REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ikp_1_A DATA FIRST_RESID 2 DATA SEQUENCE EEAFDLWNEc AKAcVLDLKD GVRSSRMSVD PAIADTNGQG VLHYSMVLEG DATA SEQUENCE GNDALKLAID NALSITSDGL TIRLEGGVEP NKPVRYSYTR QARGSWSLNW DATA SEQUENCE LVPIGHEKPS NIKVFIHELN AGNQLSHMSP IYTIEMGDEL LAKLARDATF DATA SEQUENCE FVRAHESNEM QPTLAISHAG VSVVMAQXXX XXXKRWSEWA SGKVLcLLDQ DATA SEQUENCE LDGVYNYLAQ QRcNLDDTWE GKIYRVLAGN PAKHDLDIKP TVISHRLHFP DATA SEQUENCE EGGSLAALTA HQAcHLPLET FTRHRQPRGA EQLEQcGYPV QRLVALYLAA DATA SEQUENCE RLSWNQVDQV IRNALASPGS GGDLGEAIRE QPEQARLALT LAAAESERFV DATA SEQUENCE RQGTGNDEAG AANADVVSLT cPVAAGEcAG PADSGDALLE RNYPTGAEFL DATA SEQUENCE GDGGDVSFST RGTQNWTVER LLQAHRQLEE RGYVFVGYHG TFLEAAQSIV DATA SEQUENCE FGGVRARSQD LDAIWRGFYI AGDPALAYGY AQDQEPDARG RIRNGALLRV DATA SEQUENCE YVPRSSLPGF YRTSLTLAAP EAAGEVERLI GHPLPLRLDA ITGPEEEGGR DATA SEQUENCE LETILGWPLA ERTVVIPSAI PTDPRNVGGD LDPSSIPDKE QAISALPDYA DATA SEQUENCE SQPGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.636 176.600 0.059 0.000 1.382 2 E CA 0.000 56.425 56.400 0.041 0.000 0.976 2 E CB 0.000 29.723 29.700 0.038 0.000 0.812 3 E N 0.800 121.039 120.200 0.065 0.000 2.106 3 E HA 0.031 4.380 4.350 -0.002 0.000 0.192 3 E C 0.651 177.338 176.600 0.145 0.000 0.984 3 E CA 0.967 57.422 56.400 0.091 0.000 0.806 3 E CB -0.026 29.724 29.700 0.082 0.000 0.750 3 E HN 0.456 nan 8.360 nan 0.000 0.458 4 A N 0.288 123.176 122.820 0.114 0.000 2.366 4 A HA 0.449 4.768 4.320 -0.002 0.000 0.249 4 A C -0.238 177.480 177.584 0.223 0.000 1.084 4 A CA -0.105 51.998 52.037 0.111 0.000 0.794 4 A CB 0.033 19.043 19.000 0.017 0.000 1.034 4 A HN 0.388 nan 8.150 nan 0.000 0.491 5 F N -1.123 118.809 119.950 -0.029 0.000 2.711 5 F HA 0.625 5.151 4.527 -0.002 0.000 0.313 5 F C -1.190 174.584 175.800 -0.042 0.000 1.141 5 F CA -1.190 56.796 58.000 -0.022 0.000 0.941 5 F CB 1.539 40.535 39.000 -0.007 0.000 1.349 5 F HN 0.384 nan 8.300 nan 0.000 0.464 6 D N 2.615 123.005 120.400 -0.017 0.000 2.477 6 D HA 0.183 4.821 4.640 -0.002 0.000 0.239 6 D C 0.632 176.891 176.300 -0.068 0.000 1.102 6 D CA -0.291 53.617 54.000 -0.154 0.000 0.901 6 D CB 1.492 42.277 40.800 -0.026 0.000 1.026 6 D HN 0.741 nan 8.370 nan 0.000 0.515 7 L N 4.815 125.831 121.223 -0.345 0.000 1.990 7 L HA -0.121 4.218 4.340 -0.002 0.000 0.213 7 L C 1.574 178.475 176.870 0.052 0.000 1.072 7 L CA 1.820 56.599 54.840 -0.102 0.000 0.755 7 L CB -0.435 41.365 42.059 -0.433 0.000 0.889 7 L HN 0.469 nan 8.230 nan 0.000 0.432 8 W N -0.415 120.873 121.300 -0.019 0.000 2.678 8 W HA -0.002 4.657 4.660 -0.002 0.000 0.256 8 W C 2.325 178.834 176.519 -0.016 0.000 1.280 8 W CA 0.455 57.785 57.345 -0.026 0.000 1.345 8 W CB -1.119 28.313 29.460 -0.047 0.000 1.118 8 W HN 0.357 nan 8.180 nan 0.000 0.629 9 N N -0.014 118.803 118.700 0.194 0.000 2.439 9 N HA -0.060 4.678 4.740 -0.002 0.000 0.176 9 N C 1.339 176.906 175.510 0.095 0.000 1.029 9 N CA 0.873 53.995 53.050 0.120 0.000 0.886 9 N CB -0.069 38.469 38.487 0.086 0.000 1.057 9 N HN 0.272 nan 8.380 nan 0.000 0.437 10 E N -0.255 120.014 120.200 0.115 0.000 2.250 10 E HA 0.096 4.445 4.350 -0.002 0.000 0.192 10 E C 0.785 177.441 176.600 0.094 0.000 0.986 10 E CA 0.460 56.923 56.400 0.105 0.000 0.849 10 E CB 0.309 30.096 29.700 0.144 0.000 0.797 10 E HN 0.239 nan 8.360 nan 0.000 0.482 11 c N 0.405 119.081 118.600 0.127 0.000 2.884 11 c HA 0.438 5.007 4.570 -0.002 0.000 0.287 11 c C 2.138 176.265 174.090 0.062 0.000 1.310 11 c CA -0.348 56.040 56.329 0.097 0.000 1.725 11 c CB -0.571 42.029 42.510 0.151 0.000 2.060 11 c HN 0.428 nan 8.230 nan 0.000 0.618 12 A N 1.572 124.424 122.820 0.053 0.000 1.930 12 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 12 A C 2.181 179.681 177.584 -0.140 0.000 1.175 12 A CA 1.537 53.573 52.037 -0.001 0.000 0.627 12 A CB -0.120 18.886 19.000 0.010 0.000 0.815 12 A HN 0.659 nan 8.150 nan 0.000 0.443 13 K N -1.801 118.523 120.400 -0.127 0.000 2.159 13 K HA 0.505 4.824 4.320 -0.002 0.000 0.210 13 K C 0.212 176.709 176.600 -0.172 0.000 1.026 13 K CA 0.831 56.993 56.287 -0.209 0.000 0.959 13 K CB 0.259 32.692 32.500 -0.112 0.000 0.890 13 K HN 0.387 nan 8.250 nan 0.000 0.459 14 A N 0.612 123.388 122.820 -0.075 0.000 2.565 14 A HA 0.488 4.806 4.320 -0.002 0.000 0.298 14 A C -1.237 176.338 177.584 -0.014 0.000 1.062 14 A CA -0.965 51.048 52.037 -0.040 0.000 0.723 14 A CB 0.656 19.636 19.000 -0.034 0.000 1.282 14 A HN 0.474 nan 8.150 nan 0.000 0.400 15 c N 0.059 118.654 118.600 -0.009 0.000 3.090 15 c HA 0.917 5.485 4.570 -0.002 0.000 0.305 15 c C -1.031 173.037 174.090 -0.036 0.000 1.292 15 c CA -0.777 55.544 56.329 -0.014 0.000 1.482 15 c CB 0.937 43.448 42.510 0.001 0.000 1.897 15 c HN 1.067 nan 8.230 nan 0.000 0.469 16 V N 2.850 122.734 119.914 -0.050 0.000 2.409 16 V HA 0.418 4.537 4.120 -0.002 0.000 0.290 16 V C -0.272 175.764 176.094 -0.096 0.000 1.017 16 V CA -0.188 62.076 62.300 -0.060 0.000 0.841 16 V CB 1.298 33.099 31.823 -0.037 0.000 1.003 16 V HN 0.834 nan 8.190 nan 0.000 0.426 17 L N 4.094 125.230 121.223 -0.144 0.000 2.265 17 L HA 0.448 4.786 4.340 -0.002 0.000 0.288 17 L C 0.314 177.102 176.870 -0.136 0.000 1.058 17 L CA -0.302 54.412 54.840 -0.210 0.000 0.809 17 L CB 1.087 42.923 42.059 -0.372 0.000 1.179 17 L HN 0.559 nan 8.230 nan 0.000 0.429 18 D N 4.131 124.467 120.400 -0.107 0.000 2.343 18 D HA 0.123 4.762 4.640 -0.002 0.000 0.255 18 D C 0.422 176.684 176.300 -0.064 0.000 1.187 18 D CA 0.128 54.088 54.000 -0.066 0.000 0.875 18 D CB 1.306 42.080 40.800 -0.043 0.000 1.136 18 D HN 0.432 nan 8.370 nan 0.000 0.469 19 L N 3.975 125.169 121.223 -0.048 0.000 2.766 19 L HA 0.084 4.423 4.340 -0.002 0.000 0.242 19 L C 2.236 179.095 176.870 -0.017 0.000 1.136 19 L CA -0.228 54.591 54.840 -0.034 0.000 0.933 19 L CB 0.086 42.127 42.059 -0.031 0.000 1.241 19 L HN 0.397 nan 8.230 nan 0.000 0.522 20 K N -0.501 119.890 120.400 -0.016 0.000 2.209 20 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 20 K C 0.431 177.028 176.600 -0.006 0.000 1.048 20 K CA 1.385 57.666 56.287 -0.010 0.000 0.940 20 K CB 0.021 32.515 32.500 -0.010 0.000 0.729 20 K HN 0.152 nan 8.250 nan 0.000 0.451 21 D N 0.920 121.317 120.400 -0.004 0.000 2.342 21 D HA 0.190 4.828 4.640 -0.002 0.000 0.221 21 D C 0.572 176.875 176.300 0.005 0.000 1.101 21 D CA 0.808 54.809 54.000 0.001 0.000 0.837 21 D CB 0.988 41.789 40.800 0.003 0.000 0.938 21 D HN 0.509 nan 8.370 nan 0.000 0.508 22 G N -0.041 108.761 108.800 0.004 0.000 2.373 22 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.634 22 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.634 22 G C -0.722 174.188 174.900 0.017 0.000 1.267 22 G CA -0.501 44.604 45.100 0.009 0.000 1.008 22 G HN 0.124 nan 8.290 nan 0.000 0.497 23 V N 1.141 121.071 119.914 0.026 0.000 2.901 23 V HA 0.481 4.599 4.120 -0.002 0.000 0.307 23 V C 0.380 176.531 176.094 0.094 0.000 1.084 23 V CA 0.235 62.568 62.300 0.055 0.000 1.184 23 V CB 0.583 32.444 31.823 0.063 0.000 0.941 23 V HN 0.807 nan 8.190 nan 0.000 0.493 24 R N 4.280 124.849 120.500 0.115 0.000 2.711 24 R HA 0.687 5.025 4.340 -0.002 0.000 0.284 24 R C -0.576 175.904 176.300 0.300 0.000 0.968 24 R CA -0.336 55.876 56.100 0.186 0.000 0.924 24 R CB 1.823 32.155 30.300 0.053 0.000 1.162 24 R HN 0.924 nan 8.270 nan 0.000 0.465 25 S N -0.992 114.887 115.700 0.297 0.000 2.564 25 S HA 0.644 5.112 4.470 -0.002 0.000 0.274 25 S C -0.958 173.425 174.600 -0.362 0.000 1.124 25 S CA -0.757 57.411 58.200 -0.052 0.000 0.869 25 S CB 2.286 65.382 63.200 -0.173 0.000 1.105 25 S HN 0.439 nan 8.310 nan 0.000 0.472 26 S N 1.012 116.331 115.700 -0.636 0.000 2.575 26 S HA 0.550 5.018 4.470 -0.002 0.000 0.278 26 S C -1.000 173.274 174.600 -0.542 0.000 1.139 26 S CA -0.773 56.954 58.200 -0.788 0.000 0.954 26 S CB 0.951 63.332 63.200 -1.364 0.000 1.054 26 S HN 0.694 nan 8.310 nan 0.000 0.483 27 R N 3.172 123.417 120.500 -0.426 0.000 2.490 27 R HA 0.343 4.682 4.340 -0.002 0.000 0.280 27 R C -0.453 175.600 176.300 -0.412 0.000 1.077 27 R CA 0.135 56.041 56.100 -0.323 0.000 1.065 27 R CB 0.545 30.723 30.300 -0.203 0.000 1.003 27 R HN 0.693 nan 8.270 nan 0.000 0.470 28 M N 1.839 121.234 119.600 -0.342 0.000 2.018 28 M HA 0.220 4.698 4.480 -0.002 0.000 0.311 28 M C -0.695 175.600 176.300 -0.008 0.000 0.928 28 M CA -0.165 54.849 55.300 -0.477 0.000 0.911 28 M CB 1.731 34.116 32.600 -0.358 0.000 1.447 28 M HN 0.323 nan 8.290 nan 0.000 0.407 29 S N 2.206 117.981 115.700 0.125 0.000 2.451 29 S HA 0.723 5.192 4.470 -0.002 0.000 0.301 29 S C -0.294 174.501 174.600 0.326 0.000 1.116 29 S CA -0.764 57.559 58.200 0.204 0.000 1.093 29 S CB 1.977 65.241 63.200 0.106 0.000 1.017 29 S HN 0.443 nan 8.310 nan 0.000 0.482 30 V N 2.432 122.490 119.914 0.240 0.000 2.680 30 V HA 0.312 4.431 4.120 -0.002 0.000 0.309 30 V C -0.045 176.106 176.094 0.095 0.000 1.052 30 V CA -1.046 61.351 62.300 0.162 0.000 0.908 30 V CB 1.973 33.897 31.823 0.168 0.000 1.001 30 V HN 0.850 nan 8.190 nan 0.000 0.431 31 D N 6.672 127.102 120.400 0.049 0.000 2.502 31 D HA 0.000 4.639 4.640 -0.002 0.000 0.249 31 D C -1.092 175.232 176.300 0.039 0.000 1.188 31 D CA -0.984 53.036 54.000 0.033 0.000 0.890 31 D CB 1.681 42.485 40.800 0.005 0.000 1.140 31 D HN 0.301 nan 8.370 nan 0.000 0.505 32 P HA -0.198 nan 4.420 nan 0.000 0.218 32 P C 1.027 178.351 177.300 0.040 0.000 1.146 32 P CA 1.098 64.227 63.100 0.048 0.000 0.813 32 P CB 0.091 31.817 31.700 0.043 0.000 0.778 33 A N -0.350 122.486 122.820 0.027 0.000 2.076 33 A HA -0.142 4.176 4.320 -0.002 0.000 0.220 33 A C 2.291 179.885 177.584 0.017 0.000 1.160 33 A CA 1.124 53.172 52.037 0.020 0.000 0.653 33 A CB -1.375 17.630 19.000 0.007 0.000 0.801 33 A HN 0.196 nan 8.150 nan 0.000 0.455 34 I N -0.776 119.806 120.570 0.019 0.000 2.277 34 I HA -0.154 4.014 4.170 -0.002 0.000 0.243 34 I C 2.846 178.986 176.117 0.040 0.000 1.094 34 I CA 0.963 62.273 61.300 0.016 0.000 1.393 34 I CB -0.373 37.630 38.000 0.006 0.000 1.078 34 I HN 0.298 nan 8.210 nan 0.000 0.417 35 A N -0.014 122.842 122.820 0.060 0.000 2.121 35 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 35 A C 1.407 179.037 177.584 0.078 0.000 1.154 35 A CA 1.403 53.487 52.037 0.078 0.000 0.679 35 A CB -0.380 18.674 19.000 0.089 0.000 0.795 35 A HN 0.362 nan 8.150 nan 0.000 0.458 36 D N 0.076 120.516 120.400 0.068 0.000 2.358 36 D HA 0.086 4.725 4.640 -0.002 0.000 0.224 36 D C -0.063 176.276 176.300 0.065 0.000 1.123 36 D CA 0.210 54.262 54.000 0.087 0.000 0.833 36 D CB -0.030 40.816 40.800 0.077 0.000 0.946 36 D HN 0.183 nan 8.370 nan 0.000 0.505 37 T N 1.230 115.794 114.554 0.016 0.000 2.932 37 T HA 0.022 4.371 4.350 -0.002 0.000 0.312 37 T C 1.463 176.056 174.700 -0.180 0.000 1.071 37 T CA -0.047 62.024 62.100 -0.048 0.000 1.128 37 T CB 0.860 69.700 68.868 -0.047 0.000 0.984 37 T HN 0.066 nan 8.240 nan 0.000 0.549 38 N N 1.070 119.645 118.700 -0.208 0.000 2.412 38 N HA 0.066 4.804 4.740 -0.002 0.000 0.184 38 N C 1.183 176.485 175.510 -0.346 0.000 1.101 38 N CA 0.064 52.883 53.050 -0.384 0.000 0.881 38 N CB 0.259 38.664 38.487 -0.138 0.000 0.969 38 N HN 0.685 nan 8.380 nan 0.000 0.459 39 G N 0.429 109.091 108.800 -0.229 0.000 2.773 39 G HA2 0.401 4.360 3.960 -0.002 0.000 0.186 39 G HA3 0.401 4.360 3.960 -0.002 0.000 0.186 39 G C -0.450 174.349 174.900 -0.168 0.000 1.411 39 G CA -0.224 44.754 45.100 -0.203 0.000 1.054 39 G HN 0.216 nan 8.290 nan 0.000 0.579 40 Q N -1.754 117.931 119.800 -0.191 0.000 2.379 40 Q HA 0.678 5.017 4.340 -0.002 0.000 0.278 40 Q C -0.745 175.233 176.000 -0.037 0.000 1.068 40 Q CA -1.066 54.690 55.803 -0.079 0.000 0.816 40 Q CB 2.291 30.852 28.738 -0.295 0.000 1.387 40 Q HN 0.959 nan 8.270 nan 0.000 0.413 41 G N 0.216 109.184 108.800 0.280 0.000 2.600 41 G HA2 0.574 4.532 3.960 -0.002 0.000 0.293 41 G HA3 0.574 4.532 3.960 -0.002 0.000 0.293 41 G C -1.714 173.475 174.900 0.482 0.000 1.408 41 G CA -0.639 44.687 45.100 0.377 0.000 0.782 41 G HN 0.471 nan 8.290 nan 0.000 0.482 42 V N 0.486 120.632 119.914 0.386 0.000 2.577 42 V HA 0.461 4.580 4.120 -0.002 0.000 0.303 42 V C -0.334 175.897 176.094 0.228 0.000 1.042 42 V CA -0.531 61.969 62.300 0.333 0.000 0.872 42 V CB 1.551 33.594 31.823 0.366 0.000 0.998 42 V HN 0.627 nan 8.190 nan 0.000 0.423 43 L N 4.572 125.911 121.223 0.193 0.000 2.276 43 L HA 0.489 4.828 4.340 -0.002 0.000 0.286 43 L C 0.056 176.975 176.870 0.082 0.000 1.061 43 L CA -0.243 54.622 54.840 0.042 0.000 0.807 43 L CB 0.647 42.726 42.059 0.034 0.000 1.177 43 L HN 0.705 nan 8.230 nan 0.000 0.429 44 H N 3.769 122.735 119.070 -0.174 0.000 2.595 44 H HA 0.319 4.874 4.556 -0.003 0.000 0.313 44 H C -1.327 173.753 175.328 -0.413 0.000 1.023 44 H CA -0.780 55.182 56.048 -0.142 0.000 1.218 44 H CB 0.658 30.421 29.762 0.002 0.000 1.403 44 H HN 0.450 nan 8.280 nan 0.000 0.477 45 Y N 3.272 123.363 120.300 -0.348 0.000 2.320 45 Y HA 0.269 4.817 4.550 -0.002 0.000 0.334 45 Y C 0.268 175.762 175.900 -0.675 0.000 1.055 45 Y CA -0.192 57.415 58.100 -0.822 0.000 1.143 45 Y CB 1.691 38.956 38.460 -1.991 0.000 1.193 45 Y HN 0.627 nan 8.280 nan 0.000 0.477 46 S N 4.002 119.494 115.700 -0.348 0.000 2.588 46 S HA 0.901 5.370 4.470 -0.002 0.000 0.269 46 S C -1.013 173.569 174.600 -0.031 0.000 1.157 46 S CA -1.053 57.052 58.200 -0.159 0.000 0.824 46 S CB 2.043 65.121 63.200 -0.205 0.000 1.126 46 S HN 0.753 nan 8.310 nan 0.000 0.464 47 M N -0.249 119.385 119.600 0.057 0.000 2.605 47 M HA 0.632 5.111 4.480 -0.002 0.000 0.281 47 M C -2.218 174.134 176.300 0.087 0.000 1.166 47 M CA -0.979 54.370 55.300 0.082 0.000 0.875 47 M CB 1.447 34.085 32.600 0.064 0.000 1.732 47 M HN 0.397 nan 8.290 nan 0.000 0.504 48 V N 3.160 123.132 119.914 0.097 0.000 2.370 48 V HA 0.515 4.634 4.120 -0.002 0.000 0.279 48 V C -0.341 175.721 176.094 -0.055 0.000 1.029 48 V CA -0.527 61.814 62.300 0.069 0.000 0.870 48 V CB 1.487 33.422 31.823 0.186 0.000 0.984 48 V HN 0.702 nan 8.190 nan 0.000 0.451 49 L N 5.441 126.513 121.223 -0.252 0.000 2.282 49 L HA 0.564 4.903 4.340 -0.002 0.000 0.288 49 L C 0.444 177.155 176.870 -0.266 0.000 1.033 49 L CA -0.195 54.428 54.840 -0.362 0.000 0.807 49 L CB 1.320 42.893 42.059 -0.811 0.000 1.209 49 L HN 0.703 nan 8.230 nan 0.000 0.423 50 E N 1.923 122.049 120.200 -0.123 0.000 3.666 50 E HA 0.339 4.688 4.350 -0.002 0.000 0.299 50 E C 0.418 177.007 176.600 -0.019 0.000 0.666 50 E CA -0.909 55.465 56.400 -0.043 0.000 1.878 50 E CB 0.087 29.786 29.700 -0.002 0.000 2.004 50 E HN 0.626 nan 8.360 nan 0.000 0.422 51 G N -0.583 108.220 108.800 0.004 0.000 2.225 51 G HA2 0.273 4.232 3.960 -0.002 0.000 0.245 51 G HA3 0.273 4.232 3.960 -0.002 0.000 0.245 51 G C 0.738 175.643 174.900 0.008 0.000 1.249 51 G CA 0.485 45.594 45.100 0.015 0.000 0.919 51 G HN 0.670 nan 8.290 nan 0.000 0.486 52 G N 2.360 111.177 108.800 0.028 0.000 2.194 52 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.236 52 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.236 52 G C 1.140 176.073 174.900 0.056 0.000 0.987 52 G CA 0.714 45.833 45.100 0.031 0.000 0.635 52 G HN 1.318 nan 8.290 nan 0.000 0.520 53 N N 1.780 120.517 118.700 0.061 0.000 2.571 53 N HA 0.057 4.796 4.740 -0.002 0.000 0.189 53 N C 1.137 176.833 175.510 0.309 0.000 1.154 53 N CA 1.522 54.641 53.050 0.116 0.000 0.907 53 N CB -0.198 38.253 38.487 -0.060 0.000 0.977 53 N HN 0.523 nan 8.380 nan 0.000 0.449 54 D N -1.230 119.300 120.400 0.216 0.000 2.368 54 D HA 0.235 4.873 4.640 -0.002 0.000 0.218 54 D C -0.291 176.096 176.300 0.145 0.000 1.112 54 D CA -0.416 53.703 54.000 0.198 0.000 0.834 54 D CB -0.086 40.800 40.800 0.143 0.000 0.953 54 D HN 0.260 nan 8.370 nan 0.000 0.505 55 A N 0.844 123.750 122.820 0.143 0.000 3.474 55 A HA 0.491 4.810 4.320 -0.002 0.000 0.251 55 A C -0.975 176.700 177.584 0.151 0.000 1.062 55 A CA -0.591 51.517 52.037 0.118 0.000 0.945 55 A CB -0.122 18.910 19.000 0.053 0.000 1.296 55 A HN 0.175 nan 8.150 nan 0.000 0.592 56 L N -0.095 121.250 121.223 0.202 0.000 2.393 56 L HA 0.632 4.970 4.340 -0.002 0.000 0.260 56 L C -0.435 176.508 176.870 0.122 0.000 1.002 56 L CA -0.723 54.215 54.840 0.164 0.000 0.818 56 L CB 2.839 44.993 42.059 0.160 0.000 1.369 56 L HN 0.313 nan 8.230 nan 0.000 0.412 57 K N 3.508 123.935 120.400 0.046 0.000 2.579 57 K HA 0.623 4.941 4.320 -0.002 0.000 0.250 57 K C -1.490 175.080 176.600 -0.049 0.000 0.952 57 K CA -0.435 55.821 56.287 -0.052 0.000 0.857 57 K CB 1.997 34.410 32.500 -0.146 0.000 1.123 57 K HN 0.406 nan 8.250 nan 0.000 0.433 58 L N 1.679 122.877 121.223 -0.041 0.000 2.322 58 L HA 0.879 5.218 4.340 -0.002 0.000 0.269 58 L C -0.296 176.515 176.870 -0.097 0.000 1.012 58 L CA -0.976 53.794 54.840 -0.117 0.000 0.815 58 L CB 1.881 43.920 42.059 -0.033 0.000 1.295 58 L HN 0.657 nan 8.230 nan 0.000 0.438 59 A N 2.042 124.783 122.820 -0.133 0.000 2.604 59 A HA 0.772 5.091 4.320 -0.002 0.000 0.295 59 A C -1.291 176.311 177.584 0.031 0.000 1.067 59 A CA -0.428 51.593 52.037 -0.026 0.000 0.683 59 A CB 1.455 20.462 19.000 0.013 0.000 1.281 59 A HN 0.605 nan 8.150 nan 0.000 0.407 60 I N 2.593 123.156 120.570 -0.011 0.000 2.405 60 I HA 0.323 4.492 4.170 -0.002 0.000 0.280 60 I C -0.334 175.810 176.117 0.045 0.000 1.027 60 I CA -0.186 61.101 61.300 -0.023 0.000 1.161 60 I CB 0.860 38.721 38.000 -0.232 0.000 1.300 60 I HN 0.816 nan 8.210 nan 0.000 0.463 61 D N 3.812 124.331 120.400 0.197 0.000 3.245 61 D HA -0.289 4.350 4.640 -0.002 0.000 0.196 61 D C 0.532 176.889 176.300 0.095 0.000 1.370 61 D CA 1.254 55.387 54.000 0.221 0.000 1.087 61 D CB -0.255 40.600 40.800 0.091 0.000 0.612 61 D HN 0.503 nan 8.370 nan 0.000 0.704 62 N N -0.003 118.706 118.700 0.014 0.000 2.230 62 N HA 0.424 5.162 4.740 -0.002 0.000 0.202 62 N C 0.894 176.380 175.510 -0.040 0.000 1.119 62 N CA 0.729 53.756 53.050 -0.038 0.000 0.851 62 N CB 0.474 38.929 38.487 -0.053 0.000 0.990 62 N HN 0.382 nan 8.380 nan 0.000 0.497 63 A N -0.116 122.684 122.820 -0.034 0.000 2.016 63 A HA 0.122 4.441 4.320 -0.002 0.000 0.217 63 A C 0.599 178.143 177.584 -0.067 0.000 1.162 63 A CA 0.843 52.850 52.037 -0.049 0.000 0.662 63 A CB 0.150 19.122 19.000 -0.046 0.000 0.812 63 A HN 0.219 nan 8.150 nan 0.000 0.450 64 L N -0.906 120.263 121.223 -0.089 0.000 2.482 64 L HA 0.649 4.987 4.340 -0.002 0.000 0.263 64 L C -1.379 175.433 176.870 -0.097 0.000 0.957 64 L CA -0.101 54.672 54.840 -0.111 0.000 0.836 64 L CB 2.306 44.240 42.059 -0.208 0.000 1.324 64 L HN -0.060 nan 8.230 nan 0.000 0.406 65 S N 5.199 120.853 115.700 -0.077 0.000 2.571 65 S HA 0.789 5.257 4.470 -0.002 0.000 0.284 65 S C -0.971 173.600 174.600 -0.049 0.000 1.128 65 S CA -0.340 57.819 58.200 -0.068 0.000 0.970 65 S CB 1.494 64.647 63.200 -0.078 0.000 1.039 65 S HN 0.451 nan 8.310 nan 0.000 0.485 66 I N 2.194 122.752 120.570 -0.019 0.000 2.406 66 I HA 0.428 4.597 4.170 -0.002 0.000 0.290 66 I C -0.205 175.928 176.117 0.028 0.000 0.999 66 I CA -0.118 61.202 61.300 0.033 0.000 1.124 66 I CB 2.085 40.169 38.000 0.140 0.000 1.289 66 I HN 0.454 nan 8.210 nan 0.000 0.441 67 T N 3.865 118.420 114.554 0.000 0.000 2.786 67 T HA 0.449 4.798 4.350 -0.002 0.000 0.283 67 T C -0.482 174.248 174.700 0.051 0.000 0.992 67 T CA -0.642 61.445 62.100 -0.022 0.000 0.954 67 T CB 1.288 70.085 68.868 -0.119 0.000 0.934 67 T HN 0.494 nan 8.240 nan 0.000 0.440 68 S N 2.246 118.030 115.700 0.139 0.000 2.552 68 S HA 0.421 4.890 4.470 -0.002 0.000 0.314 68 S C -0.102 174.608 174.600 0.184 0.000 1.099 68 S CA -0.809 57.494 58.200 0.172 0.000 1.070 68 S CB 0.641 64.068 63.200 0.378 0.000 0.998 68 S HN 0.786 nan 8.310 nan 0.000 0.474 69 D N 2.920 123.393 120.400 0.122 0.000 2.469 69 D HA 0.272 4.910 4.640 -0.002 0.000 0.215 69 D C 1.245 177.586 176.300 0.069 0.000 1.154 69 D CA 0.463 54.528 54.000 0.109 0.000 0.832 69 D CB -0.032 40.823 40.800 0.092 0.000 1.008 69 D HN 0.902 nan 8.370 nan 0.000 0.506 70 G N 0.518 109.361 108.800 0.071 0.000 2.258 70 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.233 70 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.233 70 G C 0.858 175.754 174.900 -0.007 0.000 1.006 70 G CA 0.381 45.511 45.100 0.051 0.000 0.620 70 G HN 0.370 nan 8.290 nan 0.000 0.511 71 L N 0.630 121.835 121.223 -0.030 0.000 2.349 71 L HA 0.346 4.684 4.340 -0.002 0.000 0.200 71 L C 1.598 178.394 176.870 -0.124 0.000 1.064 71 L CA 1.512 56.310 54.840 -0.069 0.000 0.821 71 L CB 0.184 42.213 42.059 -0.050 0.000 1.027 71 L HN 0.532 nan 8.230 nan 0.000 0.476 72 T N -2.245 112.247 114.554 -0.103 0.000 2.887 72 T HA 0.639 4.987 4.350 -0.002 0.000 0.292 72 T C -0.665 173.964 174.700 -0.118 0.000 1.087 72 T CA -0.518 61.500 62.100 -0.137 0.000 1.009 72 T CB 2.498 71.309 68.868 -0.095 0.000 1.203 72 T HN -0.054 nan 8.240 nan 0.000 0.518 73 I N 1.410 121.908 120.570 -0.119 0.000 2.448 73 I HA 0.399 4.568 4.170 -0.002 0.000 0.281 73 I C 0.074 176.150 176.117 -0.069 0.000 1.027 73 I CA -0.823 60.400 61.300 -0.128 0.000 1.111 73 I CB 1.548 39.375 38.000 -0.288 0.000 1.236 73 I HN 0.456 nan 8.210 nan 0.000 0.452 74 R N 6.484 126.948 120.500 -0.059 0.000 2.368 74 R HA 0.741 5.080 4.340 -0.002 0.000 0.302 74 R C -1.062 175.196 176.300 -0.070 0.000 1.002 74 R CA -0.659 55.399 