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 3ov2_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLHALRREQR AQGPATIMAI GTATPPNLYE QSTFPDFYFR VTNSDDKQEL DATA SEQUENCE KKKFRRMCEK TMVKKRYLHL TEEILKERPK LCSYKEASFD DRQDIVVEEI DATA SEQUENCE PRLAKEAAEK AIKEWGRPKS EITHLVFCSI SGIDMPGADY RLATLLGLPL DATA SEQUENCE TVNRLMIYSQ ACHMGAAMLR IAKDLAENNR GARVLVVACE ITVLSFRGPN DATA SEQUENCE EGDFEALAGQ AGFGDGAGAV VVGADPLEGI EKPIYEIAAA MQETVAESQG DATA SEQUENCE AVGGHLRAFG WTFYFLNQLP AIIADNLGRS LERALAPLGV REWNDVFWVA DATA SEQUENCE HPGNWAIIDA IEAKLQLSPD KLSTARHVFT EYGNMQSATV YFVMDELRKR DATA SEQUENCE SAVEGRSTTG DGLQWGVLLG FGPGLSIETV VLRSMPLHH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.549 175.510 0.065 0.000 1.280 3 N CA 0.000 53.084 53.050 0.057 0.000 0.885 3 N CB 0.000 38.519 38.487 0.053 0.000 1.341 4 L N 2.091 123.360 121.223 0.077 0.000 2.395 4 L HA 0.155 4.534 4.340 0.064 0.000 0.218 4 L C 1.881 178.748 176.870 -0.005 0.000 1.130 4 L CA 1.678 56.537 54.840 0.031 0.000 0.826 4 L CB -0.764 41.299 42.059 0.007 0.000 0.941 4 L HN 0.445 nan 8.230 nan 0.000 0.451 5 H N -1.630 117.445 119.070 0.009 0.000 2.403 5 H HA 0.087 4.681 4.556 0.064 0.000 0.298 5 H C 2.183 177.517 175.328 0.009 0.000 1.059 5 H CA 1.183 57.236 56.048 0.009 0.000 1.363 5 H CB -0.038 29.729 29.762 0.008 0.000 1.410 5 H HN 0.359 nan 8.280 nan 0.000 0.528 6 A N 0.490 123.387 122.820 0.128 0.000 1.877 6 A HA -0.143 4.215 4.320 0.064 0.000 0.216 6 A C 2.213 179.822 177.584 0.043 0.000 1.186 6 A CA 1.380 53.460 52.037 0.071 0.000 0.620 6 A CB -0.787 18.246 19.000 0.055 0.000 0.822 6 A HN 0.311 nan 8.150 nan 0.000 0.443 7 L N -0.645 120.597 121.223 0.032 0.000 2.042 7 L HA -0.128 4.251 4.340 0.064 0.000 0.210 7 L C 2.500 179.374 176.870 0.007 0.000 1.076 7 L CA 2.125 56.974 54.840 0.016 0.000 0.749 7 L CB -0.513 41.551 42.059 0.009 0.000 0.893 7 L HN 0.370 nan 8.230 nan 0.000 0.432 8 R N -0.623 119.874 120.500 -0.006 0.000 2.127 8 R HA -0.158 4.221 4.340 0.064 0.000 0.238 8 R C 2.469 178.770 176.300 0.002 0.000 1.134 8 R CA 1.459 57.547 56.100 -0.019 0.000 0.975 8 R CB -0.367 29.892 30.300 -0.068 0.000 0.865 8 R HN 0.284 nan 8.270 nan 0.000 0.447 9 R N 0.222 120.734 120.500 0.019 0.000 2.090 9 R HA -0.089 4.290 4.340 0.064 0.000 0.228 9 R C 1.457 177.770 176.300 0.022 0.000 1.110 9 R CA 1.575 57.690 56.100 0.025 0.000 0.973 9 R CB -0.009 30.313 30.300 0.036 0.000 0.869 9 R HN 0.309 nan 8.270 nan 0.000 0.440 10 E N 0.360 120.573 120.200 0.020 0.000 2.106 10 E HA -0.206 4.182 4.350 0.064 0.000 0.192 10 E C 1.481 178.092 176.600 0.019 0.000 0.984 10 E CA 1.057 57.468 56.400 0.019 0.000 0.806 10 E CB -0.094 29.617 29.700 0.018 0.000 0.750 10 E HN 0.538 nan 8.360 nan 0.000 0.458 11 Q N 0.766 120.576 119.800 0.017 0.000 2.319 11 Q HA 0.079 4.457 4.340 0.064 0.000 0.202 11 Q C 0.584 176.597 176.000 0.021 0.000 0.896 11 Q CA -0.153 55.661 55.803 0.019 0.000 0.942 11 Q CB 0.474 29.222 28.738 0.017 0.000 1.083 11 Q HN 0.198 nan 8.270 nan 0.000 0.510 12 R N -0.435 120.076 120.500 0.018 0.000 2.643 12 R HA 0.723 5.102 4.340 0.064 0.000 0.272 12 R C -0.449 175.863 176.300 0.021 0.000 0.995 12 R CA -0.422 55.688 56.100 0.017 0.000 1.032 12 R CB 0.894 31.201 30.300 0.012 0.000 1.126 12 R HN -0.153 nan 8.270 nan 0.000 0.505 13 A N 1.277 124.108 122.820 0.020 0.000 2.296 13 A HA 0.124 4.482 4.320 0.064 0.000 0.264 13 A C 0.429 178.025 177.584 0.021 0.000 1.097 13 A CA -0.472 51.578 52.037 0.022 0.000 0.811 13 A CB 0.675 19.687 19.000 0.020 0.000 1.072 13 A HN 0.881 nan 8.150 nan 0.000 0.495 14 Q N 0.095 119.909 119.800 0.024 0.000 2.274 14 Q HA 0.158 4.536 4.340 0.064 0.000 0.198 14 Q C 1.226 177.241 176.000 0.025 0.000 0.955 14 Q CA 1.266 57.083 55.803 0.024 0.000 0.859 14 Q CB -0.493 28.259 28.738 0.024 0.000 0.956 14 Q HN 0.873 nan 8.270 nan 0.000 0.516 15 G N 1.830 110.646 108.800 0.027 0.000 2.557 15 G HA2 0.451 4.449 3.960 0.064 0.000 0.302 15 G HA3 0.451 4.449 3.960 0.064 0.000 0.302 15 G C -2.428 172.491 174.900 0.031 0.000 1.311 15 G CA -0.973 44.146 45.100 0.031 0.000 1.030 15 G HN 0.008 nan 8.290 nan 0.000 0.509 16 P HA 0.335 nan 4.420 nan 0.000 0.274 16 P C -0.118 177.203 177.300 0.034 0.000 1.231 16 P CA -0.097 63.027 63.100 0.040 0.000 0.790 16 P CB 0.961 32.696 31.700 0.058 0.000 0.951 17 A N 2.465 125.301 122.820 0.026 0.000 2.540 17 A HA 0.422 4.781 4.320 0.064 0.000 0.239 17 A C 0.749 178.355 177.584 0.036 0.000 1.061 17 A CA 0.472 52.520 52.037 0.019 0.000 0.758 17 A CB -0.783 18.219 19.000 0.004 0.000 0.991 17 A HN 0.684 nan 8.150 nan 0.000 0.502 18 T N -0.062 114.511 114.554 0.031 0.000 2.893 18 T HA 0.653 5.041 4.350 0.064 0.000 0.291 18 T C -0.402 174.322 174.700 0.040 0.000 1.028 18 T CA -0.610 61.519 62.100 0.049 0.000 0.995 18 T CB 0.849 69.743 68.868 0.044 0.000 1.051 18 T HN 0.403 nan 8.240 nan 0.000 0.470 19 I N 3.243 123.861 120.570 0.079 0.000 2.337 19 I HA 0.234 4.442 4.170 0.064 0.000 0.291 19 I C 1.181 177.321 176.117 0.040 0.000 1.046 19 I CA -0.448 60.897 61.300 0.075 0.000 1.324 19 I CB 0.806 38.914 38.000 0.180 0.000 1.409 19 I HN 0.672 nan 8.210 nan 0.000 0.494 20 M N 5.308 124.909 119.600 0.001 0.000 2.414 20 M HA 0.396 4.914 4.480 0.064 0.000 0.251 20 M C 0.389 176.719 176.300 0.050 0.000 1.116 20 M CA 0.231 55.554 55.300 0.038 0.000 1.056 20 M CB 0.508 33.167 32.600 0.099 0.000 1.388 20 M HN 0.694 nan 8.290 nan 0.000 0.487 21 A N 0.865 123.690 122.820 0.008 0.000 2.597 21 A HA 0.803 5.161 4.320 0.064 0.000 0.292 21 A C -1.636 175.943 177.584 -0.008 0.000 1.057 21 A CA -0.686 51.360 52.037 0.016 0.000 0.674 21 A CB 1.390 20.424 19.000 0.057 0.000 1.278 21 A HN 0.196 nan 8.150 nan 0.000 0.416 22 I N 0.499 121.063 120.570 -0.010 0.000 2.607 22 I HA 0.664 4.872 4.170 0.064 0.000 0.290 22 I C 0.279 176.354 176.117 -0.069 0.000 1.129 22 I CA -0.517 60.770 61.300 -0.022 0.000 1.042 22 I CB 2.675 40.696 38.000 0.034 0.000 1.242 22 I HN 0.930 nan 8.210 nan 0.000 0.421 23 G N 2.515 111.242 108.800 -0.122 0.000 2.667 23 G HA2 0.804 4.803 3.960 0.064 0.000 0.298 23 G HA3 0.804 4.803 3.960 0.064 0.000 0.298 23 G C -1.048 173.708 174.900 -0.241 0.000 1.377 23 G CA -0.535 44.473 45.100 -0.154 0.000 0.964 23 G HN 0.626 nan 8.290 nan 0.000 0.493 