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 2dg0_1_B DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDXVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAXYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHXLRSTHP QFIPGTNQLI ICSNDIEXGG DATA SEQUENCE GSXLYTVNGF AKGHQSFQFQ 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.017 176.000 0.028 0.000 1.003 6 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 6 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 7 D N -1.195 119.223 120.400 0.030 0.000 2.683 7 D HA 0.506 5.146 4.640 -0.000 0.000 0.246 7 D C -1.603 174.710 176.300 0.022 0.000 1.238 7 D CA -0.536 53.481 54.000 0.028 0.000 0.759 7 D CB 1.441 42.263 40.800 0.036 0.000 1.349 7 D HN 0.409 nan 8.370 nan 0.000 0.426 8 L N 2.148 123.375 121.223 0.006 0.000 2.473 8 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 8 L C -1.773 175.079 176.870 -0.030 0.000 1.215 8 L CA -0.974 53.859 54.840 -0.010 0.000 0.823 8 L CB -0.159 41.880 42.059 -0.035 0.000 1.099 8 L HN 0.340 nan 8.230 nan 0.000 0.483 9 P HA 0.158 nan 4.420 nan 0.000 0.268 9 P C -1.106 176.111 177.300 -0.139 0.000 1.204 9 P CA 0.081 63.151 63.100 -0.051 0.000 0.768 9 P CB 0.557 32.232 31.700 -0.041 0.000 0.842 10 T N 3.325 117.754 114.554 -0.207 0.000 2.893 10 T HA 0.492 4.842 4.350 -0.000 0.000 0.291 10 T C -0.326 173.957 174.700 -0.694 0.000 1.028 10 T CA -0.604 61.200 62.100 -0.494 0.000 0.995 10 T CB 0.805 69.244 68.868 -0.714 0.000 1.051 10 T HN 0.121 nan 8.240 nan 0.000 0.470 11 L N 2.903 123.622 121.223 -0.840 0.000 2.275 11 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 11 L C -0.994 175.233 176.870 -1.072 0.000 1.046 11 L CA -0.591 53.668 54.840 -0.968 0.000 0.805 11 L CB 0.459 41.628 42.059 -1.484 0.000 1.193 11 L HN 0.546 nan 8.230 nan 0.000 0.426 12 F N 1.006 120.757 119.950 -0.331 0.000 2.556 12 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 12 F C -0.069 175.786 175.800 0.092 0.000 1.059 12 F CA -0.603 57.328 58.000 -0.115 0.000 0.953 12 F CB 1.023 40.009 39.000 -0.024 0.000 1.227 12 F HN 0.199 nan 8.300 nan 0.000 0.478 13 Y N 1.343 121.916 120.300 0.455 0.000 2.724 13 Y HA 0.252 4.802 4.550 -0.000 0.000 0.354 13 Y C 0.475 176.494 175.900 0.199 0.000 1.270 13 Y CA -0.498 57.785 58.100 0.305 0.000 1.902 13 Y CB -0.358 38.221 38.460 0.198 0.000 1.981 13 Y HN 0.452 nan 8.280 nan 0.000 0.428 14 S N -0.643 115.247 115.700 0.316 0.000 2.607 14 S HA 0.856 5.326 4.470 -0.000 0.000 0.303 14 S C 0.655 175.340 174.600 0.142 0.000 1.086 14 S CA -0.347 57.963 58.200 0.184 0.000 0.995 14 S CB 1.829 65.106 63.200 0.130 0.000 1.084 14 S HN 0.804 nan 8.310 nan 0.000 0.507 15 G N 2.447 111.300 108.800 0.088 0.000 2.614 15 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.303 15 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.303 15 G C 0.599 175.535 174.900 0.059 0.000 1.270 15 G CA 0.519 45.657 45.100 0.062 0.000 0.988 15 G HN 0.751 nan 8.290 nan 0.000 0.551 16 K N 0.547 120.976 120.400 0.049 0.000 2.442 16 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 16 K C 2.784 179.406 176.600 0.037 0.000 1.044 16 K CA 1.306 57.612 56.287 0.031 0.000 0.948 16 K CB -0.411 32.106 32.500 0.029 0.000 0.762 16 K HN 0.326 nan 8.250 nan 0.000 0.472 17 S N 1.020 116.771 115.700 0.084 0.000 2.481 17 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 17 S C 1.463 176.134 174.600 0.119 0.000 0.996 17 S CA 0.507 58.767 58.200 0.100 0.000 0.942 17 S CB -0.113 63.234 63.200 0.244 0.000 0.768 17 S HN 0.432 nan 8.310 nan 0.000 0.520 18 N N 0.801 119.571 118.700 0.117 0.000 2.280 18 N HA 0.091 4.831 4.740 -0.000 0.000 0.192 18 N C 0.201 175.692 175.510 -0.032 0.000 1.109 18 N CA -0.131 52.963 53.050 0.073 0.000 0.855 18 N CB 0.284 38.825 38.487 0.091 0.000 0.974 18 N HN 0.172 nan 8.380 nan 0.000 0.482 19 S N -0.564 115.112 115.700 -0.040 0.000 2.584 19 S HA 0.421 4.891 4.470 -0.000 0.000 0.273 19 S C 1.181 175.700 174.600 -0.135 0.000 1.311 19 S CA -0.278 57.871 58.200 -0.085 0.000 1.034 19 S CB 1.622 64.773 63.200 -0.083 0.000 0.939 19 S HN 0.288 nan 8.310 nan 0.000 0.513 20 A N 3.035 125.758 122.820 -0.161 0.000 1.929 20 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 20 A C 1.046 178.400 177.584 -0.382 0.000 1.176 20 A CA 1.435 53.358 52.037 -0.191 0.000 0.628 20 A CB -0.467 18.445 19.000 -0.145 0.000 0.816 20 A HN 1.532 nan 8.150 nan 0.000 0.444 21 V N -2.660 116.947 119.914 -0.512 0.000 2.502 21 V HA 0.329 4.449 4.120 -0.000 0.000 0.261 21 V C -2.976 172.732 176.094 -0.643 0.000 0.996 21 V CA -2.100 59.539 62.300 -1.101 0.000 1.095 21 V CB 0.392 31.765 31.823 -0.750 0.000 1.325 21 V HN 0.259 nan 8.190 nan 0.000 0.574 22 P HA 0.287 nan 4.420 nan 0.000 0.268 22 P C -0.247 177.103 177.300 0.083 0.000 1.204 22 P CA 0.344 63.399 63.100 -0.074 0.000 0.768 22 P CB 1.508 33.198 31.700 -0.018 0.000 0.842 23 I N 5.460 126.071 120.570 0.068 0.000 2.306 23 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 23 I C 0.627 176.796 176.117 0.087 0.000 1.036 23 I CA -0.288 61.078 61.300 0.109 0.000 1.221 23 I CB 0.368 38.411 38.000 0.073 0.000 1.385 23 I HN 0.345 nan 8.210 nan 0.000 0.472 24 I N 3.744 124.380 120.570 0.109 0.000 2.984 24 I HA 0.358 4.528 4.170 -0.000 0.000 0.303 24 I C -0.857 175.316 176.117 0.093 0.000 1.381 24 I CA -0.141 61.208 61.300 0.082 0.000 0.988 24 I CB 2.386 40.425 38.000 0.065 0.000 1.307 24 I HN 0.346 nan 8.210 nan 0.000 0.460 25 S N 3.274 119.017 115.700 0.072 0.000 2.651 25 S HA 0.317 4.787 4.470 -0.000 0.000 0.291 25 S C 0.691 175.334 174.600 0.071 0.000 1.141 25 S CA -0.663 57.583 58.200 0.076 0.000 1.027 25 S CB 1.759 64.992 63.200 0.054 0.000 1.043 25 S HN 0.691 nan 8.310 nan 0.000 0.530 26 E N 1.401 121.655 120.200 0.090 0.000 2.097 26 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 26 E C 1.982 178.608 176.600 0.043 0.000 1.000 26 E CA 1.638 58.082 56.400 0.074 0.000 0.804 26 E CB -0.221 29.545 29.700 0.110 0.000 0.740 26 E HN 0.716 nan 8.360 nan 0.000 0.454 27 S N 0.673 116.399 115.700 0.043 0.000 2.469 27 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 27 S C 1.455 176.070 174.600 0.025 0.000 0.998 27 S CA 1.040 59.258 58.200 0.030 0.000 0.957 27 S CB -0.048 63.169 63.200 0.028 0.000 0.764 27 S HN 0.172 nan 8.310 nan 0.000 0.514 28 E N 0.417 120.634 120.200 0.028 0.000 2.481 28 E HA 0.391 4.740 4.350 -0.000 0.000 0.198 28 E C -0.142 176.472 176.600 0.023 0.000 1.027 28 E CA -0.266 56.149 56.400 0.025 0.000 0.900 28 E CB 0.168 29.885 29.700 0.028 0.000 0.993 28 E HN 0.504 nan 8.360 nan 0.000 0.482 29 L N 1.927 123.160 121.223 0.016 0.000 2.483 29 L HA 0.015 4.355 4.340 -0.000 0.000 0.276 29 L C 0.802 177.681 176.870 0.015 0.000 1.213 29 L CA -0.008 54.836 54.840 0.007 0.000 0.843 29 L CB 0.361 42.406 42.059 -0.025 0.000 1.107 29 L HN 0.196 nan 8.230 nan 0.000 0.487 30 Q N 2.209 122.029 119.800 0.034 0.000 2.247 30 Q HA 0.033 4.373 4.340 -0.000 0.000 0.288 30 Q C -1.020 174.984 176.000 0.005 0.000 1.079 30 Q CA 0.353 56.180 55.803 0.040 0.000 0.932 30 Q CB 0.462 29.249 28.738 0.082 0.000 1.133 30 Q HN 0.605 nan 8.270 nan 0.000 0.377 31 T N 5.910 120.463 114.554 -0.002 0.000 2.876 31 T HA 0.670 5.019 4.350 -0.000 0.000 0.289 31 T C -0.386 174.298 174.700 -0.027 0.000 1.014 31 T CA -0.661 61.426 62.100 -0.021 0.000 0.986 31 T CB 0.838 69.698 68.868 -0.013 0.000 1.021 31 T HN 0.652 nan 8.240 nan 0.000 0.458 32 I N -1.315 119.227 120.570 -0.046 0.000 2.969 32 I HA 0.754 4.924 4.170 -0.000 0.000 0.307 32 I C -0.905 175.184 176.117 -0.045 0.000 1.149 32 I CA -0.993 60.280 61.300 -0.045 0.000 1.008 32 I CB 2.570 40.526 38.000 -0.074 0.000 1.232 32 I HN 0.359 nan 8.210 nan 0.000 0.435 33 T N 3.086 117.620 114.554 -0.033 0.000 2.758 33 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 33 T C 0.209 174.896 174.700 -0.022 0.000 0.981 33 T CA -0.351 61.728 62.100 -0.035 0.000 0.965 33 T CB 1.356 70.212 68.868 -0.020 0.000 0.927 33 T HN 0.823 nan 8.240 nan 0.000 0.448 34 A N 3.662 126.461 122.820 -0.035 0.000 2.425 34 A HA 0.397 4.717 4.320 -0.000 0.000 0.242 34 A C 0.316 177.976 177.584 0.128 0.000 1.077 34 A CA -0.244 51.807 52.037 0.024 0.000 0.781 34 A CB 0.222 19.231 19.000 0.015 0.000 1.020 34 A HN 0.834 nan 8.150 nan 0.000 0.494 35 E N 1.027 121.328 120.200 0.170 0.000 2.212 35 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 35 E C -2.597 174.150 176.600 0.245 0.000 0.956 35 E CA -2.011 54.505 56.400 0.193 0.000 0.825 35 E CB 1.189 30.955 29.700 0.110 0.000 1.167 35 E HN 0.396 nan 8.360 nan 0.000 0.400 36 P HA -0.090 nan 4.420 nan 0.000 0.265 36 P C -0.797 176.523 177.300 0.033 0.000 1.193 36 P CA 0.345 63.383 63.100 -0.103 0.000 0.765 36 P CB 0.426 32.070 31.700 -0.093 0.000 0.823 37 W N 5.160 126.320 121.300 -0.233 0.000 3.298 37 W HA 0.364 5.024 4.660 -0.000 0.000 0.239 37 W C -0.996 175.440 176.519 -0.138 0.000 1.082 37 W CA 0.459 57.723 57.345 -0.135 0.000 1.711 37 W CB 0.708 30.111 29.460 -0.094 0.000 0.944 37 W HN 0.119 nan 8.180 nan 0.000 0.712 38 L N 2.528 123.653 121.223 -0.164 0.000 2.710 38 L HA 0.267 4.607 4.340 -0.000 0.000 0.262 38 L C -1.136 175.603 176.870 -0.219 0.000 0.940 38 L CA -0.261 54.382 54.840 -0.327 0.000 0.944 38 L CB 1.477 43.201 42.059 -0.559 0.000 1.348 38 L HN 0.001 nan 8.230 nan 0.000 0.425 39 E N 4.335 124.408 120.200 -0.212 0.000 2.259 39 E HA 0.172 4.522 4.350 -0.000 0.000 0.281 39 E C 0.507 177.003 176.600 -0.175 0.000 1.037 39 E CA -0.542 55.752 56.400 -0.177 0.000 0.854 39 E CB 0.998 30.613 29.700 -0.142 0.000 1.051 39 E HN 0.591 nan 8.360 nan 0.000 0.409 40 I N 2.261 122.717 120.570 -0.189 0.000 2.852 40 I HA 0.010 4.180 4.170 -0.000 0.000 0.264 40 I C 0.951 176.966 176.117 -0.170 0.000 1.179 40 I CA 0.718 61.869 61.300 -0.249 0.000 1.480 40 I CB -0.339 37.416 38.000 -0.409 0.000 1.111 40 I HN 0.372 nan 8.210 nan 0.000 0.441 41 S N -0.350 115.282 115.700 -0.114 0.000 2.586 41 S HA 0.254 4.724 4.470 -0.000 0.000 0.277 41 S C 0.268 174.848 174.600 -0.033 0.000 1.131 41 S CA -0.628 57.541 58.200 -0.051 0.000 0.848 41 S CB 1.141 64.328 63.200 -0.020 0.000 1.091 41 S HN -0.024 nan 8.310 nan 0.000 0.453 42 K N 1.492 121.884 120.400 -0.014 0.000 2.365 42 K HA 0.154 4.474 4.320 -0.000 0.000 0.197 42 K C 0.685 177.293 176.600 0.013 0.000 1.042 42 K CA 0.306 56.589 56.287 -0.006 0.000 0.987 42 K CB -0.221 32.277 32.500 -0.003 0.000 0.779 42 K HN 0.438 nan 8.250 nan 0.000 0.484 43 K N 0.943 121.356 120.400 0.021 0.000 2.154 43 K HA 0.209 4.529 4.320 -0.000 0.000 0.264 43 K C -0.052 176.576 176.600 0.047 0.000 1.008 43 K CA -0.200 56.111 56.287 0.041 0.000 0.937 43 K CB 0.953 33.484 32.500 0.052 0.000 1.002 43 K HN 0.045 nan 8.250 nan 0.000 0.469 44 G N 3.773 112.614 108.800 0.068 0.000 2.394 44 G HA2 0.364 4.324 3.960 -0.000 0.000 0.298 44 G HA3 0.364 