56.100 -0.070 0.000 0.929 74 R CB 1.612 31.874 30.300 -0.065 0.000 1.073 74 R HN 0.489 nan 8.270 nan 0.000 0.464 75 L N 2.342 123.511 121.223 -0.089 0.000 2.365 75 L HA 0.512 4.851 4.340 -0.002 0.000 0.273 75 L C -0.353 176.484 176.870 -0.055 0.000 1.000 75 L CA -0.671 54.133 54.840 -0.059 0.000 0.819 75 L CB 2.010 44.033 42.059 -0.061 0.000 1.284 75 L HN 0.753 nan 8.230 nan 0.000 0.418 76 E N 1.677 121.848 120.200 -0.048 0.000 2.372 76 E HA 0.851 5.200 4.350 -0.002 0.000 0.279 76 E C -0.859 175.716 176.600 -0.042 0.000 0.946 76 E CA -0.804 55.560 56.400 -0.059 0.000 0.769 76 E CB 2.638 32.290 29.700 -0.080 0.000 1.230 76 E HN 0.690 nan 8.360 nan 0.000 0.442 77 G N 0.039 108.819 108.800 -0.032 0.000 2.335 77 G HA2 0.640 4.599 3.960 -0.002 0.000 0.291 77 G HA3 0.640 4.599 3.960 -0.002 0.000 0.291 77 G C -0.118 174.768 174.900 -0.022 0.000 1.261 77 G CA 0.155 45.236 45.100 -0.031 0.000 0.871 77 G HN 1.529 nan 8.290 nan 0.000 0.491 78 G N -2.711 106.071 108.800 -0.029 0.000 2.381 78 G HA2 0.369 4.327 3.960 -0.002 0.000 0.672 78 G HA3 0.369 4.327 3.960 -0.002 0.000 0.672 78 G C 0.409 175.267 174.900 -0.069 0.000 1.324 78 G CA 0.533 45.610 45.100 -0.039 0.000 0.975 78 G HN 1.891 nan 8.290 nan 0.000 0.593 79 V N -0.238 119.606 119.914 -0.118 0.000 2.992 79 V HA 0.320 4.438 4.120 -0.002 0.000 0.250 79 V C 1.219 177.233 176.094 -0.134 0.000 1.090 79 V CA 2.225 64.422 62.300 -0.172 0.000 1.101 79 V CB -0.040 31.575 31.823 -0.346 0.000 0.743 79 V HN 0.711 nan 8.190 nan 0.000 0.468 80 E N 1.527 121.674 120.200 -0.088 0.000 2.324 80 E HA 0.167 4.516 4.350 -0.002 0.000 0.271 80 E C -1.136 175.461 176.600 -0.006 0.000 1.028 80 E CA -1.431 54.968 56.400 -0.003 0.000 0.890 80 E CB 1.235 30.958 29.700 0.038 0.000 1.004 80 E HN 0.324 nan 8.360 nan 0.000 0.431 81 P HA -0.082 nan 4.420 nan 0.000 0.219 81 P C 0.171 177.471 177.300 0.000 0.000 1.150 81 P CA 0.990 64.090 63.100 -0.001 0.000 0.814 81 P CB 0.534 32.236 31.700 0.005 0.000 0.787 82 N N 0.278 118.982 118.700 0.007 0.000 2.368 82 N HA 0.016 4.754 4.740 -0.002 0.000 0.176 82 N C 0.492 176.006 175.510 0.007 0.000 1.021 82 N CA 0.757 53.811 53.050 0.007 0.000 0.888 82 N CB 0.242 38.735 38.487 0.011 0.000 0.995 82 N HN 0.329 nan 8.380 nan 0.000 0.437 83 K N 1.600 122.004 120.400 0.007 0.000 2.592 83 K HA 0.382 4.700 4.320 -0.002 0.000 0.212 83 K C -2.766 173.837 176.600 0.006 0.000 1.013 83 K CA -1.525 54.768 56.287 0.010 0.000 1.034 83 K CB 1.905 34.407 32.500 0.005 0.000 1.292 83 K HN -0.086 nan 8.250 nan 0.000 0.521 84 P HA -0.071 nan 4.420 nan 0.000 0.265 84 P C -0.108 177.211 177.300 0.032 0.000 1.187 84 P CA -0.271 62.829 63.100 0.001 0.000 0.766 84 P CB 0.502 32.191 31.700 -0.017 0.000 0.820 85 V N 5.209 125.128 119.914 0.008 0.000 2.555 85 V HA 0.207 4.325 4.120 -0.002 0.000 0.286 85 V C 0.877 176.906 176.094 -0.108 0.000 1.044 85 V CA 0.279 62.603 62.300 0.039 0.000 1.026 85 V CB -0.132 31.689 31.823 -0.003 0.000 0.981 85 V HN 0.488 nan 8.190 nan 0.000 0.480 86 R N 3.860 124.168 120.500 -0.321 0.000 2.621 86 R HA 0.675 5.013 4.340 -0.002 0.000 0.284 86 R C -1.792 173.996 176.300 -0.852 0.000 0.998 86 R CA -0.720 55.076 56.100 -0.506 0.000 0.895 86 R CB 2.415 32.489 30.300 -0.377 0.000 1.195 86 R HN 0.679 nan 8.270 nan 0.000 0.450 87 Y N -0.663 119.489 120.300 -0.245 0.000 2.615 87 Y HA 0.464 5.012 4.550 -0.003 0.000 0.341 87 Y C -0.157 175.571 175.900 -0.286 0.000 1.089 87 Y CA -0.890 57.026 58.100 -0.307 0.000 1.049 87 Y CB 2.800 40.885 38.460 -0.626 0.000 1.296 87 Y HN 0.419 nan 8.280 nan 0.000 0.470 88 S N 1.200 116.886 115.700 -0.023 0.000 2.677 88 S HA 0.418 4.887 4.470 -0.002 0.000 0.283 88 S C -2.257 172.391 174.600 0.079 0.000 1.159 88 S CA -0.455 57.732 58.200 -0.023 0.000 1.001 88 S CB 0.463 63.648 63.200 -0.025 0.000 1.032 88 S HN 0.519 nan 8.310 nan 0.000 0.487 89 Y N 3.872 124.133 120.300 -0.066 0.000 2.331 89 Y HA 0.538 5.087 4.550 -0.002 0.000 0.338 89 Y C -0.010 175.863 175.900 -0.044 0.000 0.976 89 Y CA -0.431 57.679 58.100 0.016 0.000 1.137 89 Y CB 1.274 39.760 38.460 0.043 0.000 1.172 89 Y HN 0.540 nan 8.280 nan 0.000 0.478 90 T N 7.564 121.773 114.554 -0.576 0.000 2.749 90 T HA 0.299 4.648 4.350 -0.002 0.000 0.295 90 T C 0.039 174.177 174.700 -0.938 0.000 0.936 90 T CA -0.696 61.069 62.100 -0.557 0.000 1.060 90 T CB -0.000 68.683 68.868 -0.307 0.000 0.904 90 T HN 0.417 nan 8.240 nan 0.000 0.500 91 R N 3.037 123.160 120.500 -0.629 0.000 2.585 91 R HA 0.041 4.380 4.340 -0.002 0.000 0.275 91 R C 1.033 177.108 176.300 -0.376 0.000 1.018 91 R CA 0.381 56.188 56.100 -0.487 0.000 1.072 91 R CB 0.299 30.447 30.300 -0.252 0.000 0.953 91 R HN 0.765 nan 8.270 nan 0.000 0.419 92 Q N 0.223 119.813 119.800 -0.349 0.000 2.247 92 Q HA 0.302 4.641 4.340 -0.002 0.000 0.211 92 Q C -0.134 175.641 176.000 -0.376 0.000 0.861 92 Q CA 0.059 55.623 55.803 -0.398 0.000 0.949 92 Q CB 1.161 29.529 28.738 -0.616 0.000 1.115 92 Q HN 0.654 nan 8.270 nan 0.000 0.507 93 A N 0.610 123.299 122.820 -0.218 0.000 2.588 93 A HA 0.729 5.048 4.320 -0.002 0.000 0.290 93 A C -1.319 176.263 177.584 -0.003 0.000 1.136 93 A CA -0.813 51.178 52.037 -0.076 0.000 0.681 93 A CB 1.347 20.349 19.000 0.004 0.000 1.282 93 A HN 0.076 nan 8.150 nan 0.000 0.421 94 R N -0.656 119.869 120.500 0.043 0.000 2.787 94 R HA 0.758 5.096 4.340 -0.002 0.000 0.271 94 R C 0.416 176.783 176.300 0.111 0.000 0.993 94 R CA 0.245 56.387 56.100 0.070 0.000 0.993 94 R CB 1.756 32.087 30.300 0.052 0.000 1.155 94 R HN 2.095 nan 8.270 nan 0.000 0.486 95 G N 0.316 109.200 108.800 0.140 0.000 2.428 95 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.202 95 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.202 95 G C -0.891 174.137 174.900 0.214 0.000 1.247 95 G CA -0.794 44.395 45.100 0.147 0.000 1.020 95 G HN 0.509 nan 8.290 nan 0.000 0.529 96 S N 1.099 116.899 115.700 0.167 0.000 2.585 96 S HA 0.619 5.087 4.470 -0.002 0.000 0.273 96 S C -0.044 174.729 174.600 0.288 0.000 1.339 96 S CA 0.777 59.066 58.200 0.149 0.000 1.028 96 S CB 0.197 63.449 63.200 0.087 0.000 0.906 96 S HN 1.088 nan 8.310 nan 0.000 0.528 97 W N -0.059 121.302 121.300 0.102 0.000 3.167 97 W HA 0.617 5.275 4.660 -0.003 0.000 0.324 97 W C -0.958 175.635 176.519 0.123 0.000 1.230 97 W CA -0.933 56.481 57.345 0.115 0.000 1.184 97 W CB 1.098 30.644 29.460 0.143 0.000 1.414 97 W HN 0.539 nan 8.180 nan 0.000 0.551 98 S N 2.415 118.369 115.700 0.424 0.000 2.457 98 S HA 0.504 4.973 4.470 -0.002 0.000 0.289 98 S C -0.997 173.828 174.600 0.375 0.000 1.163 98 S CA -0.512 57.864 58.200 0.293 0.000 1.078 98 S CB 0.670 64.046 63.200 0.294 0.000 0.987 98 S HN 0.439 nan 8.310 nan 0.000 0.482 99 L N 6.012 127.401 121.223 0.277 0.000 2.289 99 L HA 0.615 4.954 4.340 -0.002 0.000 0.285 99 L C -0.727 176.257 176.870 0.189 0.000 1.049 99 L CA 0.125 55.176 54.840 0.351 0.000 0.804 99 L CB 0.903 43.197 42.059 0.392 0.000 1.195 99 L HN 0.703 nan 8.230 nan 0.000 0.428 100 N N 5.033 123.740 118.700 0.012 0.000 2.310 100 N HA 0.505 5.243 4.740 -0.002 0.000 0.292 100 N C -1.959 173.518 175.510 -0.054 0.000 1.049 100 N CA -0.318 52.588 53.050 -0.240 0.000 0.849 100 N CB 2.011 39.780 38.487 -1.197 0.000 1.532 100 N HN 0.717 nan 8.380 nan 0.000 0.479 101 W N 1.674 122.935 121.300 -0.066 0.000 3.127 101 W HA 0.685 5.344 4.660 -0.002 0.000 0.330 101 W C -2.069 174.572 176.519 0.205 0.000 1.187 101 W CA -0.903 56.451 57.345 0.015 0.000 1.198 101 W CB 0.733 30.221 29.460 0.046 0.000 1.408 101 W HN 0.155 nan 8.180 nan 0.000 0.529 102 L N 3.907 125.337 121.223 0.345 0.000 2.313 102 L HA 0.707 5.046 4.340 -0.002 0.000 0.283 102 L C -0.610 176.604 176.870 0.574 0.000 1.013 102 L CA -1.454 53.618 54.840 0.387 0.000 0.816 102 L CB 1.586 43.831 42.059 0.310 0.000 1.236 102 L HN 0.373 nan 8.230 nan 0.000 0.419 103 V N 4.232 124.457 119.914 0.518 0.000 2.378 103 V HA 0.396 4.515 4.120 -0.002 0.000 0.288 103 V C -2.063 174.184 176.094 0.255 0.000 1.016 103 V CA -1.546 61.005 62.300 0.419 0.000 0.840 103 V CB 1.749 33.834 31.823 0.435 0.000 0.994 103 V HN 0.594 nan 8.190 nan 0.000 0.431 104 P HA 0.504 nan 4.420 nan 0.000 0.277 104 P C -0.854 176.418 177.300 -0.047 0.000 1.240 104 P CA -0.255 62.704 63.100 -0.235 0.000 0.798 104 P CB 1.723 32.753 31.700 -1.117 0.000 0.979 105 I N -2.269 118.375 120.570 0.123 0.000 2.730 105 I HA 0.932 5.100 4.170 -0.002 0.000 0.298 105 I C -0.259 175.988 176.117 0.217 0.000 1.089 105 I CA -0.952 60.427 61.300 0.131 0.000 1.041 105 I CB 2.237 40.314 38.000 0.128 0.000 1.235 105 I HN 0.658 nan 8.210 nan 0.000 0.423 106 G N 2.343 111.231 108.800 0.147 0.000 2.335 106 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.592 106 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.592 106 G C -0.413 174.599 174.900 0.187 0.000 1.442 106 G CA -0.425 44.761 45.100 0.142 0.000 0.976 106 G HN 0.946 nan 8.290 nan 0.000 0.652 107 H N 0.053 119.185 119.070 0.103 0.000 2.387 107 H HA -0.009 4.546 4.556 -0.003 0.000 0.299 107 H C 1.533 176.898 175.328 0.061 0.000 1.090 107 H CA 1.576 57.663 56.048 0.066 0.000 1.332 107 H CB 0.529 30.323 29.762 0.054 0.000 1.386 107 H HN 0.501 nan 8.280 nan 0.000 0.516 108 E N 1.255 121.602 120.200 0.245 0.000 2.609 108 E HA 0.054 4.403 4.350 -0.002 0.000 0.208 108 E C -0.320 176.286 176.600 0.010 0.000 1.013 108 E CA -0.309 56.183 56.400 0.153 0.000 1.093 108 E CB 0.494 30.317 29.700 0.205 0.000 1.129 108 E HN 0.439 nan 8.360 nan 0.000 0.450 109 K N 0.565 120.886 120.400 -0.131 0.000 2.276 109 K HA 0.238 4.557 4.320 -0.002 0.000 0.259 109 K C -2.512 173.644 176.600 -0.740 0.000 1.001 109 K CA -1.364 54.488 56.287 -0.724 0.000 0.927 109 K CB -0.037 32.154 32.500 -0.516 0.000 0.969 109 K HN -0.282 nan 8.250 nan 0.000 0.490 110 P HA -0.028 nan 4.420 nan 0.000 0.270 110 P C -0.400 176.675 177.300 -0.374 0.000 1.223 110 P CA -0.342 62.382 63.100 -0.626 0.000 0.785 110 P CB 0.726 31.962 31.700 -0.773 0.000 0.923 111 S N -0.472 115.132 115.700 -0.160 0.000 2.552 111 S HA 0.209 4.677 4.470 -0.002 0.000 0.246 111 S C 0.146 174.751 174.600 0.008 0.000 1.019 111 S CA -0.498 57.661 58.200 -0.069 0.000 1.045 111 S CB -1.236 61.951 63.200 -0.021 0.000 0.784 111 S HN 0.575 nan 8.310 nan 0.000 0.453 112 N N 0.657 119.399 118.700 0.070 0.000 2.571 112 N HA 0.692 5.431 4.740 -0.002 0.000 0.273 112 N C -0.723 174.981 175.510 0.323 0.000 1.340 112 N CA -1.268 51.886 53.050 0.174 0.000 0.789 112 N CB 1.035 39.640 38.487 0.196 0.000 1.514 112 N HN 0.324 nan 8.380 nan 0.000 0.499 113 I N -3.715 117.036 120.570 0.302 0.000 2.863 113 I HA 0.680 4.848 4.170 -0.002 0.000 0.311 113 I C -0.851 175.428 176.117 0.270 0.000 1.026 113 I CA -1.033 60.499 61.300 0.388 0.000 1.077 113 I CB 1.750 39.939 38.000 0.315 0.000 1.262 113 I HN 0.190 nan 8.210 nan 0.000 0.461 114 K N 3.127 123.645 120.400 0.196 0.000 2.203 114 K HA 0.734 5.052 4.320 -0.002 0.000 0.251 114 K C -1.130 175.569 176.600 0.165 0.000 0.944 114 K CA -0.806 55.504 56.287 0.038 0.000 0.829 114 K CB 2.584 34.956 32.500 -0.213 0.000 1.125 114 K HN 0.569 nan 8.250 nan 0.000 0.430 115 V N 3.367 123.377 119.914 0.161 0.000 2.709 115 V HA 0.622 4.740 4.120 -0.002 0.000 0.308 115 V C -0.992 175.223 176.094 0.201 0.000 1.062 115 V CA -0.939 61.458 62.300 0.162 0.000 0.901 115 V CB 1.293 33.218 31.823 0.171 0.000 1.003 115 V HN 0.761 nan 8.190 nan 0.000 0.425 116 F N 3.573 123.543 119.950 0.034 0.000 2.668 116 F HA 0.854 5.379 4.527 -0.003 0.000 0.309 116 F C -1.577 174.167 175.800 -0.093 0.000 1.117 116 F CA -1.189 56.753 58.000 -0.098 0.000 0.951 116 F CB 1.452 40.302 39.000 -0.250 0.000 1.323 116 F HN 0.176 nan 8.300 nan 0.000 0.451 117 I N 1.789 122.382 120.570 0.038 0.000 2.509 117 I HA 0.371 4.539 4.170 -0.002 0.000 0.293 117 I C -0.907 175.276 176.117 0.110 0.000 1.020 117 I CA -0.708 60.599 61.300 0.012 0.000 1.088 117 I CB 1.671 39.575 38.000 -0.160 0.000 1.267 117 I HN 0.833 nan 8.210 nan 0.000 0.430 118 H N 4.090 123.306 119.070 0.243 0.000 2.505 118 H HA 0.356 4.911 4.556 -0.003 0.000 0.338 118 H C -0.569 174.888 175.328 0.215 0.000 1.057 118 H CA -0.686 55.480 56.048 0.197 0.000 1.202 118 H CB 1.956 31.827 29.762 0.181 0.000 1.466 118 H HN 0.468 nan 8.280 nan 0.000 0.499 119 E N 3.825 124.228 120.200 0.340 0.000 2.283 119 E HA 0.295 4.643 4.350 -0.002 0.000 0.278 119 E C -0.659 176.067 176.600 0.210 0.000 1.027 119 E CA -0.528 56.057 56.400 0.308 0.000 0.843 119 E CB 1.859 31.735 29.700 0.294 0.000 1.062 119 E HN 0.337 nan 8.360 nan 0.000 0.401 120 L N 2.805 124.127 121.223 0.165 0.000 2.346 120 L HA 0.336 4.674 4.340 -0.002 0.000 0.274 120 L C 0.166 177.094 176.870 0.097 0.000 1.007 120 L CA -1.193 53.686 54.840 0.065 0.000 0.818 120 L CB 1.210 43.258 42.059 -0.019 0.000 1.284 120 L HN 0.543 nan 8.230 nan 0.000 0.424 121 N N 1.638 120.382 118.700 0.073 0.000 2.418 121 N HA 0.305 5.044 4.740 -0.002 0.000 0.283 121 N C 0.823 176.372 175.510 0.065 0.000 1.267 121 N CA -0.090 53.005 53.050 0.076 0.000 0.975 121 N CB 0.463 38.987 38.487 0.061 0.000 1.167 121 N HN 0.616 nan 8.380 nan 0.000 0.581 122 A N -0.686 122.170 122.820 0.059 0.000 1.908 122 A HA -0.013 4.305 4.320 -0.002 0.000 0.218 122 A C 1.916 179.531 177.584 0.051 0.000 1.181 122 A CA 1.869 53.938 52.037 0.054 0.000 0.627 122 A CB -1.715 17.312 19.000 0.046 0.000 0.818 122 A HN 0.823 nan 8.150 nan 0.000 0.445 123 G N -1.428 107.399 108.800 0.044 0.000 2.776 123 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.209 123 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.209 123 G C 0.547 175.480 174.900 0.054 0.000 1.145 123 G CA 0.725 45.850 45.100 0.041 0.000 0.791 123 G HN 0.831 nan 8.290 nan 0.000 0.530 124 N N -1.418 117.320 118.700 0.065 0.000 2.782 124 N HA -0.162 4.576 4.740 -0.002 0.000 0.251 124 N C 0.003 175.568 175.510 0.091 0.000 1.101 124 N CA 0.172 53.278 53.050 0.092 0.000 0.764 124 N CB -0.728 37.836 38.487 0.128 0.000 1.122 124 N HN 0.545 nan 8.380 nan 0.000 0.561 125 Q N 0.843 120.668 119.800 0.042 0.000 2.230 125 Q HA 0.381 4.719 4.340 -0.002 0.000 0.248 125 Q C 0.100 176.084 176.000 -0.028 0.000 0.915 125 Q CA -0.536 55.280 55.803 0.021 0.000 0.900 125 Q CB 1.876 30.615 28.738 0.001 0.000 1.229 125 Q HN 0.260 nan 8.270 nan 0.000 0.439 126 L N 2.219 123.411 121.223 -0.052 0.000 2.456 126 L HA -0.020 4.319 4.340 -0.002 0.000 0.277 126 L C 0.882 177.704 176.870 -0.080 0.000 1.124 126 L CA 0.181 54.959 54.840 -0.103 0.000 0.880 126 L CB 0.468 42.428 42.059 -0.166 0.000 1.192 126 L HN 0.877 nan 8.230 nan 0.000 0.463 127 S N 2.141 117.827 115.700 -0.023 0.000 2.502 127 S HA 0.133 4.601 4.470 -0.002 0.000 0.228 127 S C 0.260 174.681 174.600 -0.299 0.000 1.061 127 S CA -0.102 58.041 58.200 -0.095 0.000 0.935 127 S CB 0.192 63.432 63.200 0.067 0.000 0.809 127 S HN 0.724 nan 8.310 nan 0.000 0.510 128 H N 0.012 119.114 119.070 0.053 0.000 2.996 128 H HA 0.695 5.249 4.556 -0.002 0.000 0.368 128 H C -1.148 174.245 175.328 0.108 0.000 1.185 128 H CA -0.723 55.377 56.048 0.087 0.000 1.160 128 H CB 1.543 31.392 29.762 0.144 0.000 1.820 128 H HN 0.196 nan 8.280 nan 0.000 0.547 129 M N 1.226 120.953 119.600 0.213 0.000 2.326 129 M HA 0.426 4.905 4.480 -0.002 0.000 0.306 129 M C -0.136 176.182 176.300 0.029 0.000 1.054 129 M CA -0.980 54.434 55.300 0.189 0.000 0.922 129 M CB 2.260 34.933 32.600 0.121 0.000 1.632 129 M HN 0.682 nan 8.290 nan 0.000 0.436 130 S N 1.841 117.419 115.700 -0.203 0.000 2.634 130 S HA 0.610 5.079 4.470 -0.002 0.000 0.261 130 S C -2.581 171.799 174.600 -0.367 0.000 1.271 130 S CA -0.945 56.946 58.200 -0.514 0.000 0.985 130 S CB 0.005 62.618 63.200 -0.977 0.000 0.968 130 S HN 0.391 nan 8.310 nan 0.000 0.568 131 P HA 0.294 nan 4.420 nan 0.000 0.272 131 P C -0.788 175.969 177.300 -0.906 0.000 1.240 131 P CA -0.302 62.414 63.100 -0.640 0.000 0.791 131 P CB 0.222 31.479 31.700 -0.739 0.000 0.978 132 I N 1.731 121.813 120.570 -0.814 0.000 2.312 132 I HA 0.175 4.343 4.170 -0.002 0.000 0.291 132 I C -0.272 175.438 176.117 -0.678 0.000 1.031 132 I CA -0.322 60.554 61.300 -0.708 0.000 1.293 132 I CB 0.040 37.460 38.000 -0.967 0.000 1.403 132 I HN 0.255 nan 8.210 nan 0.000 0.484 133 Y N 4.074 124.190 120.300 -0.306 0.000 2.342 133 Y HA 0.364 4.913 4.550 -0.002 0.000 0.334 133 Y C 0.635 176.399 175.900 -0.228 0.000 1.067 133 Y CA -0.672 57.126 58.100 -0.503 0.000 1.128 133 Y CB 1.515 39.529 38.460 -0.744 0.000 1.200 133 Y HN 0.379 nan 8.280 nan 0.000 0.464 134 T N 5.238 119.818 114.554 0.042 0.000 2.771 134 T HA 0.604 4.952 4.350 -0.002 0.000 0.281 134 T C -0.401 174.467 174.700 0.281 0.000 0.982 134 T CA -0.508 61.681 62.100 0.149 0.000 0.978 134 T CB 0.251 69.185 68.868 0.110 0.000 0.930 134 T HN 0.380 nan 8.240 nan 0.000 0.447 135 I N 2.726 123.429 120.570 0.221 0.000 2.410 135 I HA 0.299 4.467 4.170 -0.002 0.000 0.286 135 I C 0.018 176.202 176.117 0.112 0.000 1.009 135 I CA -0.994 60.416 61.300 0.183 0.000 1.111 135 I CB 1.877 39.978 38.000 0.167 0.000 1.262 135 I HN 0.455 nan 8.210 nan 0.000 0.443 136 E N 6.273 126.511 120.200 0.063 0.000 2.366 136 E HA 0.122 4.471 4.350 -0.002 0.000 0.266 136 E C 0.189 176.784 176.600 -0.007 0.000 1.015 136 E CA 0.490 56.908 56.400 0.030 0.000 0.906 136 E CB 0.711 30.415 29.700 0.007 0.000 0.979 136 E HN 0.443 nan 8.360 nan 0.000 0.443 137 M N 2.486 122.079 119.600 -0.012 0.000 2.393 137 M HA 0.294 4.773 4.480 -0.002 0.000 0.270 137 M C 0.656 176.882 176.300 -0.123 0.000 1.127 137 M CA 0.862 56.127 55.300 -0.059 0.000 1.104 137 M CB -0.423 32.175 32.600 -0.004 0.000 1.523 137 M HN 0.625 nan 8.290 nan 0.000 0.546 138 G N 1.482 110.246 108.800 -0.061 0.000 2.716 138 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.686 138 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.686 138 G C 0.019 174.923 174.900 0.007 0.000 1.337 138 G CA -0.200 44.894 45.100 -0.010 0.000 0.829 138 G HN 0.260 nan 8.290 nan 0.000 0.599 139 D N 0.159 120.582 120.400 0.038 0.000 2.104 139 D HA -0.107 4.532 4.640 -0.002 0.000 0.194 139 D C 2.168 178.481 176.300 0.021 0.000 0.994 139 D CA 1.775 55.785 54.000 0.018 0.000 0.830 139 D CB 0.148 40.961 40.800 0.022 0.000 0.959 139 D HN 0.564 nan 8.370 nan 0.000 0.452 140 E N 0.310 120.527 120.200 0.029 0.000 2.072 140 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 140 E C 1.979 178.591 176.600 0.019 0.000 0.985 140 E CA 0.359 56.775 56.400 0.026 0.000 0.801 140 E CB -0.404 29.314 29.700 0.030 0.000 0.750 140 E HN 0.144 nan 8.360 nan 0.000 0.452 141 L N 0.183 121.407 121.223 0.001 0.000 2.141 141 L HA -0.026 4.313 4.340 -0.002 0.000 0.209 141 L C 1.997 178.881 176.870 0.023 0.000 1.094 141 L CA 1.438 56.277 54.840 -0.001 0.000 0.763 141 L CB -0.481 41.557 42.059 -0.035 0.000 0.908 141 L HN 0.248 nan 8.230 nan 0.000 0.437 142 L N -0.752 120.486 121.223 0.026 0.000 2.046 142 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 142 L C 2.638 179.551 176.870 0.071 0.000 1.077 142 L CA 1.221 56.092 54.840 0.052 0.000 0.747 142 L CB -0.855 41.222 42.059 0.029 0.000 0.896 142 L HN 0.389 nan 8.230 nan 0.000 0.432 143 A N -0.020 122.835 122.820 0.057 0.000 1.908 143 A HA -0.272 4.046 4.320 -0.002 0.000 0.218 143 A C 2.387 180.018 177.584 0.078 0.000 1.181 143 A CA 2.037 54.115 52.037 0.068 0.000 0.627 143 A CB -0.431 18.602 19.000 0.055 0.000 0.818 143 A HN 0.336 nan 8.150 nan 0.000 0.445 144 K N -0.339 120.099 120.400 0.064 0.000 2.057 144 K HA -0.006 4.313 4.320 -0.002 0.000 0.206 144 K C 1.800 178.450 176.600 0.084 0.000 1.050 144 K CA 1.145 57.470 56.287 0.064 0.000 0.935 144 K CB -0.280 32.246 32.500 0.043 0.000 0.715 144 K HN 0.483 nan 8.250 nan 0.000 0.439 145 L N 0.288 121.564 121.223 0.088 0.000 2.191 145 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 145 L C 2.147 179.129 176.870 0.186 0.000 1.103 145 L CA 0.953 55.857 54.840 0.107 0.000 0.769 145 L CB -0.269 41.852 42.059 0.104 0.000 0.908 145 L HN 0.229 nan 8.230 nan 0.000 0.438 146 A N 0.122 123.065 122.820 0.206 0.000 2.275 146 A HA 0.031 4.350 4.320 -0.002 0.000 0.212 146 A C 1.999 179.723 177.584 0.233 0.000 1.201 146 A CA 0.255 52.456 52.037 0.274 0.000 0.843 146 A CB -0.227 18.899 19.000 0.210 0.000 0.873 146 A HN 0.558 nan 8.150 nan 0.000 0.492 147 R N -1.681 118.931 120.500 0.187 0.000 2.840 147 R HA 0.252 4.590 4.340 -0.002 0.000 0.173 147 R C -0.911 175.473 176.300 0.140 0.000 0.791 147 R CA 0.536 56.728 56.100 0.153 0.000 1.069 147 R CB 0.263 30.626 30.300 0.105 0.000 1.537 147 R HN 0.168 nan 8.270 nan 0.000 0.609 148 D N 0.795 121.260 120.400 0.108 0.000 2.470 148 D HA 0.590 5.229 4.640 -0.002 0.000 0.233 148 D C -1.691 174.637 176.300 0.046 0.000 1.372 148 D CA -0.328 53.713 54.000 0.070 0.000 0.994 148 D CB 2.063 42.891 40.800 0.047 0.000 1.377 148 D HN 0.506 nan 8.370 nan 0.000 0.586 149 A N 2.200 125.035 122.820 0.024 0.000 2.594 149 A HA 0.817 5.135 4.320 -0.002 0.000 0.291 149 A C -0.759 176.775 177.584 -0.084 0.000 1.105 149 A CA -0.728 51.306 52.037 -0.005 0.000 0.694 149 A CB 1.917 20.927 19.000 0.016 0.000 1.291 149 A HN 0.312 nan 8.150 nan 0.000 0.410 150 T N 0.980 115.452 114.554 -0.137 0.000 2.823 150 T HA 0.526 4.874 4.350 -0.002 0.000 0.279 