24 T N -2.284 112.086 114.554 -0.307 0.000 2.864 24 T HA 0.927 5.315 4.350 0.064 0.000 0.299 24 T C -0.494 174.038 174.700 -0.280 0.000 1.166 24 T CA -0.270 61.536 62.100 -0.490 0.000 1.007 24 T CB 1.978 70.105 68.868 -1.236 0.000 1.219 24 T HN 2.200 nan 8.240 nan 0.000 0.506 25 A N 0.845 123.590 122.820 -0.124 0.000 2.597 25 A HA 0.915 5.273 4.320 0.064 0.000 0.292 25 A C -0.279 177.422 177.584 0.195 0.000 1.057 25 A CA -0.383 51.673 52.037 0.031 0.000 0.674 25 A CB 1.209 20.212 19.000 0.004 0.000 1.278 25 A HN 1.914 nan 8.150 nan 0.000 0.416 26 T N -1.002 113.631 114.554 0.131 0.000 2.864 26 T HA 0.843 5.232 4.350 0.064 0.000 0.299 26 T C -3.172 171.598 174.700 0.116 0.000 1.166 26 T CA -1.800 60.388 62.100 0.146 0.000 1.007 26 T CB 1.359 70.275 68.868 0.081 0.000 1.219 26 T HN 0.387 nan 8.240 nan 0.000 0.506 27 P HA 0.211 nan 4.420 nan 0.000 0.269 27 P C -1.756 175.655 177.300 0.185 0.000 1.217 27 P CA -1.263 61.959 63.100 0.203 0.000 0.783 27 P CB 0.111 31.971 31.700 0.267 0.000 0.898 28 P HA -0.046 nan 4.420 nan 0.000 0.245 28 P C -0.496 176.913 177.300 0.182 0.000 1.212 28 P CA 0.864 64.043 63.100 0.132 0.000 0.774 28 P CB 0.242 31.991 31.700 0.082 0.000 0.999 29 N N 1.425 120.254 118.700 0.216 0.000 2.462 29 N HA 0.161 4.940 4.740 0.064 0.000 0.242 29 N C -0.191 175.386 175.510 0.110 0.000 1.010 29 N CA -0.511 52.609 53.050 0.117 0.000 0.939 29 N CB 1.333 39.882 38.487 0.103 0.000 1.127 29 N HN 0.068 nan 8.380 nan 0.000 0.509 30 L N 3.405 124.590 121.223 -0.064 0.000 2.360 30 L HA 0.234 4.612 4.340 0.064 0.000 0.276 30 L C -1.163 175.432 176.870 -0.459 0.000 1.121 30 L CA -0.081 54.596 54.840 -0.272 0.000 0.845 30 L CB -0.146 41.807 42.059 -0.176 0.000 1.143 30 L HN 0.353 nan 8.230 nan 0.000 0.452 31 Y N 3.813 123.903 120.300 -0.352 0.000 2.402 31 Y HA 0.364 4.952 4.550 0.064 0.000 0.332 31 Y C 0.174 175.933 175.900 -0.235 0.000 0.960 31 Y CA -0.624 57.338 58.100 -0.230 0.000 1.228 31 Y CB 0.904 39.269 38.460 -0.158 0.000 1.120 31 Y HN 0.596 nan 8.280 nan 0.000 0.491 32 E N 2.221 122.377 120.200 -0.072 0.000 2.324 32 E HA -0.050 4.338 4.350 0.064 0.000 0.271 32 E C 0.762 177.370 176.600 0.013 0.000 1.028 32 E CA -0.147 56.210 56.400 -0.072 0.000 0.890 32 E CB 1.030 30.690 29.700 -0.066 0.000 1.004 32 E HN 0.632 nan 8.360 nan 0.000 0.431 33 Q N 2.204 121.964 119.800 -0.066 0.000 2.181 33 Q HA -0.208 4.170 4.340 0.064 0.000 0.205 33 Q C 1.914 177.928 176.000 0.022 0.000 0.980 33 Q CA 2.119 57.893 55.803 -0.048 0.000 0.862 33 Q CB -0.049 28.587 28.738 -0.171 0.000 0.905 33 Q HN 0.614 nan 8.270 nan 0.000 0.429 34 S N -1.592 114.104 115.700 -0.007 0.000 2.399 34 S HA -0.152 4.356 4.470 0.064 0.000 0.231 34 S C 1.803 176.436 174.600 0.054 0.000 1.022 34 S CA 1.508 59.709 58.200 0.001 0.000 0.983 34 S CB -0.706 62.482 63.200 -0.020 0.000 0.803 34 S HN 0.552 nan 8.310 nan 0.000 0.480 35 T N -2.779 111.835 114.554 0.099 0.000 3.069 35 T HA 0.309 4.697 4.350 0.064 0.000 0.252 35 T C 1.140 175.990 174.700 0.250 0.000 1.053 35 T CA -0.213 61.971 62.100 0.139 0.000 0.964 35 T CB -0.557 68.374 68.868 0.106 0.000 1.005 35 T HN 0.257 nan 8.240 nan 0.000 0.532 36 F N 3.771 123.814 119.950 0.156 0.000 2.120 36 F HA 0.069 4.635 4.527 0.066 0.000 0.300 36 F C -1.068 175.009 175.800 0.462 0.000 1.095 36 F CA 0.829 59.004 58.000 0.291 0.000 1.249 36 F CB -0.980 38.124 39.000 0.173 0.000 0.995 36 F HN 0.152 nan 8.300 nan 0.000 0.480 37 P HA -0.156 nan 4.420 nan 0.000 0.216 37 P C 1.201 178.737 177.300 0.393 0.000 1.150 37 P CA 1.954 65.349 63.100 0.491 0.000 0.837 37 P CB -0.087 31.771 31.700 0.262 0.000 0.786 38 D N -1.124 119.419 120.400 0.239 0.000 2.077 38 D HA -0.172 4.507 4.640 0.064 0.000 0.193 38 D C 1.840 178.260 176.300 0.199 0.000 0.989 38 D CA 1.032 55.144 54.000 0.186 0.000 0.831 38 D CB -1.041 39.838 40.800 0.133 0.000 0.979 38 D HN 0.104 nan 8.370 nan 0.000 0.449 39 F N 1.347 121.339 119.950 0.069 0.000 2.045 39 F HA -0.387 4.179 4.527 0.064 0.000 0.297 39 F C 2.475 178.292 175.800 0.029 0.000 1.114 39 F CA 1.757 59.785 58.000 0.046 0.000 1.207 39 F CB -0.683 38.360 39.000 0.072 0.000 0.964 39 F HN -0.042 nan 8.300 nan 0.000 0.486 40 Y N -0.138 120.084 120.300 -0.129 0.000 2.128 40 Y HA -0.279 4.310 4.550 0.065 0.000 0.284 40 Y C 2.092 177.857 175.900 -0.225 0.000 1.154 40 Y CA 2.126 60.085 58.100 -0.234 0.000 1.149 40 Y CB -1.080 37.230 38.460 -0.251 0.000 0.976 40 Y HN 0.148 nan 8.280 nan 0.000 0.505 41 F N -0.144 119.677 119.950 -0.215 0.000 2.259 41 F HA -0.039 4.526 4.527 0.064 0.000 0.298 41 F C 2.694 178.350 175.800 -0.241 0.000 1.088 41 F CA 1.550 59.390 58.000 -0.266 0.000 1.358 41 F CB -0.504 38.440 39.000 -0.094 0.000 1.040 41 F HN -0.049 nan 8.300 nan 0.000 0.505 42 R N -0.043 120.424 120.500 -0.054 0.000 2.062 42 R HA -0.128 4.251 4.340 0.064 0.000 0.231 42 R C 2.287 178.455 176.300 -0.221 0.000 1.136 42 R CA 1.559 57.591 56.100 -0.113 0.000 0.948 42 R CB -0.858 29.389 30.300 -0.089 0.000 0.845 42 R HN 0.190 nan 8.270 nan 0.000 0.430 43 V N 1.191 120.881 119.914 -0.373 0.000 2.759 43 V HA -0.131 4.028 4.120 0.064 0.000 0.256 43 V C 1.657 177.593 176.094 -0.263 0.000 1.080 43 V CA 2.217 64.298 62.300 -0.364 0.000 1.101 43 V CB -0.137 31.315 31.823 -0.618 0.000 0.698 43 V HN 0.744 nan 8.190 nan 0.000 0.477 44 T N -2.674 111.661 114.554 -0.365 0.000 3.163 44 T HA 0.144 4.532 4.350 0.064 0.000 0.252 44 T C 0.559 175.084 174.700 -0.292 0.000 1.056 44 T CA 0.327 62.209 62.100 -0.364 0.000 0.947 44 T CB -1.048 67.422 68.868 -0.664 0.000 1.016 44 T HN 0.659 nan 8.240 nan 0.000 0.554 45 N N 0.992 119.561 118.700 -0.218 0.000 2.699 45 N HA -0.158 4.620 4.740 0.064 0.000 0.256 45 N C 0.026 175.446 175.510 -0.150 0.000 0.993 45 N CA 0.638 53.601 53.050 -0.145 0.000 0.759 45 N CB -1.320 37.105 38.487 -0.102 0.000 0.906 45 N HN 0.410 nan 8.380 nan 0.000 0.541 46 S N -1.074 114.518 115.700 -0.180 0.000 2.663 46 S HA 0.095 4.604 4.470 0.064 0.000 0.243 46 S C 0.601 175.282 174.600 0.135 0.000 1.009 46 S CA -0.570 57.554 58.200 -0.127 0.000 0.988 46 S CB 0.549 63.472 63.200 -0.461 0.000 0.896 46 S HN 0.302 nan 8.310 nan 0.000 0.502 47 D N 2.865 123.318 120.400 0.089 0.000 2.350 47 D HA -0.093 4.585 4.640 0.064 0.000 