4.324 3.960 -0.000 0.000 0.298 44 G C -0.646 174.310 174.900 0.094 0.000 1.087 44 G CA -0.419 44.730 45.100 0.081 0.000 1.035 44 G HN 0.405 nan 8.290 nan 0.000 0.420 45 L N 1.614 122.869 121.223 0.054 0.000 2.346 45 L HA 0.351 4.691 4.340 -0.000 0.000 0.274 45 L C 0.159 177.002 176.870 -0.044 0.000 1.007 45 L CA -1.077 53.782 54.840 0.032 0.000 0.818 45 L CB 2.508 44.586 42.059 0.031 0.000 1.284 45 L HN 0.409 nan 8.230 nan 0.000 0.424 46 Q N 3.086 122.776 119.800 -0.183 0.000 2.837 46 Q HA 0.286 4.626 4.340 -0.000 0.000 0.235 46 Q C -0.717 175.171 176.000 -0.186 0.000 1.348 46 Q CA 0.053 55.668 55.803 -0.313 0.000 0.990 46 Q CB -0.300 27.865 28.738 -0.954 0.000 1.570 46 Q HN 0.435 nan 8.270 nan 0.000 0.575 47 L N 2.064 123.235 121.223 -0.088 0.000 2.514 47 L HA 0.166 4.506 4.340 -0.000 0.000 0.280 47 L C 0.631 177.481 176.870 -0.033 0.000 1.223 47 L CA 0.617 55.419 54.840 -0.064 0.000 0.864 47 L CB 0.269 42.289 42.059 -0.066 0.000 1.118 47 L HN 0.544 nan 8.230 nan 0.000 0.494 48 E N 0.514 120.694 120.200 -0.034 0.000 2.432 48 E HA 0.242 4.592 4.350 -0.000 0.000 0.279 48 E C -0.218 176.322 176.600 -0.100 0.000 1.099 48 E CA 0.125 56.517 56.400 -0.014 0.000 0.859 48 E CB 1.768 31.457 29.700 -0.018 0.000 1.402 48 E HN 0.646 nan 8.360 nan 0.000 0.451 49 G N 1.495 110.172 108.800 -0.205 0.000 2.314 49 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 49 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 49 G C 0.124 174.765 174.900 -0.431 0.000 1.059 49 G CA 0.792 45.669 45.100 -0.372 0.000 0.982 49 G HN 0.192 nan 8.290 nan 0.000 0.505 50 L N 0.050 120.879 121.223 -0.656 0.000 2.490 50 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 50 L C 0.840 177.576 176.870 -0.222 0.000 1.201 50 L CA 0.097 54.729 54.840 -0.347 0.000 0.869 50 L CB 0.662 42.589 42.059 -0.221 0.000 1.123 50 L HN 0.438 nan 8.230 nan 0.000 0.484 51 N N 2.091 120.703 118.700 -0.147 0.000 2.635 51 N HA 0.295 5.035 4.740 -0.000 0.000 0.260 51 N C -1.631 173.908 175.510 0.050 0.000 1.078 51 N CA -0.548 52.530 53.050 0.047 0.000 1.012 51 N CB 1.295 39.825 38.487 0.072 0.000 1.677 51 N HN 0.182 nan 8.380 nan 0.000 0.514 52 F N 1.416 121.530 119.950 0.272 0.000 2.397 52 F HA 0.275 4.802 4.527 -0.000 0.000 0.331 52 F C 0.977 176.949 175.800 0.286 0.000 1.090 52 F CA -0.389 57.809 58.000 0.331 0.000 1.065 52 F CB 0.895 40.118 39.000 0.371 0.000 1.184 52 F HN 0.445 nan 8.300 nan 0.000 0.499 53 D N 0.529 121.228 120.400 0.499 0.000 2.451 53 D HA 0.194 4.834 4.640 -0.000 0.000 0.259 53 D C 1.137 177.607 176.300 0.282 0.000 1.201 53 D CA -0.676 53.498 54.000 0.290 0.000 1.028 53 D CB 0.469 41.500 40.800 0.384 0.000 1.095 53 D HN 0.510 nan 8.370 nan 0.000 0.539 54 R N -1.020 119.557 120.500 0.130 0.000 2.200 54 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 54 R C 1.317 177.772 176.300 0.259 0.000 1.127 54 R CA 1.177 57.401 56.100 0.206 0.000 0.989 54 R CB 0.005 30.354 30.300 0.081 0.000 0.869 54 R HN 0.491 nan 8.270 nan 0.000 0.459 55 Q N -0.839 119.098 119.800 0.228 0.000 2.365 55 Q HA 0.083 4.423 4.340 -0.000 0.000 0.203 55 Q C 0.778 176.907 176.000 0.215 0.000 0.929 55 Q CA 0.728 56.644 55.803 0.189 0.000 0.948 55 Q CB 1.026 29.860 28.738 0.160 0.000 1.043 55 Q HN 0.596 nan 8.270 nan 0.000 0.505 56 G N 1.398 110.383 108.800 0.308 0.000 2.153 56 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 56 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 56 G C 0.036 175.185 174.900 0.415 0.000 0.994 56 G CA 0.021 45.311 45.100 0.316 0.000 0.698 56 G HN 0.213 nan 8.290 nan 0.000 0.521 57 Q N -0.212 119.801 119.800 0.354 0.000 2.259 57 Q HA 0.507 4.847 4.340 -0.000 0.000 0.249 57 Q C 0.353 176.430 176.000 0.129 0.000 0.914 57 Q CA -0.728 55.195 55.803 0.200 0.000 0.904 57 Q CB 1.846 30.605 28.738 0.035 0.000 1.213 57 Q HN 0.324 nan 8.270 nan 0.000 0.428 58 L N 3.616 124.778 121.223 -0.103 0.000 2.290 58 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 58 L C -1.215 175.390 176.870 -0.442 0.000 1.078 58 L CA -0.076 54.477 54.840 -0.478 0.000 0.815 58 L CB -0.083 41.703 42.059 -0.456 0.000 1.162 58 L HN 0.488 nan 8.230 nan 0.000 0.435 59 F N 5.882 125.695 119.950 -0.228 0.000 2.480 59 F HA 0.682 5.209 4.527 -0.000 0.000 0.329 59 F C 0.412 176.134 175.800 -0.129 0.000 1.091 59 F CA -0.437 57.503 58.000 -0.099 0.000 0.972 59 F CB 1.801 40.775 39.000 -0.044 0.000 1.150 59 F HN 0.480 nan 8.300 nan 0.000 0.467 60 L N 1.628 122.937 121.223 0.143 0.000 2.963 60 L HA 0.919 5.259 4.340 -0.000 0.000 0.273 60 L C -2.054 174.921 176.870 0.175 0.000 1.078 60 L CA -1.319 53.558 54.840 0.061 0.000 0.970 60 L CB 2.174 44.211 42.059 -0.037 0.000 1.564 60 L HN 0.529 nan 8.230 nan 0.000 0.381 61 L N -1.926 119.376 121.223 0.132 0.000 2.801 61 L HA 0.775 5.115 4.340 -0.000 0.000 0.264 61 L C -1.916 175.041 176.870 0.146 0.000 1.086 61 L CA -0.456 54.502 54.840 0.196 0.000 0.920 61 L CB 1.365 43.447 42.059 0.038 0.000 1.529 61 L HN 0.781 nan 8.230 nan 0.000 0.399 62 D N -0.245 120.249 120.400 0.158 0.000 2.505 62 D HA 0.368 5.007 4.640 -0.000 0.000 0.249 62 D C 0.401 176.689 176.300 -0.019 0.000 1.082 62 D CA -0.549 53.480 54.000 0.048 0.000 0.839 62 D CB 2.414 43.288 40.800 0.124 0.000 1.317 62 D HN 0.363 nan 8.370 nan 0.000 0.497 63 V N 2.648 122.476 119.914 -0.143 0.000 2.261 63 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 63 V C 2.189 178.349 176.094 0.110 0.000 1.047 63 V CA 1.494 63.743 62.300 -0.085 0.000 1.015 63 V CB -0.910 30.794 31.823 -0.197 0.000 0.642 63 V HN 0.604 nan 8.190 nan 0.000 0.446 64 F N 0.163 120.163 119.950 0.082 0.000 2.171 64 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 64 F C 2.499 178.325 175.800 0.044 0.000 1.090 64 F CA 1.335 59.379 58.000 0.073 0.000 1.293 64 F CB -0.101 38.950 39.000 0.086 0.000 1.013 64 F HN 0.215 nan 8.300 nan 0.000 0.486 65 E N -0.757 119.568 120.200 0.209 0.000 2.431 65 E HA 0.133 4.483 4.350 -0.000 0.000 0.200 65 E C 1.582 178.211 176.600 0.048 0.000 0.995 65 E CA 0.417 56.885 56.400 0.115 0.000 0.915 65 E CB 0.583 30.345 29.700 0.102 0.000 0.930 65 E HN 0.395 nan 8.360 nan 0.000 0.496 66 G N 2.205 111.030 108.800 0.041 0.000 2.148 66 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 66 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 66 G C 0.007 174.854 174.900 -0.089 0.000 0.981 66 G CA 0.026 45.120 45.100 -0.010 0.000 0.670 66 G HN 0.155 nan 8.290 nan 0.000 0.528 67 N N 0.085 118.716 118.700 -0.115 0.000 2.492 67 N HA 0.350 5.090 4.740 -0.000 0.000 0.260 67 N C 0.312 175.564 175.510 -0.430 0.000 1.215 67 N CA 0.452 53.299 53.050 -0.340 0.000 0.923 67 N CB 0.803 39.004 38.487 -0.477 0.000 1.092 67 N HN 0.329 nan 8.380 nan 0.000 0.448 68 I N 2.721 122.917 120.570 -0.623 0.000 2.382 68 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 68 I C -0.712 175.119 176.117 -0.477 0.000 1.002 68 I CA -0.591 60.422 61.300 -0.479 0.000 1.135 68 I CB 0.640 38.196 38.000 -0.739 0.000 1.288 68 I HN 0.198 nan 8.210 nan 0.000 0.448 69 F N 5.086 124.988 119.950 -0.079 0.000 2.425 69 F HA 0.535 5.062 4.527 -0.000 0.000 0.331 69 F C 0.269 175.994 175.800 -0.125 0.000 1.085 69 F CA -0.823 57.130 58.000 -0.080 0.000 1.028 69 F CB 1.278 40.226 39.000 -0.087 0.000 1.177 69 F HN 0.267 nan 8.300 nan 0.000 0.487 70 K N 3.360 123.738 120.400 -0.037 0.000 2.426 70 K HA 0.697 5.017 4.320 -0.000 0.000 0.254 70 K C -1.623 174.845 176.600 -0.220 0.000 0.936 70 K CA -0.327 55.717 56.287 -0.405 0.000 0.801 70 K CB 1.180 33.394 32.500 -0.476 0.000 1.139 70 K HN 0.703 nan 8.250 nan 0.000 0.424 71 I N 2.752 123.178 120.570 -0.241 0.000 2.569 71 I HA 0.232 4.402 4.170 -0.000 0.000 0.296 71 I C -0.396 175.685 176.117 -0.061 0.000 1.028 71 I CA -1.132 60.101 61.300 -0.111 0.000 1.082 71 I CB 1.938 39.901 38.000 -0.061 0.000 1.264 71 I HN 0.564 nan 8.210 nan 0.000 0.429 72 N N 7.651 126.332 118.700 -0.031 0.000 2.500 72 N HA 0.227 4.967 4.740 -0.000 0.000 0.236 72 N C -1.755 173.794 175.510 0.066 0.000 1.022 72 N CA -2.026 51.038 53.050 0.023 0.000 0.935 72 N CB 1.550 40.036 38.487 -0.002 0.000 1.147 72 N HN 0.327 nan 8.380 nan 0.000 0.512 73 P HA -0.155 nan 4.420 nan 0.000 0.221 73 P C 0.771 178.200 177.300 0.216 0.000 1.145 73 P CA 1.083 64.413 63.100 0.383 0.000 0.795 73 P CB 0.731 32.755 31.700 0.540 0.000 0.775 74 E N 0.686 120.958 120.200 0.120 0.000 2.021 74 E HA -0.107 4.243 4.350 -0.000 0.000 0.189 74 E C 2.053 178.654 176.600 0.002 0.000 0.980 74 E CA 2.185 58.626 56.400 0.067 0.000 0.803 74 E CB -0.903 28.830 29.700 0.056 0.000 0.766 74 E HN 0.220 nan 8.360 nan 0.000 0.449 75 T N -2.255 112.287 114.554 -0.020 0.000 3.067 75 T HA 0.138 4.488 4.350 -0.000 0.000 0.257 75 T C 0.564 175.199 174.700 -0.109 0.000 1.105 75 T CA 0.458 62.526 62.100 -0.053 0.000 1.104 75 T CB -0.173 68.674 68.868 -0.036 0.000 0.925 75 T HN 0.243 nan 8.240 nan 0.000 0.498 76 K N 1.124 121.435 120.400 -0.147 0.000 3.230 76 K HA -0.167 4.153 4.320 -0.000 0.000 0.285 76 K C -0.033 176.462 176.600 -0.175 0.000 1.196 76 K CA 0.786 56.922 56.287 -0.251 0.000 0.838 76 K CB -1.522 30.758 32.500 -0.366 0.000 1.262 76 K HN 0.833 nan 8.250 nan 0.000 0.492 77 E N 1.368 121.504 120.200 -0.108 0.000 2.338 77 E HA 0.267 4.617 4.350 -0.000 0.000 0.272 77 E C -0.480 176.080 176.600 -0.067 0.000 1.029 77 E CA -0.349 56.006 56.400 -0.076 0.000 0.872 77 E CB 0.642 30.313 29.700 -0.048 0.000 1.015 77 E HN 0.211 nan 8.360 nan 0.000 0.417 78 I N 4.517 125.059 120.570 -0.046 0.000 2.354 78 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 78 I C -0.036 176.098 176.117 0.029 0.000 0.989 78 I CA -0.688 60.609 61.300 -0.004 0.000 1.188 78 I CB 1.448 39.455 38.000 0.013 0.000 1.342 78 I HN 0.421 nan 8.210 nan 0.000 0.457 79 K N 5.366 125.788 120.400 0.036 0.000 2.340 79 K HA 0.614 4.934 4.320 -0.000 0.000 0.244 79 K C -0.474 176.134 176.600 0.013 0.000 0.973 79 K CA -1.024 55.276 56.287 0.021 0.000 0.828 79 K CB 2.473 34.974 32.500 0.000 0.000 1.226 79 K HN 0.406 nan 8.250 nan 0.000 0.437 80 R N 2.152 122.630 120.500 -0.036 0.000 2.748 80 R HA 0.164 4.504 4.340 -0.000 0.000 0.283 80 R C -1.701 174.560 176.300 -0.065 0.000 1.507 80 R CA -1.500 54.508 56.100 -0.153 0.000 1.666 80 R CB 0.391 30.570 30.300 -0.202 0.000 1.237 80 R HN 0.481 nan 8.270 nan 0.000 0.633 81 P HA -0.195 nan 4.420 nan 0.000 0.217 81 P C -0.001 177.497 177.300 0.329 0.000 1.158 81 P CA 1.607 64.833 63.100 0.210 0.000 0.887 81 P CB 0.065 31.993 31.700 0.381 0.000 0.792 82 F N -4.598 115.334 119.950 -0.029 0.000 3.122 82 F HA 0.615 5.142 4.527 -0.000 0.000 0.325 82 F C -1.897 173.872 175.800 -0.053 0.000 1.162 82 F CA -1.464 56.516 58.000 -0.033 0.000 0.876 82 F CB 0.764 39.764 39.000 -0.001 0.000 1.429 82 F HN -0.372 nan 8.300 nan 0.000 0.484 83 V N 1.357 121.318 119.914 0.078 0.000 2.656 83 