150 T C -0.926 173.519 174.700 -0.425 0.000 0.998 150 T CA 0.008 61.885 62.100 -0.372 0.000 0.994 150 T CB 0.666 69.177 68.868 -0.595 0.000 0.960 150 T HN 0.479 nan 8.240 nan 0.000 0.448 151 F N 3.892 123.492 119.950 -0.582 0.000 2.405 151 F HA 0.624 5.149 4.527 -0.002 0.000 0.355 151 F C -1.295 174.228 175.800 -0.462 0.000 1.121 151 F CA -1.030 56.737 58.000 -0.388 0.000 1.112 151 F CB 0.285 39.150 39.000 -0.225 0.000 1.126 151 F HN 0.431 nan 8.300 nan 0.000 0.481 152 F N 5.203 124.869 119.950 -0.474 0.000 2.443 152 F HA 0.633 5.159 4.527 -0.002 0.000 0.335 152 F C -0.683 174.782 175.800 -0.558 0.000 1.104 152 F CA -1.028 56.752 58.000 -0.367 0.000 1.013 152 F CB 1.817 40.689 39.000 -0.214 0.000 1.136 152 F HN 0.060 nan 8.300 nan 0.000 0.470 153 V N 3.636 123.465 119.914 -0.141 0.000 2.525 153 V HA 0.656 4.774 4.120 -0.002 0.000 0.299 153 V C -0.695 175.375 176.094 -0.041 0.000 1.034 153 V CA -0.879 61.323 62.300 -0.164 0.000 0.863 153 V CB 1.885 33.624 31.823 -0.140 0.000 0.999 153 V HN 0.821 nan 8.190 nan 0.000 0.423 154 R N 3.716 124.198 120.500 -0.030 0.000 2.698 154 R HA 0.896 5.234 4.340 -0.002 0.000 0.275 154 R C -0.519 175.798 176.300 0.028 0.000 1.001 154 R CA -0.576 55.524 56.100 0.000 0.000 0.896 154 R CB 2.023 32.323 30.300 0.000 0.000 1.218 154 R HN 0.743 nan 8.270 nan 0.000 0.462 155 A N 1.816 124.655 122.820 0.032 0.000 2.462 155 A HA 0.224 4.543 4.320 -0.002 0.000 0.243 155 A C -0.823 176.826 177.584 0.108 0.000 1.076 155 A CA 0.096 52.165 52.037 0.053 0.000 0.773 155 A CB 0.013 19.026 19.000 0.022 0.000 1.010 155 A HN 0.811 nan 8.150 nan 0.000 0.493 156 H N 0.545 119.618 119.070 0.006 0.000 3.013 156 H HA 0.374 4.929 4.556 -0.002 0.000 0.326 156 H C -0.357 174.977 175.328 0.009 0.000 0.973 156 H CA -0.056 55.995 56.048 0.005 0.000 1.369 156 H CB 0.257 30.025 29.762 0.009 0.000 1.598 156 H HN 0.897 nan 8.280 nan 0.000 0.518 157 E N 2.040 121.999 120.200 -0.401 0.000 2.269 157 E HA -0.222 4.126 4.350 -0.002 0.000 0.223 157 E C -0.598 175.914 176.600 -0.147 0.000 1.244 157 E CA 0.845 57.055 56.400 -0.316 0.000 0.713 157 E CB -1.089 28.329 29.700 -0.470 0.000 1.178 157 E HN 0.468 nan 8.360 nan 0.000 0.370 158 S N 0.097 115.749 115.700 -0.079 0.000 2.584 158 S HA 0.223 4.691 4.470 -0.002 0.000 0.273 158 S C 0.916 175.497 174.600 -0.032 0.000 1.311 158 S CA -0.601 57.579 58.200 -0.034 0.000 1.034 158 S CB 0.729 63.923 63.200 -0.011 0.000 0.939 158 S HN 0.286 nan 8.310 nan 0.000 0.513 159 N N 2.478 121.166 118.700 -0.019 0.000 2.270 159 N HA 0.115 4.853 4.740 -0.002 0.000 0.198 159 N C -0.482 175.022 175.510 -0.010 0.000 1.117 159 N CA 0.121 53.161 53.050 -0.016 0.000 0.845 159 N CB 0.325 38.805 38.487 -0.012 0.000 0.980 159 N HN 0.682 nan 8.380 nan 0.000 0.486 160 E N 0.390 120.586 120.200 -0.008 0.000 2.331 160 E HA 0.177 4.526 4.350 -0.002 0.000 0.272 160 E C 1.027 177.622 176.600 -0.008 0.000 1.036 160 E CA -0.193 56.204 56.400 -0.005 0.000 0.864 160 E CB 1.387 31.085 29.700 -0.002 0.000 1.035 160 E HN 0.032 nan 8.360 nan 0.000 0.408 161 M N 1.183 120.779 119.600 -0.006 0.000 2.254 161 M HA -0.122 4.356 4.480 -0.002 0.000 0.265 161 M C 0.346 176.641 176.300 -0.007 0.000 1.066 161 M CA 1.592 56.888 55.300 -0.007 0.000 1.123 161 M CB 0.018 32.614 32.600 -0.006 0.000 1.388 161 M HN 0.427 nan 8.290 nan 0.000 0.425 162 Q N 1.153 120.948 119.800 -0.007 0.000 3.244 162 Q HA 0.295 4.633 4.340 -0.002 0.000 0.249 162 Q C -2.365 173.629 176.000 -0.010 0.000 0.951 162 Q CA -1.646 54.151 55.803 -0.009 0.000 0.740 162 Q CB 1.129 29.862 28.738 -0.008 0.000 1.334 162 Q HN 0.122 nan 8.270 nan 0.000 0.448 163 P HA -0.063 nan 4.420 nan 0.000 0.266 163 P C -0.311 176.978 177.300 -0.018 0.000 1.195 163 P CA 0.516 63.611 63.100 -0.009 0.000 0.768 163 P CB 1.033 32.729 31.700 -0.006 0.000 0.838 164 T N 0.230 114.773 114.554 -0.018 0.000 2.883 164 T HA 0.613 4.962 4.350 -0.002 0.000 0.301 164 T C -1.121 173.560 174.700 -0.032 0.000 1.158 164 T CA -0.899 61.181 62.100 -0.033 0.000 1.007 164 T CB 1.518 70.367 68.868 -0.032 0.000 1.186 164 T HN 0.284 nan 8.240 nan 0.000 0.499 165 L N 1.727 122.918 121.223 -0.053 0.000 2.381 165 L HA 0.855 5.194 4.340 -0.002 0.000 0.274 165 L C -0.441 176.394 176.870 -0.058 0.000 0.988 165 L CA -0.710 54.101 54.840 -0.048 0.000 0.824 165 L CB 1.380 43.407 42.059 -0.053 0.000 1.263 165 L HN 1.140 nan 8.230 nan 0.000 0.410 166 A N 6.501 129.296 122.820 -0.041 0.000 2.290 166 A HA 0.804 5.122 4.320 -0.002 0.000 0.310 166 A C -0.620 176.944 177.584 -0.032 0.000 1.202 166 A CA -0.379 51.638 52.037 -0.034 0.000 0.837 166 A CB 0.186 19.175 19.000 -0.018 0.000 1.139 166 A HN 0.702 nan 8.150 nan 0.000 0.509 167 I N 1.947 122.506 120.570 -0.018 0.000 2.608 167 I HA 0.527 4.695 4.170 -0.002 0.000 0.295 167 I C 0.123 176.252 176.117 0.019 0.000 1.049 167 I CA -0.415 60.889 61.300 0.006 0.000 1.063 167 I CB 2.537 40.563 38.000 0.042 0.000 1.248 167 I HN 0.753 nan 8.210 nan 0.000 0.424 168 S N 1.573 117.298 115.700 0.042 0.000 2.588 168 S HA 0.522 4.991 4.470 -0.002 0.000 0.275 168 S C -0.455 174.204 174.600 0.099 0.000 1.130 168 S CA -0.743 57.475 58.200 0.029 0.000 0.855 168 S CB 1.325 64.560 63.200 0.058 0.000 1.116 168 S HN 0.856 nan 8.310 nan 0.000 0.472 169 H N -0.693 118.397 119.070 0.034 0.000 2.713 169 H HA -0.103 4.451 4.556 -0.003 0.000 0.311 169 H C 0.497 175.833 175.328 0.014 0.000 1.175 169 H CA 0.819 56.873 56.048 0.011 0.000 1.143 169 H CB -1.724 28.034 29.762 -0.008 0.000 1.434 169 H HN 1.056 nan 8.280 nan 0.000 0.418 170 A N 0.759 123.647 122.820 0.114 0.000 2.388 170 A HA 0.676 4.994 4.320 -0.002 0.000 0.257 170 A C 1.104 178.757 177.584 0.115 0.000 1.095 170 A CA 0.620 52.751 52.037 0.155 0.000 0.791 170 A CB 0.926 20.062 19.000 0.227 0.000 1.029 170 A HN 0.863 nan 8.150 nan 0.000 0.489 171 G N -1.270 107.530 108.800 -0.000 0.000 2.349 171 G HA2 0.557 4.515 3.960 -0.002 0.000 0.294 171 G HA3 0.557 4.515 3.960 -0.002 0.000 0.294 171 G C -1.662 172.889 174.900 -0.582 0.000 1.380 171 G CA 0.231 45.090 45.100 -0.401 0.000 0.811 171 G HN 1.872 nan 8.290 nan 0.000 0.519 172 V N 0.174 119.577 119.914 -0.851 0.000 2.851 172 V HA 0.862 4.981 4.120 -0.002 0.000 0.307 172 V C -0.330 175.360 176.094 -0.672 0.000 1.129 172 V CA 0.348 62.122 62.300 -0.875 0.000 0.932 172 V CB 1.886 32.959 31.823 -1.251 0.000 1.024 172 V HN 1.939 nan 8.190 nan 0.000 0.426 173 S N 4.975 120.362 115.700 -0.522 0.000 2.634 173 S HA 0.901 5.370 4.470 -0.002 0.000 0.296 173 S C -1.058 173.356 174.600 -0.310 0.000 1.104 173 S CA -0.663 57.280 58.200 -0.428 0.000 0.920 173 S CB 1.905 64.920 63.200 -0.307 0.000 1.111 173 S HN 1.522 nan 8.310 nan 0.000 0.493 174 V N 0.847 120.580 119.914 -0.302 0.000 2.789 174 V HA 0.814 4.933 4.120 -0.002 0.000 0.311 174 V C -1.253 174.815 176.094 -0.043 0.000 1.073 174 V CA -0.642 61.584 62.300 -0.123 0.000 0.921 174 V CB 1.843 33.593 31.823 -0.121 0.000 1.009 174 V HN 1.055 nan 8.190 nan 0.000 0.426 175 V N 8.099 128.092 119.914 0.131 0.000 2.487 175 V HA 0.650 4.769 4.120 -0.002 0.000 0.298 175 V C -0.676 175.558 176.094 0.234 0.000 1.028 175 V CA -0.580 61.858 62.300 0.229 0.000 0.860 175 V CB 1.749 33.781 31.823 0.349 0.000 0.991 175 V HN 0.887 nan 8.190 nan 0.000 0.427 176 M N 5.637 125.308 119.600 0.118 0.000 2.336 176 M HA 0.623 5.101 4.480 -0.002 0.000 0.342 176 M C 0.265 176.478 176.300 -0.145 0.000 1.128 176 M CA -0.269 55.028 55.300 -0.004 0.000 1.016 176 M CB 1.342 33.910 32.600 -0.053 0.000 1.665 176 M HN 0.775 nan 8.290 nan 0.000 0.445 177 A N 2.762 125.285 122.820 -0.495 0.000 2.313 177 A HA 0.363 4.681 4.320 -0.002 0.000 0.261 177 A C 0.315 177.615 177.584 -0.473 0.000 1.090 177 A CA -0.308 51.238 52.037 -0.818 0.000 0.807 177 A CB 0.385 18.334 19.000 -1.751 0.000 1.055 177 A HN 0.845 nan 8.150 nan 0.000 0.492 186 R N 1.949 122.313 120.500 -0.227 0.000 2.393 186 R HA 0.455 4.794 4.340 -0.002 0.000 0.315 186 R C -0.708 175.568 176.300 -0.040 0.000 0.952 186 R CA -0.354 55.722 56.100 -0.039 0.000 0.842 186 R CB 0.671 30.989 30.300 0.030 0.000 1.163 186 R HN 0.747 nan 8.270 nan 0.000 0.450 187 W N 2.638 124.068 121.300 0.217 0.000 2.407 187 W HA 0.112 4.771 4.660 -0.002 0.000 0.370 187 W C 1.538 178.147 176.519 0.151 0.000 0.928 187 W CA -0.282 57.174 57.345 0.184 0.000 2.005 187 W CB 1.185 30.688 29.460 0.071 0.000 1.171 187 W HN 0.699 nan 8.180 nan 0.000 0.572 188 S N -0.451 115.422 115.700 0.288 0.000 2.383 188 S HA -0.215 4.253 4.470 -0.002 0.000 0.227 188 S C 1.409 176.100 174.600 0.151 0.000 1.026 188 S CA 1.575 59.895 58.200 0.200 0.000 0.981 188 S CB -0.162 63.132 63.200 0.157 0.000 0.818 188 S HN 0.220 nan 8.310 nan 0.000 0.472 189 E N 1.086 121.336 120.200 0.084 0.000 2.110 189 E HA -0.058 4.290 4.350 -0.002 0.000 0.193 189 E C 1.556 178.185 176.600 0.048 0.000 0.988 189 E CA 1.029 57.417 56.400 -0.020 0.000 0.804 189 E CB -0.470 29.107 29.700 -0.204 0.000 0.745 189 E HN 0.731 nan 8.360 nan 0.000 0.458 190 W N 1.036 122.317 121.300 -0.032 0.000 2.325 190 W HA -0.203 4.456 4.660 -0.002 0.000 0.299 190 W C 1.593 178.133 176.519 0.034 0.000 1.215 190 W CA 1.824 59.194 57.345 0.041 0.000 1.244 190 W CB -0.087 29.500 29.460 0.211 0.000 1.140 190 W HN 0.137 nan 8.180 nan 0.000 0.523 191 A N 0.029 122.911 122.820 0.104 0.000 2.275 191 A HA 0.120 4.439 4.320 -0.002 0.000 0.212 191 A C 1.010 178.403 177.584 -0.319 0.000 1.201 191 A CA 0.790 52.759 52.037 -0.114 0.000 0.843 191 A CB -0.521 18.483 19.000 0.005 0.000 0.873 191 A HN 0.189 nan 8.150 nan 0.000 0.492 192 S N -2.658 112.954 115.700 -0.148 0.000 2.801 192 S HA 0.572 5.041 4.470 -0.002 0.000 0.312 192 S C 1.286 175.952 174.600 0.110 0.000 1.112 192 S CA 0.103 58.244 58.200 -0.098 0.000 0.943 192 S CB 0.771 63.975 63.200 0.007 0.000 1.269 192 S HN 0.455 nan 8.310 nan 0.000 0.558 193 G N 0.105 109.006 108.800 0.168 0.000 2.471 193 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.219 193 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.219 193 G C 1.007 176.002 174.900 0.159 0.000 1.125 193 G CA 0.224 45.464 45.100 0.234 0.000 0.775 193 G HN 0.712 nan 8.290 nan 0.000 0.548 194 K N 0.232 120.612 120.400 -0.032 0.000 2.555 194 K HA 0.098 4.416 4.320 -0.002 0.000 0.193 194 K C 2.193 178.650 176.600 -0.239 0.000 1.032 194 K CA 0.061 56.138 56.287 -0.350 0.000 1.004 194 K CB 0.134 32.411 32.500 -0.371 0.000 0.804 194 K HN 0.224 nan 8.250 nan 0.000 0.496 195 V N 1.439 121.270 119.914 -0.139 0.000 2.594 195 V HA -0.209 3.909 4.120 -0.002 0.000 0.253 195 V C 1.676 177.661 176.094 -0.182 0.000 1.069 195 V CA 1.483 63.683 62.300 -0.167 0.000 1.082 195 V CB -0.232 31.474 31.823 -0.194 0.000 0.680 195 V HN 0.324 nan 8.190 nan 0.000 0.469 196 L N -0.899 120.225 121.223 -0.165 0.000 2.201 196 L HA -0.164 4.175 4.340 -0.002 0.000 0.212 196 L C 2.528 179.340 176.870 -0.097 0.000 1.105 196 L CA 1.421 56.180 54.840 -0.135 0.000 0.775 196 L CB -0.809 41.206 42.059 -0.073 0.000 0.913 196 L HN 0.411 nan 8.230 nan 0.000 0.440 197 c N -0.075 118.429 118.600 -0.161 0.000 2.456 197 c HA -0.040 4.528 4.570 -0.002 0.000 0.279 197 c C 2.473 176.505 174.090 -0.096 0.000 1.427 197 c CA 0.255 56.493 56.329 -0.152 0.000 1.778 197 c CB -0.852 41.489 42.510 -0.283 0.000 1.842 197 c HN 0.459 nan 8.230 nan 0.000 0.531 198 L N -0.162 120.990 121.223 -0.118 0.000 2.509 198 L HA 0.165 4.504 4.340 -0.002 0.000 0.222 198 L C 0.331 177.215 176.870 0.023 0.000 1.123 198 L CA 0.622 55.420 54.840 -0.070 0.000 0.856 198 L CB -0.313 41.608 42.059 -0.231 0.000 0.985 198 L HN 0.286 nan 8.230 nan 0.000 0.456 199 L N 0.156 121.382 121.223 0.005 0.000 2.264 199 L HA 0.221 4.560 4.340 -0.002 0.000 0.287 199 L C 0.422 177.299 176.870 0.012 0.000 1.039 199 L CA -0.511 54.369 54.840 0.067 0.000 0.829 199 L CB 1.281 43.379 42.059 0.065 0.000 1.211 199 L HN -0.070 nan 8.230 nan 0.000 0.427 200 D N 0.645 120.985 120.400 -0.100 0.000 2.182 200 D HA -0.190 4.448 4.640 -0.002 0.000 0.201 200 D C 1.736 177.922 176.300 -0.190 0.000 0.986 200 D CA 1.432 55.264 54.000 -0.280 0.000 0.847 200 D CB 0.130 40.451 40.800 -0.798 0.000 0.942 200 D HN 0.572 nan 8.370 nan 0.000 0.467 201 Q N -0.543 119.210 119.800 -0.079 0.000 2.439 201 Q HA 0.007 4.346 4.340 -0.002 0.000 0.211 201 Q C 0.874 176.921 176.000 0.077 0.000 0.978 201 Q CA 0.591 56.401 55.803 0.012 0.000 0.897 201 Q CB 0.191 29.004 28.738 0.124 0.000 0.956 201 Q HN 0.358 nan 8.270 nan 0.000 0.483 202 L N 0.694 121.965 121.223 0.079 0.000 3.202 202 L HA 0.224 4.563 4.340 -0.002 0.000 0.278 202 L C -0.614 176.268 176.870 0.020 0.000 1.268 202 L CA -0.547 54.336 54.840 0.072 0.000 1.034 202 L CB 0.505 42.628 42.059 0.106 0.000 1.407 202 L HN 0.001 nan 8.230 nan 0.000 0.581 203 D N 1.398 121.793 120.400 -0.010 0.000 2.493 203 D HA 0.188 4.826 4.640 -0.002 0.000 0.240 203 D C 1.294 177.596 176.300 0.004 0.000 1.142 203 D CA 1.600 55.593 54.000 -0.011 0.000 0.872 203 D CB 1.513 42.289 40.800 -0.039 0.000 1.173 203 D HN 0.417 nan 8.370 nan 0.000 0.467 204 G N 1.067 109.886 108.800 0.031 0.000 2.241 204 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.244 204 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.244 204 G C 1.247 176.190 174.900 0.072 0.000 0.998 204 G CA 0.233 45.358 45.100 0.043 0.000 0.621 204 G HN 0.450 nan 8.290 nan 0.000 0.519 205 V N 0.183 120.136 119.914 0.064 0.000 2.307 205 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 205 V C 2.094 178.245 176.094 0.094 0.000 1.045 205 V CA 2.495 64.838 62.300 0.072 0.000 1.024 205 V CB -0.781 31.053 31.823 0.018 0.000 0.651 205 V HN 0.535 nan 8.190 nan 0.000 0.449 206 Y N 1.695 121.990 120.300 -0.008 0.000 2.145 206 Y HA -0.301 4.247 4.550 -0.003 0.000 0.286 206 Y C 2.552 178.456 175.900 0.007 0.000 1.145 206 Y CA 2.295 60.384 58.100 -0.019 0.000 1.148 206 Y CB -0.425 38.017 38.460 -0.030 0.000 0.981 206 Y HN 0.346 nan 8.280 nan 0.000 0.507 207 N N -0.830 117.964 118.700 0.158 0.000 2.061 207 N HA -0.301 4.438 4.740 -0.002 0.000 0.193 207 N C 1.805 177.331 175.510 0.026 0.000 1.030 207 N CA 1.919 55.025 53.050 0.093 0.000 0.856 207 N CB -0.746 37.817 38.487 0.127 0.000 1.023 207 N HN 0.528 nan 8.380 nan 0.000 0.424 208 Y N 0.613 120.870 120.300 -0.071 0.000 2.163 208 Y HA 0.017 4.565 4.550 -0.003 0.000 0.288 208 Y C 1.873 177.700 175.900 -0.122 0.000 1.136 208 Y CA 1.460 59.511 58.100 -0.082 0.000 1.147 208 Y CB -0.377 38.042 38.460 -0.067 0.000 0.987 208 Y HN 0.090 nan 8.280 nan 0.000 0.509 209 L N -0.609 120.453 121.223 -0.269 0.000 2.109 209 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 209 L C 2.525 179.164 176.870 -0.385 0.000 1.086 209 L CA 1.039 55.652 54.840 -0.378 0.000 0.760 209 L CB -0.767 41.152 42.059 -0.233 0.000 0.910 209 L HN 0.276 nan 8.230 nan 0.000 0.437 210 A N -1.303 121.229 122.820 -0.480 0.000 2.178 210 A HA -0.041 4.277 4.320 -0.002 0.000 0.211 210 A C 1.225 178.636 177.584 -0.288 0.000 1.157 210 A CA 0.086 51.827 52.037 -0.493 0.000 0.780 210 A CB -0.038 18.361 19.000 -1.003 0.000 0.828 210 A HN 0.509 nan 8.150 nan 0.000 0.476 211 Q N -1.849 117.804 119.800 -0.245 0.000 2.494 211 Q HA -0.243 4.095 4.340 -0.002 0.000 0.266 211 Q C -0.124 175.842 176.000 -0.056 0.000 1.053 211 Q CA 1.256 56.979 55.803 -0.133 0.000 1.029 211 Q CB -1.672 26.994 28.738 -0.120 0.000 1.423 211 Q HN 0.884 nan 8.270 nan 0.000 0.516 212 Q N -0.489 119.282 119.800 -0.047 0.000 2.472 212 Q HA 0.417 4.755 4.340 -0.002 0.000 0.281 212 Q C -1.189 174.902 176.000 0.152 0.000 0.997 212 Q CA -1.008 54.830 55.803 0.059 0.000 0.828 212 Q CB 1.381 30.178 28.738 0.099 0.000 1.443 212 Q HN 0.068 nan 8.270 nan 0.000 0.390 213 R N 0.775 121.371 120.500 0.160 0.000 2.734 213 R HA 0.107 4.446 4.340 -0.002 0.000 0.266 213 R C 0.662 177.099 176.300 0.229 0.000 1.044 213 R CA 0.227 56.430 56.100 0.173 0.000 1.128 213 R CB 0.233 30.593 30.300 0.100 0.000 1.010 213 R HN 0.892 nan 8.270 nan 0.000 0.461 214 c N 0.784 119.469 118.600 0.142 0.000 2.413 214 c HA -0.149 4.419 4.570 -0.002 0.000 0.277 214 c C 1.185 175.239 174.090 -0.060 0.000 1.265 214 c CA 0.512 56.790 56.329 -0.086 0.000 1.752 214 c CB -1.257 41.169 42.510 -0.139 0.000 1.998 214 c HN 0.957 nan 8.230 nan 0.000 0.489 215 N N 0.171 118.871 118.700 -0.001 0.000 2.686 215 N HA -0.183 4.556 4.740 -0.002 0.000 0.261 215 N C -0.614 174.881 175.510 -0.026 0.000 1.001 215 N CA 0.300 53.347 53.050 -0.006 0.000 0.764 215 N CB -1.273 37.217 38.487 0.004 0.000 0.898 215 N HN 0.562 nan 8.380 nan 0.000 0.544 216 L N 0.229 121.439 121.223 -0.022 0.000 2.439 216 L HA 0.231 4.569 4.340 -0.002 0.000 0.269 216 L C 1.054 177.933 176.870 0.015 0.000 1.179 216 L CA -0.571 54.269 54.840 -0.000 0.000 0.828 216 L CB 0.274 42.353 42.059 0.032 0.000 1.106 216 L HN 0.251 nan 8.230 nan 0.000 0.467 217 D N 0.752 121.172 120.400 0.033 0.000 2.361 217 D HA -0.031 4.607 4.640 -0.002 0.000 0.239 217 D C 0.884 177.193 176.300 0.014 0.000 1.200 217 D CA -0.262 53.750 54.000 0.020 0.000 0.915 217 D CB 0.585 41.404 40.800 0.033 0.000 1.170 217 D HN 0.429 nan 8.370 nan 0.000 0.444 218 D N 0.102 120.492 120.400 -0.016 0.000 2.149 218 D HA -0.163 4.475 4.640 -0.002 0.000 0.194 218 D C 1.740 177.989 176.300 -0.086 0.000 1.001 218 D CA 1.485 55.459 54.000 -0.043 0.000 0.849 218 D CB -0.329 40.439 40.800 -0.053 0.000 0.939 218 D HN 0.376 nan 8.370 nan 0.000 0.449 219 T N -0.125 114.349 114.554 -0.132 0.000 2.597 219 T HA -0.227 4.121 4.350 -0.002 0.000 0.267 219 T C 1.717 176.165 174.700 -0.420 0.000 1.053 219 T CA 1.704 63.611 62.100 -0.322 0.000 1.165 219 T CB -0.595 68.028 68.868 -0.409 0.000 0.863 219 T HN 0.356 nan 8.240 nan 0.000 0.427 220 W N 0.785 122.023 121.300 -0.103 0.000 2.863 220 W HA 0.250 4.909 4.660 -0.002 0.000 0.258 220 W C 2.371 178.852 176.519 -0.063 0.000 1.298 220 W CA -0.109 57.182 57.345 -0.090 0.000 1.451 220 W CB -0.091 29.316 29.460 -0.089 0.000 1.107 220 W HN 0.263 nan 8.180 nan 0.000 0.641 221 E N 0.477 120.741 120.200 0.105 0.000 2.118 221 E HA -0.121 4.227 4.350 -0.002 0.000 0.195 221 E C 2.084 178.698 176.600 0.024 0.000 0.992 221 E CA 1.737 58.169 56.400 0.053 0.000 0.804 221 E CB -0.712 28.999 29.700 0.019 0.000 0.741 221 E HN 0.054 nan 8.360 nan 0.000 0.458 222 G N 1.262 110.051 108.800 -0.019 0.000 3.496 222 G HA2 0.027 3.986 3.960 -0.002 0.000 0.273 222 G HA3 0.027 3.986 3.960 -0.002 0.000 0.273 222 G C -0.248 174.628 174.900 -0.040 0.000 1.279 222 G CA -0.266 44.812 45.100 -0.036 0.000 1.041 222 G HN 0.293 nan 8.290 nan 0.000 0.539 223 K N -0.114 120.292 120.400 0.010 0.000 2.276 223 K HA 0.412 4.731 4.320 -0.002 0.000 0.259 223 K C -0.725 175.907 176.600 0.053 0.000 1.001 223 K CA -0.161 56.150 56.287 0.038 0.000 0.927 223 K CB 1.238 33.855 32.500 0.195 0.000 0.969 223 K HN 0.014 nan 8.250 nan 0.000 0.490 224 I N 1.955 122.558 120.570 0.055 0.000 2.436 224 I HA 0.208 4.376 4.170 -0.002 0.000 0.289 224 I C -1.188 175.003 176.117 0.123 0.000 1.010 224 I CA -1.166 60.173 61.300 0.066 0.000 1.098 224 I CB 1.398 39.403 38.000 0.008 0.000 1.266 224 I HN 0.623 nan 8.210 nan 0.000 0.434 225 Y N 6.895 127.198 120.300 0.005 0.000 2.360 225 Y HA 0.708 5.256 4.550 -0.003 0.000 0.337 225 Y C -0.727 175.158 175.900 -0.025 0.000 1.039 225 Y CA -0.585 57.517 58.100 0.003 0.000 1.109 225 Y CB 1.162 39.628 38.460 0.010 0.000 1.201 225 Y HN 0.490 nan 8.280 nan 0.000 0.458 226 R N 3.805 123.834 120.500 -0.784 0.000 2.584 226 R HA 0.504 4.842 4.340 -0.002 0.000 0.276 226 R C -1.838 173.997 176.300 -0.775 0.000 1.046 226 R CA -1.027 54.696 56.100 -0.629 0.000 0.906 226 R CB 2.159 32.274 30.300 -0.309 0.000 1.215 226 R HN 0.501 nan 8.270 nan 0.000 0.449 227 V N 4.897 124.472 119.914 -0.566 0.000 2.488 227 V HA 0.129 4.248 4.120 -0.002 0.000 0.277 227 V C 1.086 176.966 176.094 -0.358 0.000 1.046 227 V CA 0.029 62.065 62.300 -0.439 0.000 0.986 227 V CB 1.112 32.776 31.823 -0.265 0.000 0.989 227 V HN 0.712 nan 8.190 nan 0.000 0.475 228 L N 3.897 124.876 121.223 -0.407 0.000 2.298 228 L HA 0.497 4.836 4.340 -0.002 0.000 0.209 228 L C 0.870 177.513 176.870 -0.379 0.000 1.084 228 L CA 0.832 55.457 54.840 -0.359 0.000 0.816 228 L CB 0.106 41.939 42.059 -0.377 0.000 0.967 228 L HN 0.755 nan 8.230 nan 0.000 0.460 229 A N -1.147 121.351 122.820 -0.536 0.000 2.612 229 A HA 0.614 4.933 4.320 -0.002 0.000 0.293 229 A C 0.038 177.296 177.584 -0.542 0.000 1.075 229 A CA 0.018 51.741 52.037 -0.524 0.000 0.680 229 A CB 0.665 19.224 19.000 -0.734 0.000 1.279 229 A HN 0.270 nan 8.150 nan 0.000 0.411 230 G N 0.696 109.340 108.800 -0.260 0.000 2.575 230 G HA2 0.035 3.994 3.960 -0.002 0.000 0.267 230 G HA3 0.035 3.994 3.960 -0.002 0.000 0.267 230 G C -0.186 174.635 174.900 -0.131 0.000 1.264 230 G CA 0.602 45.618 45.100 -0.140 0.000 0.935 230 G HN 2.221 nan 8.290 nan 0.000 0.568 231 N N 0.853 119.507 118.700 -0.076 0.000 2.685 231 N HA 0.539 5.278 4.740 -0.002 0.000 0.252 231 N C -2.889 172.659 175.510 0.062 0.000 1.261 231 N CA -1.043 51.997 53.050 -0.016 0.000 0.768 231 N CB 1.784 40.279 38.487 0.014 0.000 1.304 231 N HN 0.357 nan 8.380 nan 0.000 0.536 232 P HA 0.159 nan 4.420 nan 0.000 0.267 232 P C -0.778 176.470 