0.216 47 D C 1.412 177.747 176.300 0.059 0.000 0.968 47 D CA 0.815 54.876 54.000 0.101 0.000 0.894 47 D CB -0.054 40.772 40.800 0.044 0.000 0.909 47 D HN 0.577 nan 8.370 nan 0.000 0.520 48 D N 0.034 120.460 120.400 0.044 0.000 2.355 48 D HA -0.093 4.585 4.640 0.064 0.000 0.218 48 D C 0.251 176.573 176.300 0.037 0.000 1.004 48 D CA 0.252 54.267 54.000 0.025 0.000 0.880 48 D CB -0.172 40.633 40.800 0.007 0.000 0.911 48 D HN 0.067 nan 8.370 nan 0.000 0.528 49 K N 1.033 121.481 120.400 0.080 0.000 2.457 49 K HA 0.183 4.542 4.320 0.064 0.000 0.226 49 K C 0.856 177.493 176.600 0.062 0.000 1.114 49 K CA -0.344 55.999 56.287 0.093 0.000 1.089 49 K CB 1.049 33.636 32.500 0.145 0.000 1.739 49 K HN -0.111 nan 8.250 nan 0.000 0.473 50 Q N 0.801 120.602 119.800 0.003 0.000 2.167 50 Q HA -0.129 4.250 4.340 0.064 0.000 0.202 50 Q C 1.126 177.088 176.000 -0.064 0.000 0.970 50 Q CA 1.335 57.103 55.803 -0.058 0.000 0.855 50 Q CB 0.351 29.067 28.738 -0.037 0.000 0.911 50 Q HN 0.455 nan 8.270 nan 0.000 0.438 51 E N 0.477 120.671 120.200 -0.009 0.000 2.158 51 E HA -0.079 4.310 4.350 0.064 0.000 0.191 51 E C 2.015 178.641 176.600 0.043 0.000 0.982 51 E CA 0.229 56.638 56.400 0.015 0.000 0.823 51 E CB -0.141 29.579 29.700 0.034 0.000 0.766 51 E HN 0.172 nan 8.360 nan 0.000 0.468 52 L N 1.569 122.831 121.223 0.065 0.000 2.109 52 L HA -0.071 4.307 4.340 0.064 0.000 0.207 52 L C 2.264 179.163 176.870 0.048 0.000 1.086 52 L CA 1.627 56.547 54.840 0.133 0.000 0.760 52 L CB -0.238 41.941 42.059 0.201 0.000 0.910 52 L HN -0.064 nan 8.230 nan 0.000 0.437 53 K N -0.518 119.684 120.400 -0.330 0.000 2.057 53 K HA -0.196 4.162 4.320 0.064 0.000 0.207 53 K C 2.088 178.523 176.600 -0.274 0.000 1.049 53 K CA 1.441 57.201 56.287 -0.878 0.000 0.931 53 K CB 0.001 31.842 32.500 -1.098 0.000 0.714 53 K HN 0.296 nan 8.250 nan 0.000 0.440 54 K N 0.512 120.834 120.400 -0.130 0.000 2.097 54 K HA -0.127 4.232 4.320 0.064 0.000 0.205 54 K C 2.112 178.735 176.600 0.038 0.000 1.050 54 K CA 1.351 57.615 56.287 -0.039 0.000 0.938 54 K CB -0.001 32.486 32.500 -0.022 0.000 0.718 54 K HN 0.135 nan 8.250 nan 0.000 0.442 55 K N 0.136 120.598 120.400 0.103 0.000 2.057 55 K HA -0.141 4.218 4.320 0.064 0.000 0.207 55 K C 1.989 178.738 176.600 0.248 0.000 1.049 55 K CA 1.197 57.604 56.287 0.200 0.000 0.931 55 K CB -0.212 32.476 32.500 0.313 0.000 0.714 55 K HN 0.032 nan 8.250 nan 0.000 0.440 56 F N 2.220 122.220 119.950 0.082 0.000 2.171 56 F HA -0.142 4.423 4.527 0.064 0.000 0.300 56 F C 2.406 178.267 175.800 0.101 0.000 1.090 56 F CA 1.294 59.372 58.000 0.130 0.000 1.293 56 F CB -0.178 38.999 39.000 0.295 0.000 1.013 56 F HN -0.117 nan 8.300 nan 0.000 0.486 57 R N 0.026 120.524 120.500 -0.005 0.000 2.091 57 R HA -0.158 4.220 4.340 0.064 0.000 0.238 57 R C 2.526 178.767 176.300 -0.099 0.000 1.136 57 R CA 1.313 57.357 56.100 -0.093 0.000 0.959 57 R CB -0.256 30.019 30.300 -0.041 0.000 0.856 57 R HN 0.120 nan 8.270 nan 0.000 0.437 58 R N 0.182 120.663 120.500 -0.031 0.000 2.081 58 R HA -0.098 4.281 4.340 0.064 0.000 0.235 58 R C 2.310 178.591 176.300 -0.032 0.000 1.131 58 R CA 1.771 57.861 56.100 -0.017 0.000 0.960 58 R CB -0.367 29.951 30.300 0.030 0.000 0.856 58 R HN 0.362 nan 8.270 nan 0.000 0.436 59 M N -0.435 119.160 119.600 -0.010 0.000 2.082 59 M HA -0.277 4.242 4.480 0.064 0.000 0.258 59 M C 2.659 178.870 176.300 -0.148 0.000 1.071 59 M CA 1.767 57.056 55.300 -0.020 0.000 1.103 59 M CB -0.589 32.055 32.600 0.074 0.000 1.307 59 M HN 0.210 nan 8.290 nan 0.000 0.409 60 C N 0.470 119.579 119.300 -0.318 0.000 2.398 60 C HA -0.164 4.334 4.460 0.064 0.000 0.276 60 C C 2.451 177.312 174.990 -0.216 0.000 1.222 60 C CA 1.159 59.978 59.018 -0.331 0.000 1.746 60 C CB -1.214 26.282 27.740 -0.407 0.000 2.039 60 C HN 0.568 nan 8.230 nan 0.000 0.470 61 E N 0.531 120.629 120.200 -0.171 0.000 2.058 61 E HA -0.219 4.170 4.350 0.064 0.000 0.194 61 E C 2.172 178.679 176.600 -0.156 0.000 0.997 61 E CA 1.199 57.510 56.400 -0.147 0.000 0.801 61 E CB -0.159 29.477 29.700 -0.107 0.000 0.746 61 E HN 0.612 nan 8.360 nan 0.000 0.450 62 K N 0.146 120.476 120.400 -0.117 0.000 2.283 62 K HA -0.099 4.259 4.320 0.064 0.000 0.202 62 K C 2.343 178.874 176.600 -0.115 0.000 1.048 62 K CA 1.507 57.735 56.287 -0.099 0.000 0.948 62 K CB -0.155 32.325 32.500 -0.033 0.000 0.742 62 K HN 0.270 nan 8.250 nan 0.000 0.458 63 T N -0.912 113.575 114.554 -0.112 0.000 2.881 63 T HA -0.134 4.255 4.350 0.064 0.000 0.270 63 T C 1.218 175.875 174.700 -0.072 0.000 1.068 63 T CA 1.001 63.075 62.100 -0.044 0.000 1.131 63 T CB -0.101 68.720 68.868 -0.078 0.000 0.871 63 T HN 0.127 nan 8.240 nan 0.000 0.479 64 M N -1.157 118.268 119.600 -0.292 0.000 2.939 64 M HA -0.136 4.383 4.480 0.064 0.000 0.194 64 M C -0.021 176.051 176.300 -0.379 0.000 0.617 64 M CA 0.140 55.140 55.300 -0.501 0.000 0.734 64 M CB -2.848 29.032 32.600 -1.201 0.000 2.637 64 M HN 0.278 nan 8.290 nan 0.000 0.316 65 V N 1.559 121.258 119.914 -0.358 0.000 2.572 65 V HA 0.022 4.180 4.120 0.064 0.000 0.291 65 V C 1.629 177.519 176.094 -0.340 0.000 1.039 65 V CA 0.546 62.566 62.300 -0.467 0.000 1.055 65 V CB 1.271 32.755 31.823 -0.565 0.000 0.969 65 V HN 0.354 nan 8.190 nan 0.000 0.482 66 K N 2.788 123.002 120.400 -0.310 0.000 2.262 66 K HA 0.248 4.606 4.320 0.064 0.000 0.200 66 K C 0.167 176.617 176.600 -0.250 0.000 1.058 66 K CA 0.524 56.667 56.287 -0.241 0.000 0.974 66 K CB 0.366 32.748 32.500 -0.197 0.000 0.910 66 K HN 0.527 nan 8.250 nan 0.000 0.484 67 K N 0.694 120.909 120.400 -0.309 0.000 2.469 67 K HA 0.431 4.790 4.320 0.064 0.000 0.254 67 K C -0.986 175.369 176.600 -0.407 0.000 0.939 67 K CA -0.683 55.385 56.287 -0.364 0.000 0.812 67 K CB 2.659 34.920 32.500 -0.399 0.000 1.301 67 K HN -0.102 nan 8.250 nan 0.000 0.433 68 R N 1.069 121.306 120.500 -0.438 0.000 2.836 68 R HA 0.446 4.824 4.340 0.064 0.000 0.269 68 R C -1.384 174.640 176.300 -0.460 0.000 1.010 68 R CA -0.956 54.937 56.100 -0.344 0.000 0.930 68 R CB 1.455 31.607 30.300 -0.247 0.000 1.218 68 R HN 0.458 nan 8.270 nan 0.000 0.473 69 Y N 1.244 121.596 120.300 0.085 0.000 2.328 69 Y HA 0.502 5.090 4.550 0.064 0.000 0.336 69 Y C -0.327 175.663 175.900 0.149 0.000 0.960 69 Y CA -0.719 57.477 58.100 0.161 