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 83 V C -0.189 175.976 176.094 0.117 0.000 1.051 83 V CA -0.830 61.441 62.300 -0.050 0.000 0.893 83 V CB 1.603 33.412 31.823 -0.024 0.000 0.999 83 V HN 0.948 nan 8.190 nan 0.000 0.426 84 S N 2.687 118.409 115.700 0.035 0.000 2.549 84 S HA 0.037 4.507 4.470 -0.000 0.000 0.286 84 S C 1.191 175.783 174.600 -0.014 0.000 1.314 84 S CA -0.130 58.134 58.200 0.107 0.000 1.062 84 S CB 0.120 63.362 63.200 0.071 0.000 0.865 84 S HN 0.952 nan 8.310 nan 0.000 0.498 85 H N 2.985 121.932 119.070 -0.205 0.000 2.539 85 H HA 0.374 4.930 4.556 -0.000 0.000 0.269 85 H C -0.235 174.916 175.328 -0.295 0.000 0.980 85 H CA -0.255 55.645 56.048 -0.246 0.000 1.152 85 H CB 0.026 29.601 29.762 -0.311 0.000 1.407 85 H HN 0.298 nan 8.280 nan 0.000 0.564 86 K N 1.408 121.360 120.400 -0.748 0.000 2.156 86 K HA 0.574 4.894 4.320 -0.000 0.000 0.254 86 K C -0.211 176.167 176.600 -0.369 0.000 0.950 86 K CA -0.764 55.084 56.287 -0.732 0.000 0.849 86 K CB 2.544 34.188 32.500 -1.428 0.000 1.100 86 K HN 0.222 nan 8.250 nan 0.000 0.434 87 A N 2.728 125.398 122.820 -0.251 0.000 2.440 87 A HA 0.172 4.492 4.320 -0.000 0.000 0.251 87 A C 0.113 177.682 177.584 -0.026 0.000 1.089 87 A CA -0.139 51.830 52.037 -0.113 0.000 0.779 87 A CB -0.274 18.655 19.000 -0.118 0.000 1.022 87 A HN 0.843 nan 8.150 nan 0.000 0.492 88 N N 0.242 118.954 118.700 0.020 0.000 2.671 88 N HA -0.106 4.634 4.740 -0.000 0.000 0.261 88 N C -2.651 172.936 175.510 0.128 0.000 1.053 88 N CA 1.050 54.162 53.050 0.104 0.000 0.732 88 N CB -1.435 37.100 38.487 0.081 0.000 0.887 88 N HN 0.583 nan 8.380 nan 0.000 0.546 89 P HA 0.181 nan 4.420 nan 0.000 0.271 89 P C 0.182 177.506 177.300 0.040 0.000 1.216 89 P CA -0.082 63.083 63.100 0.109 0.000 0.776 89 P CB 1.304 33.049 31.700 0.075 0.000 0.881 90 A N 2.252 125.075 122.820 0.006 0.000 2.312 90 A HA 0.618 4.938 4.320 -0.000 0.000 0.215 90 A C 0.679 178.242 177.584 -0.036 0.000 1.256 90 A CA 0.582 52.592 52.037 -0.044 0.000 0.966 90 A CB 0.194 19.130 19.000 -0.107 0.000 1.053 90 A HN 0.686 nan 8.150 nan 0.000 0.510 91 A N -0.438 122.356 122.820 -0.044 0.000 2.594 91 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 91 A C -1.497 176.038 177.584 -0.082 0.000 1.071 91 A CA -0.335 51.675 52.037 -0.045 0.000 0.685 91 A CB 0.788 19.795 19.000 0.011 0.000 1.285 91 A HN 0.249 nan 8.150 nan 0.000 0.405 92 I N 1.163 121.685 120.570 -0.080 0.000 2.447 92 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 92 I C -0.754 175.347 176.117 -0.026 0.000 1.023 92 I CA -0.669 60.588 61.300 -0.071 0.000 1.083 92 I CB 2.187 40.152 38.000 -0.058 0.000 1.245 92 I HN 0.466 nan 8.210 nan 0.000 0.434 93 K N 6.503 126.904 120.400 0.001 0.000 2.413 93 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 93 K C -0.834 175.888 176.600 0.204 0.000 0.946 93 K CA -0.313 56.016 56.287 0.069 0.000 0.823 93 K CB 1.637 34.092 32.500 -0.075 0.000 1.109 93 K HN 0.450 nan 8.250 nan 0.000 0.427 94 I N 3.688 124.356 120.570 0.162 0.000 2.416 94 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 94 I C 0.836 177.008 176.117 0.091 0.000 1.051 94 I CA -0.617 60.753 61.300 0.117 0.000 1.375 94 I CB 0.595 38.577 38.000 -0.031 0.000 1.407 94 I HN 0.540 nan 8.210 nan 0.000 0.516 95 H N 6.398 125.444 119.070 -0.040 0.000 2.671 95 H HA 0.058 4.614 4.556 -0.000 0.000 0.372 95 H C 0.763 175.821 175.328 -0.450 0.000 1.227 95 H CA 0.369 56.176 56.048 -0.401 0.000 1.426 95 H CB 1.160 30.844 29.762 -0.130 0.000 1.480 95 H HN 0.588 nan 8.280 nan 0.000 0.611 96 K N 0.843 120.807 120.400 -0.726 0.000 2.211 96 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 96 K C 0.681 177.181 176.600 -0.166 0.000 1.050 96 K CA 1.627 57.498 56.287 -0.693 0.000 0.945 96 K CB 0.046 31.788 32.500 -1.264 0.000 0.732 96 K HN 0.611 nan 8.250 nan 0.000 0.451 97 D N -1.289 119.202 120.400 0.150 0.000 2.324 97 D HA 0.054 4.694 4.640 -0.000 0.000 0.235 97 D C 1.010 177.300 176.300 -0.017 0.000 1.095 97 D CA 0.692 54.689 54.000 -0.005 0.000 0.871 97 D CB 0.243 40.980 40.800 -0.105 0.000 0.906 97 D HN 0.357 nan 8.370 nan 0.000 0.522 98 G N 0.037 108.833 108.800 -0.006 0.000 2.225 98 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 98 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 98 G C 0.477 175.387 174.900 0.016 0.000 0.988 98 G CA -0.030 45.066 45.100 -0.007 0.000 0.625 98 G HN 0.477 nan 8.290 nan 0.000 0.527 99 R N -0.504 120.042 120.500 0.076 0.000 2.738 99 R HA 0.508 4.848 4.340 -0.000 0.000 0.268 99 R C -0.223 176.185 176.300 0.181 0.000 1.062 99 R CA -0.250 55.911 56.100 0.102 0.000 1.158 99 R CB 0.347 30.729 30.300 0.136 0.000 1.046 99 R HN 0.132 nan 8.270 nan 0.000 0.493 100 L N 2.821 124.084 121.223 0.067 0.000 2.272 100 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 100 L C -0.712 176.202 176.870 0.073 0.000 1.032 100 L CA 0.303 55.175 54.840 0.053 0.000 0.810 100 L CB 0.812 42.815 42.059 -0.093 0.000 1.205 100 L HN 0.413 nan 8.230 nan 0.000 0.422 101 F N 3.029 122.912 119.950 -0.111 0.000 2.415 101 F HA 0.550 5.077 4.527 -0.000 0.000 0.348 101 F C 0.054 175.632 175.800 -0.369 0.000 1.119 101 F CA -0.894 56.961 58.000 -0.241 0.000 1.069 101 F CB 1.546 40.398 39.000 -0.246 0.000 1.124 101 F HN 0.042 nan 8.300 nan 0.000 0.472 102 V N 3.466 123.071 119.914 -0.515 0.000 2.409 102 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 102 V C -0.416 175.442 176.094 -0.393 0.000 1.020 102 V CA -0.932 61.034 62.300 -0.557 0.000 0.848 102 V CB 1.335 32.551 31.823 -1.011 0.000 0.990 102 V HN 0.828 nan 8.190 nan 0.000 0.430 103 C N 5.845 125.017 119.300 -0.212 0.000 2.401 103 C HA 0.747 5.207 4.460 -0.000 0.000 0.365 103 C C -0.211 174.765 174.990 -0.023 0.000 1.250 103 C CA -0.726 58.187 59.018 -0.176 0.000 2.131 103 C CB -0.480 27.170 27.740 -0.149 0.000 2.445 103 C HN 0.894 nan 8.230 nan 0.000 0.550 104 Y N -0.197 120.050 120.300 -0.088 0.000 2.562 104 Y HA 0.668 5.218 4.550 -0.000 0.000 0.345 104 Y C -0.122 175.773 175.900 -0.008 0.000 1.045 104 Y CA -1.302 56.776 58.100 -0.037 0.000 1.028 104 Y CB 0.523 38.982 38.460 -0.001 0.000 1.297 104 Y HN 0.417 nan 8.280 nan 0.000 0.463 105 L N 2.488 123.806 121.223 0.160 0.000 2.416 105 L HA 0.370 4.710 4.340 -0.000 0.000 0.216 105 L C 1.592 178.536 176.870 0.123 0.000 1.098 105 L CA 0.644 55.575 54.840 0.151 0.000 0.840 105 L CB -0.486 41.754 42.059 0.303 0.000 0.981 105 L HN 1.211 nan 8.230 nan 0.000 0.462 106 G N 2.013 110.894 108.800 0.134 0.000 2.561 106 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.289 106 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.289 106 G C 0.416 175.164 174.900 -0.252 0.000 1.169 106 G CA 0.450 45.570 45.100 0.033 0.000 0.980 106 G HN 0.486 nan 8.290 nan 0.000 0.550 107 D N 0.608 120.911 120.400 -0.162 0.000 2.328 107 D HA 0.278 4.918 4.640 -0.000 0.000 0.226 107 D C 1.376 177.617 176.300 -0.098 0.000 1.066 107 D CA 0.711 54.578 54.000 -0.222 0.000 0.861 107 D CB -0.523 40.244 40.800 -0.055 0.000 0.912 107 D HN 0.996 nan 8.370 nan 0.000 0.521 108 F N -0.832 119.194 119.950 0.128 0.000 2.794 108 F HA -0.306 4.221 4.527 -0.000 0.000 0.335 108 F C 1.549 177.438 175.800 0.148 0.000 0.653 108 F CA 0.790 58.888 58.000 0.164 0.000 1.266 108 F CB -1.216 37.883 39.000 0.166 0.000 1.666 108 F HN 0.120 nan 8.300 nan 0.000 0.314 109 K N -0.746 119.806 120.400 0.254 0.000 2.493 109 K HA 0.226 4.545 4.320 -0.000 0.000 0.201 109 K C 1.441 178.113 176.600 0.120 0.000 1.355 109 K CA 1.109 57.501 56.287 0.176 0.000 0.953 109 K CB 0.877 33.460 32.500 0.137 0.000 1.316 109 K HN 0.271 nan 8.250 nan 0.000 0.522 110 S N -0.836 114.921 115.700 0.095 0.000 2.184 110 S HA -0.080 4.390 4.470 -0.000 0.000 0.253 110 S C 1.039 175.665 174.600 0.044 0.000 0.950 110 S CA 0.010 58.241 58.200 0.053 0.000 1.541 110 S CB -0.113 63.099 63.200 0.020 0.000 1.172 110 S HN 0.112 nan 8.310 nan 0.000 0.577 111 T N 0.796 115.386 114.554 0.060 0.000 3.393 111 T HA 0.545 4.895 4.350 -0.000 0.000 0.248 111 T C 0.823 175.602 174.700 0.132 0.000 0.992 111 T CA 0.283 62.429 62.100 0.076 0.000 0.929 111 T CB -0.284 68.620 68.868 0.059 0.000 1.065 111 T HN 0.601 nan 8.240 nan 0.000 0.597 112 G N -0.699 108.136 108.800 0.057 0.000 2.535 112 G HA2 0.740 4.699 3.960 -0.000 0.000 0.303 112 G HA3 0.740 4.699 3.960 -0.000 0.000 0.303 112 G C -0.019 174.620 174.900 -0.434 0.000 1.237 112 G CA -0.389 44.643 45.100 -0.114 0.000 0.986 112 G HN 0.790 nan 8.290 nan 0.000 0.494 113 G N -1.713 106.359 108.800 -1.213 0.000 2.335 113 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 113 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 113 G C -1.800 172.468 174.900 -1.053 0.000 1.261 113 G CA -0.742 43.783 45.100 -0.957 0.000 0.871 113 G HN 0.773 nan 8.290 nan 0.000 0.491 114 I N 0.829 121.147 120.570 -0.421 0.000 2.607 114 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 114 I C -0.931 175.218 176.117 0.054 0.000 1.129 114 I CA -0.728 60.445 61.300 -0.212 0.000 1.042 114 I CB 2.069 39.884 38.000 -0.308 0.000 1.242 114 I HN 0.633 nan 8.210 nan 0.000 0.421 115 F N 4.459 124.431 119.950 0.037 0.000 2.593 115 F HA 0.986 5.513 4.527 -0.000 0.000 0.320 115 F C -0.540 175.118 175.800 -0.238 0.000 1.060 115 F CA -0.794 57.177 58.000 -0.048 0.000 0.940 115 F CB 1.484 40.531 39.000 0.078 0.000 1.268 115 F HN 0.410 nan 8.300 nan 0.000 0.475 116 A N 1.552 124.290 122.820 -0.136 0.000 2.354 116 A HA 1.028 5.348 4.320 -0.000 0.000 0.321 116 A C -0.945 176.620 177.584 -0.031 0.000 1.125 116 A CA -0.277 51.489 52.037 -0.452 0.000 0.799 116 A CB 1.181 19.586 19.000 -0.992 0.000 1.293 116 A HN 1.993 nan 8.150 nan 0.000 0.452 117 A N -0.255 122.518 122.820 -0.079 0.000 2.566 117 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 117 A C -0.052 177.472 177.584 -0.099 0.000 1.071 117 A CA 0.125 52.129 52.037 -0.054 0.000 0.658 117 A CB 0.129 19.140 19.000 0.017 0.000 1.285 117 A HN 1.990 nan 8.150 nan 0.000 0.427 118 T N -1.925 112.539 114.554 -0.150 0.000 2.816 118 T HA 0.388 4.738 4.350 -0.000 0.000 0.282 118 T C 0.926 175.563 174.700 -0.104 0.000 0.993 118 T CA 0.479 62.512 62.100 -0.112 0.000 0.994 118 T CB 1.043 69.849 68.868 -0.105 0.000 1.025 118 T HN 0.806 nan 8.240 nan 0.000 0.529 119 E N 0.400 120.585 120.200 -0.024 0.000 2.284 119 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 119 E C 0.988 177.706 176.600 0.197 0.000 1.008 119 E CA 1.120 57.574 56.400 0.091 0.000 0.829 119 E CB -0.094 29.708 29.700 0.170 0.000 0.744 119 E HN 0.566 nan 8.360 nan 0.000 0.491 120 N N -1.030 117.670 118.700 0.001 0.000 2.205 120 N HA 0.067 4.807 4.740 -0.000 0.000 0.201 120 N C 0.636 175.886 175.510 -0.434 0.000 1.128 120 N CA 0.775 53.805 53.050 -0.033 0.000 0.867 120 N CB 1.506 39.981 38.487 -0.019 0.000 0.996 120 N HN 0.266 nan 8.380 nan 0.000 0.503 