177.300 -0.087 0.000 1.200 232 P CA -0.178 62.878 63.100 -0.073 0.000 0.772 232 P CB 0.722 32.321 31.700 -0.168 0.000 0.855 233 A N 2.739 125.425 122.820 -0.223 0.000 2.302 233 A HA 0.474 4.793 4.320 -0.002 0.000 0.285 233 A C -0.010 177.289 177.584 -0.475 0.000 1.105 233 A CA -0.316 51.376 52.037 -0.575 0.000 0.816 233 A CB 0.243 18.728 19.000 -0.860 0.000 1.067 233 A HN 0.502 nan 8.150 nan 0.000 0.489 234 K N 2.004 122.112 120.400 -0.487 0.000 2.579 234 K HA 0.344 4.662 4.320 -0.002 0.000 0.225 234 K C -1.241 175.185 176.600 -0.289 0.000 0.992 234 K CA -0.335 55.784 56.287 -0.280 0.000 1.018 234 K CB 0.111 32.510 32.500 -0.169 0.000 1.249 234 K HN 0.952 nan 8.250 nan 0.000 0.489 235 H N 0.906 119.949 119.070 -0.044 0.000 2.732 235 H HA 0.064 4.619 4.556 -0.002 0.000 0.351 235 H C -0.208 175.089 175.328 -0.052 0.000 1.090 235 H CA 0.092 56.114 56.048 -0.043 0.000 1.431 235 H CB 0.714 30.471 29.762 -0.010 0.000 1.447 235 H HN 0.444 nan 8.280 nan 0.000 0.582 236 D N 2.167 122.611 120.400 0.072 0.000 2.372 236 D HA 0.087 4.725 4.640 -0.002 0.000 0.243 236 D C 0.121 176.417 176.300 -0.007 0.000 1.121 236 D CA -0.053 53.951 54.000 0.007 0.000 0.898 236 D CB 1.057 41.856 40.800 -0.003 0.000 1.202 236 D HN 0.293 nan 8.370 nan 0.000 0.428 237 L N 1.138 122.325 121.223 -0.060 0.000 2.325 237 L HA 0.307 4.646 4.340 -0.002 0.000 0.279 237 L C 0.467 177.262 176.870 -0.126 0.000 1.054 237 L CA -0.250 54.528 54.840 -0.104 0.000 0.804 237 L CB 0.894 42.861 42.059 -0.153 0.000 1.200 237 L HN 0.292 nan 8.230 nan 0.000 0.436 238 D N 2.128 122.453 120.400 -0.125 0.000 3.279 238 D HA 0.179 4.818 4.640 -0.002 0.000 0.336 238 D C -0.364 175.859 176.300 -0.129 0.000 1.512 238 D CA -0.336 53.592 54.000 -0.120 0.000 0.754 238 D CB 0.348 41.103 40.800 -0.075 0.000 1.278 238 D HN 0.397 nan 8.370 nan 0.000 0.553 239 I N -1.792 118.696 120.570 -0.136 0.000 2.638 239 I HA 0.363 4.531 4.170 -0.002 0.000 0.286 239 I C 0.355 176.457 176.117 -0.025 0.000 1.088 239 I CA -0.773 60.465 61.300 -0.103 0.000 1.397 239 I CB 1.017 38.984 38.000 -0.054 0.000 1.414 239 I HN -0.176 nan 8.210 nan 0.000 0.566 240 K N 5.848 126.185 120.400 -0.105 0.000 2.350 240 K HA 0.277 4.595 4.320 -0.002 0.000 0.279 240 K C -1.848 174.775 176.600 0.039 0.000 1.027 240 K CA -1.333 54.927 56.287 -0.045 0.000 0.969 240 K CB 0.904 33.338 32.500 -0.111 0.000 0.954 240 K HN 0.432 nan 8.250 nan 0.000 0.474 241 P HA -0.060 nan 4.420 nan 0.000 0.249 241 P C -0.792 176.434 177.300 -0.122 0.000 1.227 241 P CA 0.569 63.604 63.100 -0.109 0.000 0.753 241 P CB -0.015 31.604 31.700 -0.134 0.000 0.966 242 T N 0.697 115.218 114.554 -0.055 0.000 2.866 242 T HA 0.100 4.449 4.350 -0.002 0.000 0.293 242 T C 0.795 175.443 174.700 -0.086 0.000 1.005 242 T CA -0.249 61.824 62.100 -0.047 0.000 1.162 242 T CB 0.107 68.978 68.868 0.005 0.000 0.968 242 T HN -0.032 nan 8.240 nan 0.000 0.530 243 V N 2.969 122.825 119.914 -0.097 0.000 2.999 243 V HA 0.266 4.385 4.120 -0.002 0.000 0.307 243 V C 0.678 176.704 176.094 -0.114 0.000 1.084 243 V CA -0.816 61.408 62.300 -0.126 0.000 1.155 243 V CB -0.172 31.578 31.823 -0.122 0.000 0.975 243 V HN 0.731 nan 8.190 nan 0.000 0.490 244 I N 4.428 124.918 120.570 -0.135 0.000 2.683 244 I HA 0.293 4.461 4.170 -0.002 0.000 0.286 244 I C 0.819 176.870 176.117 -0.110 0.000 1.175 244 I CA 0.986 62.207 61.300 -0.132 0.000 1.429 244 I CB 0.772 38.703 38.000 -0.116 0.000 1.371 244 I HN 1.073 nan 8.210 nan 0.000 0.569 245 S N 4.447 120.055 115.700 -0.152 0.000 2.599 245 S HA 0.638 5.106 4.470 -0.002 0.000 0.287 245 S C -0.934 173.535 174.600 -0.219 0.000 1.105 245 S CA -0.959 57.174 58.200 -0.112 0.000 0.899 245 S CB 1.883 65.029 63.200 -0.090 0.000 1.100 245 S HN 0.567 nan 8.310 nan 0.000 0.482 246 H N -0.023 118.943 119.070 -0.174 0.000 2.670 246 H HA 0.807 5.361 4.556 -0.002 0.000 0.361 246 H C -0.299 174.936 175.328 -0.154 0.000 1.169 246 H CA -0.611 55.310 56.048 -0.212 0.000 1.198 246 H CB 1.670 31.341 29.762 -0.151 0.000 1.700 246 H HN 0.745 nan 8.280 nan 0.000 0.542 247 R N 1.901 122.371 120.500 -0.050 0.000 2.564 247 R HA 0.502 4.841 4.340 -0.002 0.000 0.284 247 R C -2.127 174.302 176.300 0.216 0.000 1.031 247 R CA -0.957 55.202 56.100 0.098 0.000 0.904 247 R CB 1.159 31.539 30.300 0.133 0.000 1.199 247 R HN 0.443 nan 8.270 nan 0.000 0.443 248 L N 3.798 125.244 121.223 0.373 0.000 2.406 248 L HA 0.432 4.771 4.340 -0.002 0.000 0.272 248 L C -1.450 175.712 176.870 0.487 0.000 0.980 248 L CA -0.558 54.524 54.840 0.402 0.000 0.831 248 L CB 1.343 43.514 42.059 0.186 0.000 1.253 248 L HN 0.761 nan 8.230 nan 0.000 0.406 249 H N 4.447 123.700 119.070 0.305 0.000 2.473 249 H HA 0.480 5.035 4.556 -0.002 0.000 0.327 249 H C -1.559 173.765 175.328 -0.007 0.000 1.105 249 H CA -0.338 55.773 56.048 0.107 0.000 1.280 249 H CB 0.768 30.344 29.762 -0.311 0.000 1.450 249 H HN 0.507 nan 8.280 nan 0.000 0.492 250 F N 7.217 126.970 119.950 -0.328 0.000 2.291 250 F HA 0.264 4.790 4.527 -0.003 0.000 0.368 250 F C -1.520 173.953 175.800 -0.544 0.000 1.085 250 F CA -2.005 55.810 58.000 -0.309 0.000 1.165 250 F CB 1.492 40.432 39.000 -0.100 0.000 1.429 250 F HN 0.621 nan 8.300 nan 0.000 0.503 251 P HA -0.177 nan 4.420 nan 0.000 0.218 251 P C 0.593 177.844 177.300 -0.081 0.000 1.148 251 P CA 1.444 64.331 63.100 -0.354 0.000 0.822 251 P CB 0.237 31.811 31.700 -0.210 0.000 0.784 252 E N -0.965 119.224 120.200 -0.018 0.000 2.465 252 E HA 0.307 4.656 4.350 -0.002 0.000 0.195 252 E C 0.928 177.565 176.600 0.061 0.000 1.028 252 E CA -0.069 56.351 56.400 0.033 0.000 0.899 252 E CB -0.053 29.673 29.700 0.044 0.000 1.032 252 E HN 0.108 nan 8.360 nan 0.000 0.468 253 G N 0.324 109.171 108.800 0.078 0.000 2.693 253 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.226 253 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.226 253 G C 0.652 175.576 174.900 0.040 0.000 1.354 253 G CA -0.381 44.752 45.100 0.055 0.000 0.873 253 G HN 0.672 nan 8.290 nan 0.000 0.562 254 G N -2.269 106.485 108.800 -0.077 0.000 2.137 254 G HA2 0.049 4.007 3.960 -0.002 0.000 0.237 254 G HA3 0.049 4.007 3.960 -0.002 0.000 0.237 254 G C 1.697 176.329 174.900 -0.446 0.000 1.002 254 G CA 1.706 46.727 45.100 -0.131 0.000 0.702 254 G HN 2.450 nan 8.290 nan 0.000 0.515 255 S N -0.696 114.549 115.700 -0.757 0.000 2.355 255 S HA 0.006 4.475 4.470 -0.002 0.000 0.222 255 S C 2.254 176.443 174.600 -0.684 0.000 1.031 255 S CA 1.583 58.965 58.200 -1.363 0.000 0.993 255 S CB -0.214 62.334 63.200 -1.086 0.000 0.859 255 S HN 1.043 nan 8.310 nan 0.000 0.453 256 L N 2.278 123.247 121.223 -0.423 0.000 2.046 256 L HA 0.119 4.457 4.340 -0.002 0.000 0.208 256 L C 2.675 179.390 176.870 -0.259 0.000 1.077 256 L CA 1.700 56.355 54.840 -0.309 0.000 0.747 256 L CB -1.227 40.683 42.059 -0.247 0.000 0.896 256 L HN 0.378 nan 8.230 nan 0.000 0.432 257 A N -0.669 122.020 122.820 -0.217 0.000 1.933 257 A HA -0.071 4.247 4.320 -0.002 0.000 0.218 257 A C 2.430 179.845 177.584 -0.282 0.000 1.175 257 A CA 1.707 53.639 52.037 -0.175 0.000 0.628 257 A CB -1.071 17.874 19.000 -0.091 0.000 0.814 257 A HN 0.561 nan 8.150 nan 0.000 0.444 258 A N -0.601 122.023 122.820 -0.327 0.000 1.898 258 A HA 0.043 4.362 4.320 -0.002 0.000 0.216 258 A C 2.120 179.551 177.584 -0.254 0.000 1.181 258 A CA 1.576 53.375 52.037 -0.396 0.000 0.620 258 A CB -0.588 18.426 19.000 0.023 0.000 0.819 258 A HN 0.645 nan 8.150 nan 0.000 0.442 259 L N -0.158 120.972 121.223 -0.155 0.000 2.017 259 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 259 L C 2.455 179.304 176.870 -0.035 0.000 1.073 259 L CA 2.804 57.644 54.840 -0.000 0.000 0.745 259 L CB -0.958 41.062 42.059 -0.066 0.000 0.894 259 L HN 0.361 nan 8.230 nan 0.000 0.432 260 T N -0.138 114.326 114.554 -0.151 0.000 2.746 260 T HA -0.152 4.196 4.350 -0.002 0.000 0.267 260 T C 1.907 176.527 174.700 -0.133 0.000 1.039 260 T CA 1.346 63.353 62.100 -0.154 0.000 1.142 260 T CB -0.562 68.197 68.868 -0.181 0.000 0.866 260 T HN 0.532 nan 8.240 nan 0.000 0.444 261 A N 1.685 124.377 122.820 -0.213 0.000 1.902 261 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 261 A C 2.145 179.723 177.584 -0.010 0.000 1.181 261 A CA 1.916 53.831 52.037 -0.204 0.000 0.623 261 A CB -1.003 17.642 19.000 -0.591 0.000 0.818 261 A HN 0.780 nan 8.150 nan 0.000 0.443 262 H N -0.482 118.564 119.070 -0.039 0.000 2.353 262 H HA -0.108 4.447 4.556 -0.002 0.000 0.300 262 H C 1.899 177.295 175.328 0.113 0.000 1.090 262 H CA 1.856 58.005 56.048 0.168 0.000 1.327 262 H CB -0.151 29.733 29.762 0.204 0.000 1.383 262 H HN 0.612 nan 8.280 nan 0.000 0.508 263 Q N 0.094 119.680 119.800 -0.358 0.000 2.137 263 Q HA 0.032 4.370 4.340 -0.002 0.000 0.198 263 Q C 2.538 178.461 176.000 -0.128 0.000 0.960 263 Q CA 0.896 56.491 55.803 -0.346 0.000 0.847 263 Q CB 0.117 28.715 28.738 -0.232 0.000 0.915 263 Q HN 0.556 nan 8.270 nan 0.000 0.448 264 A N -0.114 122.665 122.820 -0.068 0.000 1.930 264 A HA -0.105 4.213 4.320 -0.002 0.000 0.215 264 A C 1.980 179.592 177.584 0.047 0.000 1.176 264 A CA 0.923 52.955 52.037 -0.009 0.000 0.632 264 A CB -0.241 18.761 19.000 0.002 0.000 0.819 264 A HN 0.458 nan 8.150 nan 0.000 0.445 265 c N -2.578 116.063 118.600 0.069 0.000 2.912 265 c HA 0.341 4.909 4.570 -0.002 0.000 0.274 265 c C 0.786 174.980 174.090 0.174 0.000 1.248 265 c CA 0.304 56.701 56.329 0.113 0.000 1.694 265 c CB -1.337 41.243 42.510 0.116 0.000 2.024 265 c HN 0.814 nan 8.230 nan 0.000 0.605 266 H N 0.244 119.336 119.070 0.037 0.000 2.847 266 H HA -0.138 4.416 4.556 -0.002 0.000 0.336 266 H C -0.949 174.444 175.328 0.107 0.000 1.221 266 H CA 0.521 56.608 56.048 0.065 0.000 1.162 266 H CB -1.723 28.093 29.762 0.090 0.000 1.566 266 H HN 0.527 nan 8.280 nan 0.000 0.430 267 L N 2.546 123.808 121.223 0.065 0.000 2.401 267 L HA 0.506 4.845 4.340 -0.002 0.000 0.266 267 L C -2.074 174.937 176.870 0.235 0.000 0.991 267 L CA -2.152 52.725 54.840 0.062 0.000 0.818 267 L CB 2.295 44.427 42.059 0.122 0.000 1.321 267 L HN 0.139 nan 8.230 nan 0.000 0.413 268 P HA -0.020 nan 4.420 nan 0.000 0.265 268 P C 0.468 177.806 177.300 0.062 0.000 1.193 268 P CA -0.201 62.934 63.100 0.058 0.000 0.765 268 P CB 0.717 32.419 31.700 0.004 0.000 0.823 269 L N 4.792 125.918 121.223 -0.162 0.000 2.042 269 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 269 L C 1.928 178.900 176.870 0.170 0.000 1.076 269 L CA 1.893 56.733 54.840 -0.001 0.000 0.749 269 L CB -1.101 40.800 42.059 -0.262 0.000 0.893 269 L HN 0.481 nan 8.230 nan 0.000 0.432 270 E N -2.484 117.729 120.200 0.023 0.000 2.472 270 E HA -0.170 4.178 4.350 -0.002 0.000 0.200 270 E C 1.521 178.108 176.600 -0.022 0.000 1.046 270 E CA 1.171 57.577 56.400 0.010 0.000 0.871 270 E CB -0.605 29.106 29.700 0.018 0.000 0.806 270 E HN 0.452 nan 8.360 nan 0.000 0.533 271 T N 0.690 115.178 114.554 -0.110 0.000 2.915 271 T HA -0.058 4.291 4.350 -0.002 0.000 0.269 271 T C 0.773 175.274 174.700 -0.332 0.000 1.071 271 T CA 0.869 62.797 62.100 -0.288 0.000 1.132 271 T CB -0.215 68.346 68.868 -0.511 0.000 0.878 271 T HN 0.243 nan 8.240 nan 0.000 0.479 272 F N 1.548 121.563 119.950 0.109 0.000 2.780 272 F HA 0.110 4.636 4.527 -0.003 0.000 0.299 272 F C 2.318 178.197 175.800 0.132 0.000 1.146 272 F CA 0.421 58.527 58.000 0.176 0.000 1.428 272 F CB -0.467 38.682 39.000 0.247 0.000 1.115 272 F HN 0.158 nan 8.300 nan 0.000 0.583 273 T N -3.135 111.489 114.554 0.116 0.000 3.092 273 T HA 0.233 4.582 4.350 -0.002 0.000 0.258 273 T C 0.786 175.492 174.700 0.010 0.000 1.031 273 T CA -0.411 61.674 62.100 -0.024 0.000 0.925 273 T CB -0.123 68.589 68.868 -0.260 0.000 1.036 273 T HN -0.044 nan 8.240 nan 0.000 0.544 274 R N 1.130 121.649 120.500 0.032 0.000 2.640 274 R HA 0.118 4.457 4.340 -0.002 0.000 0.270 274 R C 1.370 177.722 176.300 0.087 0.000 1.024 274 R CA -0.109 56.017 56.100 0.043 0.000 1.085 274 R CB 0.237 30.546 30.300 0.015 0.000 0.963 274 R HN 0.274 nan 8.270 nan 0.000 0.426 275 H N 2.280 121.345 119.070 -0.009 0.000 2.387 275 H HA -0.011 4.544 4.556 -0.002 0.000 0.299 275 H C -0.180 175.146 175.328 -0.003 0.000 1.090 275 H CA 1.687 57.732 56.048 -0.006 0.000 1.332 275 H CB 0.463 30.221 29.762 -0.007 0.000 1.386 275 H HN 0.283 nan 8.280 nan 0.000 0.516 276 R N 0.963 121.441 120.500 -0.036 0.000 2.513 276 R HA 0.251 4.589 4.340 -0.002 0.000 0.301 276 R C -0.712 175.571 176.300 -0.029 0.000 0.968 276 R CA -0.700 55.339 56.100 -0.102 0.000 0.872 276 R CB 1.988 32.229 30.300 -0.098 0.000 1.177 276 R HN 0.339 nan 8.270 nan 0.000 0.444 277 Q N 3.263 123.045 119.800 -0.030 0.000 2.297 277 Q HA 0.152 4.491 4.340 -0.002 0.000 0.267 277 Q C -2.114 173.917 176.000 0.052 0.000 1.006 277 Q CA -1.554 54.265 55.803 0.026 0.000 0.896 277 Q CB 0.533 29.240 28.738 -0.051 0.000 1.186 277 Q HN 0.183 nan 8.270 nan 0.000 0.392 278 P HA 0.086 nan 4.420 nan 0.000 0.271 278 P C -1.062 176.311 177.300 0.122 0.000 1.218 278 P CA -0.107 63.035 63.100 0.070 0.000 0.780 278 P CB 0.769 32.489 31.700 0.032 0.000 0.901 279 R N 0.851 121.398 120.500 0.078 0.000 2.803 279 R HA 0.695 5.033 4.340 -0.002 0.000 0.276 279 R C 1.121 177.462 176.300 0.069 0.000 0.978 279 R CA -0.181 55.972 56.100 0.089 0.000 0.939 279 R CB 0.730 31.059 30.300 0.048 0.000 1.179 279 R HN 0.680 nan 8.270 nan 0.000 0.472 280 G N 0.497 109.344 108.800 0.077 0.000 2.383 280 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.229 280 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.229 280 G C 0.264 175.191 174.900 0.046 0.000 1.089 280 G CA -0.116 45.016 45.100 0.054 0.000 0.640 280 G HN 0.955 nan 8.290 nan 0.000 0.510 281 A N 0.840 123.682 122.820 0.038 0.000 2.563 281 A HA 0.432 4.751 4.320 -0.002 0.000 0.256 281 A C 1.277 178.866 177.584 0.007 0.000 1.056 281 A CA 1.842 53.884 52.037 0.009 0.000 0.775 281 A CB 0.072 19.058 19.000 -0.024 0.000 0.973 281 A HN 0.958 nan 8.150 nan 0.000 0.516 282 E N 2.262 122.467 120.200 0.009 0.000 2.035 282 E HA -0.294 4.054 4.350 -0.002 0.000 0.204 282 E C 1.851 178.455 176.600 0.007 0.000 1.025 282 E CA 2.441 58.850 56.400 0.015 0.000 0.835 282 E CB -0.218 29.490 29.700 0.013 0.000 0.764 282 E HN 0.817 nan 8.360 nan 0.000 0.457 283 Q N -0.238 119.556 119.800 -0.010 0.000 2.226 283 Q HA -0.038 4.301 4.340 -0.002 0.000 0.204 283 Q C 2.159 178.133 176.000 -0.044 0.000 0.975 283 Q CA 1.299 57.094 55.803 -0.013 0.000 0.866 283 Q CB -0.276 28.450 28.738 -0.019 0.000 0.915 283 Q HN 0.482 nan 8.270 nan 0.000 0.440 284 L N -0.234 120.926 121.223 -0.105 0.000 2.044 284 L HA -0.128 4.211 4.340 -0.002 0.000 0.205 284 L C 2.085 178.831 176.870 -0.207 0.000 1.075 284 L CA 1.138 55.808 54.840 -0.283 0.000 0.747 284 L CB -0.215 41.616 42.059 -0.379 0.000 0.903 284 L HN 0.234 nan 8.230 nan 0.000 0.435 285 E N -0.265 119.934 120.200 -0.003 0.000 2.152 285 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 285 E C 2.039 178.707 176.600 0.114 0.000 0.983 285 E CA 1.026 57.509 56.400 0.138 0.000 0.818 285 E CB -0.022 29.755 29.700 0.127 0.000 0.758 285 E HN 0.622 nan 8.360 nan 0.000 0.467 286 Q N -1.056 118.785 119.800 0.069 0.000 2.339 286 Q HA 0.057 4.395 4.340 -0.002 0.000 0.205 286 Q C 1.973 178.020 176.000 0.078 0.000 0.925 286 Q CA 0.650 56.497 55.803 0.074 0.000 0.898 286 Q CB 0.507 29.282 28.738 0.061 0.000 1.013 286 Q HN 0.215 nan 8.270 nan 0.000 0.504 287 c N -1.092 117.547 118.600 0.064 0.000 2.403 287 c HA 0.319 4.888 4.570 -0.002 0.000 0.380 287 c C 2.575 176.715 174.090 0.084 0.000 1.490 287 c CA 0.744 57.119 56.329 0.076 0.000 2.457 287 c CB -0.379 42.176 42.510 0.074 0.000 2.341 287 c HN 0.597 nan 8.230 nan 0.000 0.626 288 G N -0.081 108.756 108.800 0.061 0.000 2.628 288 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.217 288 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.217 288 G C 1.363 176.383 174.900 0.199 0.000 1.240 288 G CA 1.749 46.934 45.100 0.142 0.000 0.792 288 G HN 0.690 nan 8.290 nan 0.000 0.593 289 Y N 1.573 122.032 120.300 0.264 0.000 2.181 289 Y HA -0.058 4.490 4.550 -0.003 0.000 0.288 289 Y C 0.538 176.512 175.900 0.122 0.000 1.146 289 Y CA 0.748 58.972 58.100 0.207 0.000 1.164 289 Y CB -0.907 37.647 38.460 0.157 0.000 0.982 289 Y HN 0.299 nan 8.280 nan 0.000 0.515 290 P HA -0.171 nan 4.420 nan 0.000 0.215 290 P C 1.705 179.077 177.300 0.119 0.000 1.153 290 P CA 1.472 64.666 63.100 0.157 0.000 0.853 290 P CB 0.034 31.811 31.700 0.127 0.000 0.788 291 V N -0.275 119.698 119.914 0.099 0.000 2.358 291 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 291 V C 2.679 178.787 176.094 0.024 0.000 1.047 291 V CA 1.812 64.144 62.300 0.053 0.000 1.035 291 V CB -1.175 30.664 31.823 0.026 0.000 0.658 291 V HN 0.182 nan 8.190 nan 0.000 0.452 292 Q N 0.081 119.887 119.800 0.010 0.000 2.061 292 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 292 Q C 2.499 178.528 176.000 0.048 0.000 0.984 292 Q CA 1.914 57.698 55.803 -0.031 0.000 0.846 292 Q CB -0.083 28.657 28.738 0.005 0.000 0.902 292 Q HN 0.558 nan 8.270 nan 0.000 0.421 293 R N 0.013 120.572 120.500 0.099 0.000 2.081 293 R HA -0.158 4.180 4.340 -0.002 0.000 0.235 293 R C 2.462 178.815 176.300 0.088 0.000 1.131 293 R CA 1.206 57.361 56.100 0.091 0.000 0.960 293 R CB -0.510 29.849 30.300 0.097 0.000 0.856 293 R HN 0.285 nan 8.270 nan 0.000 0.436 294 L N 0.937 122.216 121.223 0.094 0.000 2.017 294 L HA -0.150 4.188 4.340 -0.002 0.000 0.208 294 L C 2.124 179.088 176.870 0.157 0.000 1.073 294 L CA 1.613 56.521 54.840 0.113 0.000 0.745 294 L CB -0.363 41.759 42.059 0.105 0.000 0.894 294 L HN -0.109 nan 8.230 nan 0.000 0.432 295 V N 0.075 120.074 119.914 0.142 0.000 2.407 295 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 295 V C 2.798 179.022 176.094 0.217 0.000 1.055 295 V CA 1.516 63.948 62.300 0.220 0.000 1.049 295 V CB -1.383 30.506 31.823 0.110 0.000 0.662 295 V HN 0.620 nan 8.190 nan 0.000 0.455 296 A N -0.123 122.772 122.820 0.124 0.000 1.877 296 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 296 A C 2.229 179.866 177.584 0.088 0.000 1.186 296 A CA 1.836 53.928 52.037 0.093 0.000 0.620 296 A CB -0.576 18.461 19.000 0.062 0.000 0.822 296 A HN 0.486 nan 8.150 nan 0.000 0.443 297 L N -2.276 118.999 121.223 0.087 0.000 2.042 297 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 297 L C 2.598 179.487 176.870 0.032 0.000 1.076 297 L CA 1.908 56.779 54.840 0.051 0.000 0.749 297 L CB -0.600 41.491 42.059 0.055 0.000 0.893 297 L HN 0.587 nan 8.230 nan 0.000 0.432 298 Y N 0.424 120.697 120.300 -0.045 0.000 2.181 298 Y HA -0.247 4.302 4.550 -0.003 0.000 0.288 298 Y C 2.351 178.107 175.900 -0.240 0.000 1.146 298 Y CA 1.536 59.536 58.100 -0.167 0.000 1.164 298 Y CB -0.104 38.231 38.460 -0.208 0.000 0.982 298 Y HN 0.009 nan 8.280 nan 0.000 0.515 299 L N -0.787 120.487 121.223 0.085 0.000 2.093 299 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 299 L C 2.650 179.492 176.870 -0.047 0.000 1.085 299 L CA 1.138 55.994 54.840 0.027 0.000 0.755 299 L CB -0.812 41.324 42.059 0.128 0.000 0.904 299 L HN 0.280 nan 8.230 nan 0.000 0.435 300 A N -0.250 122.549 122.820 -0.034 0.000 2.066 300 A HA 0.021 4.340 4.320 -0.002 0.000 0.218 300 A C 2.339 179.867 177.584 -0.093 0.000 1.157 300 A CA 1.221 53.230 52.037 -0.046 0.000 0.670 300 A CB -0.462 18.525 19.000 -0.022 0.000 0.804 300 A HN 0.366 nan 8.150 nan 0.000 0.453 301 A N -1.586 121.140 122.820 -0.157 0.000 2.235 301 A HA 0.273 4.592 4.320 -0.002 0.000 0.208 301 A C 1.302 178.750 177.584 -0.226 0.000 1.172 301 A CA 0.912 52.826 52.037 -0.205 0.000 0.786 301 A CB -0.273 18.549 19.000 -0.296 0.000 0.804 301 A HN 0.498 nan 8.150 nan 0.000 0.479 302 R N -2.166 118.208 120.500 -0.210 0.000 3.651 302 R HA -0.133 4.206 4.340 -0.002 0.000 0.292 302 R C -1.114 175.041 176.300 -0.243 0.000 1.161 302 R CA 0.515 56.508 56.100 -0.178 0.000 0.787 302 R CB -2.847 27.383 30.300 -0.118 0.000 1.249 302 R HN 0.478 nan 8.270 nan 0.000 0.476 303 L N 0.933 121.906 121.223 -0.417 0.000 2.307 303 L HA 0.432 4.771 4.340 -0.002 0.000 0.282 303 L C 0.787 177.443 176.870 -0.357 0.000 1.051 303 L CA -0.239 54.313 54.840 -0.479 0.000 0.804 303 L CB 1.726 43.225 42.059 -0.933 0.000 1.197 303 L HN 0.342 nan 8.230 nan 0.000 0.431 304 S N 0.460 116.055 115.700 -0.174 0.000 2.565 304 S HA 0.084 4.553 4.470 -0.002 0.000 0.276 304 S C 0.542 175.157 174.600 0.024 0.000 1.326 304 S CA -0.563 57.599 58.200 -0.064 0.000 1.045 304 S CB 0.482 63.693 63.200 0.018 0.000 0.918 304 S HN 0.618 nan 8.310 nan 0.000 0.505 305 W N 1.948 123.367 121.300 0.199 0.000 2.421 305 W HA -0.065 4.594 4.660 -0.003 0.000 0.270 305 W C 2.139 178.708 176.519 0.084 0.000 1.233 305 W CA 0.833 58.248 57.345 0.117 0.000 1.226 305 W CB -0.512 28.955 29.460 0.011 0.000 1.121 305 W HN 0.933 nan 8.180 nan 0.000 0.579 306 N N 0.389 119.247 118.700 0.262 0.000 2.571 306 N HA -0.137 4.601 4.740 -0.002 0.000 0.189 306 N C 1.134 176.735 175.510 0.151 0.000 1.154 306 N CA 0.504 53.663 53.050 0.181 0.000 0.907 306 N CB -0.304 38.263 38.487 0.133 0.000 0.977 306 N HN 0.351 nan 8.380 nan 0.000 0.449 307 Q N 0.216 120.114 119.800 0.165 0.000 2.198 307 Q HA 0.129 4.468 4.340 -0.002 0.000 0.209 307 Q C 1.609 177.717 