0.000 1.134 69 Y CB 1.399 39.957 38.460 0.163 0.000 1.166 69 Y HN 0.144 nan 8.280 nan 0.000 0.464 70 L N 2.145 123.555 121.223 0.311 0.000 2.354 70 L HA 0.408 4.787 4.340 0.064 0.000 0.269 70 L C 0.829 177.840 176.870 0.235 0.000 1.005 70 L CA -1.021 53.922 54.840 0.171 0.000 0.819 70 L CB 1.888 43.869 42.059 -0.131 0.000 1.311 70 L HN 0.703 nan 8.230 nan 0.000 0.423 71 H N 1.734 120.879 119.070 0.127 0.000 2.389 71 H HA 0.140 4.735 4.556 0.064 0.000 0.299 71 H C 0.493 175.883 175.328 0.103 0.000 1.081 71 H CA 0.904 57.023 56.048 0.117 0.000 1.345 71 H CB 0.235 30.054 29.762 0.095 0.000 1.393 71 H HN 0.339 nan 8.280 nan 0.000 0.520 72 L N 2.045 123.296 121.223 0.046 0.000 2.490 72 L HA 0.093 4.471 4.340 0.064 0.000 0.274 72 L C 0.459 177.354 176.870 0.042 0.000 1.201 72 L CA 0.606 55.424 54.840 -0.037 0.000 0.869 72 L CB 0.591 42.548 42.059 -0.169 0.000 1.123 72 L HN 0.476 nan 8.230 nan 0.000 0.484 73 T N -2.044 112.543 114.554 0.054 0.000 2.901 73 T HA 0.213 4.601 4.350 0.064 0.000 0.293 73 T C 0.582 175.414 174.700 0.219 0.000 1.084 73 T CA -0.820 61.391 62.100 0.185 0.000 1.008 73 T CB 1.887 70.801 68.868 0.077 0.000 1.170 73 T HN 0.663 nan 8.240 nan 0.000 0.509 74 E N 0.462 120.865 120.200 0.338 0.000 2.097 74 E HA -0.259 4.129 4.350 0.064 0.000 0.196 74 E C 1.757 178.414 176.600 0.096 0.000 1.000 74 E CA 1.908 58.443 56.400 0.225 0.000 0.804 74 E CB -0.087 29.758 29.700 0.242 0.000 0.740 74 E HN 0.799 nan 8.360 nan 0.000 0.454 75 E N 0.074 120.323 120.200 0.083 0.000 2.049 75 E HA -0.236 4.153 4.350 0.064 0.000 0.198 75 E C 2.169 178.790 176.600 0.037 0.000 1.007 75 E CA 1.806 58.234 56.400 0.047 0.000 0.809 75 E CB -0.174 29.548 29.700 0.036 0.000 0.749 75 E HN 0.401 nan 8.360 nan 0.000 0.450 76 I N 0.837 121.426 120.570 0.033 0.000 2.226 76 I HA -0.306 3.902 4.170 0.064 0.000 0.245 76 I C 2.425 178.560 176.117 0.030 0.000 1.100 76 I CA 0.878 62.196 61.300 0.029 0.000 1.374 76 I CB -0.242 37.768 38.000 0.017 0.000 1.057 76 I HN 0.193 nan 8.210 nan 0.000 0.413 77 L N 0.320 121.556 121.223 0.021 0.000 2.127 77 L HA -0.208 4.170 4.340 0.064 0.000 0.211 77 L C 2.448 179.331 176.870 0.022 0.000 1.089 77 L CA 1.066 55.914 54.840 0.015 0.000 0.757 77 L CB -0.564 41.489 42.059 -0.009 0.000 0.899 77 L HN 0.183 nan 8.230 nan 0.000 0.434 78 K N 0.278 120.689 120.400 0.018 0.000 2.228 78 K HA -0.078 4.281 4.320 0.064 0.000 0.202 78 K C 1.814 178.425 176.600 0.019 0.000 1.051 78 K CA 0.945 57.239 56.287 0.013 0.000 0.960 78 K CB -0.124 32.382 32.500 0.009 0.000 0.743 78 K HN 0.429 nan 8.250 nan 0.000 0.458 79 E N 0.175 120.390 120.200 0.025 0.000 2.371 79 E HA -0.008 4.380 4.350 0.064 0.000 0.194 79 E C 0.176 176.795 176.600 0.031 0.000 1.012 79 E CA 0.436 56.852 56.400 0.027 0.000 0.860 79 E CB 0.217 29.935 29.700 0.030 0.000 0.811 79 E HN 0.071 nan 8.360 nan 0.000 0.502 80 R N 0.861 121.383 120.500 0.037 0.000 2.653 80 R HA 0.133 4.512 4.340 0.064 0.000 0.269 80 R C -2.146 174.187 176.300 0.054 0.000 1.603 80 R CA -1.068 55.059 56.100 0.046 0.000 1.671 80 R CB 0.930 31.263 30.300 0.055 0.000 1.300 80 R HN 0.010 nan 8.270 nan 0.000 0.668 81 P HA -0.166 nan 4.420 nan 0.000 0.222 81 P C 0.478 177.810 177.300 0.054 0.000 1.147 81 P CA 1.053 64.177 63.100 0.040 0.000 0.790 81 P CB 0.373 32.085 31.700 0.021 0.000 0.780 82 K N -0.751 119.685 120.400 0.060 0.000 2.280 82 K HA -0.080 4.279 4.320 0.064 0.000 0.202 82 K C 1.780 178.443 176.600 0.106 0.000 1.047 82 K CA 0.688 57.017 56.287 0.070 0.000 0.942 82 K CB -0.497 32.043 32.500 0.067 0.000 0.739 82 K HN 0.064 nan 8.250 nan 0.000 0.457 83 L N 0.112 121.419 121.223 0.140 0.000 2.275 83 L HA -0.162 4.216 4.340 0.064 0.000 0.215 83 L C 1.723 178.773 176.870 0.299 0.000 1.119 83 L CA 1.387 56.368 54.840 0.235 0.000 0.790 83 L CB -0.507 41.699 42.059 0.245 0.000 0.919 83 L HN 0.223 nan 8.230 nan 0.000 0.443 84 C N -1.281 118.134 119.300 0.191 0.000 2.696 84 C HA 0.156 4.655 4.460 0.064 0.000 0.264 84 C C 1.724 176.712 174.990 -0.004 0.000 1.288 84 C CA -0.169 58.924 59.018 0.125 0.000 1.717 84 C CB -1.187 26.587 27.740 0.057 0.000 1.893 84 C HN 0.554 nan 8.230 nan 0.000 0.577 85 S N -0.254 115.460 115.700 0.023 0.000 2.634 85 S HA 0.207 4.716 4.470 0.064 0.000 0.261 85 S C 0.524 175.134 174.600 0.017 0.000 1.271 85 S CA -0.177 58.027 58.200 0.007 0.000 0.985 85 S CB 0.497 63.712 63.200 0.025 0.000 0.968 85 S HN 0.424 nan 8.310 nan 0.000 0.568 86 Y N 1.364 121.590 120.300 -0.123 0.000 2.134 86 Y HA 0.241 4.829 4.550 0.064 0.000 0.283 86 Y C 1.532 177.330 175.900 -0.170 0.000 1.108 86 Y CA 1.374 59.377 58.100 -0.161 0.000 1.096 86 Y CB -0.133 38.231 38.460 -0.161 0.000 1.005 86 Y HN 0.695 nan 8.280 nan 0.000 0.487 87 K N 0.558 120.738 120.400 -0.367 0.000 2.644 87 K HA 0.097 4.455 4.320 0.064 0.000 0.198 87 K C -0.476 176.087 176.600 -0.061 0.000 1.113 87 K CA -0.160 55.862 56.287 -0.441 0.000 1.073 87 K CB 0.871 32.860 32.500 -0.852 0.000 0.811 87 K HN 0.234 nan 8.250 nan 0.000 0.508 88 E N 1.538 121.735 120.200 -0.004 0.000 2.442 88 E HA 0.090 4.478 4.350 0.064 0.000 0.262 88 E C -0.282 176.365 176.600 0.079 0.000 1.004 88 E CA -0.203 56.221 56.400 0.040 0.000 0.928 88 E CB 0.603 30.325 29.700 0.036 0.000 0.937 88 E HN 0.252 nan 8.360 nan 0.000 0.446 89 A N 3.457 126.319 122.820 0.070 0.000 2.561 89 A HA 0.070 4.428 4.320 0.064 0.000 0.251 89 A C 0.507 178.146 177.584 0.092 0.000 1.062 89 A CA 0.824 52.905 52.037 0.073 0.000 0.761 89 A CB -0.089 18.934 19.000 0.039 0.000 0.986 89 A HN 0.686 nan 8.150 nan 0.000 0.510 90 S N 1.398 117.177 115.700 0.132 0.000 2.904 90 S HA 0.074 4.582 4.470 0.064 0.000 0.260 90 S C 0.809 175.511 174.600 0.169 0.000 1.000 90 S CA 0.177 58.459 58.200 0.137 0.000 1.274 90 S CB -0.530 62.757 63.200 0.145 0.000 1.196 90 S HN 0.682 nan 8.310 nan 0.000 0.678 91 F N 3.869 123.814 119.950 -0.007 0.000 2.161 91 F HA -0.046 4.519 4.527 0.063 0.000 0.300 91 F C 1.509 177.300 175.800 -0.014 0.000 1.089 91 F CA 1.533 59.514 58.000 -0.032 0.000 1.282 91 F CB -0.306 38.638 39.000 -0.094 0.000 1.010 91 F HN 0.133 nan 8.300 nan 0.000 0.485 92 D N 0.039 120.412 120.400 -0.046 0.000 2.144 92 D HA -0.160 4.519 4.640 0.064 0.000 0.200 92 D C 1.913 178.141 176.300 -0.120 