121 G N 1.160 109.358 108.800 -1.003 0.000 2.132 121 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.234 121 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.234 121 G C -0.505 174.018 174.900 -0.629 0.000 0.989 121 G CA -0.191 44.004 45.100 -1.510 0.000 0.676 121 G HN 0.251 nan 8.290 nan 0.000 0.522 122 D N 0.075 120.240 120.400 -0.392 0.000 2.332 122 D HA 0.427 5.067 4.640 -0.000 0.000 0.252 122 D C 0.973 177.151 176.300 -0.203 0.000 1.050 122 D CA -0.103 53.748 54.000 -0.248 0.000 0.970 122 D CB 0.316 41.016 40.800 -0.168 0.000 1.141 122 D HN 0.344 nan 8.370 nan 0.000 0.485 123 N N -0.155 118.446 118.700 -0.164 0.000 2.758 123 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 123 N C -0.477 174.954 175.510 -0.131 0.000 1.076 123 N CA -0.228 52.745 53.050 -0.128 0.000 0.696 123 N CB -1.224 37.203 38.487 -0.100 0.000 0.979 123 N HN 0.336 nan 8.380 nan 0.000 0.550 124 L N 1.588 122.703 121.223 -0.180 0.000 2.654 124 L HA -0.058 4.282 4.340 -0.000 0.000 0.271 124 L C 0.999 177.806 176.870 -0.105 0.000 1.169 124 L CA 0.804 55.536 54.840 -0.180 0.000 0.947 124 L CB -0.089 41.723 42.059 -0.410 0.000 1.232 124 L HN 0.267 nan 8.230 nan 0.000 0.486 125 Q N 1.619 121.401 119.800 -0.029 0.000 2.356 125 Q HA 0.460 4.800 4.340 -0.000 0.000 0.270 125 Q C -1.515 174.508 176.000 0.039 0.000 1.058 125 Q CA -1.102 54.693 55.803 -0.014 0.000 0.802 125 Q CB 2.429 31.148 28.738 -0.032 0.000 1.303 125 Q HN 0.338 nan 8.270 nan 0.000 0.444 126 D N 2.843 123.276 120.400 0.054 0.000 2.316 126 D HA 0.172 4.811 4.640 -0.000 0.000 0.245 126 D C 0.668 176.995 176.300 0.045 0.000 1.171 126 D CA -0.327 53.727 54.000 0.090 0.000 0.856 126 D CB 1.001 41.859 40.800 0.095 0.000 1.090 126 D HN 0.483 nan 8.370 nan 0.000 0.476 127 I N 1.871 122.434 120.570 -0.011 0.000 2.585 127 I HA 0.092 4.262 4.170 -0.000 0.000 0.254 127 I C 0.791 176.912 176.117 0.006 0.000 1.129 127 I CA 0.832 62.093 61.300 -0.065 0.000 1.455 127 I CB -0.182 37.680 38.000 -0.229 0.000 1.111 127 I HN 0.351 nan 8.210 nan 0.000 0.433 128 I N 1.193 121.756 120.570 -0.011 0.000 2.531 128 I HA 0.156 4.326 4.170 -0.000 0.000 0.283 128 I C -0.211 175.918 176.117 0.019 0.000 1.083 128 I CA -0.469 60.819 61.300 -0.020 0.000 1.071 128 I CB 1.885 39.785 38.000 -0.167 0.000 1.210 128 I HN 0.017 nan 8.210 nan 0.000 0.450 129 E N 4.436 124.673 120.200 0.063 0.000 2.437 129 E HA -0.058 4.292 4.350 -0.000 0.000 0.263 129 E C 0.086 176.737 176.600 0.085 0.000 1.030 129 E CA -0.011 56.443 56.400 0.090 0.000 0.934 129 E CB 1.091 30.833 29.700 0.070 0.000 0.943 129 E HN 0.553 nan 8.360 nan 0.000 0.444 130 D N 2.588 123.073 120.400 0.142 0.000 2.162 130 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 130 D C 0.761 177.104 176.300 0.073 0.000 0.964 130 D CA 0.752 54.830 54.000 0.130 0.000 0.847 130 D CB 0.029 40.998 40.800 0.281 0.000 0.988 130 D HN 0.250 nan 8.370 nan 0.000 0.480 131 L N 1.327 122.591 121.223 0.068 0.000 2.422 131 L HA 0.300 4.640 4.340 -0.000 0.000 0.256 131 L C 0.262 177.147 176.870 0.025 0.000 1.202 131 L CA 0.079 54.941 54.840 0.037 0.000 1.119 131 L CB -0.290 41.789 42.059 0.033 0.000 1.383 131 L HN 0.265 nan 8.230 nan 0.000 0.411 132 S N -0.818 114.888 115.700 0.011 0.000 4.610 132 S HA -0.058 4.412 4.470 -0.000 0.000 0.048 132 S C 0.161 174.747 174.600 -0.023 0.000 0.857 132 S CA 0.085 58.287 58.200 0.002 0.000 0.975 132 S CB -0.327 62.885 63.200 0.021 0.000 0.441 132 S HN 0.536 nan 8.310 nan 0.000 0.797 133 T N -1.276 113.247 114.554 -0.051 0.000 2.816 133 T HA 0.850 5.200 4.350 -0.000 0.000 0.299 133 T C 0.269 174.839 174.700 -0.216 0.000 1.230 133 T CA -0.257 61.745 62.100 -0.164 0.000 1.007 133 T CB 1.301 70.119 68.868 -0.084 0.000 1.289 133 T HN 1.149 nan 8.240 nan 0.000 0.508 134 A N 0.125 122.687 122.820 -0.430 0.000 2.500 134 A HA 0.497 4.817 4.320 -0.000 0.000 0.267 134 A C -0.239 177.217 177.584 -0.213 0.000 1.290 134 A CA -0.648 51.225 52.037 -0.273 0.000 0.928 134 A CB -0.632 18.228 19.000 -0.234 0.000 1.066 134 A HN 0.733 nan 8.150 nan 0.000 0.516 135 Y N -1.730 118.549 120.300 -0.035 0.000 2.304 135 Y HA 0.363 4.913 4.550 -0.000 0.000 0.327 135 Y C 0.494 176.385 175.900 -0.014 0.000 1.209 135 Y CA -0.726 57.364 58.100 -0.017 0.000 1.299 135 Y CB 0.838 39.260 38.460 -0.063 0.000 1.249 135 Y HN 0.113 nan 8.280 nan 0.000 0.519 136 C N 4.816 124.264 119.300 0.248 0.000 2.647 136 C HA 0.421 4.881 4.460 -0.000 0.000 0.273 136 C C -0.052 175.054 174.990 0.192 0.000 1.088 136 C CA -1.144 57.987 59.018 0.188 0.000 1.529 136 C CB -1.568 26.352 27.740 0.299 0.000 1.810 136 C HN 0.624 nan 8.230 nan 0.000 0.422 137 I N 2.326 122.901 120.570 0.008 0.000 2.379 137 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 137 I C 1.027 177.137 176.117 -0.011 0.000 1.063 137 I CA 0.573 61.873 61.300 -0.001 0.000 1.351 137 I CB 0.775 38.598 38.000 -0.295 0.000 1.410 137 I HN 0.594 nan 8.210 nan 0.000 0.505 138 D N 3.579 124.026 120.400 0.079 0.000 2.338 138 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 138 D C 0.296 176.604 176.300 0.013 0.000 0.997 138 D CA 0.712 54.689 54.000 -0.038 0.000 0.880 138 D CB 0.653 41.406 40.800 -0.079 0.000 0.980 138 D HN 0.567 nan 8.370 nan 0.000 0.509 142 F N 5.052 125.072 119.950 0.118 0.000 2.412 142 F HA 0.554 5.080 4.527 -0.000 0.000 0.348 142 F C 0.754 176.520 175.800 -0.057 0.000 1.102 142 F CA 0.022 57.987 58.000 -0.059 0.000 1.196 142 F CB 1.003 39.797 39.000 -0.344 0.000 1.144 142 F HN 0.796 nan 8.300 nan 0.000 0.541 143 D N -0.571 119.909 120.400 0.133 0.000 2.432 143 D HA 0.181 4.821 4.640 -0.000 0.000 0.258 143 D C 0.962 177.166 176.300 -0.161 0.000 1.146 143 D CA -0.410 53.659 54.000 0.115 0.000 1.015 143 D CB 0.395 41.334 40.800 0.231 0.000 1.107 143 D HN 0.364 nan 8.370 nan 0.000 0.529 144 S N -0.805 114.908 115.700 0.022 0.000 2.469 144 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 144 S C 1.135 175.774 174.600 0.065 0.000 0.998 144 S CA 0.574 58.833 58.200 0.098 0.000 0.957 144 S CB -0.498 62.803 63.200 0.168 0.000 0.764 144 S HN 0.507 nan 8.310 nan 0.000 0.514 145 K N 0.501 120.883 120.400 -0.030 0.000 2.404 145 K HA 0.312 4.632 4.320 -0.000 0.000 0.194 145 K C 1.341 177.917 176.600 -0.040 0.000 1.023 145 K CA 0.377 56.677 56.287 0.021 0.000 1.094 145 K CB 0.066 32.596 32.500 0.051 0.000 0.841 145 K HN 0.523 nan 8.250 nan 0.000 0.523 146 G N 0.899 109.467 108.800 -0.387 0.000 2.194 146 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 146 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 146 G C 0.445 175.374 174.900 0.050 0.000 0.987 146 G CA -0.250 44.650 45.100 -0.334 0.000 0.635 146 G HN 0.491 nan 8.290 nan 0.000 0.520 147 G N -0.150 108.681 108.800 0.051 0.000 2.580 147 G HA2 0.826 4.786 3.960 -0.000 0.000 0.278 147 G HA3 0.826 4.786 3.960 -0.000 0.000 0.278 147 G C -0.309 174.686 174.900 0.159 0.000 1.212 147 G CA -0.118 45.002 45.100 0.034 0.000 0.939 147 G HN 1.455 nan 8.290 nan 0.000 0.513 148 F N -2.523 117.246 119.950 -0.302 0.000 2.668 148 F HA 0.670 5.197 4.527 -0.000 0.000 0.309 148 F C -1.997 173.641 175.800 -0.269 0.000 1.117 148 F CA -2.104 55.761 58.000 -0.224 0.000 0.951 148 F CB 1.193 39.912 39.000 -0.468 0.000 1.323 148 F HN 0.402 nan 8.300 nan 0.000 0.451 149 Y N 2.390 122.840 120.300 0.250 0.000 2.360 149 Y HA 0.672 5.222 4.550 -0.000 0.000 0.337 149 Y C -0.402 175.657 175.900 0.266 0.000 1.039 149 Y CA -1.225 56.977 58.100 0.170 0.000 1.109 149 Y CB 1.641 40.177 38.460 0.127 0.000 1.201 149 Y HN 0.677 nan 8.280 nan 0.000 0.458 150 F N -0.953 119.146 119.950 0.249 0.000 2.603 150 F HA 0.855 5.382 4.527 -0.000 0.000 0.317 150 F C -0.593 175.305 175.800 0.162 0.000 1.066 150 F CA -1.268 56.841 58.000 0.181 0.000 0.941 150 F CB 1.362 40.447 39.000 0.143 0.000 1.291 150 F HN 0.387 nan 8.300 nan 0.000 0.472 151 T N -0.650 114.126 114.554 0.370 0.000 2.795 151 T HA 0.333 4.683 4.350 -0.000 0.000 0.282 151 T C -1.078 173.872 174.700 0.417 0.000 0.980 151 T CA -0.602 61.659 62.100 0.269 0.000 1.012 151 T CB 1.314 70.316 68.868 0.224 0.000 0.936 151 T HN 0.697 nan 8.240 nan 0.000 0.457 152 D N 2.034 122.654 120.400 0.367 0.000 2.428 152 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 152 D C -0.967 175.536 176.300 0.339 0.000 1.123 152 D CA -1.053 53.202 54.000 0.426 0.000 0.869 152 D CB 0.020 41.128 40.800 0.512 0.000 1.032 152 D HN 0.527 nan 8.370 nan 0.000 0.506 153 F N 5.069 125.125 119.950 0.177 0.000 2.678 153 F HA 0.267 4.794 4.527 -0.000 0.000 0.358 153 F C 0.113 175.986 175.800 0.122 0.000 1.256 153 F CA -0.090 57.984 58.000 0.123 0.000 1.278 153 F CB -0.341 38.726 39.000 0.112 0.000 1.681 153 F HN 0.154 nan 8.300 nan 0.000 0.661 154 R N 1.596 122.121 120.500 0.041 0.000 2.771 154 R HA 0.712 5.052 4.340 -0.000 0.000 0.274 154 R C 0.146 176.407 176.300 -0.065 0.000 0.987 154 R CA -0.590 55.528 56.100 0.030 0.000 0.908 154 R CB 1.839 32.206 30.300 0.110 0.000 1.213 154 R HN 0.588 nan 8.270 nan 0.000 0.468 155 G N 0.744 109.514 108.800 -0.051 0.000 2.508 155 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 155 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 155 G C -1.470 173.398 174.900 -0.055 0.000 1.287 155 G CA 0.024 45.039 45.100 -0.142 0.000 0.916 155 G HN 0.785 nan 8.290 nan 0.000 0.574 156 Y N -3.722 116.548 120.300 -0.050 0.000 2.871 156 Y HA 0.641 5.191 4.550 -0.000 0.000 0.331 156 Y C 1.624 177.512 175.900 -0.021 0.000 1.378 156 Y CA 0.505 58.576 58.100 -0.048 0.000 1.079 156 Y CB 0.032 38.477 38.460 -0.025 0.000 1.441 156 Y HN 1.876 nan 8.280 nan 0.000 0.446 157 S N 0.339 116.227 115.700 0.313 0.000 2.427 157 S HA -0.348 4.122 4.470 -0.000 0.000 0.261 157 S C 1.416 176.096 174.600 0.132 0.000 1.091 157 S CA 2.974 61.292 58.200 0.197 0.000 1.251 157 S CB -1.897 61.419 63.200 0.193 0.000 1.160 157 S HN 1.420 nan 8.310 nan 0.000 0.436 158 T N -1.610 113.059 114.554 0.191 0.000 3.163 158 T HA 0.295 4.644 4.350 -0.000 0.000 0.252 158 T C 0.277 174.921 174.700 -0.092 0.000 1.056 158 T CA -0.098 62.047 62.100 0.074 0.000 0.947 158 T CB -0.842 68.107 68.868 0.136 0.000 1.016 158 T HN 0.624 nan 8.240 nan 0.000 0.554 159 N N 2.181 120.665 118.700 -0.360 0.000 2.841 159 N HA 0.234 4.974 4.740 -0.000 0.000 0.257 159 N C -2.871 172.430 175.510 -0.348 0.000 1.396 159 N CA -1.823 50.919 53.050 -0.513 0.000 0.823 159 N CB 1.457 39.233 38.487 -1.185 0.000 1.162 159 N HN 0.087 nan 8.380 nan 0.000 0.503 160 P HA 0.062 nan 4.420 nan 0.000 0.241 160 P C 0.604 177.855 177.300 -0.080 0.000 1.760 160 P CA -0.048 62.988 63.100 -0.105 0.000 1.081 160 P CB 0.061 31.727 31.700 -0.057 0.000 1.975 161 L N 0.134 121.303 121.223 -0.090 0.000 2.418 161 L HA 0.127 4.467 4.340 -0.000 0.000 0.218 161 L C 1.706 178.597 176.870 0.035 0.000 1.125 161 L CA 0.294 55.117 54.840 -0.028 0.000 0.835 