176.000 0.181 0.000 0.848 307 Q CA -0.243 55.640 55.803 0.133 0.000 0.974 307 Q CB 0.867 29.653 28.738 0.079 0.000 1.115 307 Q HN 0.220 nan 8.270 nan 0.000 0.494 308 V N 1.201 121.255 119.914 0.233 0.000 2.324 308 V HA -0.315 3.803 4.120 -0.002 0.000 0.250 308 V C 1.213 177.403 176.094 0.159 0.000 1.060 308 V CA 2.418 64.856 62.300 0.229 0.000 1.042 308 V CB 0.000 31.926 31.823 0.171 0.000 0.650 308 V HN 0.343 nan 8.190 nan 0.000 0.450 309 D N -0.830 119.643 120.400 0.121 0.000 2.117 309 D HA -0.186 4.452 4.640 -0.002 0.000 0.197 309 D C 2.148 178.494 176.300 0.075 0.000 0.987 309 D CA 1.643 55.696 54.000 0.089 0.000 0.829 309 D CB -0.253 40.593 40.800 0.077 0.000 0.961 309 D HN 0.524 nan 8.370 nan 0.000 0.460 310 Q N 0.221 120.066 119.800 0.075 0.000 2.119 310 Q HA -0.047 4.292 4.340 -0.002 0.000 0.201 310 Q C 1.959 177.990 176.000 0.051 0.000 0.972 310 Q CA 0.727 56.562 55.803 0.053 0.000 0.847 310 Q CB -0.155 28.609 28.738 0.043 0.000 0.903 310 Q HN 0.109 nan 8.270 nan 0.000 0.433 311 V N 0.258 120.219 119.914 0.078 0.000 2.343 311 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 311 V C 2.146 178.283 176.094 0.072 0.000 1.051 311 V CA 1.799 64.141 62.300 0.070 0.000 1.036 311 V CB -0.494 31.409 31.823 0.132 0.000 0.654 311 V HN 0.386 nan 8.190 nan 0.000 0.451 312 I N -0.388 120.237 120.570 0.091 0.000 2.179 312 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 312 I C 2.736 178.875 176.117 0.037 0.000 1.088 312 I CA 1.735 63.074 61.300 0.066 0.000 1.357 312 I CB -0.445 37.592 38.000 0.063 0.000 1.051 312 I HN 0.213 nan 8.210 nan 0.000 0.409 313 R N 1.143 121.664 120.500 0.034 0.000 2.083 313 R HA -0.208 4.131 4.340 -0.002 0.000 0.237 313 R C 2.060 178.370 176.300 0.015 0.000 1.137 313 R CA 2.091 58.204 56.100 0.021 0.000 0.951 313 R CB -0.138 30.176 30.300 0.023 0.000 0.851 313 R HN 0.329 nan 8.270 nan 0.000 0.434 314 N N 0.211 118.920 118.700 0.016 0.000 2.216 314 N HA -0.076 4.662 4.740 -0.002 0.000 0.183 314 N C 1.456 176.969 175.510 0.005 0.000 1.017 314 N CA 1.391 54.445 53.050 0.007 0.000 0.861 314 N CB -0.318 38.170 38.487 0.002 0.000 0.986 314 N HN 0.324 nan 8.380 nan 0.000 0.428 315 A N 0.846 123.672 122.820 0.011 0.000 1.902 315 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 315 A C 2.202 179.791 177.584 0.008 0.000 1.181 315 A CA 0.934 52.976 52.037 0.009 0.000 0.623 315 A CB -0.667 18.345 19.000 0.020 0.000 0.818 315 A HN 0.216 nan 8.150 nan 0.000 0.443 316 L N -1.044 120.184 121.223 0.008 0.000 2.156 316 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 316 L C 2.951 179.821 176.870 0.001 0.000 1.095 316 L CA 0.875 55.716 54.840 0.003 0.000 0.770 316 L CB -0.480 41.578 42.059 -0.001 0.000 0.914 316 L HN 0.427 nan 8.230 nan 0.000 0.439 317 A N -1.322 121.499 122.820 0.002 0.000 2.014 317 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 317 A C 1.429 179.013 177.584 -0.000 0.000 1.163 317 A CA 0.952 52.989 52.037 0.000 0.000 0.652 317 A CB -0.083 18.918 19.000 0.001 0.000 0.808 317 A HN 0.273 nan 8.150 nan 0.000 0.449 318 S N 0.431 116.130 115.700 -0.000 0.000 2.774 318 S HA 0.547 5.015 4.470 -0.002 0.000 0.297 318 S C -3.094 171.505 174.600 -0.001 0.000 1.143 318 S CA -1.762 56.438 58.200 -0.001 0.000 1.090 318 S CB 0.779 63.977 63.200 -0.003 0.000 1.019 318 S HN 0.007 nan 8.310 nan 0.000 0.482 319 P HA 0.210 nan 4.420 nan 0.000 0.267 319 P C 1.090 178.390 177.300 -0.001 0.000 1.201 319 P CA 1.193 64.293 63.100 0.000 0.000 0.775 319 P CB 0.330 32.030 31.700 0.001 0.000 0.854 320 G N 1.031 109.831 108.800 0.000 0.000 2.196 320 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.268 320 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.268 320 G C 0.482 175.379 174.900 -0.005 0.000 0.975 320 G CA 0.686 45.785 45.100 -0.001 0.000 0.648 320 G HN 0.839 nan 8.290 nan 0.000 0.538 321 S N -1.117 114.579 115.700 -0.005 0.000 2.669 321 S HA 0.614 5.083 4.470 -0.002 0.000 0.270 321 S C 1.689 176.282 174.600 -0.012 0.000 1.225 321 S CA 0.826 59.021 58.200 -0.010 0.000 0.991 321 S CB 1.584 64.778 63.200 -0.010 0.000 0.987 321 S HN 2.216 nan 8.310 nan 0.000 0.552 322 G N 0.076 108.863 108.800 -0.021 0.000 2.212 322 G HA2 0.062 4.020 3.960 -0.002 0.000 0.266 322 G HA3 0.062 4.020 3.960 -0.002 0.000 0.266 322 G C 1.479 176.362 174.900 -0.029 0.000 0.978 322 G CA 0.747 45.829 45.100 -0.029 0.000 0.632 322 G HN 2.344 nan 8.290 nan 0.000 0.537 323 G N 0.265 109.052 108.800 -0.020 0.000 2.583 323 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.292 323 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.292 323 G C 0.747 175.641 174.900 -0.010 0.000 1.203 323 G CA 1.112 46.201 45.100 -0.017 0.000 0.987 323 G HN 0.771 nan 8.290 nan 0.000 0.554 324 D N -0.077 120.317 120.400 -0.010 0.000 2.097 324 D HA -0.025 4.614 4.640 -0.002 0.000 0.195 324 D C 2.543 178.848 176.300 0.008 0.000 0.989 324 D CA 1.540 55.541 54.000 0.000 0.000 0.827 324 D CB -0.354 40.445 40.800 -0.001 0.000 0.966 324 D HN 0.374 nan 8.370 nan 0.000 0.456 325 L N 0.866 122.087 121.223 -0.003 0.000 2.046 325 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 325 L C 2.147 179.030 176.870 0.021 0.000 1.077 325 L CA 2.147 56.994 54.840 0.012 0.000 0.747 325 L CB -0.957 41.086 42.059 -0.026 0.000 0.896 325 L HN 0.073 nan 8.230 nan 0.000 0.432 326 G N -1.323 107.479 108.800 0.002 0.000 2.418 326 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 326 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 326 G C 1.499 176.408 174.900 0.016 0.000 1.158 326 G CA 0.853 45.958 45.100 0.008 0.000 0.771 326 G HN 0.446 nan 8.290 nan 0.000 0.545 327 E N 0.873 121.082 120.200 0.014 0.000 2.106 327 E HA 0.097 4.445 4.350 -0.002 0.000 0.192 327 E C 2.702 179.318 176.600 0.027 0.000 0.984 327 E CA 1.220 57.631 56.400 0.017 0.000 0.806 327 E CB -0.513 29.196 29.700 0.014 0.000 0.750 327 E HN 0.271 nan 8.360 nan 0.000 0.458 328 A N 0.504 123.344 122.820 0.034 0.000 1.902 328 A HA -0.158 4.160 4.320 -0.002 0.000 0.217 328 A C 2.327 179.941 177.584 0.049 0.000 1.181 328 A CA 1.536 53.602 52.037 0.047 0.000 0.623 328 A CB -0.700 18.334 19.000 0.058 0.000 0.818 328 A HN 0.338 nan 8.150 nan 0.000 0.443 329 I N -1.046 119.554 120.570 0.049 0.000 2.179 329 I HA -0.253 3.915 4.170 -0.002 0.000 0.242 329 I C 2.740 178.874 176.117 0.028 0.000 1.088 329 I CA 1.391 62.719 61.300 0.047 0.000 1.357 329 I CB -0.346 37.686 38.000 0.054 0.000 1.051 329 I HN 0.272 nan 8.210 nan 0.000 0.409 330 R N 0.593 121.106 120.500 0.023 0.000 2.152 330 R HA -0.153 4.185 4.340 -0.002 0.000 0.232 330 R C 2.041 178.351 176.300 0.016 0.000 1.117 330 R CA 1.088 57.196 56.100 0.014 0.000 0.981 330 R CB -0.223 30.084 30.300 0.012 0.000 0.870 330 R HN 0.489 nan 8.270 nan 0.000 0.451 331 E N 0.098 120.313 120.200 0.024 0.000 2.150 331 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 331 E C 0.228 176.845 176.600 0.029 0.000 0.985 331 E CA 0.762 57.178 56.400 0.028 0.000 0.814 331 E CB 0.310 30.032 29.700 0.035 0.000 0.752 331 E HN 0.162 nan 8.360 nan 0.000 0.466 332 Q N -0.939 118.878 119.800 0.028 0.000 3.605 332 Q HA 0.159 4.497 4.340 -0.002 0.000 0.222 332 Q C -2.300 173.704 176.000 0.007 0.000 0.915 332 Q CA -1.354 54.465 55.803 0.027 0.000 0.731 332 Q CB 1.418 30.185 28.738 0.047 0.000 1.423 332 Q HN 0.030 nan 8.270 nan 0.000 0.446 333 P HA -0.222 nan 4.420 nan 0.000 0.214 333 P C 1.141 178.376 177.300 -0.107 0.000 1.169 333 P CA 1.569 64.640 63.100 -0.050 0.000 0.908 333 P CB 0.529 32.193 31.700 -0.061 0.000 0.791 334 E N -0.694 119.398 120.200 -0.180 0.000 2.107 334 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 334 E C 2.141 178.662 176.600 -0.133 0.000 0.982 334 E CA 0.884 57.040 56.400 -0.407 0.000 0.809 334 E CB -0.642 28.660 29.700 -0.663 0.000 0.756 334 E HN 0.419 nan 8.360 nan 0.000 0.459 335 Q N 0.714 120.531 119.800 0.028 0.000 2.124 335 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 335 Q C 2.024 178.081 176.000 0.094 0.000 0.977 335 Q CA 1.513 57.391 55.803 0.125 0.000 0.850 335 Q CB -0.055 28.747 28.738 0.106 0.000 0.901 335 Q HN 0.211 nan 8.270 nan 0.000 0.429 336 A N 0.918 123.768 122.820 0.050 0.000 1.898 336 A HA -0.191 4.127 4.320 -0.002 0.000 0.216 336 A C 2.101 179.720 177.584 0.059 0.000 1.181 336 A CA 1.447 53.518 52.037 0.057 0.000 0.620 336 A CB -0.594 18.436 19.000 0.049 0.000 0.819 336 A HN 0.411 nan 8.150 nan 0.000 0.442 337 R N -0.848 119.669 120.500 0.028 0.000 2.081 337 R HA -0.128 4.210 4.340 -0.002 0.000 0.235 337 R C 2.086 178.462 176.300 0.126 0.000 1.131 337 R CA 1.643 57.770 56.100 0.046 0.000 0.960 337 R CB -0.409 29.869 30.300 -0.037 0.000 0.856 337 R HN 0.452 nan 8.270 nan 0.000 0.436 338 L N 0.689 122.043 121.223 0.219 0.000 1.994 338 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 338 L C 2.268 179.191 176.870 0.089 0.000 1.071 338 L CA 2.315 57.304 54.840 0.248 0.000 0.745 338 L CB -0.859 41.397 42.059 0.329 0.000 0.892 338 L HN 0.230 nan 8.230 nan 0.000 0.431 339 A N -0.420 122.440 122.820 0.067 0.000 1.865 339 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 339 A C 2.265 179.821 177.584 -0.048 0.000 1.191 339 A CA 2.212 54.251 52.037 0.003 0.000 0.623 339 A CB -1.056 17.961 19.000 0.029 0.000 0.826 339 A HN 0.532 nan 8.150 nan 0.000 0.444 340 L N -0.142 121.082 121.223 0.002 0.000 2.141 340 L HA -0.130 4.208 4.340 -0.002 0.000 0.209 340 L C 2.900 179.716 176.870 -0.090 0.000 1.094 340 L CA 1.688 56.526 54.840 -0.003 0.000 0.763 340 L CB -0.842 41.253 42.059 0.059 0.000 0.908 340 L HN 0.660 nan 8.230 nan 0.000 0.437 341 T N -2.556 111.972 114.554 -0.043 0.000 2.985 341 T HA -0.054 4.295 4.350 -0.002 0.000 0.266 341 T C 1.855 176.456 174.700 -0.165 0.000 1.076 341 T CA 0.540 62.606 62.100 -0.056 0.000 1.135 341 T CB -0.308 68.580 68.868 0.034 0.000 0.890 341 T HN 0.173 nan 8.240 nan 0.000 0.480 342 L N 0.945 122.060 121.223 -0.179 0.000 2.027 342 L HA 0.059 4.398 4.340 -0.002 0.000 0.206 342 L C 3.330 179.973 176.870 -0.378 0.000 1.074 342 L CA 1.354 56.046 54.840 -0.246 0.000 0.745 342 L CB -0.745 41.202 42.059 -0.187 0.000 0.898 342 L HN 0.372 nan 8.230 nan 0.000 0.433 343 A N -0.138 122.381 122.820 -0.502 0.000 1.902 343 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 343 A C 2.508 179.404 177.584 -1.147 0.000 1.181 343 A CA 1.720 53.260 52.037 -0.829 0.000 0.623 343 A CB -0.776 17.603 19.000 -1.036 0.000 0.818 343 A HN 0.419 nan 8.150 nan 0.000 0.443 344 A N -0.040 122.149 122.820 -1.051 0.000 1.883 344 A HA 0.082 4.401 4.320 -0.002 0.000 0.217 344 A C 2.525 179.872 177.584 -0.395 0.000 1.186 344 A CA 2.382 54.013 52.037 -0.677 0.000 0.624 344 A CB -1.089 17.849 19.000 -0.103 0.000 0.822 344 A HN 1.112 nan 8.150 nan 0.000 0.444 345 A N -0.562 122.063 122.820 -0.325 0.000 1.902 345 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 345 A C 1.991 179.424 177.584 -0.251 0.000 1.181 345 A CA 2.153 54.036 52.037 -0.256 0.000 0.623 345 A CB -0.444 18.359 19.000 -0.328 0.000 0.818 345 A HN 0.537 nan 8.150 nan 0.000 0.443 346 E N 0.076 120.089 120.200 -0.312 0.000 2.106 346 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 346 E C 2.179 178.672 176.600 -0.178 0.000 0.984 346 E CA 1.489 57.748 56.400 -0.234 0.000 0.806 346 E CB -0.454 29.091 29.700 -0.259 0.000 0.750 346 E HN 0.443 nan 8.360 nan 0.000 0.458 347 S N -0.275 115.243 115.700 -0.302 0.000 2.368 347 S HA -0.203 4.266 4.470 -0.002 0.000 0.225 347 S C 1.981 176.605 174.600 0.040 0.000 1.030 347 S CA 1.557 59.667 58.200 -0.151 0.000 0.999 347 S CB -0.415 62.607 63.200 -0.298 0.000 0.844 347 S HN 0.472 nan 8.310 nan 0.000 0.459 348 E N 0.750 120.939 120.200 -0.017 0.000 2.085 348 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 348 E C 2.417 179.044 176.600 0.046 0.000 0.994 348 E CA 0.990 57.416 56.400 0.042 0.000 0.801 348 E CB -0.257 29.456 29.700 0.021 0.000 0.743 348 E HN 0.454 nan 8.360 nan 0.000 0.453 349 R N -0.266 120.246 120.500 0.019 0.000 2.081 349 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 349 R C 2.339 178.681 176.300 0.070 0.000 1.131 349 R CA 1.501 57.617 56.100 0.026 0.000 0.960 349 R CB -0.522 29.776 30.300 -0.002 0.000 0.856 349 R HN 0.276 nan 8.270 nan 0.000 0.436 350 F N 1.116 121.040 119.950 -0.044 0.000 2.095 350 F HA -0.217 4.309 4.527 -0.003 0.000 0.298 350 F C 2.020 177.819 175.800 -0.002 0.000 1.104 350 F CA 1.614 59.600 58.000 -0.023 0.000 1.232 350 F CB -0.399 38.584 39.000 -0.029 0.000 0.987 350 F HN -0.193 nan 8.300 nan 0.000 0.475 351 V N 1.076 121.042 119.914 0.087 0.000 2.490 351 V HA -0.268 3.850 4.120 -0.002 0.000 0.250 351 V C 2.218 178.260 176.094 -0.087 0.000 1.061 351 V CA 2.136 64.426 62.300 -0.017 0.000 1.064 351 V CB -0.670 31.217 31.823 0.107 0.000 0.670 351 V HN 0.312 nan 8.190 nan 0.000 0.461 352 R N -0.527 119.943 120.500 -0.050 0.000 2.313 352 R HA 0.009 4.348 4.340 -0.002 0.000 0.199 352 R C 2.023 178.275 176.300 -0.081 0.000 0.958 352 R CA 0.134 56.205 56.100 -0.049 0.000 1.047 352 R CB -0.084 30.207 30.300 -0.015 0.000 0.955 352 R HN 0.479 nan 8.270 nan 0.000 0.481 353 Q N 0.196 119.912 119.800 -0.141 0.000 2.230 353 Q HA 0.057 4.396 4.340 -0.002 0.000 0.202 353 Q C 0.768 176.684 176.000 -0.140 0.000 0.963 353 Q CA 0.931 56.649 55.803 -0.142 0.000 0.866 353 Q CB 0.675 29.298 28.738 -0.192 0.000 0.931 353 Q HN 0.375 nan 8.270 nan 0.000 0.452 354 G N -1.800 106.897 108.800 -0.171 0.000 2.616 354 G HA2 0.218 4.177 3.960 -0.002 0.000 0.294 354 G HA3 0.218 4.177 3.960 -0.002 0.000 0.294 354 G C -0.014 174.816 174.900 -0.117 0.000 1.489 354 G CA -0.422 44.602 45.100 -0.127 0.000 0.836 354 G HN -0.146 nan 8.290 nan 0.000 0.527 355 T N 0.623 115.134 114.554 -0.073 0.000 3.025 355 T HA -0.000 4.348 4.350 -0.002 0.000 0.270 355 T C 2.240 176.910 174.700 -0.050 0.000 1.126 355 T CA 1.762 63.832 62.100 -0.050 0.000 1.105 355 T CB -0.013 68.836 68.868 -0.031 0.000 0.884 355 T HN 0.846 nan 8.240 nan 0.000 0.522 356 G N 1.315 110.074 108.800 -0.069 0.000 2.813 356 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.209 356 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.209 356 G C 0.425 175.287 174.900 -0.063 0.000 1.150 356 G CA -0.275 44.794 45.100 -0.052 0.000 0.785 356 G HN 0.347 nan 8.290 nan 0.000 0.535 357 N N 1.381 119.993 118.700 -0.147 0.000 2.399 357 N HA 0.461 5.199 4.740 -0.002 0.000 0.295 357 N C -1.237 174.265 175.510 -0.014 0.000 1.048 357 N CA -0.535 52.396 53.050 -0.200 0.000 0.886 357 N CB 2.182 40.156 38.487 -0.855 0.000 1.185 357 N HN 0.342 nan 8.380 nan 0.000 0.487 358 D N -1.848 118.661 120.400 0.181 0.000 2.566 358 D HA 0.189 4.827 4.640 -0.002 0.000 0.254 358 D C 0.615 177.086 176.300 0.286 0.000 1.090 358 D CA -0.653 53.458 54.000 0.184 0.000 1.034 358 D CB 0.990 41.862 40.800 0.121 0.000 1.434 358 D HN 0.370 nan 8.370 nan 0.000 0.509 359 E N -0.293 120.040 120.200 0.222 0.000 2.085 359 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 359 E C 1.914 178.631 176.600 0.196 0.000 0.994 359 E CA 1.637 58.183 56.400 0.243 0.000 0.801 359 E CB -0.238 29.594 29.700 0.220 0.000 0.743 359 E HN 0.526 nan 8.360 nan 0.000 0.453 360 A N 0.348 123.254 122.820 0.144 0.000 1.933 360 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 360 A C 2.353 179.990 177.584 0.090 0.000 1.175 360 A CA 1.634 53.732 52.037 0.101 0.000 0.628 360 A CB -0.957 18.088 19.000 0.075 0.000 0.814 360 A HN 0.436 nan 8.150 nan 0.000 0.444 361 G N -0.718 108.166 108.800 0.140 0.000 2.421 361 G HA2 0.091 4.049 3.960 -0.002 0.000 0.217 361 G HA3 0.091 4.049 3.960 -0.002 0.000 0.217 361 G C 1.651 176.496 174.900 -0.091 0.000 1.143 361 G CA 1.131 46.311 45.100 0.133 0.000 0.784 361 G HN 0.760 nan 8.290 nan 0.000 0.541 362 A N 1.241 123.935 122.820 -0.211 0.000 1.978 362 A HA 0.227 4.545 4.320 -0.002 0.000 0.220 362 A C 2.748 180.088 177.584 -0.406 0.000 1.170 362 A CA 2.075 53.668 52.037 -0.741 0.000 0.636 362 A CB -0.615 18.169 19.000 -0.359 0.000 0.810 362 A HN 0.738 nan 8.150 nan 0.000 0.448 363 A N -0.092 122.637 122.820 -0.151 0.000 2.019 363 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 363 A C 1.566 179.056 177.584 -0.156 0.000 1.164 363 A CA 1.712 53.691 52.037 -0.096 0.000 0.644 363 A CB -0.507 18.498 19.000 0.009 0.000 0.805 363 A HN 0.728 nan 8.150 nan 0.000 0.449 364 N N -1.359 117.256 118.700 -0.141 0.000 2.159 364 N HA 0.397 5.135 4.740 -0.002 0.000 0.217 364 N C 0.235 175.707 175.510 -0.064 0.000 1.223 364 N CA 0.240 53.232 53.050 -0.095 0.000 0.896 364 N CB 0.578 39.062 38.487 -0.006 0.000 1.064 364 N HN 0.394 nan 8.380 nan 0.000 0.518 365 A N 0.796 123.527 122.820 -0.148 0.000 2.466 365 A HA 0.100 4.418 4.320 -0.002 0.000 0.238 365 A C -0.088 177.523 177.584 0.044 0.000 1.074 365 A CA -0.005 52.005 52.037 -0.044 0.000 0.774 365 A CB 0.191 19.078 19.000 -0.189 0.000 1.015 365 A HN 0.103 nan 8.150 nan 0.000 0.498 366 D N -0.024 120.495 120.400 0.198 0.000 2.400 366 D HA 0.315 4.954 4.640 -0.002 0.000 0.238 366 D C -0.115 176.323 176.300 0.230 0.000 1.157 366 D CA 0.346 54.532 54.000 0.310 0.000 0.889 366 D CB 0.639 41.642 40.800 0.339 0.000 1.199 366 D HN 0.154 nan 8.370 nan 0.000 0.436 367 V N 2.008 122.102 119.914 0.301 0.000 2.394 367 V HA 0.246 4.364 4.120 -0.002 0.000 0.282 367 V C 0.193 176.404 176.094 0.195 0.000 1.031 367 V CA -0.708 61.716 62.300 0.206 0.000 0.881 367 V CB 1.744 33.703 31.823 0.226 0.000 0.982 367 V HN 0.202 nan 8.190 nan 0.000 0.451 368 V N 4.438 124.436 119.914 0.141 0.000 2.347 368 V HA 0.425 4.544 4.120 -0.002 0.000 0.280 368 V C 0.138 176.278 176.094 0.076 0.000 1.021 368 V CA -0.117 62.249 62.300 0.111 0.000 0.847 368 V CB 1.883 33.768 31.823 0.103 0.000 0.990 368 V HN 0.921 nan 8.190 nan 0.000 0.444 369 S N 6.608 122.347 115.700 0.066 0.000 2.449 369 S HA 0.709 5.177 4.470 -0.002 0.000 0.310 369 S C -0.496 174.120 174.600 0.027 0.000 1.096 369 S CA -0.516 57.707 58.200 0.039 0.000 1.095 369 S CB 1.043 64.247 63.200 0.006 0.000 1.007 369 S HN 0.498 nan 8.310 nan 0.000 0.474 370 L N 2.372 123.586 121.223 -0.015 0.000 2.317 370 L HA 0.500 4.839 4.340 -0.002 0.000 0.281 370 L C 0.084 176.892 176.870 -0.104 0.000 1.024 370 L CA -0.690 54.116 54.840 -0.056 0.000 0.810 370 L CB 1.557 43.570 42.059 -0.078 0.000 1.240 370 L HN 0.457 nan 8.230 nan 0.000 0.427 371 T N 1.625 116.120 114.554 -0.099 0.000 2.794 371 T HA 0.235 4.584 4.350 -0.002 0.000 0.304 371 T C -0.225 174.348 174.700 -0.211 0.000 0.973 371 T CA -0.276 61.751 62.100 -0.121 0.000 0.972 371 T CB -0.175 68.656 68.868 -0.061 0.000 0.952 371 T HN 0.493 nan 8.240 nan 0.000 0.509 372 c N 6.598 124.986 118.600 -0.353 0.000 2.330 372 c HA 0.442 5.010 4.570 -0.002 0.000 0.344 372 c C -1.957 172.012 174.090 -0.203 0.000 1.273 372 c CA -1.814 54.282 56.329 -0.388 0.000 1.879 372 c CB 0.322 42.341 42.510 -0.818 0.000 2.376 372 c HN 0.570 nan 8.230 nan 0.000 0.534 373 P HA 0.081 nan 4.420 nan 0.000 0.271 373 P C 0.870 178.273 177.300 0.171 0.000 1.216 373 P CA -0.017 63.087 63.100 0.006 0.000 0.771 373 P CB 0.522 32.189 31.700 -0.056 0.000 0.864 374 V N 1.065 121.091 119.914 0.186 0.000 2.809 374 V HA -0.080 4.038 4.120 -0.002 0.000 0.256 374 V C 1.567 177.688 176.094 0.045 0.000 1.080 374 V CA 1.905 64.308 62.300 0.172 0.000 1.102 374 V CB -1.611 30.264 31.823 0.087 0.000 0.705 374 V HN 0.482 nan 8.190 nan 0.000 0.475 375 A N 0.369 123.200 122.820 0.018 0.000 2.063 375 A HA 0.704 5.023 4.320 -0.002 0.000 0.211 375 A C 1.687 179.272 177.584 0.000 0.000 1.177 375 A CA 0.629 52.659 52.037 -0.011 0.000 0.759 375 A CB -0.500 18.483 19.000 -0.029 0.000 0.857 375 A HN 0.917 nan 8.150 nan 0.000 0.468 376 A N -0.116 122.710 122.820 0.010 0.000 2.407 376 A HA 0.478 4.796 4.320 -0.002 0.000 0.257 376 A C 1.276 178.872 177.584 0.019 0.000 1.131 376 A CA 0.254 52.293 52.037 0.003 0.000 0.803 376 A CB -0.738 18.256 19.000 -0.009 0.000 1.083 376 A HN 0.764 nan 8.150 nan 0.000 0.512 377 G N -1.175 107.632 108.800 0.011 0.000 2.608 377 G HA2 0.376 4.334 3.960 -0.002 0.000 0.212 377 G HA3 0.376 4.334 3.960 -0.002 0.000 0.212 377 G C -0.008 174.912 174.900 0.033 0.000 1.572 377 G CA -0.327 44.782 45.100 0.015 0.000 1.064 377 G HN 0.824 nan 8.290 nan 0.000 0.556 378 E N -1.282 118.933 120.200 0.024 0.000 2.398 378 E HA 0.172 4.521 4.350 -0.002 0.000 0.263 378 E C -0.561 176.066 176.600 0.044 0.000 1.046 378 E CA -0.287 56.139 56.400 0.043 0.000 0.908 378 E CB 1.132 30.844 29.700 0.020 0.000 0.963 378 E HN 0.292 nan 8.360 nan 0.000 0.431 379 c N 3.607 122.250 118.600 0.072 0.000 2.349 379 c HA 0.531 5.100 4.570 -0.002 0.000 0.348 379 c C 0.138 174.234 174.090 0.010 0.000 1.223 379 c CA -0.383 55.964 56.329 0.030 0.000 1.746 379 c CB -1.752 40.769 42.510 0.018 0.000 2.360 379 c HN 0.617 nan 8.230 nan 0.000 0.533 380 A N 5.034 127.851 122.820 -0.004 0.000 2.325 380 A HA 0.815 5.134 4.320 -0.002 0.000 0.333 380 A C 0.440 178.020 177.584 -0.007 0.000 1.155 380 A CA 0.009 52.045 52.037 -0.002 0.000 0.814 380 A CB 0.882 19.881 19.000 -0.002 0.000 1.206 380 A HN 1.134 nan 8.150 nan 0.000 0.482 381 G N 0.585 109.388 108.800 0.004 0.000 2.537 381 G HA2 0.578 4.537 3.960 -0.002 0.000 0.297 381 G HA3 0.578 4.537 3.960 -0.002 0.000 0.297 381 G C -2.619 172.291 174.900 0.016 0.000 1.310 381 G CA -1.417 43.687 45.100 0.008 0.000 1.027 381 G HN 0.553 nan 8.290 nan 0.000 0.505 382 P HA 0.212 nan 4.420 nan 0.000 0.269 382 P C 0.805 178.127 177.300 0.037 0.000 1.217 382 P CA 0.369 63.494 63.100 0.041 0.000 0.783 382 P CB 0.855 32.593 31.700 0.064 0.000 0.898 383 A N 1.789 124.627 122.820 0.031 0.000 1.978 383 A HA -0.196 4.122 4.320 -0.002 0.000 0.220 383 A C 1.499 179.098 177.584 0.025 0.000 1.170 383 A CA 1.796 53.844 52.037 0.018 0.000 0.636 383 A CB -1.082 17.922 19.000 0.007 0.000 0.810 383 A HN 0.496 nan 8.150 nan 0.000 0.448 384 D N -0.265 120.159 120.400 0.040 0.000 2.378 384 D HA -0.024 4.614 4.640 -0.002 0.000 0.227 384 D C 1.770 178.116 176.300 0.077 0.000 1.012 384 D CA 1.079 55.112 54.000 0.055 0.000 0.905 384 D CB -0.065 40.779 40.800 0.075 0.000 0.895 384 D HN 0.589 nan 8.370 nan 0.000 0.532 385 S N -1.386 114.357 115.700 0.071 0.000 2.575 385 S HA 0.132 4.600 4.470 -0.002 0.000 0.215 385 S C 1.979 176.626 174.600 0.079 0.000 0.966 385 S CA 0.048 58.301 58.200 0.089 0.000 0.911 385 S CB 0.307 63.555 63.200 0.080 0.000 0.780 385 S HN 0.147 nan 8.310 nan 0.000 0.514 386 G N 2.701 111.526 108.800 0.042 0.000 2.498 386 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.219 386 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.219 386 G C 0.917 175.806 174.900 -0.017 0.000 1.119 386 G CA 0.929 46.028 45.100 -0.001 0.000 0.766 386 G HN 0.762 nan 8.290 nan 0.000 0.552 387 D N -0.088 120.352 120.400 0.066 0.000 2.388 387 D HA 0.476 5.114 4.640 -0.002 0.000 0.221 387 D C 0.712 177.244 176.300 0.386 0.000 1.133 387 D CA 0.026 54.112 54.000 0.144 0.000 0.831 387 D CB 0.131 41.005 40.800 0.123 0.000 0.962 387 D HN 0.250 nan 8.370 nan 0.000 0.502 388 A N 0.198 123.230 122.820 0.352 0.000 2.384 388 A HA 0.648 4.967 4.320 -0.002 0.000 0.312 388 A C -0.330 177.459 177.584 0.343 0.000 1.113 388 A CA -0.846 51.386 52.037 0.325 0.000 0.779 388 A CB 1.092 20.220 19.000 0.214 0.000 1.307 388 A HN 0.203 nan 8.150 nan 0.000 0.436 389 L N 1.088 122.398 121.223 0.145 0.000 2.397 389 L HA 0.350 4.689 4.340 -0.002 0.000 0.271 389 L C -0.600 176.325 176.870 0.091 0.000 1.148 389 L CA 0.017 54.895 54.840 0.062 0.000 0.825 389 L CB 0.402 42.403 42.059 -0.098 0.000 1.117 389 L HN 0.533 nan 8.230 nan 0.000 0.456 390 L N 2.912 124.181 121.223 0.076 0.000 2.342 390 L HA 0.570 4.909 4.340 -0.002 0.000 0.271 390 L C -0.355 176.535 176.870 0.033 0.000 1.008 390 L CA -0.511 54.365 54.840 0.060 0.000 0.818 390 L CB 2.061 44.154 42.059 0.058 0.000 1.296 390 L HN 0.599 nan 8.230 nan 0.000 0.427 391 E N 2.389 122.612 120.200 0.037 0.000 2.246 391 E HA 0.441 4.789 4.350 -0.002 0.000 0.266 391 E C -1.295 175.312 176.600 0.012 0.000 0.880 391 E CA -0.815 55.606 56.400 0.036 0.000 0.762 391 E CB 1.749 31.495 29.700 0.076 0.000 1.180 391 E HN 0.504 nan 8.360 nan 0.000 0.416 392 R N 3.338 123.842 120.500 0.007 0.000 2.310 392 R HA 0.402 4.741 4.340 -0.002 0.000 0.324 392 R C -0.777 175.448 176.300 -0.125 0.000 0.955 392 R CA -0.763 55.293 56.100 -0.073 0.000 0.830 392 R CB 0.998 31.308 30.300 0.017 0.000 1.154 392 R HN 0.428 nan 8.270 nan 0.000 0.458 393 N N 2.797 121.345 118.700 -0.253 0.000 2.430 393 N HA 0.339 5.078 4.740 -0.002 0.000 0.292 393 N C -1.080 174.212 175.510 -0.364 0.000 1.051 393 N CA -0.150 52.803 53.050 -0.161 0.000 0.917 393 N CB 1.441 39.911 38.487 -0.028 0.000 1.164 393 N HN 0.381 nan 8.380 nan 0.000 0.484 394 Y N -0.099 120.247 120.300 0.078 0.000 2.669 394 Y HA 0.458 5.007 4.550 -0.002 0.000 0.335 394 Y C -1.993 173.982 175.900 0.126 0.000 1.116 394 Y CA -2.024 56.136 58.100 0.100 0.000 1.081 394 Y CB 0.655 39.171 38.460 0.095 0.000 1.297 394 Y HN 0.364 nan 8.280 nan 0.000 0.484 395 P HA 0.140 nan 4.420 nan 0.000 0.268 395 P C -0.441 176.994 177.300 0.224 0.000 1.205 395 P CA -0.046 63.230 63.100 0.295 0.000 0.771 395 P CB 0.575 32.522 31.700 0.412 0.000 0.858 396 T N -2.045 112.607 114.554 0.164 0.000 2.883 396 T HA 0.492 4.841 4.350 -0.002 0.000 0.284 396 T C 1.476 176.209 174.700 0.055 0.000 1.041 396 T CA -0.256 61.883 62.100 0.064 0.000 1.007 396 T CB 1.226 70.104 68.868 0.016 0.000 1.220 396 T HN 0.296 nan 8.240 nan 0.000 0.552 397 G N -0.051 108.701 108.800 -0.079 0.000 2.462 397 G HA2 -0.022 3.936 3.960 -0.002 0.000 0.220 397 G HA3 -0.022 3.936 3.960 -0.002 0.000 0.220 397 G C 1.681 176.469 174.900 -0.187 0.000 1.121 397 G CA 0.878 45.900 45.100 -0.129 0.000 0.758 397 G HN 1.181 nan 8.290 nan 0.000 0.559 398 A N 0.702 123.365 122.820 -0.261 0.000 2.032 398 A HA -0.078 4.240 4.320 -0.002 0.000 0.221 398 A C 2.089 179.648 177.584 -0.041 0.000 1.165 398 A CA 1.839 53.769 52.037 -0.178 0.000 0.645 398 A CB -0.275 18.739 19.000 0.023 0.000 0.807 398 A HN 0.494 nan 8.150 nan 0.000 0.453 399 E N -2.239 117.929 120.200 -0.054 0.000 2.478 399 E HA 0.096 4.444 4.350 -0.002 0.000 0.194 399 E C -0.406 175.903 176.600 -0.486 0.000 1.045 399 E CA 0.068 56.326 56.400 -0.236 0.000 0.868 399 E CB 0.107 29.604 29.700 -0.339 0.000 0.885 399 E HN 0.702 nan 8.360 nan 0.000 0.505 400 F N 0.046 119.941 119.950 -0.091 0.000 2.881 400 F HA 0.260 4.786 4.527 -0.003 0.000 0.343 400 F C 0.901 176.696 175.800 -0.009 0.000 1.233 400 F CA -0.121 57.825 58.000 -0.091 0.000 1.262 400 F CB 0.579 39.457 39.000 -0.204 0.000 0.980 400 F HN -0.079 nan 8.300 nan 0.000 0.506 401 L N -0.348 120.954 121.223 0.132 0.000 2.513 401 L HA 0.411 4.749 4.340 -0.002 0.000 0.222 401 L C 1.517 178.520 176.870 0.222 0.000 1.096 401 L CA 0.434 55.429 54.840 0.258 0.000 0.857 401 L CB -0.446 41.734 42.059 0.201 0.000 1.026 401 L HN 0.387 nan 8.230 nan 0.000 0.469 402 G N 0.657 109.517 108.800 0.100 0.000 2.697 402 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.240 402 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.240 402 G C -0.707 174.223 174.900 0.051 0.000 1.346 402 G CA -0.435 44.696 45.100 0.051 0.000 0.887 402 G HN 0.192 nan 8.290 nan 0.000 0.569 403 D N 0.686 121.099 120.400 0.021 0.000 2.354 403 D HA 0.519 5.158 4.640 -0.002 0.000 0.247 403 D C 1.209 177.520 176.300 0.018 0.000 1.138 403 D CA 1.237 55.248 54.000 0.019 0.000 0.958 403 D CB 1.096 41.897 40.800 0.001 0.000 1.144 403 D HN 1.833 nan 8.370 nan 0.000 0.458 404 G N -0.774 108.041 108.800 0.026 0.000 2.370 404 G HA2 0.265 4.224 3.960 -0.002 0.000 0.174 404 G HA3 0.265 4.224 3.960 -0.002 0.000 0.174 404 G C 0.537 175.466 174.900 0.049 0.000 1.002 404 G CA 0.405 45.520 45.100 0.024 0.000 0.730 404 G HN 1.080 nan 8.290 nan 0.000 0.497 405 G N -0.414 108.422 108.800 0.060 0.000 2.592 405 G HA2 0.301 4.259 3.960 -0.002 0.000 0.684 405 G HA3 0.301 4.259 3.960 -0.002 0.000 0.684 405 G C -0.839 174.115 174.900 0.090 0.000 1.291 405 G CA -0.042 45.096 45.100 0.063 0.000 0.891 405 G HN 0.644 nan 8.290 nan 0.000 0.544 406 D N -0.483 119.960 120.400 0.071 0.000 2.455 406 D HA 0.392 5.030 4.640 -0.002 0.000 0.241 406 D C 0.644 176.993 176.300 0.083 0.000 1.138 406 D CA 0.272 54.316 54.000 0.074 0.000 0.877 406 D CB 1.509 42.327 40.800 0.029 0.000 1.187 406 D HN 0.473 nan 8.370 nan 0.000 0.451 407 V N 1.789 121.776 119.914 0.121 0.000 2.483 407 V HA 0.614 4.733 4.120 -0.002 0.000 0.295 407 V C 0.242 176.302 176.094 -0.055 0.000 1.035 407 V CA -0.388 61.950 62.300 0.064 0.000 0.896 407 V CB 1.582 33.471 31.823 0.110 0.000 0.986 407 V HN 0.798 nan 8.190 nan 0.000 0.447 408 S N 3.629 119.168 115.700 -0.268 0.000 2.588 408 S HA 0.780 5.249 4.470 -0.002 0.000 0.269 408 S C -1.387 172.893 174.600 -0.533 0.000 1.157 408 S CA -0.762 57.230 58.200 -0.346 0.000 0.824 408 S CB 1.552 64.679 63.200 -0.122 0.000 1.126 408 S HN 0.239 nan 8.310 nan 0.000 0.464 409 F N 1.351 121.353 119.950 0.087 0.000 2.443 409 F HA 0.839 5.365 4.527 -0.002 0.000 0.335 409 F C 0.758 176.600 175.800 0.070 0.000 1.104 409 F CA -0.209 57.836 58.000 0.075 0.000 1.013 409 F CB 2.073 41.116 39.000 0.072 0.000 1.136 409 F HN 0.831 nan 8.300 nan 0.000 0.470 410 S N -0.116 115.720 115.700 0.226 0.000 2.596 410 S HA 0.324 4.793 4.470 -0.002 0.000 0.270 410 S C 0.650 175.333 174.600 0.138 0.000 1.155 410 S CA -0.061 58.231 58.200 0.154 0.000 0.827 410 S CB 1.145 64.407 63.200 0.102 0.000 1.130 410 S HN 0.783 nan 8.310 nan 0.000 0.467 411 T N 0.804 115.422 114.554 0.108 0.000 2.929 411 T HA -0.019 4.330 4.350 -0.002 0.000 0.271 411 T C 1.269 176.020 174.700 0.085 0.000 1.085 411 T CA 0.875 63.029 62.100 0.089 0.000 1.125 411 T CB -0.421 68.489 68.868 0.070 0.000 0.874 411 T HN 0.640 nan 8.240 nan 0.000 0.494 412 R N 1.301 121.852 120.500 0.084 0.000 2.310 412 R HA 0.456 4.795 4.340 -0.002 0.000 0.202 412 R C 1.152 177.506 176.300 0.091 0.000 0.933 412 R CA 0.250 56.396 56.100 0.078 0.000 1.054 412 R CB 0.011 30.350 30.300 0.066 0.000 0.985 412 R HN 0.598 nan 8.270 nan 0.000 0.489 413 G N -0.058 108.808 108.800 0.111 0.000 2.497 413 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.686 413 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.686 413 G C -0.681 174.296 174.900 0.129 0.000 1.288 413 G CA -1.132 44.047 45.100 0.131 0.000 0.899 413 G HN -0.003 nan 8.290 nan 0.000 0.608 414 T N 1.532 116.174 114.554 0.147 0.000 2.779 414 T HA 0.367 4.716 4.350 -0.002 0.000 0.296 414 T C 0.837 175.583 174.700 0.077 0.000 0.938 414 T CA 0.340 62.478 62.100 0.063 0.000 1.119 414 T CB 1.172 70.073 68.868 0.056 0.000 0.891 414 T HN 0.701 nan 8.240 nan 0.000 0.526 415 Q N 3.460 123.258 119.800 -0.004 0.000 2.286 415 Q HA -0.070 4.269 4.340 -0.002 0.000 0.290 415 Q C 0.152 176.220 176.000 0.115 0.000 1.049 415 Q CA -0.012 55.816 55.803 0.042 0.000 0.923 415 Q CB 0.151 28.888 28.738 -0.001 0.000 1.183 415 Q HN 0.605 nan 8.270 nan 0.000 0.383 416 N N 2.929 121.704 118.700 0.125 0.000 2.727 416 N HA -0.237 4.502 4.740 -0.002 0.000 0.249 416 N C -1.771 173.885 175.510 0.243 0.000 1.048 416 N CA 1.116 54.250 53.050 0.141 0.000 0.714 416 N CB -0.859 37.698 38.487 0.117 0.000 0.959 416 N HN 0.627 nan 8.380 nan 0.000 0.544 417 W N 1.228 122.534 121.300 0.011 0.000 2.538 417 W HA 0.380 5.038 4.660 -0.002 0.000 0.322 417 W C -0.081 176.459 176.519 0.035 0.000 1.028 417 W CA -0.226 57.134 57.345 0.025 0.000 1.228 417 W CB 1.396 30.875 29.460 0.033 0.000 1.356 417 W HN 0.092 nan 8.180 nan 0.000 0.452 418 T N 0.458 114.758 114.554 -0.425 0.000 2.887 418 T HA 0.321 4.669 4.350 -0.002 0.000 0.292 418 T C 0.608 175.062 174.700 -0.410 0.000 1.087 418 T CA -0.694 61.240 62.100 -0.276 0.000 1.009 418 T CB 1.835 70.597 68.868 -0.176 0.000 1.203 418 T HN 0.110 nan 8.240 nan 0.000 0.518 419 V N 1.087 120.881 119.914 -0.200 0.000 2.332 419 V HA -0.146 3.972 4.120 -0.002 0.000 0.248 419 V C 2.699 178.670 176.094 -0.204 0.000 1.055 419 V CA 2.232 64.435 62.300 -0.160 0.000 1.038 419 V CB -1.091 30.686 31.823 -0.076 0.000 0.651 419 V HN 0.899 nan 8.190 nan 0.000 0.450 420 E N -0.055 120.033 120.200 -0.186 0.000 2.058 420 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 420 E C 2.322 178.783 176.600 -0.231 0.000 0.997 420 E CA 1.470 57.771 56.400 -0.164 0.000 0.801 420 E CB -0.406 29.219 29.700 -0.125 0.000 0.746 420 E HN 0.485 nan 8.360 nan 0.000 0.450 421 R N 0.092 120.366 120.500 -0.377 0.000 2.092 421 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 421 R C 2.220 178.164 176.300 -0.594 0.000 1.119 421 R CA 0.960 56.757 56.100 -0.505 0.000 0.970 421 R CB -0.283 29.588 30.300 -0.714 0.000 0.864 421 R HN 0.226 nan 8.270 nan 0.000 0.440 422 L N 1.071 121.878 121.223 -0.692 0.000 2.046 422 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 422 L C 1.885 178.725 176.870 -0.051 0.000 1.077 422 L CA 1.681 56.352 54.840 -0.282 0.000 0.747 422 L CB -0.434 41.575 42.059 -0.083 0.000 0.896 422 L HN 0.219 nan 8.230 nan 0.000 0.432 423 L N -0.660 120.511 121.223 -0.087 0.000 2.046 423 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 423 L C 2.717 179.608 176.870 0.034 0.000 1.077 423 L CA 1.839 56.674 54.840 -0.008 0.000 0.747 423 L CB -0.783 41.253 42.059 -0.038 0.000 0.896 423 L HN 0.525 nan 8.230 nan 0.000 0.432 424 Q N 0.337 120.122 119.800 -0.024 0.000 2.084 424 Q HA -0.223 4.115 4.340 -0.002 0.000 0.202 424 Q C 2.307 178.332 176.000 0.041 0.000 0.978 424 Q CA 1.821 57.623 55.803 -0.002 0.000 0.844 424 Q CB -0.058 28.657 28.738 -0.038 0.000 0.898 424 Q HN 0.494 nan 8.270 nan 0.000 0.426 425 A N 0.048 122.900 122.820 0.054 0.000 1.902 425 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 425 A C 1.811 179.437 177.584 0.070 0.000 1.181 425 A CA 1.842 53.951 52.037 0.121 0.000 0.623 425 A CB -1.026 18.120 19.000 0.244 0.000 0.818 425 A HN 0.686 nan 8.150 nan 0.000 0.443 426 H N -0.262 118.804 119.070 -0.008 0.000 2.353 426 H HA -0.069 4.486 4.556 -0.002 0.000 0.300 426 H C 2.234 177.560 175.328 -0.003 0.000 1.090 426 H CA 2.099 58.129 56.048 -0.030 0.000 1.327 426 H CB -0.069 29.721 29.762 0.047 0.000 1.383 426 H HN 0.458 nan 8.280 nan 0.000 0.508 427 R N -0.140 120.384 120.500 0.040 0.000 2.081 427 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 427 R C 2.561 178.860 176.300 -0.002 0.000 1.131 427 R CA 1.541 57.644 56.100 0.005 0.000 0.960 427 R CB -0.237 30.092 30.300 0.049 0.000 0.856 427 R HN 0.504 nan 8.270 nan 0.000 0.436 428 Q N 0.919 120.746 119.800 0.045 0.000 2.084 428 Q HA -0.156 4.182 4.340 -0.002 0.000 0.202 428 Q C 2.071 178.176 176.000 0.174 0.000 0.978 428 Q CA 1.315 57.195 55.803 0.127 0.000 0.844 428 Q CB -0.005 28.844 28.738 0.185 0.000 0.898 428 Q HN 0.355 nan 8.270 nan 0.000 0.426 429 L N 0.499 121.705 121.223 -0.028 0.000 2.046 429 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 429 L C 2.338 179.167 176.870 -0.069 0.000 1.077 429 L CA 1.501 56.162 54.840 -0.300 0.000 0.747 429 L CB -0.308 41.291 42.059 -0.765 0.000 0.896 429 L HN 0.289 nan 8.230 nan 0.000 0.432 430 E N -0.437 119.690 120.200 -0.123 0.000 2.077 430 E HA -0.214 4.134 4.350 -0.002 0.000 0.193 430 E C 2.076 178.690 176.600 0.023 0.000 0.989 430 E CA 0.958 57.325 56.400 -0.056 0.000 0.800 430 E CB -0.020 29.618 29.700 -0.102 0.000 0.746 430 E HN 0.420 nan 8.360 nan 0.000 0.452 431 E N 0.448 120.676 120.200 0.047 0.000 2.204 431 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 431 E C 1.683 178.351 176.600 0.114 0.000 0.990 431 E CA 0.655 57.098 56.400 0.072 0.000 0.821 431 E CB 0.014 29.759 29.700 0.074 0.000 0.750 431 E HN 0.097 nan 8.360 nan 0.000 0.477 432 R N -0.260 120.359 120.500 0.198 0.000 2.356 432 R HA 0.090 4.429 4.340 -0.002 0.000 0.234 432 R C 0.831 177.233 176.300 0.171 0.000 0.929 432 R CA 0.519 56.786 56.100 0.278 0.000 1.084 432 R CB 0.236 30.873 30.300 0.561 0.000 1.105 432 R HN 0.261 nan 8.270 nan 0.000 0.515 433 G N 0.673 109.517 108.800 0.073 0.000 2.137 433 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.237 433 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.237 433 G C -0.310 174.487 174.900 -0.172 0.000 1.002 433 G CA 0.009 45.073 45.100 -0.060 0.000 0.702 433 G HN 0.302 nan 8.290 nan 0.000 0.515 434 Y N -1.420 118.840 120.300 -0.067 0.000 2.403 434 Y HA 0.684 5.233 4.550 -0.003 0.000 0.323 434 Y C 0.546 176.467 175.900 0.035 0.000 1.226 434 Y CA -0.518 57.552 58.100 -0.049 0.000 1.235 434 Y CB 2.155 40.515 38.460 -0.167 0.000 1.248 434 Y HN 0.322 nan 8.280 nan 0.000 0.489 435 V N 3.658 123.730 119.914 0.264 0.000 2.841 435 V HA 0.427 4.546 4.120 -0.002 0.000 0.310 435 V C -1.424 174.740 176.094 0.118 0.000 1.090 435 V CA -1.109 61.300 62.300 0.182 0.000 0.930 435 V CB 1.502 33.326 31.823 0.003 0.000 1.014 435 V HN 0.585 nan 8.190 nan 0.000 0.425 436 F N 6.301 126.132 119.950 -0.200 0.000 2.495 436 F HA 0.467 4.992 4.527 -0.002 0.000 0.365 436 F C 0.830 176.421 175.800 -0.347 0.000 1.090 436 F CA 0.726 58.336 58.000 -0.650 0.000 1.235 436 F CB 1.610 40.289 39.000 -0.535 0.000 1.119 436 F HN 0.407 nan 8.300 nan 0.000 0.562 437 V N 2.689 121.995 119.914 -1.013 0.000 3.398 437 V HA 0.755 4.873 4.120 -0.002 0.000 0.298 437 V C 0.437 176.048 176.094 -0.805 0.000 1.496 437 V CA 0.352 62.245 62.300 -0.679 0.000 1.044 437 V CB -0.328 31.332 31.823 -0.272 0.000 0.880 437 V HN 1.307 nan 8.190 nan 0.000 0.443 438 G N -0.602 107.224 108.800 -1.624 0.000 2.369 438 G HA2 0.260 4.219 3.960 -0.002 0.000 0.307 438 G HA3 0.260 4.219 3.960 -0.002 0.000 0.307 438 G C -1.752 172.842 174.900 -0.511 0.000 1.327 438 G CA -0.718 43.861 45.100 -0.869 0.000 0.963 438 G HN 0.143 nan 8.290 nan 0.000 0.590 439 Y N -0.163 120.149 120.300 0.020 0.000 2.419 439 Y HA 0.720 5.269 4.550 -0.002 0.000 0.328 439 Y C 0.441 176.410 175.900 0.116 0.000 1.162 439 Y CA -0.165 58.029 58.100 0.156 0.000 1.174 439 Y CB 2.184 40.760 38.460 0.193 0.000 1.228 439 Y HN 0.818 nan 8.280 nan 0.000 0.473 440 H N 0.382 119.569 119.070 0.194 0.000 2.744 440 H HA 0.587 5.141 4.556 -0.002 0.000 0.339 440 H C -0.560 174.816 175.328 0.079 0.000 1.004 440 H CA -0.710 55.355 56.048 0.029 0.000 1.257 440 H CB 1.160 30.892 29.762 -0.049 0.000 1.552 440 H HN 0.828 nan 8.280 nan 0.000 0.522 441 G N 2.886 111.499 108.800 -0.313 0.000 2.356 441 G HA2 0.510 4.469 3.960 -0.002 0.000 0.322 441 G HA3 0.510 4.469 3.960 -0.002 0.000 0.322 441 G C -0.813 173.889 174.900 -0.330 0.000 1.125 441 G CA -0.186 44.809 45.100 -0.175 0.000 0.885 441 G HN 0.691 nan 8.290 nan 0.000 0.467 442 T N -0.010 114.446 114.554 -0.164 0.000 2.665 442 T HA 0.586 4.934 4.350 -0.002 0.000 0.303 442 T C -0.975 173.703 174.700 -0.038 0.000 1.334 442 T CA -0.700 61.330 62.100 -0.116 0.000 1.011 442 T CB 0.529 69.295 68.868 -0.170 0.000 1.573 442 T HN 0.649 nan 8.240 nan 0.000 0.492 443 F N 1.202 121.137 119.950 -0.024 0.000 2.378 443 F HA 0.563 5.088 4.527 -0.003 0.000 0.319 443 F C 1.636 177.412 175.800 -0.041 0.000 1.155 443 F CA -1.058 56.928 58.000 -0.024 0.000 1.157 443 F CB -0.007 38.995 39.000 0.002 0.000 1.252 443 F HN 0.461 nan 8.300 nan 0.000 0.550 444 L N -0.203 121.126 121.223 0.177 0.000 2.013 444 L HA -0.199 4.139 4.340 -0.002 0.000 0.212 444 L C 2.222 179.115 176.870 0.038 0.000 1.073 444 L CA 1.737 56.627 54.840 0.083 0.000 0.753 444 L CB -0.744 41.424 42.059 0.181 0.000 0.890 444 L HN 0.699 nan 8.230 nan 0.000 0.432 445 E N 0.253 120.560 120.200 0.178 0.000 2.106 445 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 445 E C 2.246 178.799 176.600 -0.079 0.000 0.984 445 E CA 1.265 57.746 56.400 0.135 0.000 0.806 445 E CB -0.313 29.561 29.700 0.289 0.000 0.750 445 E HN 0.465 nan 8.360 nan 0.000 0.458 446 A N 0.823 123.359 122.820 -0.473 0.000 1.929 446 A HA 0.037 4.355 4.320 -0.002 0.000 0.216 446 A C 2.329 179.703 177.584 -0.351 0.000 1.176 446 A CA 1.467 53.171 52.037 -0.556 0.000 0.628 446 A CB -0.656 17.668 19.000 -1.127 0.000 0.816 446 A HN 0.274 nan 8.150 nan 0.000 0.444 447 A N -0.479 122.074 122.820 -0.445 0.000 1.902 447 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 447 A C 2.157 179.480 177.584 -0.435 0.000 1.181 447 A CA 2.148 53.800 52.037 -0.641 0.000 0.623 447 A CB -0.523 17.697 19.000 -1.300 0.000 0.818 447 A HN 0.557 nan 8.150 nan 0.000 0.443 448 Q N 0.284 120.017 119.800 -0.113 0.000 2.050 448 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 448 Q C 2.239 178.388 176.000 0.248 0.000 0.980 448 Q CA 2.518 58.527 55.803 0.343 0.000 0.840 448 Q CB -0.682 28.232 28.738 0.294 0.000 0.898 448 Q HN 0.537 nan 8.270 nan 0.000 0.424 449 S N -0.869 114.877 115.700 0.076 0.000 2.356 449 S HA -0.100 4.369 4.470 -0.002 0.000 0.223 449 S C 1.906 176.509 174.600 0.005 0.000 1.032 449 S CA 1.385 59.611 58.200 0.044 0.000 1.005 449 S CB -0.394 62.797 63.200 -0.016 0.000 0.867 449 S HN 0.497 nan 8.310 nan 0.000 0.449 450 I N 0.895 121.436 120.570 -0.049 0.000 2.202 450 I HA -0.118 4.051 4.170 -0.002 0.000 0.242 450 I C 2.319 178.382 176.117 -0.091 0.000 1.091 450 I CA 1.003 62.250 61.300 -0.087 0.000 1.368 450 I CB -0.336 37.609 38.000 -0.090 0.000 1.058 450 I HN 0.205 nan 8.210 nan 0.000 0.410 451 V N 0.224 120.090 119.914 -0.081 0.000 2.307 451 V HA -0.242 3.876 4.120 -0.002 0.000 0.245 451 V C 2.095 177.958 176.094 -0.384 0.000 1.045 451 V CA 1.964 64.137 62.300 -0.211 0.000 1.024 451 V CB -0.555 31.153 31.823 -0.190 0.000 0.651 451 V HN 0.230 nan 8.190 nan 0.000 0.449 452 F N 0.696 120.563 119.950 -0.139 0.000 2.220 452 F HA 0.217 4.742 4.527 -0.003 0.000 0.290 452 F C 2.392 177.924 175.800 -0.446 0.000 1.080 452 F CA 1.261 59.007 58.000 -0.424 0.000 1.318 452 F CB -1.013 37.578 39.000 -0.680 0.000 1.063 452 F HN 0.162 nan 8.300 nan 0.000 0.498 453 G N -0.793 107.985 108.800 -0.036 0.000 2.494 453 G HA2 0.375 4.334 3.960 -0.002 0.000 0.216 453 G HA3 0.375 4.334 3.960 -0.002 0.000 0.216 453 G C 0.595 175.510 174.900 0.025 0.000 1.140 453 G CA 0.565 45.712 45.100 0.079 0.000 0.801 453 G HN 0.688 nan 8.290 nan 0.000 0.536 454 G N -1.446 107.339 108.800 -0.025 0.000 2.650 454 G HA2 0.073 4.032 3.960 -0.002 0.000 0.686 454 G HA3 0.073 4.032 3.960 -0.002 0.000 0.686 454 G C -0.494 174.348 174.900 -0.095 0.000 1.205 454 G CA -0.570 44.506 45.100 -0.040 0.000 0.781 454 G HN 0.696 nan 8.290 nan 0.000 0.648 455 V N 3.048 122.860 