0.000 0.978 92 D CA 1.401 55.317 54.000 -0.140 0.000 0.833 92 D CB -0.425 40.350 40.800 -0.042 0.000 0.961 92 D HN 0.343 nan 8.370 nan 0.000 0.470 93 D N 0.532 120.908 120.400 -0.040 0.000 2.144 93 D HA -0.067 4.611 4.640 0.064 0.000 0.200 93 D C 2.179 178.469 176.300 -0.017 0.000 0.978 93 D CA 0.589 54.584 54.000 -0.008 0.000 0.833 93 D CB 0.046 40.869 40.800 0.039 0.000 0.961 93 D HN 0.223 nan 8.370 nan 0.000 0.470 94 R N 0.457 120.941 120.500 -0.026 0.000 2.066 94 R HA -0.060 4.319 4.340 0.064 0.000 0.232 94 R C 2.396 178.632 176.300 -0.106 0.000 1.131 94 R CA 0.764 56.859 56.100 -0.008 0.000 0.955 94 R CB -0.133 30.211 30.300 0.074 0.000 0.851 94 R HN 0.133 nan 8.270 nan 0.000 0.432 95 Q N 1.048 120.666 119.800 -0.303 0.000 2.045 95 Q HA -0.205 4.173 4.340 0.064 0.000 0.206 95 Q C 1.706 177.607 176.000 -0.164 0.000 0.991 95 Q CA 1.628 57.232 55.803 -0.331 0.000 0.851 95 Q CB -0.477 27.919 28.738 -0.570 0.000 0.911 95 Q HN 0.330 nan 8.270 nan 0.000 0.418 96 D N 0.194 120.518 120.400 -0.127 0.000 2.170 96 D HA -0.172 4.506 4.640 0.064 0.000 0.193 96 D C 2.000 178.280 176.300 -0.032 0.000 1.004 96 D CA 1.115 55.079 54.000 -0.061 0.000 0.860 96 D CB -0.233 40.547 40.800 -0.034 0.000 0.931 96 D HN 0.315 nan 8.370 nan 0.000 0.448 97 I N 0.245 120.800 120.570 -0.025 0.000 2.296 97 I HA -0.158 4.050 4.170 0.064 0.000 0.242 97 I C 2.555 178.642 176.117 -0.050 0.000 1.087 97 I CA 0.495 61.786 61.300 -0.014 0.000 1.393 97 I CB -0.296 37.722 38.000 0.030 0.000 1.093 97 I HN -0.072 nan 8.210 nan 0.000 0.421 98 V N -1.223 118.670 119.914 -0.035 0.000 2.407 98 V HA -0.165 3.994 4.120 0.064 0.000 0.248 98 V C 2.355 178.450 176.094 0.000 0.000 1.055 98 V CA 1.365 63.654 62.300 -0.018 0.000 1.049 98 V CB -1.194 30.642 31.823 0.022 0.000 0.662 98 V HN 0.222 nan 8.190 nan 0.000 0.455 99 V N 0.413 120.320 119.914 -0.011 0.000 2.287 99 V HA -0.209 3.950 4.120 0.064 0.000 0.248 99 V C 2.974 179.092 176.094 0.039 0.000 1.053 99 V CA 2.453 64.763 62.300 0.018 0.000 1.027 99 V CB -0.795 31.022 31.823 -0.010 0.000 0.646 99 V HN 0.549 nan 8.190 nan 0.000 0.447 100 E N -0.359 119.851 120.200 0.016 0.000 2.046 100 E HA -0.126 4.263 4.350 0.064 0.000 0.190 100 E C 2.323 178.932 176.600 0.016 0.000 0.982 100 E CA 0.952 57.366 56.400 0.023 0.000 0.800 100 E CB -0.221 29.488 29.700 0.016 0.000 0.756 100 E HN 0.566 nan 8.360 nan 0.000 0.449 101 E N 0.343 120.522 120.200 -0.035 0.000 2.170 101 E HA -0.002 4.387 4.350 0.064 0.000 0.191 101 E C 2.222 178.817 176.600 -0.009 0.000 0.981 101 E CA -0.002 56.348 56.400 -0.083 0.000 0.830 101 E CB -0.055 29.446 29.700 -0.332 0.000 0.775 101 E HN 0.178 nan 8.360 nan 0.000 0.470 102 I N 1.724 122.315 120.570 0.036 0.000 2.118 102 I HA -0.228 3.980 4.170 0.064 0.000 0.241 102 I C -0.620 175.627 176.117 0.215 0.000 1.070 102 I CA 1.603 62.976 61.300 0.123 0.000 1.327 102 I CB -2.330 35.746 38.000 0.127 0.000 1.034 102 I HN 0.033 nan 8.210 nan 0.000 0.405 103 P HA -0.101 nan 4.420 nan 0.000 0.218 103 P C 1.743 179.081 177.300 0.063 0.000 1.149 103 P CA 1.427 64.647 63.100 0.199 0.000 0.817 103 P CB -0.131 31.672 31.700 0.172 0.000 0.785 104 R N -0.880 119.653 120.500 0.055 0.000 2.066 104 R HA -0.078 4.301 4.340 0.064 0.000 0.232 104 R C 2.200 178.514 176.300 0.023 0.000 1.131 104 R CA 1.035 57.152 56.100 0.028 0.000 0.955 104 R CB -1.294 29.026 30.300 0.035 0.000 0.851 104 R HN 0.144 nan 8.270 nan 0.000 0.432 105 L N 0.754 122.004 121.223 0.045 0.000 2.093 105 L HA -0.045 4.333 4.340 0.064 0.000 0.208 105 L C 2.180 179.059 176.870 0.016 0.000 1.085 105 L CA 1.804 56.674 54.840 0.051 0.000 0.755 105 L CB -0.561 41.549 42.059 0.084 0.000 0.904 105 L HN 0.137 nan 8.230 nan 0.000 0.435 106 A N -0.588 122.234 122.820 0.004 0.000 1.933 106 A HA -0.260 4.099 4.320 0.064 0.000 0.218 106 A C 2.454 179.929 177.584 -0.182 0.000 1.175 106 A CA 1.896 53.865 52.037 -0.114 0.000 0.628 106 A CB -0.642 18.202 19.000 -0.260 0.000 0.814 106 A HN 0.502 nan 8.150 nan 0.000 0.444 107 K N -0.112 120.207 120.400 -0.135 0.000 2.097 107 K HA -0.202 4.156 4.320 0.064 0.000 0.206 107 K C 1.855 178.400 176.600 -0.092 0.000 1.049 107 K CA 1.713 57.926 56.287 -0.123 0.000 0.933 107 K CB -0.191 32.261 32.500 -0.080 0.000 0.717 107 K HN 0.655 nan 8.250 nan 0.000 0.442 108 E N -0.105 120.059 120.200 -0.060 0.000 2.077 108 E HA -0.196 4.193 4.350 0.064 0.000 0.193 108 E C 1.960 178.518 176.600 -0.069 0.000 0.989 108 E CA 1.177 57.550 56.400 -0.046 0.000 0.800 108 E CB -0.114 29.576 29.700 -0.016 0.000 0.746 108 E HN 0.423 nan 8.360 nan 0.000 0.452 109 A N 1.306 124.073 122.820 -0.089 0.000 1.898 109 A HA -0.074 4.284 4.320 0.064 0.000 0.216 109 A C 2.348 179.849 177.584 -0.139 0.000 1.181 109 A CA 1.641 53.604 52.037 -0.124 0.000 0.620 109 A CB -0.524 18.393 19.000 -0.138 0.000 0.819 109 A HN 0.292 nan 8.150 nan 0.000 0.442 110 A N -0.459 122.268 122.820 -0.155 0.000 1.929 110 A HA -0.097 4.261 4.320 0.064 0.000 0.216 110 A C 1.907 179.430 177.584 -0.102 0.000 1.176 110 A CA 1.426 53.367 52.037 -0.161 0.000 0.628 110 A CB -0.478 18.397 19.000 -0.209 0.000 0.816 110 A HN 0.602 nan 8.150 nan 0.000 0.444 111 E N 0.164 120.315 120.200 -0.082 0.000 2.049 111 E HA -0.243 4.146 4.350 0.064 0.000 0.198 111 E C 2.043 178.624 176.600 -0.032 0.000 1.007 111 E CA 1.689 58.061 56.400 -0.047 0.000 0.809 111 E CB -0.189 29.485 29.700 -0.043 0.000 0.749 111 E HN 0.595 nan 8.360 nan 0.000 0.450 112 K N 0.293 120.665 120.400 -0.048 0.000 2.063 112 K HA -0.145 4.213 4.320 0.064 0.000 0.208 112 K C 2.228 178.810 176.600 -0.030 0.000 1.048 112 K CA 1.094 57.356 56.287 -0.041 0.000 0.928 112 K CB -0.195 32.267 32.500 -0.062 0.000 0.713 112 K HN 0.059 nan 8.250 nan 0.000 0.442 113 A N 1.816 124.605 122.820 -0.052 0.000 1.865 113 A HA -0.178 4.180 4.320 0.064 0.000 0.217 113 A C 2.210 179.821 177.584 0.044 0.000 1.191 113 A CA 1.493 53.507 52.037 -0.038 0.000 0.623 113 A CB -0.726 18.211 19.000 -0.105 0.000 0.826 113 A HN 0.185 nan 8.150 nan 0.000 0.444 114 I N -0.195 120.409 120.570 0.056 0.000 2.151 114 I HA -0.300 3.909 4.170 0.064 0.000 0.243 114 I C 2.592 178.821 176.117 0.187 0.000 1.080 114 I CA 1.835 63.255 61.300 0.201 0.000 1.339 114 I CB -0.298 37.794 