161 L CB -0.455 41.584 42.059 -0.034 0.000 0.953 161 L HN 0.249 nan 8.230 nan 0.000 0.454 162 G N -0.534 108.275 108.800 0.014 0.000 2.621 162 G HA2 0.520 4.480 3.960 -0.000 0.000 0.271 162 G HA3 0.520 4.480 3.960 -0.000 0.000 0.271 162 G C -0.154 174.780 174.900 0.058 0.000 1.236 162 G CA 0.416 45.557 45.100 0.068 0.000 0.958 162 G HN 0.265 nan 8.290 nan 0.000 0.512 163 G N -2.720 106.129 108.800 0.081 0.000 2.342 163 G HA2 0.505 4.465 3.960 -0.000 0.000 0.297 163 G HA3 0.505 4.465 3.960 -0.000 0.000 0.297 163 G C -1.950 172.867 174.900 -0.138 0.000 1.313 163 G CA -0.274 44.773 45.100 -0.088 0.000 0.830 163 G HN 1.061 nan 8.290 nan 0.000 0.506 164 V N 0.283 119.950 119.914 -0.412 0.000 2.604 164 V HA 0.741 4.861 4.120 -0.000 0.000 0.305 164 V C -1.193 174.466 176.094 -0.725 0.000 1.043 164 V CA -0.638 61.436 62.300 -0.378 0.000 0.888 164 V CB 1.303 32.993 31.823 -0.221 0.000 0.995 164 V HN 0.654 nan 8.190 nan 0.000 0.429 165 Y N 2.672 122.606 120.300 -0.610 0.000 2.570 165 Y HA 0.630 5.180 4.550 -0.000 0.000 0.345 165 Y C -0.770 174.857 175.900 -0.454 0.000 1.014 165 Y CA -1.034 56.701 58.100 -0.608 0.000 1.063 165 Y CB 1.879 39.745 38.460 -0.989 0.000 1.272 165 Y HN 0.622 nan 8.280 nan 0.000 0.477 166 Y N 1.198 121.334 120.300 -0.273 0.000 2.364 166 Y HA 0.723 5.273 4.550 -0.000 0.000 0.340 166 Y C -1.392 174.288 175.900 -0.367 0.000 0.975 166 Y CA -1.337 56.496 58.100 -0.444 0.000 1.089 166 Y CB 1.234 39.392 38.460 -0.502 0.000 1.192 166 Y HN 0.385 nan 8.280 nan 0.000 0.454 167 V N 6.269 125.403 119.914 -1.299 0.000 2.417 167 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 167 V C -0.183 175.201 176.094 -1.184 0.000 1.024 167 V CA -0.833 60.840 62.300 -1.044 0.000 0.861 167 V CB 1.299 32.372 31.823 -1.249 0.000 0.985 167 V HN 0.935 nan 8.190 nan 0.000 0.436 168 S N 6.497 121.842 115.700 -0.592 0.000 2.576 168 S HA 0.160 4.630 4.470 -0.000 0.000 0.272 168 S C -1.203 173.286 174.600 -0.185 0.000 1.352 168 S CA -0.618 57.392 58.200 -0.317 0.000 1.021 168 S CB 0.434 63.578 63.200 -0.093 0.000 0.887 168 S HN 0.661 nan 8.310 nan 0.000 0.542 169 P HA -0.144 nan 4.420 nan 0.000 0.221 169 P C 0.425 177.435 177.300 -0.483 0.000 1.145 169 P CA 1.561 64.578 63.100 -0.139 0.000 0.795 169 P CB -0.333 31.336 31.700 -0.051 0.000 0.775 170 D N -2.242 117.945 120.400 -0.355 0.000 2.339 170 D HA -0.070 4.570 4.640 -0.000 0.000 0.217 170 D C 0.239 176.357 176.300 -0.303 0.000 1.050 170 D CA -0.469 53.288 54.000 -0.405 0.000 0.856 170 D CB -0.915 39.793 40.800 -0.152 0.000 0.922 170 D HN -0.007 nan 8.370 nan 0.000 0.518 171 F N -0.206 119.785 119.950 0.068 0.000 3.057 171 F HA -0.252 4.275 4.527 -0.000 0.000 0.287 171 F C 1.219 177.041 175.800 0.037 0.000 0.834 171 F CA -0.021 58.023 58.000 0.072 0.000 1.147 171 F CB -1.929 37.192 39.000 0.202 0.000 1.245 171 F HN 0.175 nan 8.300 nan 0.000 0.509 172 R N -0.912 119.665 120.500 0.128 0.000 2.206 172 R HA 0.231 4.571 4.340 -0.000 0.000 0.198 172 R C 0.583 176.919 176.300 0.061 0.000 0.986 172 R CA 0.861 57.014 56.100 0.087 0.000 1.029 172 R CB 0.163 30.493 30.300 0.049 0.000 0.966 172 R HN 0.246 nan 8.270 nan 0.000 0.487 173 T N 1.403 115.976 114.554 0.030 0.000 2.807 173 T HA 0.456 4.806 4.350 -0.000 0.000 0.279 173 T C -0.585 174.110 174.700 -0.009 0.000 0.993 173 T CA -0.407 61.706 62.100 0.022 0.000 0.970 173 T CB 2.807 71.687 68.868 0.021 0.000 0.950 173 T HN -0.270 nan 8.240 nan 0.000 0.441 174 V N 3.851 123.790 119.914 0.041 0.000 2.407 174 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 174 V C 0.289 176.456 176.094 0.122 0.000 1.018 174 V CA -0.802 61.534 62.300 0.059 0.000 0.842 174 V CB 1.450 33.350 31.823 0.129 0.000 0.996 174 V HN 1.077 nan 8.190 nan 0.000 0.426 175 T N 3.921 118.544 114.554 0.116 0.000 2.824 175 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 175 T C -2.835 171.935 174.700 0.116 0.000 0.993 175 T CA -2.379 59.799 62.100 0.130 0.000 0.967 175 T CB 2.395 71.317 68.868 0.091 0.000 0.960 175 T HN 0.432 nan 8.240 nan 0.000 0.441 176 P HA 0.200 nan 4.420 nan 0.000 0.271 176 P C 0.315 177.491 177.300 -0.208 0.000 1.216 176 P CA -0.510 62.466 63.100 -0.207 0.000 0.771 176 P CB 0.859 32.467 31.700 -0.152 0.000 0.864 177 I N 2.776 123.160 120.570 -0.309 0.000 2.899 177 I HA 0.273 4.443 4.170 -0.000 0.000 0.257 177 I C 1.339 177.329 176.117 -0.213 0.000 1.115 177 I CA 0.567 61.757 61.300 -0.183 0.000 1.451 177 I CB -0.152 37.788 38.000 -0.099 0.000 1.251 177 I HN 0.348 nan 8.210 nan 0.000 0.456 178 I N 0.251 120.643 120.570 -0.297 0.000 2.722 178 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 178 I C -1.233 174.706 176.117 -0.295 0.000 1.267 178 I CA -0.357 60.793 61.300 -0.249 0.000 1.036 178 I CB 2.174 40.040 38.000 -0.224 0.000 1.281 178 I HN 0.107 nan 8.210 nan 0.000 0.423 179 Q N 3.835 123.510 119.800 -0.208 0.000 2.962 179 Q HA 0.512 4.852 4.340 -0.000 0.000 0.282 179 Q C -0.436 175.499 176.000 -0.108 0.000 1.058 179 Q CA -0.975 54.730 55.803 -0.163 0.000 0.854 179 Q CB 1.293 29.965 28.738 -0.109 0.000 1.441 179 Q HN 0.701 nan 8.270 nan 0.000 0.497 180 N N -0.148 118.513 118.700 -0.065 0.000 2.780 180 N HA -0.149 4.591 4.740 -0.000 0.000 0.247 180 N C -1.780 173.696 175.510 -0.056 0.000 1.076 180 N CA 0.413 53.434 53.050 -0.048 0.000 0.688 180 N CB -0.954 37.513 38.487 -0.034 0.000 0.957 180 N HN 0.387 nan 8.380 nan 0.000 0.551 181 I N 0.056 120.582 120.570 -0.074 0.000 2.406 181 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 181 I C 0.155 176.239 176.117 -0.055 0.000 0.999 181 I CA -0.746 60.505 61.300 -0.081 0.000 1.124 181 I CB 1.723 39.619 38.000 -0.174 0.000 1.289 181 I HN 0.014 nan 8.210 nan 0.000 0.441 182 S N 5.393 121.076 115.700 -0.029 0.000 3.829 182 S HA 0.174 4.644 4.470 -0.000 0.000 0.250 182 S C -0.110 174.436 174.600 -0.091 0.000 1.263 182 S CA -0.327 57.842 58.200 -0.052 0.000 0.955 182 S CB -0.531 62.665 63.200 -0.007 0.000 1.611 182 S HN 0.509 nan 8.310 nan 0.000 0.483 183 V N 0.297 120.124 119.914 -0.145 0.000 4.436 183 V HA -0.201 3.919 4.120 -0.000 0.000 0.401 183 V C 0.613 176.608 176.094 -0.166 0.000 0.653 183 V CA 0.159 62.286 62.300 -0.288 0.000 1.676 183 V CB -2.482 29.033 31.823 -0.514 0.000 2.052 183 V HN 0.896 nan 8.190 nan 0.000 0.484 184 A N 3.265 126.062 122.820 -0.040 0.000 2.477 184 A HA 0.660 4.980 4.320 -0.000 0.000 0.246 184 A C 0.854 178.545 177.584 0.178 0.000 1.078 184 A CA 0.873 52.937 52.037 0.045 0.000 0.770 184 A CB 0.665 19.696 19.000 0.052 0.000 1.011 184 A HN 0.869 nan 8.150 nan 0.000 0.494 185 N N 1.692 120.499 118.700 0.177 0.000 3.420 185 N HA 0.164 4.904 4.740 -0.000 0.000 0.211 185 N C 0.851 176.458 175.510 0.161 0.000 1.201 185 N CA 0.874 54.083 53.050 0.265 0.000 1.134 185 N CB -0.010 38.610 38.487 0.221 0.000 1.366 185 N HN 0.729 nan 8.380 nan 0.000 0.606 186 G N 1.056 109.916 108.800 0.100 0.000 2.507 186 G HA2 0.551 4.511 3.960 -0.000 0.000 0.271 186 G HA3 0.551 4.511 3.960 -0.000 0.000 0.271 186 G C -0.686 174.277 174.900 0.104 0.000 1.189 186 G CA -0.216 44.926 45.100 0.070 0.000 0.859 186 G HN 0.423 nan 8.290 nan 0.000 0.542 187 I N -0.231 120.407 120.570 0.113 0.000 2.842 187 I HA 0.661 4.831 4.170 -0.000 0.000 0.297 187 I C -0.931 175.280 176.117 0.157 0.000 1.380 187 I CA -0.732 60.648 61.300 0.133 0.000 1.018 187 I CB 2.086 40.160 38.000 0.125 0.000 1.311 187 I HN 0.912 nan 8.210 nan 0.000 0.439 188 A N 6.531 129.460 122.820 0.182 0.000 2.605 188 A HA 0.707 5.027 4.320 -0.000 0.000 0.294 188 A C -2.296 175.410 177.584 0.204 0.000 1.062 188 A CA -0.509 51.655 52.037 0.213 0.000 0.682 188 A CB 1.533 20.674 19.000 0.236 0.000 1.278 188 A HN 0.625 nan 8.150 nan 0.000 0.410 189 L N 1.821 123.144 121.223 0.167 0.000 2.325 189 L HA 0.552 4.891 4.340 -0.000 0.000 0.278 189 L C 1.034 177.974 176.870 0.117 0.000 1.023 189 L CA -0.668 54.220 54.840 0.081 0.000 0.811 189 L CB 2.170 44.268 42.059 0.065 0.000 1.249 189 L HN 0.998 nan 8.230 nan 0.000 0.431 190 S N -0.640 115.108 115.700 0.081 0.000 2.596 190 S HA 0.021 4.491 4.470 -0.000 0.000 0.260 190 S C 1.317 175.887 174.600 -0.049 0.000 1.336 190 S CA -0.039 58.208 58.200 0.079 0.000 0.993 190 S CB 1.005 64.245 63.200 0.066 0.000 0.923 190 S HN 0.821 nan 8.310 nan 0.000 0.567 191 T N -1.321 113.158 114.554 -0.125 0.000 2.759 191 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 191 T C 1.020 175.727 174.700 0.010 0.000 1.042 191 T CA 1.541 63.538 62.100 -0.172 0.000 1.140 191 T CB -0.984 67.826 68.868 -0.097 0.000 0.864 191 T HN 0.830 nan 8.240 nan 0.000 0.455 192 D N 1.358 121.765 120.400 0.012 0.000 2.340 192 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 192 D C 0.633 176.943 176.300 0.018 0.000 1.039 192 D CA 0.096 54.112 54.000 0.026 0.000 0.866 192 D CB -0.765 40.042 40.800 0.011 0.000 0.913 192 D HN 0.691 nan 8.370 nan 0.000 0.523 193 E N -0.613 119.594 120.200 0.013 0.000 2.883 193 E HA -0.288 4.062 4.350 -0.000 0.000 0.271 193 E C 0.546 177.112 176.600 -0.057 0.000 1.049 193 E CA 0.791 57.191 56.400 -0.001 0.000 0.817 193 E CB -1.425 28.308 29.700 0.055 0.000 1.407 193 E HN 0.466 nan 8.360 nan 0.000 0.434 194 K N 0.127 120.481 120.400 -0.077 0.000 2.361 194 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 194 K C 0.231 176.723 176.600 -0.180 0.000 1.032 194 K CA 0.338 56.559 56.287 -0.111 0.000 1.048 194 K CB 1.146 33.594 32.500 -0.086 0.000 0.842 194 K HN -0.094 nan 8.250 nan 0.000 0.526 195 V N 1.975 121.760 119.914 -0.215 0.000 2.588 195 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 195 V C -1.270 174.567 176.094 -0.428 0.000 1.042 195 V CA -1.039 61.042 62.300 -0.365 0.000 0.877 195 V CB 1.929 33.495 31.823 -0.430 0.000 0.996 195 V HN -0.000 nan 8.190 nan 0.000 0.425 196 L N 4.931 125.850 121.223 -0.507 0.000 2.333 196 L HA 0.684 5.024 4.340 -0.000 0.000 0.280 196 L C -1.318 175.298 176.870 -0.425 0.000 1.004 196 L CA -0.154 54.431 54.840 -0.425 0.000 0.820 196 L CB 1.386 43.173 42.059 -0.453 0.000 1.247 196 L HN 0.646 nan 8.230 nan 0.000 0.416 197 W N 4.984 126.223 121.300 -0.101 0.000 2.469 197 W HA 0.735 5.395 4.660 -0.000 0.000 0.320 197 W C -0.789 175.711 176.519 -0.031 0.000 1.086 197 W CA -0.643 56.667 57.345 -0.057 0.000 1.211 197 W CB 1.748 31.184 29.460 -0.039 0.000 1.298 197 W HN 0.231 nan 8.180 nan 0.000 0.525 198 V N 2.250 122.310 119.914 0.243 0.000 2.808 198 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 198 V C -0.145 176.087 176.094 0.229 0.000 1.099 198 V CA -1.092 61.305 62.300 0.162 0.000 0.920 198 V CB 1.911 33.750 31.823 0.026 0.000 1.014 198 V HN 0.542 nan 8.190 nan 0.000 0.425 199 T N 0.242 114.900 114.554 0.173 0.000 2.829 199 T HA 0.644 4.994 4.350 -0.000 0.000 0.282 199 T C -0.510 174.277 174.700 0.145 0.000 0.990 199 T CA -0.612 61.590 62.100 0.170 0.000 1.028 199 