119.914 -0.171 0.000 2.655 455 V HA 0.473 4.592 4.120 -0.002 0.000 0.300 455 V C 0.670 176.662 176.094 -0.170 0.000 1.044 455 V CA 0.037 62.170 62.300 -0.278 0.000 1.095 455 V CB 0.934 32.399 31.823 -0.597 0.000 0.952 455 V HN 0.781 nan 8.190 nan 0.000 0.485 456 R N 2.799 123.191 120.500 -0.180 0.000 2.744 456 R HA 0.685 5.024 4.340 -0.002 0.000 0.279 456 R C -0.318 175.660 176.300 -0.537 0.000 0.977 456 R CA -0.729 55.223 56.100 -0.247 0.000 0.906 456 R CB 1.853 32.027 30.300 -0.209 0.000 1.197 456 R HN 0.757 nan 8.270 nan 0.000 0.463 457 A N 2.407 124.699 122.820 -0.880 0.000 2.498 457 A HA 0.393 4.711 4.320 -0.002 0.000 0.239 457 A C -0.117 176.888 177.584 -0.965 0.000 1.068 457 A CA 0.216 51.161 52.037 -1.820 0.000 0.766 457 A CB 0.294 18.360 19.000 -1.556 0.000 1.003 457 A HN 0.586 nan 8.150 nan 0.000 0.497 458 R N 0.800 120.835 120.500 -0.774 0.000 2.725 458 R HA 0.457 4.796 4.340 -0.002 0.000 0.277 458 R C -0.238 176.036 176.300 -0.043 0.000 0.987 458 R CA -0.380 55.580 56.100 -0.233 0.000 0.901 458 R CB 2.072 32.364 30.300 -0.013 0.000 1.207 458 R HN 0.896 nan 8.270 nan 0.000 0.463 459 S N 1.632 117.317 115.700 -0.024 0.000 2.568 459 S HA 0.120 4.589 4.470 -0.002 0.000 0.282 459 S C -0.276 174.408 174.600 0.141 0.000 1.338 459 S CA -0.445 57.793 58.200 0.065 0.000 1.045 459 S CB 0.843 64.073 63.200 0.049 0.000 0.873 459 S HN 0.515 nan 8.310 nan 0.000 0.516 460 Q N 0.559 120.463 119.800 0.173 0.000 2.331 460 Q HA 0.308 4.647 4.340 -0.002 0.000 0.272 460 Q C -1.714 174.363 176.000 0.128 0.000 1.062 460 Q CA -0.620 55.281 55.803 0.164 0.000 0.806 460 Q CB 1.981 30.849 28.738 0.218 0.000 1.312 460 Q HN 0.795 nan 8.270 nan 0.000 0.431 461 D N 3.313 123.769 120.400 0.095 0.000 2.551 461 D HA 0.358 4.996 4.640 -0.002 0.000 0.223 461 D C -1.306 175.040 176.300 0.077 0.000 1.144 461 D CA -0.178 53.872 54.000 0.082 0.000 1.025 461 D CB -0.279 40.561 40.800 0.067 0.000 1.085 461 D HN 0.366 nan 8.370 nan 0.000 0.506 462 L N -0.752 120.534 121.223 0.104 0.000 2.720 462 L HA 0.555 4.893 4.340 -0.002 0.000 0.261 462 L C -0.826 176.138 176.870 0.157 0.000 1.046 462 L CA -1.166 53.749 54.840 0.125 0.000 0.886 462 L CB 0.758 42.892 42.059 0.125 0.000 1.493 462 L HN -0.252 nan 8.230 nan 0.000 0.407 463 D N 1.169 121.688 120.400 0.199 0.000 2.533 463 D HA 0.201 4.839 4.640 -0.002 0.000 0.236 463 D C 1.224 177.597 176.300 0.121 0.000 1.137 463 D CA 0.919 55.017 54.000 0.163 0.000 0.867 463 D CB 1.800 42.729 40.800 0.215 0.000 1.170 463 D HN 0.911 nan 8.370 nan 0.000 0.474 464 A N 3.590 126.444 122.820 0.056 0.000 1.958 464 A HA -0.233 4.086 4.320 -0.002 0.000 0.221 464 A C 2.122 179.685 177.584 -0.035 0.000 1.178 464 A CA 1.550 53.610 52.037 0.038 0.000 0.642 464 A CB -0.797 18.214 19.000 0.018 0.000 0.816 464 A HN 0.783 nan 8.150 nan 0.000 0.453 465 I N -5.435 115.017 120.570 -0.197 0.000 2.756 465 I HA -0.097 4.071 4.170 -0.002 0.000 0.262 465 I C 1.545 177.373 176.117 -0.483 0.000 1.225 465 I CA 0.906 61.947 61.300 -0.431 0.000 1.472 465 I CB -0.336 37.230 38.000 -0.724 0.000 1.094 465 I HN 0.444 nan 8.210 nan 0.000 0.454 466 W N 1.837 123.159 121.300 0.038 0.000 2.966 466 W HA 0.380 5.039 4.660 -0.002 0.000 0.406 466 W C 0.615 177.185 176.519 0.084 0.000 1.027 466 W CA -0.931 56.439 57.345 0.041 0.000 1.930 466 W CB 0.259 29.773 29.460 0.090 0.000 1.144 466 W HN -0.180 nan 8.180 nan 0.000 0.626 467 R N 0.986 121.627 120.500 0.235 0.000 2.490 467 R HA 0.609 4.947 4.340 -0.002 0.000 0.280 467 R C 0.531 176.799 176.300 -0.055 0.000 1.077 467 R CA 0.496 56.737 56.100 0.235 0.000 1.065 467 R CB 0.775 31.261 30.300 0.310 0.000 1.003 467 R HN 0.108 nan 8.270 nan 0.000 0.470 468 G N 1.361 109.952 108.800 -0.347 0.000 2.343 468 G HA2 0.089 4.048 3.960 -0.002 0.000 0.289 468 G HA3 0.089 4.048 3.960 -0.002 0.000 0.289 468 G C -2.045 172.179 174.900 -1.126 0.000 1.295 468 G CA -0.943 43.416 45.100 -1.235 0.000 0.869 468 G HN 0.360 nan 8.290 nan 0.000 0.522 469 F N 1.446 120.640 119.950 -1.259 0.000 2.404 469 F HA 0.710 5.235 4.527 -0.002 0.000 0.358 469 F C -0.390 175.189 175.800 -0.368 0.000 1.120 469 F CA -1.110 56.481 58.000 -0.683 0.000 1.144 469 F CB 0.473 39.156 39.000 -0.529 0.000 1.133 469 F HN 0.358 nan 8.300 nan 0.000 0.495 470 Y N 7.651 127.591 120.300 -0.600 0.000 2.350 470 Y HA 0.452 5.001 4.550 -0.003 0.000 0.340 470 Y C 0.490 176.118 175.900 -0.453 0.000 1.006 470 Y CA -0.477 57.351 58.100 -0.454 0.000 1.166 470 Y CB 0.715 38.945 38.460 -0.383 0.000 1.168 470 Y HN 0.526 nan 8.280 nan 0.000 0.502 471 I N 0.160 120.600 120.570 -0.216 0.000 3.239 471 I HA 1.053 5.222 4.170 -0.002 0.000 0.314 471 I C -1.364 174.731 176.117 -0.036 0.000 1.126 471 I CA -1.375 59.861 61.300 -0.107 0.000 0.973 471 I CB 2.493 40.435 38.000 -0.096 0.000 1.252 471 I HN 0.491 nan 8.210 nan 0.000 0.463 472 A N 1.109 123.955 122.820 0.043 0.000 2.459 472 A HA 0.639 4.958 4.320 -0.002 0.000 0.296 472 A C 0.382 178.055 177.584 0.148 0.000 1.039 472 A CA -0.097 51.991 52.037 0.084 0.000 0.698 472 A CB 1.236 20.303 19.000 0.112 0.000 1.261 472 A HN 1.109 nan 8.150 nan 0.000 0.405 473 G N 0.547 109.418 108.800 0.118 0.000 2.432 473 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.219 473 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.219 473 G C 0.408 175.481 174.900 0.289 0.000 1.135 473 G CA 1.220 46.415 45.100 0.158 0.000 0.767 473 G HN 0.745 nan 8.290 nan 0.000 0.550 474 D N 0.543 121.059 120.400 0.192 0.000 2.325 474 D HA 0.197 4.835 4.640 -0.002 0.000 0.251 474 D C -0.851 175.491 176.300 0.071 0.000 1.196 474 D CA -2.509 51.569 54.000 0.131 0.000 0.866 474 D CB 1.824 42.667 40.800 0.071 0.000 1.101 474 D HN 0.049 nan 8.370 nan 0.000 0.476 475 P HA -0.157 nan 4.420 nan 0.000 0.219 475 P C 0.972 178.176 177.300 -0.160 0.000 1.146 475 P CA 0.829 63.631 63.100 -0.497 0.000 0.808 475 P CB 0.211 31.316 31.700 -0.991 0.000 0.779 476 A N -0.344 122.413 122.820 -0.105 0.000 1.969 476 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 476 A C 2.179 179.783 177.584 0.032 0.000 1.169 476 A CA 1.211 53.209 52.037 -0.065 0.000 0.635 476 A CB -1.424 17.524 19.000 -0.088 0.000 0.810 476 A HN 0.189 nan 8.150 nan 0.000 0.445 477 L N -0.574 120.683 121.223 0.058 0.000 2.095 477 L HA 0.127 4.466 4.340 -0.002 0.000 0.204 477 L C 2.602 179.587 176.870 0.192 0.000 1.080 477 L CA 1.958 56.862 54.840 0.108 0.000 0.759 477 L CB -0.736 41.392 42.059 0.115 0.000 0.914 477 L HN 0.287 nan 8.230 nan 0.000 0.439 478 A N -1.509 121.423 122.820 0.185 0.000 1.969 478 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 478 A C 2.275 179.979 177.584 0.200 0.000 1.169 478 A CA 1.550 53.720 52.037 0.221 0.000 0.635 478 A CB -1.176 17.938 19.000 0.189 0.000 0.810 478 A HN 0.622 nan 8.150 nan 0.000 0.445 479 Y N 0.909 121.214 120.300 0.009 0.000 2.256 479 Y HA -0.136 4.413 4.550 -0.002 0.000 0.288 479 Y C 2.354 178.222 175.900 -0.053 0.000 1.155 479 Y CA 1.294 59.379 58.100 -0.024 0.000 1.203 479 Y CB -0.483 37.944 38.460 -0.055 0.000 0.980 479 Y HN 0.280 nan 8.280 nan 0.000 0.530 480 G N -1.519 107.300 108.800 0.031 0.000 2.470 480 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.220 480 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.220 480 G C 0.899 175.548 174.900 -0.418 0.000 1.121 480 G CA 0.923 45.892 45.100 -0.218 0.000 0.766 480 G HN 0.540 nan 8.290 nan 0.000 0.553 481 Y N 0.166 120.413 120.300 -0.089 0.000 2.457 481 Y HA 0.485 5.034 4.550 -0.002 0.000 0.263 481 Y C 2.006 177.829 175.900 -0.128 0.000 1.164 481 Y CA -0.336 57.698 58.100 -0.110 0.000 1.274 481 Y CB 0.410 38.777 38.460 -0.155 0.000 1.097 481 Y HN 0.174 nan 8.280 nan 0.000 0.523 482 A N 1.760 124.527 122.820 -0.088 0.000 3.118 482 A HA 0.413 4.731 4.320 -0.002 0.000 0.256 482 A C 0.098 177.605 177.584 -0.129 0.000 1.667 482 A CA -0.107 51.853 52.037 -0.130 0.000 1.338 482 A CB -1.114 17.750 19.000 -0.225 0.000 1.127 482 A HN 0.528 nan 8.150 nan 0.000 0.634 483 Q N -1.016 118.770 119.800 -0.024 0.000 2.804 483 Q HA 0.323 4.661 4.340 -0.002 0.000 0.302 483 Q C -1.916 174.118 176.000 0.056 0.000 0.885 483 Q CA -1.157 54.642 55.803 -0.006 0.000 0.759 483 Q CB 0.359 29.056 28.738 -0.069 0.000 1.465 483 Q HN 0.121 nan 8.270 nan 0.000 0.432 484 D N 1.294 121.706 120.400 0.020 0.000 2.399 484 D HA -0.007 4.632 4.640 -0.002 0.000 0.241 484 D C 0.401 176.667 176.300 -0.056 0.000 1.133 484 D CA 0.314 54.285 54.000 -0.047 0.000 0.890 484 D CB 1.064 41.828 40.800 -0.060 0.000 1.201 484 D HN 0.637 nan 8.370 nan 0.000 0.432 485 Q N 0.108 119.851 119.800 -0.096 0.000 2.319 485 Q HA 0.126 4.464 4.340 -0.002 0.000 0.209 485 Q C -0.282 175.679 176.000 -0.064 0.000 0.884 485 Q CA 0.256 56.024 55.803 -0.058 0.000 0.938 485 Q CB 0.820 29.536 28.738 -0.036 0.000 1.098 485 Q HN 0.203 nan 8.270 nan 0.000 0.517 486 E N 1.220 121.367 120.200 -0.088 0.000 2.343 486 E HA 0.408 4.756 4.350 -0.002 0.000 0.278 486 E C -2.809 173.752 176.600 -0.064 0.000 0.910 486 E CA -2.317 54.042 56.400 -0.068 0.000 0.757 486 E CB 2.023 31.681 29.700 -0.071 0.000 1.218 486 E HN -0.042 nan 8.360 nan 0.000 0.435 487 P HA -0.016 nan 4.420 nan 0.000 0.268 487 P C -0.130 177.153 177.300 -0.029 0.000 1.208 487 P CA 0.037 63.120 63.100 -0.029 0.000 0.777 487 P CB 0.653 32.342 31.700 -0.017 0.000 0.875 488 D N 1.114 121.503 120.400 -0.019 0.000 2.478 488 D HA 0.106 4.745 4.640 -0.002 0.000 0.274 488 D C 1.082 177.381 176.300 -0.002 0.000 1.234 488 D CA -0.393 53.600 54.000 -0.012 0.000 1.069 488 D CB 0.166 40.966 40.800 0.000 0.000 1.113 488 D HN 0.252 nan 8.370 nan 0.000 0.571 489 A N -0.220 122.604 122.820 0.006 0.000 1.978 489 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 489 A C 2.114 179.704 177.584 0.010 0.000 1.170 489 A CA 1.283 53.326 52.037 0.010 0.000 0.636 489 A CB -0.606 18.404 19.000 0.017 0.000 0.810 489 A HN 0.552 nan 8.150 nan 0.000 0.448 490 R N -1.036 119.471 120.500 0.011 0.000 2.391 490 R HA 0.273 4.611 4.340 -0.002 0.000 0.249 490 R C 0.925 177.230 176.300 0.008 0.000 0.957 490 R CA 0.457 56.564 56.100 0.012 0.000 1.093 490 R CB -0.227 30.083 30.300 0.016 0.000 1.156 490 R HN 0.594 nan 8.270 nan 0.000 0.526 491 G N 2.490 111.292 108.800 0.004 0.000 2.338 491 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.296 491 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.296 491 G C -0.416 174.485 174.900 0.002 0.000 1.040 491 G CA 0.598 45.699 45.100 0.001 0.000 1.004 491 G HN 0.490 nan 8.290 nan 0.000 0.509 492 R N -0.609 119.892 120.500 0.002 0.000 2.538 492 R HA 0.660 4.999 4.340 -0.002 0.000 0.292 492 R C -0.372 175.928 176.300 -0.001 0.000 1.008 492 R CA -1.454 54.648 56.100 0.003 0.000 0.896 492 R CB 1.486 31.793 30.300 0.010 0.000 1.187 492 R HN 0.104 nan 8.270 nan 0.000 0.440 493 I N 4.346 124.914 120.570 -0.004 0.000 2.347 493 I HA 0.190 4.359 4.170 -0.002 0.000 0.294 493 I C 0.381 176.497 176.117 -0.000 0.000 1.090 493 I CA -0.412 60.883 61.300 -0.010 0.000 1.314 493 I CB 0.481 38.472 38.000 -0.016 0.000 1.423 493 I HN 0.449 nan 8.210 nan 0.000 0.503 494 R N 5.423 125.928 120.500 0.007 0.000 2.539 494 R HA 0.188 4.526 4.340 -0.002 0.000 0.275 494 R C 0.127 176.438 176.300 0.019 0.000 1.077 494 R CA -0.680 55.434 56.100 0.023 0.000 1.097 494 R CB 0.421 30.747 30.300 0.043 0.000 1.018 494 R HN 0.599 nan 8.270 nan 0.000 0.483 495 N N 0.668 119.380 118.700 0.019 0.000 2.467 495 N HA 0.113 4.852 4.740 -0.002 0.000 0.262 495 N C 0.058 175.581 175.510 0.022 0.000 1.234 495 N CA -0.302 52.745 53.050 -0.005 0.000 0.952 495 N CB 0.970 39.454 38.487 -0.005 0.000 1.158 495 N HN 0.611 nan 8.380 nan 0.000 0.463 496 G N -0.730 108.064 108.800 -0.010 0.000 3.134 496 G HA2 0.672 4.630 3.960 -0.002 0.000 0.158 496 G HA3 0.672 4.630 3.960 -0.002 0.000 0.158 496 G C -1.264 173.642 174.900 0.009 0.000 1.334 496 G CA -0.190 44.924 45.100 0.023 0.000 1.001 496 G HN 0.871 nan 8.290 nan 0.000 0.600 497 A N -1.224 121.579 122.820 -0.028 0.000 2.515 497 A HA 0.702 5.020 4.320 -0.002 0.000 0.298 497 A C -1.342 176.244 177.584 0.003 0.000 1.059 497 A CA -0.479 51.563 52.037 0.008 0.000 0.698 497 A CB 1.419 20.407 19.000 -0.019 0.000 1.289 497 A HN 0.538 nan 8.150 nan 0.000 0.404 498 L N 2.237 123.517 121.223 0.094 0.000 2.282 498 L HA 0.574 4.912 4.340 -0.002 0.000 0.288 498 L C -1.013 175.997 176.870 0.234 0.000 1.033 498 L CA -0.477 54.465 54.840 0.170 0.000 0.807 498 L CB 1.158 43.350 42.059 0.223 0.000 1.209 498 L HN 0.660 nan 8.230 nan 0.000 0.423 499 L N 4.060 125.445 121.223 0.271 0.000 2.341 499 L HA 0.590 4.929 4.340 -0.002 0.000 0.267 499 L C -0.411 176.647 176.870 0.313 0.000 1.009 499 L CA -0.904 54.085 54.840 0.248 0.000 0.819 499 L CB 2.146 44.310 42.059 0.175 0.000 1.323 499 L HN 0.528 nan 8.230 nan 0.000 0.425 500 R N 0.988 121.641 120.500 0.256 0.000 2.294 500 R HA 0.599 4.938 4.340 -0.002 0.000 0.319 500 R C -1.202 175.262 176.300 0.274 0.000 0.984 500 R CA -0.673 55.582 56.100 0.258 0.000 0.861 500 R CB 2.048 32.552 30.300 0.340 0.000 1.104 500 R HN 0.274 nan 8.270 nan 0.000 0.451 501 V N 4.487 124.449 119.914 0.079 0.000 2.417 501 V HA 0.375 4.493 4.120 -0.002 0.000 0.291 501 V C -0.902 175.101 176.094 -0.152 0.000 1.024 501 V CA -0.715 61.613 62.300 0.047 0.000 0.861 501 V CB 0.880 32.730 31.823 0.046 0.000 0.985 501 V HN 0.591 nan 8.190 nan 0.000 0.436 502 Y N 3.175 123.487 120.300 0.021 0.000 2.524 502 Y HA 0.791 5.340 4.550 -0.003 0.000 0.344 502 Y C 0.149 176.108 175.900 0.098 0.000 1.012 502 Y CA -0.922 57.207 58.100 0.047 0.000 1.068 502 Y CB 2.305 40.762 38.460 -0.004 0.000 1.249 502 Y HN 0.539 nan 8.280 nan 0.000 0.468 503 V N -0.969 119.106 119.914 0.269 0.000 3.130 503 V HA 0.756 4.875 4.120 -0.002 0.000 0.310 503 V C -3.122 173.006 176.094 0.056 0.000 1.158 503 V CA -3.396 59.025 62.300 0.202 0.000 1.029 503 V CB 2.111 34.010 31.823 0.127 0.000 1.057 503 V HN 0.448 nan 8.190 nan 0.000 0.436 504 P HA 0.349 nan 4.420 nan 0.000 0.271 504 P C 0.475 177.648 177.300 -0.213 0.000 1.216 504 P CA -0.084 62.740 63.100 -0.459 0.000 0.776 504 P CB 0.501 31.965 31.700 -0.393 0.000 0.881 505 R N 1.465 121.847 120.500 -0.195 0.000 2.127 505 R HA -0.117 4.221 4.340 -0.002 0.000 0.238 505 R C 1.966 178.205 176.300 -0.102 0.000 1.134 505 R CA 1.940 57.964 56.100 -0.127 0.000 0.975 505 R CB -0.754 29.488 30.300 -0.097 0.000 0.865 505 R HN 0.597 nan 8.270 nan 0.000 0.447 506 S N 0.441 116.080 115.700 -0.103 0.000 2.469 506 S HA -0.128 4.341 4.470 -0.002 0.000 0.238 506 S C 1.888 176.469 174.600 -0.032 0.000 0.998 506 S CA 1.325 59.486 58.200 -0.064 0.000 0.957 506 S CB -0.161 62.999 63.200 -0.066 0.000 0.764 506 S HN 0.370 nan 8.310 nan 0.000 0.514 507 S N 1.131 116.817 115.700 -0.022 0.000 2.558 507 S HA 0.260 4.728 4.470 -0.002 0.000 0.217 507 S C 1.613 176.301 174.600 0.147 0.000 0.975 507 S CA -0.159 58.081 58.200 0.067 0.000 0.912 507 S CB -0.688 62.581 63.200 0.115 0.000 0.776 507 S HN 0.498 nan 8.310 nan 0.000 0.526 508 L N 1.216 122.444 121.223 0.007 0.000 2.079 508 L HA -0.005 4.333 4.340 -0.002 0.000 0.210 508 L C -0.774 176.126 176.870 0.051 0.000 1.081 508 L CA 1.162 55.976 54.840 -0.043 0.000 0.752 508 L CB -1.695 40.280 42.059 -0.140 0.000 0.896 508 L HN 0.280 nan 8.230 nan 0.000 0.433 509 P HA -0.121 nan 4.420 nan 0.000 0.225 509 P C 1.238 178.472 177.300 -0.110 0.000 1.148 509 P CA 1.327 64.402 63.100 -0.041 0.000 0.779 509 P CB -0.094 31.602 31.700 -0.008 0.000 0.780 510 G N -2.330 106.472 108.800 0.004 0.000 3.141 510 G HA2 0.035 3.994 3.960 -0.002 0.000 0.218 510 G HA3 0.035 3.994 3.960 -0.002 0.000 0.218 510 G C -0.151 174.631 174.900 -0.197 0.000 1.170 510 G CA -0.093 44.992 45.100 -0.025 0.000 0.769 510 G HN 0.125 nan 8.290 nan 0.000 0.546 511 F N 0.734 120.415 119.950 -0.448 0.000 2.405 511 F HA 0.588 5.114 4.527 -0.002 0.000 0.355 511 F C -0.255 175.152 175.800 -0.656 0.000 1.121 511 F CA -1.194 56.511 58.000 -0.492 0.000 1.112 511 F CB 0.997 39.695 39.000 -0.503 0.000 1.126 511 F HN -0.021 nan 8.300 nan 0.000 0.481 512 Y N 2.067 122.294 120.300 -0.122 0.000 2.598 512 Y HA 0.736 5.284 4.550 -0.002 0.000 0.340 512 Y C -0.170 175.696 175.900 -0.057 0.000 1.038 512 Y CA -1.315 56.759 58.100 -0.044 0.000 1.100 512 Y CB 1.897 40.320 38.460 -0.061 0.000 1.281 512 Y HN 0.459 nan 8.280 nan 0.000 0.488 513 R N -0.377 120.243 120.500 0.199 0.000 2.771 513 R HA 0.849 5.188 4.340 -0.002 0.000 0.274 513 R C -1.496 174.870 176.300 0.109 0.000 0.987 513 R CA -0.839 55.345 56.100 0.140 0.000 0.908 513 R CB 2.207 32.626 30.300 0.199 0.000 1.213 513 R HN 0.636 nan 8.270 nan 0.000 0.468 514 T N -0.534 114.060 114.554 0.066 0.000 2.896 514 T HA 0.285 4.634 4.350 -0.002 0.000 0.297 514 T C 0.090 174.808 174.700 0.029 0.000 1.108 514 T CA -0.663 61.463 62.100 0.044 0.000 1.004 514 T CB 2.033 70.918 68.868 0.027 0.000 1.159 514 T HN 0.577 nan 8.240 nan 0.000 0.499 515 S N 1.605 117.319 115.700 0.023 0.000 2.528 515 S HA 0.323 4.792 4.470 -0.002 0.000 0.219 515 S C 0.689 175.290 174.600 0.002 0.000 0.985 515 S CA -0.131 58.078 58.200 0.015 0.000 0.914 515 S CB -0.269 62.940 63.200 0.016 0.000 0.776 515 S HN 0.492 nan 8.310 nan 0.000 0.526 516 L N 2.465 123.687 121.223 -0.002 0.000 2.418 516 L HA 0.282 4.621 4.340 -0.002 0.000 0.265 516 L C 0.840 177.684 176.870 -0.044 0.000 1.143 516 L CA -0.586 54.246 54.840 -0.013 0.000 0.809 516 L CB 0.606 42.665 42.059 -0.000 0.000 1.124 516 L HN 0.126 nan 8.230 nan 0.000 0.456 517 T N -0.962 113.560 114.554 -0.054 0.000 2.909 517 T HA 0.313 4.662 4.350 -0.002 0.000 0.289 517 T C 1.237 175.845 174.700 -0.153 0.000 1.005 517 T CA -0.834 61.208 62.100 -0.096 0.000 1.084 517 T CB 1.026 69.852 68.868 -0.071 0.000 0.975 517 T HN 0.458 nan 8.240 nan 0.000 0.509 518 L N 1.460 122.504 121.223 -0.298 0.000 2.353 518 L HA -0.022 4.317 4.340 -0.002 0.000 0.220 518 L C 2.894 179.568 176.870 -0.327 0.000 1.133 518 L CA 1.193 55.699 54.840 -0.557 0.000 0.798 518 L CB -0.876 40.515 42.059 -1.114 0.000 0.922 518 L HN 0.931 nan 8.230 nan 0.000 0.445 519 A N 0.338 123.051 122.820 -0.178 0.000 2.016 519 A HA 0.215 4.533 4.320 -0.002 0.000 0.217 519 A C 1.514 179.101 177.584 0.005 0.000 1.162 519 A CA 0.587 52.588 52.037 -0.060 0.000 0.662 519 A CB -0.337 18.633 19.000 -0.050 0.000 0.812 519 A HN 0.299 nan 8.150 nan 0.000 0.450 520 A N 0.512 123.328 122.820 -0.008 0.000 2.565 520 A HA 0.346 4.665 4.320 -0.002 0.000 0.237 520 A C -1.051 176.569 177.584 0.061 0.000 1.053 520 A CA -0.387 51.663 52.037 0.020 0.000 0.755 520 A CB -0.135 18.871 19.000 0.010 0.000 0.980 520 A HN 0.221 nan 8.150 nan 0.000 0.506 521 P HA -0.119 nan 4.420 nan 0.000 0.220 521 P C 0.736 178.076 177.300 0.067 0.000 1.148 521 P CA 1.459 64.597 63.100 0.064 0.000 0.803 521 P CB 0.193 31.918 31.700 0.041 0.000 0.782 522 E N -0.835 119.399 120.200 0.056 0.000 2.442 522 E HA 0.057 4.405 4.350 -0.002 0.000 0.195 522 E C 1.952 178.597 176.600 0.075 0.000 1.030 522 E CA 0.346 56.775 56.400 0.049 0.000 0.869 522 E CB -0.328 29.391 29.700 0.031 0.000 0.857 522 E HN 0.142 nan 8.360 nan 0.000 0.505 523 A N 2.188 125.078 122.820 0.117 0.000 1.849 523 A HA -0.261 4.057 4.320 -0.002 0.000 0.217 523 A C 2.480 180.236 177.584 0.287 0.000 1.202 523 A CA 2.095 54.249 52.037 0.195 0.000 0.629 523 A CB -1.026 18.100 19.000 0.210 0.000 0.834 523 A HN 0.319 nan 8.150 nan 0.000 0.447 524 A N -0.827 122.178 122.820 0.308 0.000 1.869 524 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 524 A C 2.531 180.098 177.584 -0.028 0.000 1.203 524 A CA 2.565 54.635 52.037 0.055 0.000 0.638 524 A CB -1.651 17.318 19.000 -0.051 0.000 0.831 524 A HN 1.007 nan 8.150 nan 0.000 0.450 525 G N -0.914 107.881 108.800 -0.007 0.000 2.422 525 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 525 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 525 G C 1.461 176.338 174.900 -0.038 0.000 1.146 525 G CA 1.449 46.528 45.100 -0.035 0.000 0.769 525 G HN 0.605 nan 8.290 nan 0.000 0.547 526 E N 0.334 120.532 120.200 -0.003 0.000 2.072 526 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 526 E C 2.567 179.140 176.600 -0.045 0.000 0.985 526 E CA 0.893 57.285 56.400 -0.014 0.000 0.801 526 E CB -0.392 29.317 29.700 0.014 0.000 0.750 526 E HN 0.185 nan 8.360 nan 0.000 0.452 527 V N 1.232 121.140 119.914 -0.010 0.000 2.427 527 V HA -0.204 3.914 4.120 -0.002 0.000 0.248 527 V C 2.074 178.050 176.094 -0.197 0.000 1.051 527 V CA 2.124 64.391 62.300 -0.056 0.000 1.048 527 V CB -0.532 31.346 31.823 0.092 0.000 0.666 527 V HN 0.310 nan 8.190 nan 0.000 0.456 528 E N -0.033 120.052 120.200 -0.192 0.000 2.106 528 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 528 E C 2.399 178.853 176.600 -0.243 0.000 0.984 528 E CA 0.992 57.238 56.400 -0.257 0.000 0.806 528 E CB -0.181 29.402 29.700 -0.196 0.000 0.750 528 E HN 0.473 nan 8.360 nan 0.000 0.458 529 R N 1.028 121.423 120.500 -0.175 0.000 2.073 529 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 529 R C 2.360 178.526 176.300 -0.222 0.000 1.134 529 R CA 1.013 57.021 56.100 -0.153 0.000 0.952 529 R CB -0.166 30.076 30.300 -0.097 0.000 0.850 529 R HN 0.138 nan 8.270 nan 0.000 0.433 