38.000 0.152 0.000 1.039 114 I HN 0.274 nan 8.210 nan 0.000 0.409 115 K N 1.492 121.940 120.400 0.079 0.000 2.032 115 K HA -0.270 4.088 4.320 0.064 0.000 0.209 115 K C 1.969 178.595 176.600 0.045 0.000 1.048 115 K CA 2.066 58.377 56.287 0.039 0.000 0.927 115 K CB -0.380 32.125 32.500 0.008 0.000 0.712 115 K HN 0.452 nan 8.250 nan 0.000 0.441 116 E N -0.887 119.348 120.200 0.057 0.000 2.077 116 E HA -0.203 4.186 4.350 0.064 0.000 0.193 116 E C 1.902 178.570 176.600 0.114 0.000 0.989 116 E CA 1.282 57.716 56.400 0.056 0.000 0.800 116 E CB -0.396 29.326 29.700 0.036 0.000 0.746 116 E HN 0.442 nan 8.360 nan 0.000 0.452 117 W N 0.654 121.927 121.300 -0.045 0.000 2.342 117 W HA -0.113 4.588 4.660 0.069 0.000 0.297 117 W C 1.546 178.043 176.519 -0.036 0.000 1.213 117 W CA 2.660 59.981 57.345 -0.039 0.000 1.251 117 W CB -0.435 29.002 29.460 -0.038 0.000 1.136 117 W HN 0.339 nan 8.180 nan 0.000 0.526 118 G N 0.087 108.837 108.800 -0.084 0.000 2.225 118 G HA2 -0.301 3.697 3.960 0.064 0.000 0.254 118 G HA3 -0.301 3.697 3.960 0.064 0.000 0.254 118 G C 0.753 175.417 174.900 -0.392 0.000 0.988 118 G CA 0.247 45.219 45.100 -0.214 0.000 0.625 118 G HN 0.387 nan 8.290 nan 0.000 0.527 119 R N 0.818 120.841 120.500 -0.796 0.000 2.596 119 R HA 0.523 4.901 4.340 0.064 0.000 0.267 119 R C -2.377 173.580 176.300 -0.573 0.000 1.026 119 R CA -1.637 53.910 56.100 -0.922 0.000 1.087 119 R CB 0.662 29.921 30.300 -1.735 0.000 1.132 119 R HN 0.102 nan 8.270 nan 0.000 0.531 120 P HA 0.110 nan 4.420 nan 0.000 0.274 120 P C -0.181 177.121 177.300 0.002 0.000 1.231 120 P CA -0.273 62.748 63.100 -0.133 0.000 0.790 120 P CB 0.658 32.302 31.700 -0.094 0.000 0.951 121 K N 0.624 121.065 120.400 0.069 0.000 2.152 121 K HA -0.127 4.232 4.320 0.064 0.000 0.206 121 K C 1.788 178.458 176.600 0.116 0.000 1.048 121 K CA 1.881 58.249 56.287 0.134 0.000 0.933 121 K CB -0.423 32.113 32.500 0.061 0.000 0.721 121 K HN 0.563 nan 8.250 nan 0.000 0.447 122 S N 0.837 116.575 115.700 0.063 0.000 2.537 122 S HA -0.077 4.431 4.470 0.064 0.000 0.240 122 S C 1.254 175.899 174.600 0.076 0.000 0.981 122 S CA 0.830 59.058 58.200 0.046 0.000 0.948 122 S CB -0.024 63.186 63.200 0.016 0.000 0.759 122 S HN 0.188 nan 8.310 nan 0.000 0.531 123 E N 0.649 120.939 120.200 0.151 0.000 2.476 123 E HA 0.286 4.674 4.350 0.064 0.000 0.199 123 E C 0.290 177.054 176.600 0.272 0.000 1.021 123 E CA -0.188 56.342 56.400 0.216 0.000 0.907 123 E CB 0.064 29.898 29.700 0.224 0.000 0.974 123 E HN 0.520 nan 8.360 nan 0.000 0.489 124 I N 2.649 123.351 120.570 0.220 0.000 2.598 124 I HA -0.061 4.148 4.170 0.064 0.000 0.284 124 I C 1.681 177.809 176.117 0.019 0.000 1.140 124 I CA 0.715 62.048 61.300 0.054 0.000 1.420 124 I CB 0.749 38.748 38.000 -0.002 0.000 1.387 124 I HN 0.007 nan 8.210 nan 0.000 0.553 125 T N 2.408 116.967 114.554 0.009 0.000 3.000 125 T HA 0.141 4.529 4.350 0.064 0.000 0.248 125 T C 0.458 174.986 174.700 -0.287 0.000 1.034 125 T CA 0.185 62.226 62.100 -0.099 0.000 1.060 125 T CB 0.135 68.974 68.868 -0.048 0.000 0.983 125 T HN 0.597 nan 8.240 nan 0.000 0.482 126 H N -0.041 119.001 119.070 -0.047 0.000 2.821 126 H HA 0.757 5.355 4.556 0.069 0.000 0.373 126 H C -1.597 173.690 175.328 -0.067 0.000 1.165 126 H CA -0.998 55.022 56.048 -0.046 0.000 1.154 126 H CB 1.995 31.732 29.762 -0.043 0.000 1.765 126 H HN 0.155 nan 8.280 nan 0.000 0.549 127 L N 2.337 123.607 121.223 0.079 0.000 2.376 127 L HA 0.589 4.968 4.340 0.064 0.000 0.275 127 L C -1.574 175.323 176.870 0.043 0.000 0.987 127 L CA -0.609 54.241 54.840 0.016 0.000 0.828 127 L CB 1.414 43.464 42.059 -0.015 0.000 1.249 127 L HN 0.493 nan 8.230 nan 0.000 0.409 128 V N 5.970 125.897 119.914 0.021 0.000 2.409 128 V HA 0.523 4.682 4.120 0.064 0.000 0.291 128 V C -1.013 175.136 176.094 0.091 0.000 1.020 128 V CA -0.467 61.857 62.300 0.039 0.000 0.848 128 V CB 1.357 33.184 31.823 0.006 0.000 0.990 128 V HN 0.610 nan 8.190 nan 0.000 0.430 129 F N 6.661 126.550 119.950 -0.102 0.000 2.536 129 F HA 0.720 5.284 4.527 0.061 0.000 0.322 129 F C -0.115 175.600 175.800 -0.141 0.000 1.144 129 F CA -1.689 56.239 58.000 -0.121 0.000 0.924 129 F CB 1.287 40.214 39.000 -0.121 0.000 1.181 129 F HN 0.669 nan 8.300 nan 0.000 0.438 130 C N 3.361 122.689 119.300 0.046 0.000 2.435 130 C HA 0.959 5.458 4.460 0.064 0.000 0.333 130 C C -0.376 174.436 174.990 -0.295 0.000 1.202 130 C CA -0.567 58.324 59.018 -0.212 0.000 1.830 130 C CB 0.860 28.544 27.740 -0.093 0.000 2.326 130 C HN 0.979 nan 8.230 nan 0.000 0.507 131 S N 1.265 116.779 115.700 -0.309 0.000 2.543 131 S HA 0.495 5.003 4.470 0.064 0.000 0.274 131 S C 0.341 174.909 174.600 -0.054 0.000 1.149 131 S CA -0.712 57.389 58.200 -0.165 0.000 0.866 131 S CB 1.031 64.111 63.200 -0.199 0.000 1.111 131 S HN 0.799 nan 8.310 nan 0.000 0.457 132 I N 1.937 122.459 120.570 -0.081 0.000 2.361 132 I HA -0.059 4.149 4.170 0.064 0.000 0.251 132 I C 0.937 177.106 176.117 0.088 0.000 1.133 132 I CA 0.955 62.195 61.300 -0.099 0.000 1.413 132 I CB -0.092 37.707 38.000 -0.334 0.000 1.073 132 I HN 0.386 nan 8.210 nan 0.000 0.424 133 S N -0.748 115.013 115.700 0.102 0.000 2.704 133 S HA 0.657 5.166 4.470 0.064 0.000 0.305 133 S C 0.559 175.245 174.600 0.143 0.000 1.107 133 S CA -0.052 58.235 58.200 0.144 0.000 0.993 133 S CB 1.795 65.063 63.200 0.114 0.000 1.110 133 S HN 0.463 nan 8.310 nan 0.000 0.534 134 G N 0.778 109.617 108.800 0.066 0.000 2.164 134 G HA2 -0.177 3.822 3.960 0.064 0.000 0.212 134 G HA3 -0.177 3.822 3.960 0.064 0.000 0.212 134 G C -0.193 174.695 174.900 -0.020 0.000 1.031 134 G CA -0.594 44.544 45.100 0.065 0.000 0.730 134 G HN 0.584 nan 8.290 nan 0.000 0.501 135 I N 0.773 121.148 120.570 -0.325 0.000 2.533 135 I HA 0.448 4.656 4.170 0.064 0.000 0.284 135 I C 0.431 176.425 176.117 -0.204 0.000 1.109 135 I CA 0.372 61.313 61.300 -0.600 0.000 1.412 135 I CB 1.043 38.660 38.000 -0.637 0.000 1.396 135 I HN 0.292 nan 8.210 nan 0.000 0.543 136 D N 6.196 126.548 120.400 -0.081 0.000 2.671 136 D HA 0.505 5.184 4.640 0.064 0.000 0.273 136 D C -1.359 174.963 176.300 0.037 0.000 1.264 136 D CA -0.584 53.408 54.000 -0.013 0.000 0.788 136 D CB 1.533 42.340 40.800 0.011 0.000 1.324 136 D HN 0.296 nan 8.370 nan 0.000 0.424 137 