T CB 1.925 70.822 68.868 0.047 0.000 0.951 199 T HN 0.776 nan 8.240 nan 0.000 0.460 200 E N 2.397 122.706 120.200 0.181 0.000 2.101 200 E HA 0.264 4.614 4.350 -0.000 0.000 0.260 200 E C 0.520 177.154 176.600 0.056 0.000 0.897 200 E CA -0.556 55.920 56.400 0.126 0.000 0.744 200 E CB 0.637 30.480 29.700 0.238 0.000 1.140 200 E HN 0.779 nan 8.360 nan 0.000 0.419 201 T N 1.714 116.265 114.554 -0.005 0.000 2.674 201 T HA -0.188 4.162 4.350 -0.000 0.000 0.265 201 T C 1.770 176.469 174.700 -0.003 0.000 1.039 201 T CA 2.067 64.151 62.100 -0.027 0.000 1.150 201 T CB -0.262 68.577 68.868 -0.048 0.000 0.864 201 T HN 0.650 nan 8.240 nan 0.000 0.427 202 T N -0.436 114.109 114.554 -0.014 0.000 3.160 202 T HA 0.408 4.758 4.350 -0.000 0.000 0.257 202 T C 1.488 176.233 174.700 0.076 0.000 1.147 202 T CA 0.612 62.733 62.100 0.035 0.000 1.064 202 T CB -0.141 68.749 68.868 0.037 0.000 0.949 202 T HN 0.329 nan 8.240 nan 0.000 0.526 203 A N 0.884 123.753 122.820 0.081 0.000 2.508 203 A HA 0.408 4.728 4.320 -0.000 0.000 0.250 203 A C 0.746 178.413 177.584 0.138 0.000 1.208 203 A CA -0.372 51.730 52.037 0.109 0.000 0.960 203 A CB -0.043 19.020 19.000 0.103 0.000 1.099 203 A HN 0.343 nan 8.150 nan 0.000 0.542 204 N N 0.447 119.231 118.700 0.140 0.000 2.714 204 N HA -0.132 4.608 4.740 -0.000 0.000 0.253 204 N C -0.625 175.066 175.510 0.302 0.000 1.024 204 N CA 0.983 54.168 53.050 0.225 0.000 0.726 204 N CB -0.807 37.822 38.487 0.237 0.000 0.908 204 N HN 0.706 nan 8.380 nan 0.000 0.542 205 R N -0.158 120.476 120.500 0.224 0.000 2.795 205 R HA 0.588 4.928 4.340 -0.000 0.000 0.275 205 R C -0.533 175.852 176.300 0.142 0.000 0.981 205 R CA -0.984 55.103 56.100 -0.022 0.000 0.917 205 R CB 1.678 31.769 30.300 -0.349 0.000 1.202 205 R HN 0.072 nan 8.270 nan 0.000 0.469 206 L N 2.104 123.270 121.223 -0.096 0.000 2.313 206 L HA 0.384 4.724 4.340 -0.000 0.000 0.283 206 L C -0.869 175.879 176.870 -0.202 0.000 1.013 206 L CA -0.213 54.638 54.840 0.019 0.000 0.816 206 L CB 1.055 42.999 42.059 -0.193 0.000 1.236 206 L HN 0.518 nan 8.230 nan 0.000 0.419 207 H N 4.921 124.010 119.070 0.032 0.000 2.457 207 H HA 0.444 5.000 4.556 -0.000 0.000 0.335 207 H C -0.741 174.554 175.328 -0.055 0.000 1.115 207 H CA -0.614 55.412 56.048 -0.036 0.000 1.219 207 H CB 1.926 31.658 29.762 -0.050 0.000 1.471 207 H HN 0.503 nan 8.280 nan 0.000 0.491 208 R N 3.772 124.215 120.500 -0.095 0.000 2.409 208 R HA 0.392 4.732 4.340 -0.000 0.000 0.313 208 R C -1.167 174.933 176.300 -0.334 0.000 0.953 208 R CA -0.618 55.228 56.100 -0.422 0.000 0.849 208 R CB 0.593 30.586 30.300 -0.512 0.000 1.171 208 R HN 0.549 nan 8.270 nan 0.000 0.458 209 I N 3.715 124.052 120.570 -0.388 0.000 2.382 209 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 209 I C 0.062 175.987 176.117 -0.319 0.000 1.007 209 I CA -0.735 60.393 61.300 -0.287 0.000 1.142 209 I CB 1.958 39.815 38.000 -0.240 0.000 1.289 209 I HN 0.598 nan 8.210 nan 0.000 0.453 210 A N 8.109 130.772 122.820 -0.260 0.000 2.354 210 A HA 0.691 5.010 4.320 -0.000 0.000 0.281 210 A C -0.371 177.089 177.584 -0.206 0.000 1.174 210 A CA -0.226 51.670 52.037 -0.236 0.000 0.828 210 A CB 0.229 19.107 19.000 -0.204 0.000 1.099 210 A HN 0.709 nan 8.150 nan 0.000 0.516 211 L N 2.247 123.352 121.223 -0.196 0.000 2.334 211 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 211 L C 0.501 177.289 176.870 -0.137 0.000 1.036 211 L CA -0.913 53.828 54.840 -0.165 0.000 0.807 211 L CB 1.150 43.108 42.059 -0.167 0.000 1.231 211 L HN 0.650 nan 8.230 nan 0.000 0.438 212 E N 0.807 120.933 120.200 -0.123 0.000 2.397 212 E HA 0.001 4.351 4.350 -0.000 0.000 0.254 212 E C 0.124 176.670 176.600 -0.090 0.000 1.231 212 E CA -0.090 56.247 56.400 -0.104 0.000 0.954 212 E CB 0.642 30.284 29.700 -0.096 0.000 1.024 212 E HN 0.530 nan 8.360 nan 0.000 0.481 213 D N 0.448 120.804 120.400 -0.072 0.000 2.221 213 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 213 D C 1.065 177.328 176.300 -0.062 0.000 0.982 213 D CA 1.288 55.254 54.000 -0.058 0.000 0.857 213 D CB -0.024 40.750 40.800 -0.043 0.000 0.934 213 D HN 0.416 nan 8.370 nan 0.000 0.475 214 D N -0.424 119.932 120.400 -0.073 0.000 2.371 214 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 214 D C 1.747 177.965 176.300 -0.136 0.000 0.986 214 D CA 0.949 54.899 54.000 -0.083 0.000 0.899 214 D CB -0.607 40.148 40.800 -0.074 0.000 0.902 214 D HN 0.243 nan 8.370 nan 0.000 0.530 215 G N -0.128 108.591 108.800 -0.134 0.000 2.168 215 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 215 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 215 G C 0.950 175.710 174.900 -0.233 0.000 0.977 215 G CA 1.279 46.279 45.100 -0.167 0.000 0.659 215 G HN 1.023 nan 8.290 nan 0.000 0.533 216 V N -4.327 115.466 119.914 -0.202 0.000 3.485 216 V HA 0.481 4.601 4.120 -0.000 0.000 0.280 216 V C 0.728 176.759 176.094 -0.104 0.000 1.495 216 V CA 0.948 63.147 62.300 -0.168 0.000 1.018 216 V CB 0.631 32.355 31.823 -0.165 0.000 0.818 216 V HN 0.262 nan 8.190 nan 0.000 0.436 217 T N 3.003 117.495 114.554 -0.104 0.000 2.795 217 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 217 T C -0.128 174.505 174.700 -0.111 0.000 0.980 217 T CA -0.063 61.980 62.100 -0.094 0.000 1.012 217 T CB 1.829 70.647 68.868 -0.083 0.000 0.936 217 T HN 0.228 nan 8.240 nan 0.000 0.457 218 I N 3.364 123.866 120.570 -0.113 0.000 2.441 218 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 218 I C 1.066 177.093 176.117 -0.151 0.000 1.049 218 I CA -0.599 60.621 61.300 -0.134 0.000 1.381 218 I CB 0.739 38.665 38.000 -0.123 0.000 1.409 218 I HN 0.512 nan 8.210 nan 0.000 0.523 219 Q N 7.249 126.938 119.800 -0.184 0.000 2.474 219 Q HA 0.118 4.458 4.340 -0.000 0.000 0.256 219 Q C -2.065 173.744 176.000 -0.318 0.000 1.048 219 Q CA -1.431 54.231 55.803 -0.236 0.000 0.922 219 Q CB -0.035 28.550 28.738 -0.256 0.000 1.288 219 Q HN 0.377 nan 8.270 nan 0.000 0.484 220 P HA -0.137 nan 4.420 nan 0.000 0.261 220 P C -0.500 176.146 177.300 -1.090 0.000 1.183 220 P CA 0.371 63.124 63.100 -0.577 0.000 0.761 220 P CB -0.134 31.225 31.700 -0.570 0.000 0.785 221 F N 0.626 120.551 119.950 -0.042 0.000 3.056 221 F HA -0.202 4.325 4.527 -0.000 0.000 0.266 221 F C 0.945 176.713 175.800 -0.053 0.000 0.957 221 F CA 0.542 58.517 58.000 -0.041 0.000 0.894 221 F CB -2.835 36.146 39.000 -0.032 0.000 0.832 221 F HN 0.383 nan 8.300 nan 0.000 0.745 222 G N -0.254 108.449 108.800 -0.161 0.000 2.880 222 G HA2 0.384 4.344 3.960 -0.000 0.000 0.209 222 G HA3 0.384 4.344 3.960 -0.000 0.000 0.209 222 G C 0.591 175.424 174.900 -0.112 0.000 1.157 222 G CA 0.248 45.252 45.100 -0.159 0.000 0.779 222 G HN 1.048 nan 8.290 nan 0.000 0.539 223 A N 1.228 124.008 122.820 -0.066 0.000 2.294 223 A HA 0.658 4.978 4.320 -0.000 0.000 0.316 223 A C 0.479 178.055 177.584 -0.014 0.000 1.359 223 A CA 0.014 52.019 52.037 -0.054 0.000 0.956 223 A CB 0.153 19.129 19.000 -0.041 0.000 1.155 223 A HN 0.370 nan 8.150 nan 0.000 0.544 224 T N -0.804 113.724 114.554 -0.042 0.000 2.858 224 T HA 0.748 5.098 4.350 -0.000 0.000 0.285 224 T C -0.374 174.260 174.700 -0.110 0.000 1.052 224 T CA -0.644 61.428 62.100 -0.046 0.000 1.009 224 T CB 1.120 69.963 68.868 -0.042 0.000 1.241 224 T HN 0.346 nan 8.240 nan 0.000 0.542 225 I N 2.434 122.916 120.570 -0.148 0.000 2.595 225 I HA 0.284 4.454 4.170 -0.000 0.000 0.275 225 I C -1.499 174.492 176.117 -0.211 0.000 1.092 225 I CA -2.217 58.910 61.300 -0.290 0.000 1.145 225 I CB 2.031 39.781 38.000 -0.416 0.000 1.276 225 I HN 0.602 nan 8.210 nan 0.000 0.497 226 P HA -0.111 nan 4.420 nan 0.000 0.223 226 P C -0.262 176.984 177.300 -0.091 0.000 1.151 226 P CA 1.162 64.187 63.100 -0.125 0.000 0.787 226 P CB 0.439 32.086 31.700 -0.089 0.000 0.788 227 Y N -1.011 119.057 120.300 -0.387 0.000 2.513 227 Y HA 0.443 4.992 4.550 -0.000 0.000 0.340 227 Y C -1.352 174.219 175.900 -0.547 0.000 1.055 227 Y CA -1.389 56.462 58.100 -0.415 0.000 1.020 227 Y CB 1.328 39.444 38.460 -0.574 0.000 1.301 227 Y HN -0.312 nan 8.280 nan 0.000 0.453 228 Y N 5.676 125.515 120.300 -0.768 0.000 2.356 228 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 228 Y C -0.574 174.942 175.900 -0.640 0.000 0.958 228 Y CA -0.745 57.059 58.100 -0.494 0.000 1.196 228 Y CB 0.558 38.828 38.460 -0.318 0.000 1.137 228 Y HN 0.458 nan 8.280 nan 0.000 0.485 229 F N 0.840 120.759 119.950 -0.051 0.000 2.408 229 F HA 0.440 4.967 4.527 -0.000 0.000 0.303 229 F C 0.965 176.801 175.800 0.060 0.000 1.268 229 F CA 0.100 58.159 58.000 0.099 0.000 1.218 229 F CB 0.693 39.811 39.000 0.196 0.000 1.283 229 F HN 0.238 nan 8.300 nan 0.000 0.545 230 T N -0.623 114.127 114.554 0.327 0.000 2.894 230 T HA 0.595 4.945 4.350 -0.000 0.000 0.309 230 T C -0.742 174.064 174.700 0.176 0.000 1.208 230 T CA 0.077 62.291 62.100 0.190 0.000 1.016 230 T CB 1.133 70.072 68.868 0.119 0.000 1.192 230 T HN 1.341 nan 8.240 nan 0.000 0.491 231 G N 2.342 111.225 108.800 0.138 0.000 2.675 231 G HA2 0.002 3.962 3.960 -0.000 0.000 0.686 231 G HA3 0.002 3.962 3.960 -0.000 0.000 0.686 231 G C -0.930 174.057 174.900 0.145 0.000 1.215 231 G CA -0.448 44.729 45.100 0.129 0.000 0.777 231 G HN 1.122 nan 8.290 nan 0.000 0.638 232 H N 1.022 120.119 119.070 0.044 0.000 2.548 232 H HA 0.388 4.944 4.556 -0.000 0.000 0.331 232 H C 1.125 176.468 175.328 0.024 0.000 1.093 232 H CA 0.468 56.540 56.048 0.040 0.000 1.367 232 H CB 1.457 31.235 29.762 0.026 0.000 1.455 232 H HN 0.708 nan 8.280 nan 0.000 0.519 233 E N 2.449 122.422 120.200 -0.378 0.000 2.079 233 E HA 0.205 4.555 4.350 -0.000 0.000 0.191 233 E C 0.333 176.884 176.600 -0.082 0.000 0.961 233 E CA 0.563 56.684 56.400 -0.464 0.000 0.823 233 E CB 0.516 30.014 29.700 -0.336 0.000 0.789 233 E HN 0.889 nan 8.360 nan 0.000 0.459 234 G N 0.165 108.943 108.800 -0.036 0.000 2.315 234 G HA2 0.098 4.057 3.960 -0.000 0.000 0.294 234 G HA3 0.098 4.057 3.960 -0.000 0.000 0.294 234 G C -2.983 171.829 174.900 -0.147 0.000 1.300 234 G CA -0.992 44.076 45.100 -0.053 0.000 0.843 234 G HN -0.122 nan 8.290 nan 0.000 0.527 235 P HA 0.202 nan 4.420 nan 0.000 0.271 235 P C -0.766 176.421 177.300 -0.188 0.000 1.218 235 P CA 0.432 63.217 63.100 -0.525 0.000 0.780 235 P CB 2.124 33.185 31.700 -1.065 0.000 0.901 236 D N 0.728 121.059 120.400 -0.115 0.000 2.723 236 D HA 0.160 4.800 4.640 -0.000 0.000 0.205 236 D C -0.102 176.165 176.300 -0.057 0.000 1.295 236 D CA -0.303 53.677 54.000 -0.033 0.000 1.112 236 D CB 0.876 41.690 40.800 0.024 0.000 1.193 236 D HN 0.263 nan 8.370 nan 0.000 0.610 237 S N -0.745 114.890 115.700 -0.108 0.000 2.584 237 S HA 0.377 4.847 4.470 -0.000 0.000 0.270 237 S C 0.335 174.804 174.600 -0.218 0.000 1.346 237 S CA -0.411 57.641 58.200 -0.245 0.000 1.018 237 S CB 0.471 63.269 63.200 -0.670 0.000 0.899 237 S HN 0.571 nan 8.310 nan 0.000 0.542 238 C N -0.108 