530 L N 0.979 122.031 121.223 -0.286 0.000 2.017 530 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 530 L C 2.494 178.825 176.870 -0.900 0.000 1.073 530 L CA 1.428 55.978 54.840 -0.484 0.000 0.745 530 L CB -0.452 41.352 42.059 -0.424 0.000 0.894 530 L HN 0.384 nan 8.230 nan 0.000 0.432 531 I N -3.128 116.973 120.570 -0.782 0.000 2.928 531 I HA 0.185 4.354 4.170 -0.002 0.000 0.266 531 I C 1.397 177.262 176.117 -0.420 0.000 1.234 531 I CA 0.813 61.671 61.300 -0.736 0.000 1.483 531 I CB -0.483 37.140 38.000 -0.628 0.000 1.097 531 I HN 0.336 nan 8.210 nan 0.000 0.455 532 G N 2.344 110.937 108.800 -0.345 0.000 2.137 532 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.237 532 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.237 532 G C 0.058 174.932 174.900 -0.043 0.000 1.002 532 G CA 0.626 45.635 45.100 -0.151 0.000 0.702 532 G HN 1.109 nan 8.290 nan 0.000 0.515 533 H N -3.649 115.358 119.070 -0.104 0.000 2.987 533 H HA 0.684 5.239 4.556 -0.002 0.000 0.316 533 H C -3.379 171.889 175.328 -0.100 0.000 1.380 533 H CA -1.653 54.344 56.048 -0.084 0.000 1.160 533 H CB 0.076 29.797 29.762 -0.068 0.000 1.865 533 H HN 0.094 nan 8.280 nan 0.000 0.521 534 P HA 0.131 nan 4.420 nan 0.000 0.271 534 P C -0.060 177.279 177.300 0.065 0.000 1.218 534 P CA -0.372 62.738 63.100 0.017 0.000 0.780 534 P CB 0.684 32.391 31.700 0.011 0.000 0.901 535 L N 4.037 125.192 121.223 -0.113 0.000 2.472 535 L HA 0.259 4.598 4.340 -0.002 0.000 0.260 535 L C -1.406 175.418 176.870 -0.076 0.000 1.209 535 L CA -1.525 53.227 54.840 -0.148 0.000 0.817 535 L CB -0.207 41.628 42.059 -0.373 0.000 1.106 535 L HN 0.353 nan 8.230 nan 0.000 0.479 536 P HA 0.120 nan 4.420 nan 0.000 0.275 536 P C -0.758 176.567 177.300 0.042 0.000 1.266 536 P CA -0.531 62.537 63.100 -0.053 0.000 0.793 536 P CB 0.603 32.300 31.700 -0.005 0.000 1.074 537 L N 0.490 121.712 121.223 -0.001 0.000 2.483 537 L HA 0.096 4.434 4.340 -0.002 0.000 0.276 537 L C 1.907 178.805 176.870 0.045 0.000 1.213 537 L CA 0.313 55.172 54.840 0.031 0.000 0.843 537 L CB -0.165 41.840 42.059 -0.089 0.000 1.107 537 L HN 0.462 nan 8.230 nan 0.000 0.487 538 R N 2.049 122.589 120.500 0.066 0.000 2.091 538 R HA 0.416 4.755 4.340 -0.002 0.000 0.121 538 R C -0.097 176.193 176.300 -0.017 0.000 1.812 538 R CA -0.729 55.367 56.100 -0.006 0.000 1.565 538 R CB -0.099 30.126 30.300 -0.125 0.000 1.305 538 R HN 0.370 nan 8.270 nan 0.000 0.467 539 L N 2.986 124.199 121.223 -0.015 0.000 2.796 539 L HA 0.212 4.550 4.340 -0.002 0.000 0.235 539 L C -1.230 175.621 176.870 -0.032 0.000 1.344 539 L CA -0.312 54.512 54.840 -0.027 0.000 1.245 539 L CB -0.823 41.230 42.059 -0.010 0.000 1.556 539 L HN 0.525 nan 8.230 nan 0.000 0.423 540 D N -0.600 119.749 120.400 -0.085 0.000 2.665 540 D HA 0.801 5.440 4.640 -0.002 0.000 0.287 540 D C -0.954 175.140 176.300 -0.344 0.000 1.266 540 D CA -0.664 53.251 54.000 -0.143 0.000 0.830 540 D CB 1.600 42.445 40.800 0.076 0.000 1.356 540 D HN 0.005 nan 8.370 nan 0.000 0.437 541 A N -0.667 121.871 122.820 -0.471 0.000 2.606 541 A HA 0.736 5.054 4.320 -0.002 0.000 0.293 541 A C -1.868 175.504 177.584 -0.353 0.000 1.082 541 A CA -0.727 50.953 52.037 -0.594 0.000 0.685 541 A CB 1.412 19.660 19.000 -1.253 0.000 1.284 541 A HN 0.641 nan 8.150 nan 0.000 0.408 542 I N 0.186 120.583 120.570 -0.289 0.000 2.608 542 I HA 0.723 4.891 4.170 -0.002 0.000 0.295 542 I C -0.545 175.457 176.117 -0.192 0.000 1.049 542 I CA 0.277 61.482 61.300 -0.158 0.000 1.063 542 I CB 2.464 40.433 38.000 -0.053 0.000 1.248 542 I HN 0.606 nan 8.210 nan 0.000 0.424 543 T N 5.173 119.652 114.554 -0.125 0.000 2.861 543 T HA 0.907 5.256 4.350 -0.002 0.000 0.287 543 T C -0.424 174.269 174.700 -0.013 0.000 1.003 543 T CA -0.578 61.483 62.100 -0.066 0.000 0.977 543 T CB 1.559 70.440 68.868 0.022 0.000 0.996 543 T HN 0.956 nan 8.240 nan 0.000 0.448 544 G N 2.592 111.376 108.800 -0.026 0.000 2.523 544 G HA2 0.603 4.562 3.960 -0.002 0.000 0.291 544 G HA3 0.603 4.562 3.960 -0.002 0.000 0.291 544 G C -3.441 171.442 174.900 -0.029 0.000 1.450 544 G CA -1.103 43.984 45.100 -0.021 0.000 0.790 544 G HN 0.432 nan 8.290 nan 0.000 0.496 545 P HA 0.145 nan 4.420 nan 0.000 0.265 545 P C 0.655 177.931 177.300 -0.040 0.000 1.193 545 P CA 0.022 63.110 63.100 -0.019 0.000 0.765 545 P CB 0.717 32.407 31.700 -0.016 0.000 0.823 546 E N 2.881 123.067 120.200 -0.022 0.000 2.418 546 E HA -0.091 4.258 4.350 -0.002 0.000 0.197 546 E C 0.083 176.662 176.600 -0.036 0.000 1.026 546 E CA 0.355 56.739 56.400 -0.027 0.000 0.862 546 E CB -0.121 29.587 29.700 0.013 0.000 0.799 546 E HN 0.622 nan 8.360 nan 0.000 0.518 547 E N -0.160 120.023 120.200 -0.029 0.000 2.392 547 E HA 0.152 4.501 4.350 -0.002 0.000 0.281 547 E C -1.370 175.218 176.600 -0.020 0.000 1.088 547 E CA -0.982 55.401 56.400 -0.027 0.000 0.850 547 E CB 0.316 30.005 29.700 -0.017 0.000 1.267 547 E HN -0.001 nan 8.360 nan 0.000 0.438 548 E N 0.371 120.560 120.200 -0.018 0.000 2.652 548 E HA 0.134 4.482 4.350 -0.002 0.000 0.255 548 E C 0.684 177.280 176.600 -0.008 0.000 0.952 548 E CA 1.637 58.030 56.400 -0.012 0.000 0.947 548 E CB 0.072 29.767 29.700 -0.009 0.000 0.912 548 E HN 0.835 nan 8.360 nan 0.000 0.489 549 G N 2.877 111.674 108.800 -0.005 0.000 2.273 549 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.280 549 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.280 549 G C 0.346 175.245 174.900 -0.001 0.000 1.047 549 G CA 0.127 45.226 45.100 -0.002 0.000 0.869 549 G HN 0.759 nan 8.290 nan 0.000 0.502 550 G N -1.398 107.401 108.800 -0.001 0.000 2.644 550 G HA2 0.714 4.672 3.960 -0.002 0.000 0.307 550 G HA3 0.714 4.672 3.960 -0.002 0.000 0.307 550 G C 0.154 175.060 174.900 0.009 0.000 1.250 550 G CA -1.117 43.985 45.100 0.002 0.000 0.996 550 G HN 0.487 nan 8.290 nan 0.000 0.489 551 R N -0.930 119.579 120.500 0.015 0.000 2.738 551 R HA 0.269 4.608 4.340 -0.002 0.000 0.268 551 R C 0.032 176.348 176.300 0.028 0.000 1.062 551 R CA -0.284 55.831 56.100 0.025 0.000 1.158 551 R CB 0.520 30.839 30.300 0.032 0.000 1.046 551 R HN 0.282 nan 8.270 nan 0.000 0.493 552 L N 1.101 122.346 121.223 0.037 0.000 2.417 552 L HA 0.260 4.598 4.340 -0.002 0.000 0.268 552 L C 0.415 177.307 176.870 0.035 0.000 1.158 552 L CA 0.085 54.947 54.840 0.036 0.000 0.819 552 L CB 0.578 42.670 42.059 0.055 0.000 1.112 552 L HN 0.620 nan 8.230 nan 0.000 0.458 553 E N 0.821 121.025 120.200 0.007 0.000 2.266 553 E HA 0.484 4.833 4.350 -0.002 0.000 0.268 553 E C -1.515 175.041 176.600 -0.073 0.000 0.879 553 E CA -0.564 55.829 56.400 -0.012 0.000 0.762 553 E CB 2.165 31.864 29.700 -0.001 0.000 1.199 553 E HN 0.538 nan 8.360 nan 0.000 0.422 554 T N 3.950 118.433 114.554 -0.118 0.000 2.848 554 T HA 0.490 4.838 4.350 -0.002 0.000 0.285 554 T C -0.440 174.044 174.700 -0.359 0.000 0.995 554 T CA -0.494 61.489 62.100 -0.195 0.000 0.970 554 T CB 0.567 69.367 68.868 -0.113 0.000 0.976 554 T HN 0.342 nan 8.240 nan 0.000 0.441 555 I N 3.636 123.934 120.570 -0.453 0.000 2.406 555 I HA 0.424 4.592 4.170 -0.002 0.000 0.290 555 I C -0.541 175.293 176.117 -0.472 0.000 0.999 555 I CA -0.898 60.021 61.300 -0.636 0.000 1.124 555 I CB 1.506 39.078 38.000 -0.714 0.000 1.289 555 I HN 0.323 nan 8.210 nan 0.000 0.441 556 L N 5.395 126.365 121.223 -0.421 0.000 2.295 556 L HA 0.521 4.859 4.340 -0.002 0.000 0.285 556 L C 0.899 177.547 176.870 -0.370 0.000 1.035 556 L CA -0.675 53.947 54.840 -0.363 0.000 0.806 556 L CB 1.316 43.259 42.059 -0.193 0.000 1.214 556 L HN 0.668 nan 8.230 nan 0.000 0.426 557 G N 1.190 109.814 108.800 -0.294 0.000 2.484 557 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.235 557 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.235 557 G C 0.359 175.178 174.900 -0.135 0.000 1.282 557 G CA -0.207 44.765 45.100 -0.213 0.000 0.857 557 G HN 0.863 nan 8.290 nan 0.000 0.571 558 W N 1.472 122.759 121.300 -0.022 0.000 2.325 558 W HA -0.054 4.605 4.660 -0.002 0.000 0.299 558 W C -0.231 176.252 176.519 -0.060 0.000 1.215 558 W CA 1.104 58.430 57.345 -0.032 0.000 1.244 558 W CB -0.683 28.772 29.460 -0.008 0.000 1.140 558 W HN 0.502 nan 8.180 nan 0.000 0.523 559 P HA -0.196 nan 4.420 nan 0.000 0.217 559 P C 1.670 178.965 177.300 -0.008 0.000 1.150 559 P CA 1.287 64.439 63.100 0.087 0.000 0.832 559 P CB -0.213 31.521 31.700 0.058 0.000 0.787 560 L N -0.388 120.809 121.223 -0.043 0.000 2.072 560 L HA 0.068 4.407 4.340 -0.002 0.000 0.205 560 L C 2.187 178.986 176.870 -0.118 0.000 1.079 560 L CA 1.752 56.530 54.840 -0.103 0.000 0.752 560 L CB -1.583 40.398 42.059 -0.131 0.000 0.906 560 L HN -0.141 nan 8.230 nan 0.000 0.436 561 A N -0.605 122.166 122.820 -0.082 0.000 1.940 561 A HA -0.245 4.073 4.320 -0.002 0.000 0.219 561 A C 2.147 179.629 177.584 -0.171 0.000 1.176 561 A CA 1.900 53.856 52.037 -0.136 0.000 0.631 561 A CB -0.665 18.274 19.000 -0.101 0.000 0.814 561 A HN 0.629 nan 8.150 nan 0.000 0.446 562 E N -0.536 119.611 120.200 -0.087 0.000 2.204 562 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 562 E C 1.756 178.202 176.600 -0.256 0.000 0.990 562 E CA 1.195 57.552 56.400 -0.072 0.000 0.821 562 E CB -0.124 29.639 29.700 0.104 0.000 0.750 562 E HN 0.824 nan 8.360 nan 0.000 0.477 563 R N 1.108 121.285 120.500 -0.538 0.000 2.426 563 R HA 0.085 4.423 4.340 -0.002 0.000 0.263 563 R C 0.467 176.659 176.300 -0.179 0.000 0.961 563 R CA 0.056 55.731 56.100 -0.709 0.000 1.086 563 R CB -0.260 29.386 30.300 -1.090 0.000 1.186 563 R HN -0.075 nan 8.270 nan 0.000 0.537 564 T N -1.532 112.955 114.554 -0.112 0.000 2.766 564 T HA 0.358 4.706 4.350 -0.002 0.000 0.295 564 T C 0.242 174.937 174.700 -0.009 0.000 1.024 564 T CA -0.590 61.509 62.100 -0.001 0.000 1.018 564 T CB 1.821 70.657 68.868 -0.053 0.000 1.002 564 T HN -0.056 nan 8.240 nan 0.000 0.532 565 V N 1.400 121.286 119.914 -0.047 0.000 2.487 565 V HA 0.517 4.636 4.120 -0.002 0.000 0.298 565 V C -0.450 175.609 176.094 -0.058 0.000 1.028 565 V CA -0.765 61.413 62.300 -0.203 0.000 0.860 565 V CB 1.761 33.164 31.823 -0.700 0.000 0.991 565 V HN 0.876 nan 8.190 nan 0.000 0.427 566 V N 6.758 126.641 119.914 -0.053 0.000 2.448 566 V HA 0.625 4.743 4.120 -0.002 0.000 0.295 566 V C -0.185 175.889 176.094 -0.034 0.000 1.025 566 V CA -0.451 61.864 62.300 0.026 0.000 0.859 566 V CB 1.622 33.448 31.823 0.004 0.000 0.988 566 V HN 0.815 nan 8.190 nan 0.000 0.431 567 I N 2.590 123.180 120.570 0.033 0.000 3.108 567 I HA 0.797 4.966 4.170 -0.002 0.000 0.312 567 I C -2.906 173.161 176.117 -0.084 0.000 1.095 567 I CA -3.062 58.186 61.300 -0.087 0.000 1.000 567 I CB 2.523 40.503 38.000 -0.033 0.000 1.229 567 I HN 0.322 nan 8.210 nan 0.000 0.454 568 P HA 0.142 nan 4.420 nan 0.000 0.275 568 P C -0.639 176.665 177.300 0.007 0.000 1.228 568 P CA -0.140 62.750 63.100 -0.349 0.000 0.786 568 P CB 1.049 32.146 31.700 -1.006 0.000 0.927 569 S N 1.604 117.442 115.700 0.229 0.000 2.617 569 S HA 0.455 4.923 4.470 -0.002 0.000 0.269 569 S C 1.072 175.970 174.600 0.496 0.000 1.292 569 S CA -0.161 58.294 58.200 0.424 0.000 1.010 569 S CB 0.162 63.656 63.200 0.491 0.000 0.944 569 S HN 0.409 nan 8.310 nan 0.000 0.536 570 A N 3.648 126.758 122.820 0.483 0.000 2.278 570 A HA 0.367 4.686 4.320 -0.002 0.000 0.212 570 A C 0.499 178.237 177.584 0.256 0.000 1.213 570 A CA -0.154 52.119 52.037 0.393 0.000 0.840 570 A CB -0.516 18.612 19.000 0.214 0.000 0.866 570 A HN 0.774 nan 8.150 nan 0.000 0.489 571 I N 2.887 123.604 120.570 0.245 0.000 2.322 571 I HA 0.200 4.369 4.170 -0.002 0.000 0.292 571 I C -2.002 174.241 176.117 0.211 0.000 1.060 571 I CA -1.901 59.503 61.300 0.173 0.000 1.309 571 I CB 1.267 39.335 38.000 0.113 0.000 1.415 571 I HN 0.161 nan 8.210 nan 0.000 0.492 572 P HA 0.183 nan 4.420 nan 0.000 0.279 572 P C -0.543 176.914 177.300 0.262 0.000 1.252 572 P CA -0.336 62.886 63.100 0.204 0.000 0.811 572 P CB 1.003 32.801 31.700 0.162 0.000 1.035 573 T N -1.931 112.743 114.554 0.201 0.000 2.909 573 T HA 0.236 4.585 4.350 -0.002 0.000 0.286 573 T C -0.108 174.689 174.700 0.162 0.000 1.002 573 T CA -0.679 61.516 62.100 0.159 0.000 1.074 573 T CB 0.567 69.396 68.868 -0.064 0.000 0.984 573 T HN 0.261 nan 8.240 nan 0.000 0.495 574 D N 3.291 123.815 120.400 0.206 0.000 2.380 574 D HA 0.251 4.890 4.640 -0.002 0.000 0.230 574 D C -1.035 175.318 176.300 0.088 0.000 1.154 574 D CA -2.527 51.560 54.000 0.145 0.000 0.859 574 D CB 1.442 42.340 40.800 0.163 0.000 1.045 574 D HN 0.273 nan 8.370 nan 0.000 0.495 575 P HA -0.098 nan 4.420 nan 0.000 0.225 575 P C 0.818 178.144 177.300 0.044 0.000 1.148 575 P CA 0.617 63.747 63.100 0.051 0.000 0.779 575 P CB 0.460 32.192 31.700 0.053 0.000 0.780 576 R N -0.805 119.725 120.500 0.048 0.000 2.276 576 R HA 0.152 4.491 4.340 -0.002 0.000 0.196 576 R C 0.474 176.798 176.300 0.039 0.000 0.961 576 R CA 0.267 56.391 56.100 0.039 0.000 1.024 576 R CB -0.003 30.319 30.300 0.037 0.000 0.940 576 R HN 0.147 nan 8.270 nan 0.000 0.480 577 N N 0.659 119.390 118.700 0.052 0.000 2.672 577 N HA 0.103 4.841 4.740 -0.002 0.000 0.295 577 N C -1.090 174.455 175.510 0.058 0.000 1.924 577 N CA -0.067 53.015 53.050 0.054 0.000 0.851 577 N CB 1.860 40.386 38.487 0.065 0.000 1.281 577 N HN -0.153 nan 8.380 nan 0.000 0.494 578 V N 0.118 120.050 119.914 0.030 0.000 2.529 578 V HA 0.286 4.404 4.120 -0.002 0.000 0.292 578 V C 1.512 177.606 176.094 -0.000 0.000 1.028 578 V CA 0.958 63.260 62.300 0.004 0.000 1.074 578 V CB 0.597 32.416 31.823 -0.007 0.000 0.958 578 V HN 0.774 nan 8.190 nan 0.000 0.481 579 G N 3.653 112.446 108.800 -0.012 0.000 2.194 579 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.236 579 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.236 579 G C 0.527 175.441 174.900 0.024 0.000 0.987 579 G CA -0.131 44.959 45.100 -0.015 0.000 0.635 579 G HN 1.287 nan 8.290 nan 0.000 0.520 580 G N -0.347 108.498 108.800 0.074 0.000 2.580 580 G HA2 0.505 4.463 3.960 -0.002 0.000 0.278 580 G HA3 0.505 4.463 3.960 -0.002 0.000 0.278 580 G C -0.489 174.501 174.900 0.150 0.000 1.212 580 G CA 0.037 45.189 45.100 0.087 0.000 0.939 580 G HN 0.161 nan 8.290 nan 0.000 0.513 581 D N -0.640 119.794 120.400 0.057 0.000 2.339 581 D HA 0.185 4.824 4.640 -0.002 0.000 0.245 581 D C 0.426 176.614 176.300 -0.186 0.000 1.115 581 D CA -0.363 53.633 54.000 -0.008 0.000 0.917 581 D CB 1.819 42.591 40.800 -0.047 0.000 1.192 581 D HN 0.159 nan 8.370 nan 0.000 0.428 582 L N 2.110 123.044 121.223 -0.480 0.000 2.513 582 L HA 0.040 4.379 4.340 -0.002 0.000 0.272 582 L C 0.018 176.647 176.870 -0.402 0.000 1.187 582 L CA 0.017 54.326 54.840 -0.886 0.000 0.895 582 L CB 0.153 41.668 42.059 -0.907 0.000 1.147 582 L HN 0.179 nan 8.230 nan 0.000 0.483 583 D N 7.026 127.235 120.400 -0.319 0.000 2.336 583 D HA 0.208 4.846 4.640 -0.002 0.000 0.249 583 D C -1.833 174.373 176.300 -0.156 0.000 1.213 583 D CA -2.100 51.798 54.000 -0.169 0.000 0.870 583 D CB 1.542 42.278 40.800 -0.107 0.000 1.076 583 D HN 0.400 nan 8.370 nan 0.000 0.483 584 P HA -0.159 nan 4.420 nan 0.000 0.217 584 P C 1.221 178.478 177.300 -0.071 0.000 1.148 584 P CA 1.157 64.198 63.100 -0.098 0.000 0.828 584 P CB 0.106 31.761 31.700 -0.074 0.000 0.783 585 S N -1.088 114.577 115.700 -0.058 0.000 2.515 585 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 585 S C 1.812 176.392 174.600 -0.033 0.000 0.987 585 S CA 1.086 59.263 58.200 -0.038 0.000 0.936 585 S CB -1.310 61.873 63.200 -0.029 0.000 0.766 585 S HN 0.247 nan 8.310 nan 0.000 0.528 586 S N 0.659 116.332 115.700 -0.045 0.000 2.593 586 S HA 0.315 4.784 4.470 -0.002 0.000 0.217 586 S C 0.466 175.055 174.600 -0.018 0.000 0.966 586 S CA -0.585 57.599 58.200 -0.026 0.000 0.914 586 S CB -0.717 62.465 63.200 -0.030 0.000 0.776 586 S HN 0.555 nan 8.310 nan 0.000 0.523 587 I N 3.208 123.757 120.570 -0.035 0.000 2.396 587 I HA 0.300 4.469 4.170 -0.002 0.000 0.289 587 I C -2.487 173.627 176.117 -0.004 0.000 1.056 587 I CA -2.437 58.851 61.300 -0.021 0.000 1.365 587 I CB 0.722 38.696 38.000 -0.044 0.000 1.407 587 I HN -0.024 nan 8.210 nan 0.000 0.509 588 P HA 0.027 nan 4.420 nan 0.000 0.267 588 P C 0.027 177.324 177.300 -0.004 0.000 1.205 588 P CA -0.056 63.049 63.100 0.007 0.000 0.765 588 P CB 0.585 32.294 31.700 0.016 0.000 0.828 589 D N 2.501 122.894 120.400 -0.011 0.000 2.149 589 D HA -0.162 4.477 4.640 -0.002 0.000 0.198 589 D C 1.369 177.654 176.300 -0.024 0.000 0.990 589 D CA 1.499 55.489 54.000 -0.016 0.000 0.839 589 D CB 0.026 40.817 40.800 -0.016 0.000 0.948 589 D HN 0.449 nan 8.370 nan 0.000 0.460 590 K N 0.253 120.636 120.400 -0.028 0.000 2.217 590 K HA -0.097 4.221 4.320 -0.002 0.000 0.202 590 K C 1.977 178.538 176.600 -0.065 0.000 1.051 590 K CA 0.588 56.848 56.287 -0.044 0.000 0.952 590 K CB 0.114 32.588 32.500 -0.043 0.000 0.736 590 K HN 0.172 nan 8.250 nan 0.000 0.453 591 E N 1.316 121.489 120.200 -0.045 0.000 2.072 591 E HA -0.176 4.173 4.350 -0.002 0.000 0.190 591 E C 1.903 178.461 176.600 -0.069 0.000 0.982 591 E CA 0.904 57.271 56.400 -0.056 0.000 0.803 591 E CB 0.193 29.909 29.700 0.027 0.000 0.755 591 E HN 0.220 nan 8.360 nan 0.000 0.453 592 Q N -0.121 119.663 119.800 -0.027 0.000 2.135 592 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 592 Q C 2.151 178.124 176.000 -0.046 0.000 0.981 592 Q CA 1.365 57.159 55.803 -0.014 0.000 0.856 592 Q CB -0.188 28.548 28.738 -0.004 0.000 0.902 592 Q HN 0.391 nan 8.270 nan 0.000 0.425 593 A N 1.062 123.846 122.820 -0.061 0.000 2.125 593 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 593 A C 1.738 179.258 177.584 -0.107 0.000 1.156 593 A CA 1.004 53.002 52.037 -0.065 0.000 0.671 593 A CB -0.545 18.424 19.000 -0.052 0.000 0.794 593 A HN 0.544 nan 8.150 nan 0.000 0.459 594 I N -5.297 115.149 120.570 -0.206 0.000 3.856 594 I HA 0.347 4.516 4.170 -0.002 0.000 0.330 594 I C 0.378 176.244 176.117 -0.419 0.000 1.546 594 I CA 0.142 61.222 61.300 -0.367 0.000 1.132 594 I CB 0.752 38.285 38.000 -0.778 0.000 1.157 594 I HN -0.043 nan 8.210 nan 0.000 0.440 595 S N 1.338 116.892 115.700 -0.243 0.000 2.663 595 S HA 0.536 5.005 4.470 -0.002 0.000 0.243 595 S C 1.009 175.703 174.600 0.156 0.000 1.009 595 S CA -0.235 57.856 58.200 -0.182 0.000 0.988 595 S CB 0.369 63.515 63.200 -0.090 0.000 0.896 595 S HN 0.565 nan 8.310 nan 0.000 0.502 596 A N 1.939 124.811 122.820 0.086 0.000 2.406 596 A HA 0.535 4.854 4.320 -0.002 0.000 0.243 596 A C -0.072 177.581 177.584 0.114 0.000 1.082 596 A CA 0.085 52.171 52.037 0.081 0.000 0.786 596 A CB 0.122 19.137 19.000 0.024 0.000 1.029 596 A HN 0.297 nan 8.150 nan 0.000 0.495 597 L N 1.066 122.293 121.223 0.007 0.000 2.334 597 L HA 0.518 4.856 4.340 -0.002 0.000 0.270 597 L C -1.859 174.848 176.870 -0.272 0.000 1.018 597 L CA -1.598 53.171 54.840 -0.117 0.000 0.811 597 L CB 0.166 42.132 42.059 -0.156 0.000 1.271 597 L HN 0.510 nan 8.230 nan 0.000 0.443 598 P HA 0.117 nan 4.420 nan 0.000 0.273 598 P C -0.829 176.062 177.300 -0.682 0.000 1.250 598 P CA -0.417 62.417 63.100 -0.443 0.000 0.793 598 P CB 0.442 31.921 31.700 -0.368 0.000 1.011 599 D N 0.579 120.743 120.400 -0.394 0.000 2.339 599 D HA 0.092 4.731 4.640 -0.002 0.000 0.241 599 D C -0.954 175.241 176.300 -0.175 0.000 1.183 599 D CA -0.162 53.664 54.000 -0.290 0.000 0.859 599 D CB -0.143 40.572 40.800 -0.141 0.000 1.067 599 D HN 0.077 nan 8.370 nan 0.000 0.484 600 Y N 1.341 121.611 120.300 -0.050 0.000 2.335 600 Y HA 0.498 5.047 4.550 -0.002 0.000 0.323 600 Y C 0.895 176.772 175.900 -0.040 0.000 1.224 600 Y CA -1.683 56.391 58.100 -0.044 0.000 1.241 600 Y CB 0.897 39.364 38.460 0.012 0.000 1.235 600 Y HN 0.405 nan 8.280 nan 0.000 0.492 601 A N 0.975 123.843 122.820 0.081 0.000 2.450 601 A HA 0.387 4.706 4.320 -0.002 0.000 0.255 601 A C 0.750 178.441 177.584 0.178 0.000 1.096 601 A CA 0.141 52.212 52.037 0.057 0.000 0.778 601 A CB -0.123 18.827 19.000 -0.084 0.000 1.031 601 A HN 0.853 nan 8.150 nan 0.000 0.494 602 S N 1.272 117.063 115.700 0.153 0.000 2.540 602 S HA 0.264 4.733 4.470 -0.002 0.000 0.218 602 S C 0.362 175.042 174.600 0.134 0.000 0.977 602 S CA -0.145 58.141 58.200 0.144 0.000 0.918 602 S CB -0.033 63.222 63.200 0.092 0.000 0.806 602 S HN 0.765 nan 8.310 nan 0.000 0.496 603 Q N 0.728 120.626 119.800 0.164 0.000 2.456 603 Q HA 0.535 4.873 4.340 -0.002 0.000 0.283 603 Q C -3.092 173.007 176.000 0.163 0.000 1.084 603 Q CA -2.433 53.440 55.803 0.116 0.000 0.801 603 Q CB 1.776 30.561 28.738 0.078 0.000 1.434 603 Q HN 0.106 nan 8.270 nan 0.000 0.419 604 P HA 0.050 nan 4.420 nan 0.000 0.272 604 P C -0.357 177.011 177.300 0.114 0.000 1.230 604 P CA -0.119 62.999 63.100 0.030 0.000 0.788 604 P CB 0.346 32.019 31.700 -0.045 0.000 0.949 605 G N 0.407 109.294 108.800 0.144 0.000 2.491 605 G HA2 0.415 4.373 3.960 -0.002 0.000 0.238 605 G HA3 0.415 4.373 3.960 -0.002 0.000 0.238 605 G C 0.279 175.219 174.900 0.067 0.000 1.277 605 G CA -0.223 44.952 45.100 0.125 0.000 0.851 605 G HN 0.665 nan 8.290 nan 0.000 0.573 606 K N 0.000 120.433 120.400 0.056 0.000 2.780 606 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 606 K CA 0.000 56.309 56.287 0.036 0.000 0.838 606 K CB 0.000 32.519 32.500 0.031 0.000 1.064 606 K HN 0.000 nan 8.250 nan 0.000 0.543