M N 2.003 121.611 119.600 0.012 0.000 2.204 137 M HA 0.453 4.971 4.480 0.064 0.000 0.293 137 M C -2.299 173.973 176.300 -0.048 0.000 0.994 137 M CA -1.550 53.752 55.300 0.005 0.000 0.925 137 M CB 1.749 34.349 32.600 0.001 0.000 1.577 137 M HN 0.234 nan 8.290 nan 0.000 0.439 138 P HA 0.246 nan 4.420 nan 0.000 0.269 138 P C 0.177 177.509 177.300 0.054 0.000 1.217 138 P CA -0.214 62.823 63.100 -0.104 0.000 0.783 138 P CB 0.461 31.888 31.700 -0.456 0.000 0.898 139 G N -0.219 108.670 108.800 0.149 0.000 2.525 139 G HA2 0.405 4.403 3.960 0.064 0.000 0.287 139 G HA3 0.405 4.403 3.960 0.064 0.000 0.287 139 G C 0.897 175.953 174.900 0.259 0.000 1.350 139 G CA -0.123 45.127 45.100 0.251 0.000 1.039 139 G HN 0.504 nan 8.290 nan 0.000 0.513 140 A N -0.395 122.570 122.820 0.243 0.000 2.015 140 A HA -0.037 4.321 4.320 0.064 0.000 0.219 140 A C 1.991 179.798 177.584 0.371 0.000 1.163 140 A CA 2.131 54.319 52.037 0.252 0.000 0.646 140 A CB -0.498 18.584 19.000 0.137 0.000 0.806 140 A HN 0.693 nan 8.150 nan 0.000 0.448 141 D N -1.164 119.407 120.400 0.286 0.000 2.117 141 D HA -0.259 4.420 4.640 0.064 0.000 0.197 141 D C 1.793 178.211 176.300 0.198 0.000 0.987 141 D CA 1.625 55.823 54.000 0.329 0.000 0.829 141 D CB -0.829 40.081 40.800 0.184 0.000 0.961 141 D HN 0.577 nan 8.370 nan 0.000 0.460 142 Y N 1.649 122.007 120.300 0.096 0.000 2.181 142 Y HA -0.087 4.501 4.550 0.064 0.000 0.288 142 Y C 2.567 178.504 175.900 0.061 0.000 1.146 142 Y CA 1.803 59.941 58.100 0.064 0.000 1.164 142 Y CB -0.100 38.394 38.460 0.057 0.000 0.982 142 Y HN -0.203 nan 8.280 nan 0.000 0.515 143 R N -0.465 120.128 120.500 0.155 0.000 2.092 143 R HA -0.122 4.257 4.340 0.064 0.000 0.231 143 R C 2.122 178.399 176.300 -0.039 0.000 1.119 143 R CA 1.374 57.506 56.100 0.053 0.000 0.970 143 R CB -0.575 29.823 30.300 0.163 0.000 0.864 143 R HN 0.376 nan 8.270 nan 0.000 0.440 144 L N 0.664 121.890 121.223 0.006 0.000 2.027 144 L HA -0.049 4.329 4.340 0.064 0.000 0.206 144 L C 2.174 178.958 176.870 -0.144 0.000 1.074 144 L CA 2.025 56.807 54.840 -0.096 0.000 0.745 144 L CB -0.745 41.177 42.059 -0.229 0.000 0.898 144 L HN 0.132 nan 8.230 nan 0.000 0.433 145 A N -1.554 121.179 122.820 -0.144 0.000 1.933 145 A HA -0.193 4.166 4.320 0.064 0.000 0.218 145 A C 2.241 179.713 177.584 -0.187 0.000 1.175 145 A CA 2.283 54.226 52.037 -0.156 0.000 0.628 145 A CB -1.186 17.732 19.000 -0.137 0.000 0.814 145 A HN 0.541 nan 8.150 nan 0.000 0.444 146 T N 0.339 114.730 114.554 -0.273 0.000 2.737 146 T HA -0.032 4.356 4.350 0.064 0.000 0.265 146 T C 1.807 176.422 174.700 -0.142 0.000 1.038 146 T CA 1.287 63.233 62.100 -0.256 0.000 1.144 146 T CB -0.356 68.276 68.868 -0.393 0.000 0.866 146 T HN 0.354 nan 8.240 nan 0.000 0.434 147 L N 0.389 121.542 121.223 -0.117 0.000 2.079 147 L HA -0.035 4.343 4.340 0.064 0.000 0.210 147 L C 2.206 179.032 176.870 -0.073 0.000 1.081 147 L CA 1.154 55.949 54.840 -0.076 0.000 0.752 147 L CB -0.421 41.601 42.059 -0.061 0.000 0.896 147 L HN 0.267 nan 8.230 nan 0.000 0.433 148 L N -0.816 120.353 121.223 -0.090 0.000 2.509 148 L HA 0.117 4.495 4.340 0.064 0.000 0.222 148 L C 1.392 178.226 176.870 -0.060 0.000 1.123 148 L CA 0.468 55.263 54.840 -0.076 0.000 0.856 148 L CB -0.316 41.687 42.059 -0.093 0.000 0.985 148 L HN 0.450 nan 8.230 nan 0.000 0.456 149 G N 0.974 109.734 108.800 -0.067 0.000 2.221 149 G HA2 -0.278 3.720 3.960 0.064 0.000 0.265 149 G HA3 -0.278 3.720 3.960 0.064 0.000 0.265 149 G C 0.262 175.135 174.900 -0.046 0.000 1.041 149 G CA -0.151 44.916 45.100 -0.053 0.000 0.807 149 G HN 0.225 nan 8.290 nan 0.000 0.502 150 L N 0.054 121.241 121.223 -0.060 0.000 2.483 150 L HA 0.239 4.617 4.340 0.064 0.000 0.276 150 L C -1.181 175.663 176.870 -0.042 0.000 1.213 150 L CA -1.574 53.238 54.840 -0.047 0.000 0.843 150 L CB 0.044 42.067 42.059 -0.061 0.000 1.107 150 L HN -0.014 nan 8.230 nan 0.000 0.487 151 P HA 0.015 nan 4.420 nan 0.000 0.267 151 P C 0.760 178.043 177.300 -0.028 0.000 1.200 151 P CA -0.139 62.947 63.100 -0.023 0.000 0.772 151 P CB 0.519 32.209 31.700 -0.016 0.000 0.855 152 L N 0.975 122.186 121.223 -0.019 0.000 2.349 152 L HA -0.163 4.216 4.340 0.064 0.000 0.220 152 L C 1.888 178.752 176.870 -0.009 0.000 1.130 152 L CA 1.446 56.281 54.840 -0.008 0.000 0.791 152 L CB -0.803 41.259 42.059 0.006 0.000 0.918 152 L HN 0.462 nan 8.230 nan 0.000 0.444 153 T N -1.045 113.496 114.554 -0.021 0.000 3.081 153 T HA 0.079 4.467 4.350 0.064 0.000 0.255 153 T C 0.832 175.494 174.700 -0.063 0.000 1.113 153 T CA -0.074 62.006 62.100 -0.033 0.000 1.082 153 T CB 0.089 68.939 68.868 -0.030 0.000 0.939 153 T HN -0.092 nan 8.240 nan 0.000 0.506 154 V N 4.171 124.047 119.914 -0.063 0.000 2.557 154 V HA 0.018 4.176 4.120 0.064 0.000 0.301 154 V C 0.437 176.476 176.094 -0.093 0.000 1.026 154 V CA -0.454 61.790 62.300 -0.094 0.000 1.137 154 V CB 0.061 31.846 31.823 -0.064 0.000 0.917 154 V HN 0.455 nan 8.190 nan 0.000 0.484 155 N N 6.538 125.136 118.700 -0.170 0.000 2.431 155 N HA 0.198 4.976 4.740 0.064 0.000 0.265 155 N C -0.063 175.449 175.510 0.003 0.000 1.184 155 N CA 0.033 53.028 53.050 -0.092 0.000 0.943 155 N CB 0.726 39.132 38.487 -0.136 0.000 1.080 155 N HN 0.573 nan 8.380 nan 0.000 0.477 156 R N 1.370 121.887 120.500 0.029 0.000 2.474 156 R HA 0.547 4.925 4.340 0.064 0.000 0.295 156 R C -0.667 175.666 176.300 0.054 0.000 0.980 156 R CA -0.903 55.226 56.100 0.048 0.000 0.934 156 R CB 1.411 31.745 30.300 0.058 0.000 1.101 156 R HN 0.323 nan 8.270 nan 0.000 0.469 157 L N 3.154 124.407 121.223 0.051 0.000 2.482 157 L HA 0.409 4.788 4.340 0.064 0.000 0.269 157 L C -1.457 175.409 176.870 -0.006 0.000 0.967 157 L CA -0.620 54.236 54.840 0.026 0.000 0.851 157 L CB 1.847 43.923 42.059 0.029 0.000 1.242 157 L HN 0.589 nan 8.230 nan 0.000 0.404 158 M N 5.929 125.485 119.600 -0.073 0.000 2.238 158 M HA 0.625 5.143 4.480 0.064 0.000 0.350 158 M C -1.437 174.697 176.300 -0.276 0.000 1.138 158 M CA 0.035 55.188 55.300 -0.245 0.000 1.040 158 M CB 1.026 33.396 32.600 -0.384 0.000 1.639 158 M HN 0.497 nan 8.290 nan 0.000 0.451 159 I N 6.158 126.532 120.570 -0.327 0.000 2.437 159 I HA 0.301 4.510 4.170 0.064 0.000 0.279 159 I C -1.445 174.535 176.117 -0.229 0.000 1.028 159 