119.090 119.300 -0.169 0.000 3.318 238 C HA 0.947 5.407 4.460 -0.000 0.000 0.322 238 C C -0.434 174.592 174.990 0.060 0.000 1.398 238 C CA -1.293 57.710 59.018 -0.025 0.000 1.339 238 C CB 0.248 28.010 27.740 0.036 0.000 1.668 238 C HN 1.195 nan 8.230 nan 0.000 0.462 239 C N 0.925 120.322 119.300 0.161 0.000 3.288 239 C HA 0.897 5.357 4.460 -0.000 0.000 0.318 239 C C -0.456 174.728 174.990 0.324 0.000 1.356 239 C CA -0.670 58.495 59.018 0.244 0.000 1.359 239 C CB 0.472 28.376 27.740 0.273 0.000 1.688 239 C HN 1.399 nan 8.230 nan 0.000 0.467 240 I N 0.048 120.809 120.570 0.318 0.000 3.100 240 I HA 0.936 5.106 4.170 -0.000 0.000 0.312 240 I C -0.640 175.680 176.117 0.339 0.000 1.063 240 I CA -0.370 61.121 61.300 0.317 0.000 1.031 240 I CB 1.682 39.772 38.000 0.150 0.000 1.243 240 I HN 0.889 nan 8.210 nan 0.000 0.483 241 D N 0.074 120.635 120.400 0.270 0.000 2.553 241 D HA 0.255 4.895 4.640 -0.000 0.000 0.249 241 D C 0.631 176.940 176.300 0.016 0.000 1.062 241 D CA -0.325 53.665 54.000 -0.016 0.000 1.085 241 D CB 1.211 41.993 40.800 -0.030 0.000 1.350 241 D HN 0.616 nan 8.370 nan 0.000 0.575 242 S N -1.217 114.457 115.700 -0.044 0.000 2.500 242 S HA -0.134 4.336 4.470 -0.000 0.000 0.239 242 S C 0.502 175.131 174.600 0.048 0.000 0.989 242 S CA 0.714 58.937 58.200 0.038 0.000 0.951 242 S CB -0.363 62.845 63.200 0.013 0.000 0.759 242 S HN 0.433 nan 8.310 nan 0.000 0.523 243 D N 1.189 121.631 120.400 0.071 0.000 2.340 243 D HA 0.177 4.816 4.640 -0.000 0.000 0.217 243 D C -0.073 176.267 176.300 0.067 0.000 1.081 243 D CA 0.091 54.141 54.000 0.083 0.000 0.842 243 D CB -0.114 40.783 40.800 0.161 0.000 0.934 243 D HN 0.214 nan 8.370 nan 0.000 0.511 244 D N 0.415 120.854 120.400 0.064 0.000 3.017 244 D HA -0.150 4.490 4.640 -0.000 0.000 0.220 244 D C -0.391 175.943 176.300 0.057 0.000 1.141 244 D CA 0.468 54.510 54.000 0.070 0.000 0.848 244 D CB -1.005 39.846 40.800 0.085 0.000 1.102 244 D HN 0.290 nan 8.370 nan 0.000 0.427 245 N N 0.624 119.363 118.700 0.065 0.000 2.530 245 N HA 0.327 5.067 4.740 -0.000 0.000 0.277 245 N C 0.258 175.733 175.510 -0.058 0.000 1.168 245 N CA -0.122 52.897 53.050 -0.053 0.000 0.979 245 N CB 1.280 39.714 38.487 -0.090 0.000 1.141 245 N HN 0.251 nan 8.380 nan 0.000 0.459 246 L N 2.484 123.548 121.223 -0.265 0.000 2.307 246 L HA 0.370 4.709 4.340 -0.000 0.000 0.284 246 L C -1.137 175.647 176.870 -0.143 0.000 1.023 246 L CA -0.739 53.958 54.840 -0.239 0.000 0.810 246 L CB 0.542 42.201 42.059 -0.668 0.000 1.231 246 L HN 0.498 nan 8.230 nan 0.000 0.423 247 Y N 3.727 124.059 120.300 0.053 0.000 2.334 247 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 247 Y C -0.056 175.878 175.900 0.056 0.000 0.960 247 Y CA -0.767 57.377 58.100 0.074 0.000 1.164 247 Y CB 1.874 40.368 38.460 0.057 0.000 1.155 247 Y HN 0.161 nan 8.280 nan 0.000 0.478 248 V N 4.044 124.079 119.914 0.201 0.000 2.378 248 V HA 0.655 4.775 4.120 -0.000 0.000 0.288 248 V C 0.332 176.475 176.094 0.081 0.000 1.016 248 V CA -0.961 61.425 62.300 0.144 0.000 0.840 248 V CB 0.953 32.927 31.823 0.252 0.000 0.994 248 V HN 0.930 nan 8.190 nan 0.000 0.431 252 G N 3.673 112.065 108.800 -0.679 0.000 2.179 252 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 252 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 252 G C 0.432 175.210 174.900 -0.203 0.000 0.977 252 G CA 0.692 45.504 45.100 -0.481 0.000 0.641 252 G HN 0.623 nan 8.290 nan 0.000 0.533 253 Q N -0.533 119.181 119.800 -0.143 0.000 2.217 253 Q HA 0.420 4.760 4.340 -0.000 0.000 0.217 253 Q C 1.547 177.510 176.000 -0.062 0.000 0.844 253 Q CA 0.162 55.927 55.803 -0.064 0.000 0.957 253 Q CB 1.109 29.836 28.738 -0.019 0.000 1.127 253 Q HN 1.449 nan 8.270 nan 0.000 0.503 254 G N 3.087 111.833 108.800 -0.091 0.000 2.366 254 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.299 254 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.299 254 G C -0.081 174.766 174.900 -0.087 0.000 1.020 254 G CA 1.091 46.133 45.100 -0.095 0.000 1.026 254 G HN 0.440 nan 8.290 nan 0.000 0.512 255 R N -3.021 117.442 120.500 -0.062 0.000 2.752 255 R HA 0.756 5.096 4.340 -0.000 0.000 0.277 255 R C -1.548 174.741 176.300 -0.017 0.000 1.024 255 R CA -1.149 54.924 56.100 -0.046 0.000 0.866 255 R CB 1.173 31.460 30.300 -0.022 0.000 1.278 255 R HN 0.432 nan 8.270 nan 0.000 0.473 256 V N 1.571 121.481 119.914 -0.008 0.000 2.709 256 V HA 0.491 4.611 4.120 -0.000 0.000 0.308 256 V C -0.680 175.420 176.094 0.010 0.000 1.062 256 V CA -0.781 61.532 62.300 0.023 0.000 0.901 256 V CB 1.888 33.732 31.823 0.036 0.000 1.003 256 V HN 0.528 nan 8.190 nan 0.000 0.425 257 L N 4.416 125.657 121.223 0.030 0.000 2.334 257 L HA 0.737 5.077 4.340 -0.000 0.000 0.276 257 L C -0.831 175.901 176.870 -0.229 0.000 1.014 257 L CA -0.825 53.947 54.840 -0.113 0.000 0.815 257 L CB 2.163 44.195 42.059 -0.045 0.000 1.268 257 L HN 0.387 nan 8.230 nan 0.000 0.428 258 V N 2.501 122.132 119.914 -0.472 0.000 2.495 258 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 258 V C -0.617 175.030 176.094 -0.745 0.000 1.031 258 V CA -0.581 61.411 62.300 -0.514 0.000 0.871 258 V CB 1.600 33.196 31.823 -0.379 0.000 0.988 258 V HN 0.395 nan 8.190 nan 0.000 0.432 259 F N 2.540 122.245 119.950 -0.408 0.000 2.538 259 F HA 0.580 5.107 4.527 -0.000 0.000 0.325 259 F C 0.548 176.132 175.800 -0.361 0.000 1.066 259 F CA -0.879 56.891 58.000 -0.383 0.000 0.946 259 F CB 1.617 40.336 39.000 -0.469 0.000 1.199 259 F HN 0.645 nan 8.300 nan 0.000 0.473 260 N N 0.812 119.479 118.700 -0.055 0.000 2.366 260 N HA 0.142 4.882 4.740 -0.000 0.000 0.277 260 N C 0.561 176.089 175.510 0.029 0.000 1.275 260 N CA -0.669 52.343 53.050 -0.063 0.000 0.964 260 N CB 0.224 38.688 38.487 -0.039 0.000 1.167 260 N HN 0.694 nan 8.380 nan 0.000 0.568 261 K N -0.747 119.702 120.400 0.082 0.000 2.280 261 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 261 K C 0.982 177.796 176.600 0.356 0.000 1.047 261 K CA 1.081 57.500 56.287 0.220 0.000 0.942 261 K CB -0.113 32.478 32.500 0.151 0.000 0.739 261 K HN 0.402 nan 8.250 nan 0.000 0.457 262 R N 0.134 120.812 120.500 0.295 0.000 2.317 262 R HA 0.072 4.412 4.340 -0.000 0.000 0.208 262 R C 0.506 177.051 176.300 0.410 0.000 0.914 262 R CA 0.449 56.762 56.100 0.354 0.000 1.060 262 R CB 0.459 30.971 30.300 0.352 0.000 1.015 262 R HN 0.567 nan 8.270 nan 0.000 0.498 263 G N 0.405 109.432 108.800 0.379 0.000 2.132 263 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.234 263 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.234 263 G C -0.357 174.566 174.900 0.038 0.000 0.989 263 G CA -0.269 44.932 45.100 0.167 0.000 0.676 263 G HN 0.300 nan 8.290 nan 0.000 0.522 264 Y N 1.201 121.576 120.300 0.125 0.000 2.323 264 Y HA 0.500 5.050 4.550 -0.000 0.000 0.331 264 Y C -1.579 174.313 175.900 -0.014 0.000 1.092 264 Y CA -2.191 55.963 58.100 0.090 0.000 1.150 264 Y CB 1.703 40.185 38.460 0.036 0.000 1.200 264 Y HN -0.005 nan 8.280 nan 0.000 0.472 265 P HA 0.084 nan 4.420 nan 0.000 0.271 265 P C 0.124 177.276 177.300 -0.247 0.000 1.216 265 P CA 0.414 63.203 63.100 -0.519 0.000 0.771 265 P CB 1.003 32.372 31.700 -0.551 0.000 0.864 266 I N -0.282 120.109 120.570 -0.299 0.000 4.541 266 I HA 0.536 4.705 4.170 -0.000 0.000 0.337 266 I C 0.314 176.446 176.117 0.025 0.000 1.338 266 I CA -0.344 60.872 61.300 -0.140 0.000 1.244 266 I CB 0.933 38.781 38.000 -0.253 0.000 1.417 266 I HN 0.339 nan 8.210 nan 0.000 0.501 267 G N 1.129 109.895 108.800 -0.057 0.000 2.646 267 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 267 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 267 G C -2.254 172.589 174.900 -0.095 0.000 1.445 267 G CA -0.435 44.689 45.100 0.040 0.000 0.814 267 G HN 0.190 nan 8.290 nan 0.000 0.495 268 Q N -0.063 119.697 119.800 -0.067 0.000 2.284 268 Q HA 0.627 4.967 4.340 -0.000 0.000 0.269 268 Q C -1.650 174.315 176.000 -0.059 0.000 1.026 268 Q CA -0.706 55.056 55.803 -0.069 0.000 0.831 268 Q CB 2.250 30.958 28.738 -0.051 0.000 1.322 268 Q HN 0.518 nan 8.270 nan 0.000 0.419 269 I N 4.707 125.246 120.570 -0.051 0.000 2.389 269 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 269 I C -0.718 175.362 176.117 -0.062 0.000 0.999 269 I CA -0.589 60.676 61.300 -0.057 0.000 1.129 269 I CB 1.391 39.361 38.000 -0.050 0.000 1.288 269 I HN 0.456 nan 8.210 nan 0.000 0.444 270 L N 6.084 127.265 121.223 -0.070 0.000 2.325 270 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 270 L C -0.343 176.440 176.870 -0.145 0.000 1.054 270 L CA -0.942 53.847 54.840 -0.085 0.000 0.804 270 L CB 1.412 43.435 42.059 -0.060 0.000 1.200 270 L HN 0.364 nan 8.230 nan 0.000 0.436 271 I N 2.870 123.320 120.570 -0.200 0.000 2.353 271 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 271 I C -2.067 173.892 176.117 -0.265 0.000 0.992 271 I CA -2.557 58.513 61.300 -0.384 0.000 1.268 271 I CB 0.996 38.728 38.000 -0.446 0.000 1.387 271 I HN 0.220 nan 8.210 nan 0.000 0.478 272 P HA 0.149 nan 4.420 nan 0.000 0.264 272 P C 0.839 178.119 177.300 -0.033 0.000 1.183 272 P CA 0.688 63.741 63.100 -0.078 0.000 0.763 272 P CB 0.558 32.269 31.700 0.018 0.000 0.807 273 G N 3.192 112.000 108.800 0.013 0.000 2.176 273 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 273 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 273 G C 1.255 176.208 174.900 0.088 0.000 0.979 273 G CA 0.457 45.605 45.100 0.081 0.000 0.641 273 G HN 0.662 nan 8.290 nan 0.000 0.530 274 R N 0.320 120.829 120.500 0.015 0.000 2.091 274 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 274 R C 1.569 177.870 176.300 0.001 0.000 1.136 274 R CA 1.843 57.940 56.100 -0.005 0.000 0.959 274 R CB -0.637 29.641 30.300 -0.037 0.000 0.856 274 R HN 0.292 nan 8.270 nan 0.000 0.437 275 D N 1.077 121.483 120.400 0.010 0.000 2.221 275 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 275 D C 0.966 177.271 176.300 0.007 0.000 0.982 275 D CA 1.280 55.285 54.000 0.009 0.000 0.857 275 D CB -0.031 40.777 40.800 0.013 0.000 0.934 275 D HN 0.447 nan 8.370 nan 0.000 0.475 276 E N -0.909 119.307 120.200 0.027 0.000 2.474 276 E HA 0.282 4.632 4.350 -0.000 0.000 0.195 276 E C 1.260 177.788 176.600 -0.121 0.000 1.039 276 E CA 0.342 56.746 56.400 0.007 0.000 0.881 276 E CB 0.527 30.301 29.700 0.124 0.000 0.970 276 E HN 0.230 nan 8.360 nan 0.000 0.486 277 G N 0.519 109.258 108.800 -0.103 0.000 2.157 277 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.239 277 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.239 277 G C 0.136 174.908 174.900 -0.214 0.000 0.982 277 G CA -0.087 44.917 45.100 -0.160 0.000 0.650 277 G HN 0.329 nan 8.290 nan 0.000 0.527 281 R N 2.278 122.673 120.500 -0.176 0.000 4.556 281 R HA 0.174 4.514 4.340 -0.000 0.000 0.197 281 R C 0.235 176.527 176.300 -0.013 0.000 1.791 281 R CA -0.099 55.870 56.100 -0.219 0.000 1.526 281 R CB -0.034 30.217 30.300 -0.082 0.000 1.410 281 R HN 0.173 nan 8.270 nan 0.000 0.826 282 S N -0.159 115.524 115.700 -0.028 0.000 2.430 282 S HA 0.045 4.514 4.470 -0.000 0.000 0.282 282 S C 1.276 175.947 174.600 0.120 0.000 1.186 282 S CA -0.608 57.613 58.200 0.036 0.000 1.060 282 S CB 1.277 64.467 63.200 -0.017 0.000 0.966 282 S HN 0.476 nan 8.310 nan 0.000 0.501 283 T N -1.098 113.547 114.554 0.152 0.000 2.971 283 T HA 0.276 4.626 4.350 -0.000 0.000 0.252 283 T C 0.080 174.857 174.700 0.128 0.000 1.022 283 T CA 0.035 62.237 62.100 0.170 0.000 0.980 283 T CB -0.306 68.666 68.868 0.174 0.000 1.044 283 T HN 0.777 nan 8.240 nan 0.000 0.501 284 H N 1.409 120.507 119.070 0.046 0.000 3.086 284 H HA 0.508 5.064 4.556 -0.000 0.000 0.353 284 H C -3.208 172.128 175.328 0.013 0.000 1.134 284 H CA -1.236 54.832 56.048 0.033 0.000 1.248 284 H CB 2.925 32.701 29.762 0.023 0.000 1.878 284 H HN 0.011 nan 8.280 nan 0.000 0.527 285 P HA 0.339 nan 4.420 nan 0.000 0.304 285 P C -1.560 175.801 177.300 0.102 0.000 1.381 285 P CA -0.890 62.231 63.100 0.035 0.000 0.995 285 P CB 2.911 34.598 31.700 -0.022 0.000 1.194 286 Q N 1.362 121.133 119.800 -0.049 0.000 2.403 286 Q HA 0.489 4.829 4.340 -0.000 0.000 0.267 286 Q C -1.964 174.003 176.000 -0.055 0.000 0.991 286 Q CA -0.324 55.531 55.803 0.087 0.000 0.906 286 Q CB 1.086 29.992 28.738 0.280 0.000 1.422 286 Q HN 0.252 nan 8.270 nan 0.000 0.400 287 F N 2.684 122.650 119.950 0.026 0.000 2.384 287 F HA 0.487 5.014 4.527 -0.000 0.000 0.338 287 F C 0.634 176.145 175.800 -0.482 0.000 1.103 287 F CA -0.541 57.351 58.000 -0.181 0.000 1.157 287 F CB 0.829 39.704 39.000 -0.207 0.000 1.167 287 F HN 0.427 nan 8.300 nan 0.000 0.529 288 I N 5.237 125.541 120.570 -0.443 0.000 2.517 288 I HA 0.092 4.262 4.170 -0.000 0.000 0.285 288 I C -2.046 173.705 176.117 -0.612 0.000 1.106 288 I CA -1.693 59.042 61.300 -0.941 0.000 1.402 288 I CB 0.425 38.141 38.000 -0.473 0.000 1.399 288 I HN 0.267 nan 8.210 nan 0.000 0.535 289 P HA -0.076 nan 4.420 nan 0.000 0.263 289 P C 0.792 177.860 177.300 -0.386 0.000 1.168 289 P CA 0.838 63.602 63.100 -0.559 0.000 0.759 289 P CB 0.425 31.797 31.700 -0.548 0.000 0.782 290 G N 0.967 109.545 108.800 -0.372 0.000 2.189 290 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 290 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 290 G C 0.384 175.173 174.900 -0.184 0.000 0.975 290 G CA 0.570 45.523 45.100 -0.245 0.000 0.644 290 G HN 0.837 nan 8.290 nan 0.000 0.537 291 T N -1.194 113.244 114.554 -0.194 0.000 2.838 291 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 291 T C 1.016 175.651 174.700 -0.109 0.000 1.113 291 T CA 0.250 62.271 62.100 -0.131 0.000 1.008 291 T CB 0.884 69.687 68.868 -0.108 0.000 1.259 291 T HN 0.517 nan 8.240 nan 0.000 0.520 292 N N 0.704 119.375 118.700 -0.050 0.000 2.235 292 N HA 0.124 4.864 4.740 -0.000 0.000 0.209 292 N C 0.268 175.893 175.510 0.192 0.000 1.122 292 N CA -0.471 52.600 53.050 0.036 0.000 0.845 292 N CB 0.400 38.873 38.487 -0.023 0.000 1.004 292 N HN 0.433 nan 8.380 nan 0.000 0.499 293 Q N 1.545 121.386 119.800 0.068 0.000 2.307 293 Q HA 0.181 4.521 4.340 -0.000 0.000 0.259 293 Q C -1.134 174.746 176.000 -0.199 0.000 0.998 293 Q CA -0.658 55.095 55.803 -0.082 0.000 0.923 293 Q CB 0.751 29.398 28.738 -0.152 0.000 1.196 293 Q HN 0.335 nan 8.270 nan 0.000 0.416 294 L N 5.345 126.326 121.223 -0.403 0.000 2.307 294 L HA 0.447 4.786 4.340 -0.000 0.000 0.282 294 L C -1.080 175.512 176.870 -0.463 0.000 1.051 294 L CA -0.348 54.073 54.840 -0.698 0.000 0.804 294 L CB 1.147 42.682 42.059 -0.874 0.000 1.197 294 L HN 0.609 nan 8.230 nan 0.000 0.431 295 I N 6.083 126.420 120.570 -0.387 0.000 2.441 295 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 295 I C -0.268 175.765 176.117 -0.139 0.000 0.994 295 I CA -0.402 60.725 61.300 -0.289 0.000 1.144 295 I CB 1.534 39.384 38.000 -0.250 0.000 1.314 295 I HN 0.525 nan 8.210 nan 0.000 0.445 296 I N 5.340 125.886 120.570 -0.040 0.000 2.533 296 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 296 I C -0.275 175.922 176.117 0.133 0.000 1.056 296 I CA -0.632 60.694 61.300 0.044 0.000 1.057 296 I CB 2.195 40.218 38.000 0.038 0.000 1.240 296 I HN 0.617 nan 8.210 nan 0.000 0.423 297 C N 2.781 122.154 119.300 0.121 0.000 2.376 297 C HA 0.922 5.382 4.460 -0.000 0.000 0.335 297 C C 0.158 175.233 174.990 0.143 0.000 1.229 297 C CA -0.502 58.592 59.018 0.126 0.000 1.867 297 C CB 0.927 28.702 27.740 0.059 0.000 2.319 297 C HN 0.835 nan 8.230 nan 0.000 0.515 298 S N 1.275 117.077 115.700 0.170 0.000 2.625 298 S HA 0.831 5.300 4.470 -0.000 0.000 0.271 298 S C -1.371 173.304 174.600 0.126 0.000 1.161 298 S CA -0.528 57.756 58.200 0.141 0.000 0.820 298 S CB 1.666 64.947 63.200 0.135 0.000 1.137 298 S HN 1.232 nan 8.310 nan 0.000 0.470 299 N N 0.075 118.830 118.700 0.093 0.000 2.416 299 N HA 0.493 5.233 4.740 -0.000 0.000 0.276 299 N C -1.588 173.973 175.510 0.084 0.000 1.261 299 N CA -0.647 52.451 53.050 0.080 0.000 0.790 299 N CB 1.540 40.059 38.487 0.052 0.000 1.554 299 N HN 0.362 nan 8.380 nan 0.000 0.481 300 D N 0.319 120.775 120.400 0.095 0.000 2.643 300 D HA 0.364 5.004 4.640 -0.000 0.000 0.244 300 D C 0.792 177.155 176.300 0.105 0.000 1.257 300 D CA -0.378 53.690 54.000 0.114 0.000 0.831 300 D CB -0.219 40.675 40.800 0.156 0.000 1.043 300 D HN 0.631 nan 8.370 nan 0.000 0.488 301 I N 0.311 120.941 120.570 0.099 0.000 2.145 301 I HA -0.268 3.902 4.170 -0.000 0.000 0.244 301 I C 1.236 177.413 176.117 0.099 0.000 1.075 301 I CA 1.164 62.532 61.300 0.114 0.000 1.332 301 I CB -0.145 37.951 38.000 0.161 0.000 1.033 301 I HN 0.215 nan 8.210 nan 0.000 0.410 305 G N -0.302 108.560 108.800 0.102 0.000 2.531 305 G HA2 0.674 4.634 3.960 -0.000 0.000 0.281 305 G HA3 0.674 4.634 3.960 -0.000 0.000 0.281 305 G C 0.644 175.582 174.900 0.063 0.000 1.382 305 G CA 0.117 45.267 45.100 0.083 0.000 1.045 305 G HN 0.621 nan 8.290 nan 0.000 0.533 306 G N -1.306 107.520 108.800 0.043 0.000 2.641 306 G HA2 0.522 4.482 3.960 -0.000 0.000 0.239 306 G HA3 0.522 4.482 3.960 -0.000 0.000 0.239 306 G C -0.216 174.700 174.900 0.027 0.000 1.402 306 G CA -0.056 45.060 45.100 0.026 0.000 1.046 306 G HN 0.739 nan 8.290 nan 0.000 0.565 310 Y N 0.635 120.985 120.300 0.083 0.000 2.568 310 Y HA 0.807 5.357 4.550 -0.000 0.000 0.327 310 Y C 0.569 176.446 175.900 -0.038 0.000 1.163 310 Y CA -0.547 57.587 58.100 0.057 0.000 1.219 310 Y CB 2.199 40.667 38.460 0.013 0.000 1.308 310 Y HN 0.470 nan 8.280 nan 0.000 0.503 311 T N 0.743 115.358 114.554 0.102 0.000 2.853 311 T HA 0.730 5.080 4.350 -0.000 0.000 0.311 311 T C -1.712 172.942 174.700 -0.077 0.000 1.307 311 T CA -0.448 61.587 62.100 -0.108 0.000 1.019 311 T CB 0.842 69.524 68.868 -0.310 0.000 1.264 311 T HN 0.894 nan 8.240 nan 0.000 0.497 312 V N 0.867 120.689 119.914 -0.153 0.000 3.279 312 V HA 0.725 4.845 4.120 -0.000 0.000 0.296 312 V C -1.618 174.368 176.094 -0.180 0.000 1.470 312 V CA -1.280 60.936 62.300 -0.139 0.000 1.065 312 V CB 2.011 33.754 31.823 -0.133 0.000 1.124 312 V HN 0.816 nan 8.190 nan 0.000 0.461 313 N N 1.173 119.764 118.700 -0.181 0.000 2.419 313 N HA 0.672 5.412 4.740 -0.000 0.000 0.277 313 N C 0.209 175.596 175.510 -0.205 0.000 1.006 313 N CA 0.487 53.433 53.050 -0.173 0.000 0.923 313 N CB 1.985 40.356 38.487 -0.194 0.000 1.140 313 N HN 1.223 nan 8.380 nan 0.000 0.488 314 G N 0.377 109.153 108.800 -0.040 0.000 2.535 314 G HA2 0.264 4.224 3.960 -0.000 0.000 0.282 314 G HA3 0.264 4.224 3.960 -0.000 0.000 0.282 314 G C 0.602 175.452 174.900 -0.083 0.000 1.350 314 G CA -0.364 44.778 45.100 0.070 0.000 1.039 314 G HN 0.462 nan 8.290 nan 0.000 0.509 315 F N 0.572 120.570 119.950 0.081 0.000 2.234 315 F HA 0.291 4.817 4.527 -0.000 0.000 0.299 315 F C 1.670 177.407 175.800 -0.105 0.000 1.087 315 F CA 1.579 59.451 58.000 -0.215 0.000 1.340 315 F CB 0.041 38.821 39.000 -0.366 0.000 1.031 315 F HN 0.518 nan 8.300 nan 0.000 0.500 316 A N -0.975 121.947 122.820 0.170 0.000 2.588 316 A HA 0.500 4.820 4.320 -0.000 0.000 0.290 316 A C -0.681 176.779 177.584 -0.207 0.000 1.136 316 A CA -1.030 51.030 52.037 0.039 0.000 0.681 316 A CB 0.772 19.841 19.000 0.114 0.000 1.282 316 A HN -0.059 nan 8.150 nan 0.000 0.421 317 K N 0.425 120.694 120.400 -0.217 0.000 2.319 317 K HA 0.362 4.682 4.320 -0.000 0.000 0.265 317 K C 0.853 177.074 176.600 -0.632 0.000 1.000 317 K CA 0.545 56.617 56.287 -0.357 0.000 0.943 317 K CB 0.451 32.829 32.500 -0.203 0.000 0.950 317 K HN 0.880 nan 8.250 nan 0.000 0.485 318 G N 0.942 109.252 108.800 -0.816 0.000 2.690 318 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.239 318 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.239 318 G C -0.530 174.203 174.900 -0.278 0.000 1.233 318 G CA -0.091 44.555 45.100 -0.757 0.000 0.847 318 G HN 0.698 nan 8.290 nan 0.000 0.588 319 H N 0.018 118.984 119.070 -0.174 0.000 2.562 319 H HA 0.252 4.808 4.556 -0.000 0.000 0.352 319 H C 0.413 175.762 175.328 0.035 0.000 1.125 319 H CA -0.357 55.672 56.048 -0.032 0.000 1.379 319 H CB 0.967 30.771 29.762 0.070 0.000 1.464 319 H HN 0.227 nan 8.280 nan 0.000 0.563 320 Q N 3.936 123.392 119.800 -0.573 0.000 2.815 320 Q HA 0.103 4.443 4.340 -0.000 0.000 0.235 320 Q C 0.117 175.869 176.000 -0.414 0.000 1.354 320 Q CA -0.145 55.446 55.803 -0.353 0.000 0.953 320 Q CB -0.424 28.198 28.738 -0.194 0.000 1.613 320 Q HN 0.753 nan 8.270 nan 0.000 0.572 321 S N -0.307 115.369 115.700 -0.040 0.000 2.617 321 S HA 0.110 4.580 4.470 -0.000 0.000 0.255 321 S C 1.074 175.823 174.600 0.248 0.000 1.318 321 S CA -0.641 57.667 58.200 0.181 0.000 0.978 321 S CB 0.362 63.788 63.200 0.377 0.000 0.961 321 S HN 0.464 nan 8.310 nan 0.000 0.582 322 F N 2.564 122.555 119.950 0.068 0.000 2.115 322 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 322 F C 2.765 178.442 175.800 -0.206 0.000 1.092 322 F CA 2.369 60.329 58.000 -0.067 0.000 1.245 322 F CB -0.750 38.181 39.000 -0.116 0.000 0.995 322 F HN 0.758 nan 8.300 nan 0.000 0.481 323 Q N -0.778 118.809 119.800 -0.355 0.000 2.500 323 Q HA -0.176 4.164 4.340 -0.000 0.000 0.213 323 Q C 1.040 176.642 176.000 -0.663 0.000 0.974 323 Q CA 1.369 56.801 55.803 -0.618 0.000 0.918 323 Q CB -1.171 27.192 28.738 -0.625 0.000 0.980 323 Q HN 0.532 nan 8.270 nan 0.000 0.505 324 F N 1.378 121.272 119.950 -0.094 0.000 2.661 324 F HA 0.243 4.770 4.527 -0.000 0.000 0.306 324 F C 0.991 176.739 175.800 -0.088 0.000 1.094 324 F CA -0.773 57.183 58.000 -0.072 0.000 1.254 324 F CB 0.520 39.490 39.000 -0.050 0.000 1.040 324 F HN 0.055 nan 8.300 nan 0.000 0.562 325 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 325 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 325 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 325 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481