I CA -0.297 60.882 61.300 -0.202 0.000 1.142 159 I CB 0.683 38.618 38.000 -0.108 0.000 1.266 159 I HN 0.518 nan 8.210 nan 0.000 0.461 160 Y N 3.900 124.156 120.300 -0.073 0.000 2.334 160 Y HA 0.335 4.925 4.550 0.066 0.000 0.328 160 Y C 1.427 177.320 175.900 -0.012 0.000 1.130 160 Y CA -0.694 57.371 58.100 -0.059 0.000 1.163 160 Y CB 1.671 40.125 38.460 -0.010 0.000 1.207 160 Y HN 0.631 nan 8.280 nan 0.000 0.471 161 S N 0.732 116.542 115.700 0.184 0.000 3.490 161 S HA -0.173 4.335 4.470 0.064 0.000 0.301 161 S C -0.278 174.347 174.600 0.042 0.000 1.233 161 S CA 0.387 58.672 58.200 0.143 0.000 0.914 161 S CB -1.119 62.298 63.200 0.361 0.000 1.047 161 S HN 0.599 nan 8.310 nan 0.000 0.602 162 Q N 0.287 120.061 119.800 -0.043 0.000 2.230 162 Q HA 0.763 5.141 4.340 0.064 0.000 0.248 162 Q C 0.765 176.618 176.000 -0.245 0.000 0.915 162 Q CA 0.327 56.062 55.803 -0.113 0.000 0.900 162 Q CB 1.291 29.939 28.738 -0.151 0.000 1.229 162 Q HN 0.428 nan 8.270 nan 0.000 0.439 163 A N 1.019 123.692 122.820 -0.244 0.000 2.311 163 A HA 0.017 4.375 4.320 0.064 0.000 0.269 163 A C 1.275 178.626 177.584 -0.389 0.000 1.514 163 A CA 0.115 51.998 52.037 -0.256 0.000 0.827 163 A CB -0.497 18.492 19.000 -0.019 0.000 1.358 163 A HN 0.930 nan 8.150 nan 0.000 0.549 164 C N -0.388 118.734 119.300 -0.297 0.000 2.432 164 C HA -0.031 4.467 4.460 0.064 0.000 0.280 164 C C 2.243 176.901 174.990 -0.553 0.000 1.353 164 C CA 1.015 59.768 59.018 -0.442 0.000 1.766 164 C CB -1.752 25.706 27.740 -0.470 0.000 1.924 164 C HN 0.860 nan 8.230 nan 0.000 0.509 165 H N -0.365 118.475 119.070 -0.384 0.000 2.559 165 H HA 0.018 4.609 4.556 0.060 0.000 0.273 165 H C 1.889 177.099 175.328 -0.198 0.000 1.000 165 H CA 0.779 56.640 56.048 -0.311 0.000 1.195 165 H CB -0.592 29.065 29.762 -0.175 0.000 1.368 165 H HN 0.361 nan 8.280 nan 0.000 0.592 166 M N 2.240 121.492 119.600 -0.581 0.000 2.213 166 M HA 0.032 4.551 4.480 0.064 0.000 0.263 166 M C 2.435 178.655 176.300 -0.135 0.000 1.062 166 M CA 1.309 56.398 55.300 -0.350 0.000 1.105 166 M CB -0.799 31.603 32.600 -0.330 0.000 1.385 166 M HN 0.356 nan 8.290 nan 0.000 0.417 167 G N -0.590 108.144 108.800 -0.110 0.000 2.491 167 G HA2 -0.238 3.761 3.960 0.064 0.000 0.218 167 G HA3 -0.238 3.761 3.960 0.064 0.000 0.218 167 G C 1.563 176.450 174.900 -0.021 0.000 1.180 167 G CA 1.304 46.433 45.100 0.049 0.000 0.774 167 G HN 0.652 nan 8.290 nan 0.000 0.562 168 A N 1.037 123.781 122.820 -0.127 0.000 1.902 168 A HA 0.277 4.635 4.320 0.064 0.000 0.217 168 A C 2.813 180.380 177.584 -0.028 0.000 1.181 168 A CA 2.304 54.279 52.037 -0.104 0.000 0.623 168 A CB -0.792 18.150 19.000 -0.097 0.000 0.818 168 A HN 0.930 nan 8.150 nan 0.000 0.443 169 A N -0.728 122.084 122.820 -0.015 0.000 2.019 169 A HA -0.092 4.267 4.320 0.064 0.000 0.219 169 A C 2.173 179.766 177.584 0.014 0.000 1.164 169 A CA 1.632 53.675 52.037 0.010 0.000 0.644 169 A CB -0.545 18.466 19.000 0.018 0.000 0.805 169 A HN 0.539 nan 8.150 nan 0.000 0.449 170 M N -0.759 118.861 119.600 0.033 0.000 2.296 170 M HA -0.056 4.463 4.480 0.064 0.000 0.265 170 M C 1.826 178.156 176.300 0.050 0.000 1.064 170 M CA 1.085 56.414 55.300 0.048 0.000 1.109 170 M CB -0.401 32.250 32.600 0.086 0.000 1.396 170 M HN 0.405 nan 8.290 nan 0.000 0.430 171 L N -0.838 120.424 121.223 0.064 0.000 2.156 171 L HA -0.143 4.236 4.340 0.064 0.000 0.208 171 L C 2.587 179.465 176.870 0.013 0.000 1.095 171 L CA 0.871 55.738 54.840 0.046 0.000 0.770 171 L CB -0.606 41.480 42.059 0.044 0.000 0.914 171 L HN 0.294 nan 8.230 nan 0.000 0.439 172 R N 0.858 121.363 120.500 0.008 0.000 2.096 172 R HA -0.151 4.227 4.340 0.064 0.000 0.235 172 R C 2.200 178.497 176.300 -0.006 0.000 1.127 172 R CA 1.414 57.514 56.100 0.000 0.000 0.968 172 R CB -0.153 30.150 30.300 0.004 0.000 0.861 172 R HN 0.286 nan 8.270 nan 0.000 0.440 173 I N 0.386 120.952 120.570 -0.007 0.000 2.193 173 I HA -0.166 4.042 4.170 0.064 0.000 0.240 173 I C 2.511 178.603 176.117 -0.043 0.000 1.084 173 I CA 1.191 62.479 61.300 -0.020 0.000 1.365 173 I CB -0.369 37.622 38.000 -0.015 0.000 1.064 173 I HN 0.273 nan 8.210 nan 0.000 0.410 174 A N 0.609 123.405 122.820 -0.042 0.000 1.972 174 A HA -0.267 4.092 4.320 0.064 0.000 0.219 174 A C 2.352 179.894 177.584 -0.069 0.000 1.169 174 A CA 1.809 53.803 52.037 -0.072 0.000 0.635 174 A CB -0.598 18.370 19.000 -0.053 0.000 0.810 174 A HN 0.374 nan 8.150 nan 0.000 0.446 175 K N -0.398 119.980 120.400 -0.037 0.000 2.044 175 K HA -0.253 4.105 4.320 0.064 0.000 0.210 175 K C 1.194 177.771 176.600 -0.039 0.000 1.049 175 K CA 2.018 58.289 56.287 -0.026 0.000 0.927 175 K CB -0.233 32.261 32.500 -0.010 0.000 0.713 175 K HN 0.409 nan 8.250 nan 0.000 0.443 176 D N 0.590 120.962 120.400 -0.047 0.000 2.162 176 D HA -0.080 4.599 4.640 0.064 0.000 0.203 176 D C 2.054 178.307 176.300 -0.079 0.000 0.967 176 D CA 0.790 54.761 54.000 -0.048 0.000 0.840 176 D CB -0.092 40.686 40.800 -0.036 0.000 0.972 176 D HN 0.241 nan 8.370 nan 0.000 0.482 177 L N 0.660 121.801 121.223 -0.136 0.000 2.042 177 L HA -0.152 4.227 4.340 0.064 0.000 0.210 177 L C 2.497 179.234 176.870 -0.221 0.000 1.076 177 L CA 1.376 56.061 54.840 -0.259 0.000 0.749 177 L CB -0.564 41.212 42.059 -0.471 0.000 0.893 177 L HN -0.014 nan 8.230 nan 0.000 0.432 178 A N -0.119 122.610 122.820 -0.153 0.000 1.898 178 A HA -0.135 4.223 4.320 0.064 0.000 0.214 178 A C 2.154 179.715 177.584 -0.038 0.000 1.183 178 A CA 1.078 53.062 52.037 -0.087 0.000 0.622 178 A CB -0.299 18.660 19.000 -0.069 0.000 0.824 178 A HN 0.414 nan 8.150 nan 0.000 0.444 179 E N -0.530 119.650 120.200 -0.033 0.000 2.152 179 E HA -0.143 4.245 4.350 0.064 0.000 0.192 179 E C 1.374 177.970 176.600 -0.007 0.000 0.983 179 E CA 1.055 57.448 56.400 -0.011 0.000 0.818 179 E CB -0.117 29.580 29.700 -0.005 0.000 0.758 179 E HN 0.584 nan 8.360 nan 0.000 0.467 180 N N 0.451 119.141 118.700 -0.017 0.000 2.336 180 N HA -0.006 4.772 4.740 0.064 0.000 0.189 180 N C -0.777 174.737 175.510 0.007 0.000 1.113 180 N CA 0.197 53.243 53.050 -0.007 0.000 0.858 180 N CB 0.478 38.957 38.487 -0.014 0.000 0.970 180 N HN -0.030 nan 8.380 nan 0.000 0.471 181 N N 0.894 119.601 118.700 0.012 0.000 2.576 181 N HA 0.072 4.850 4.740 0.064 0.000 0.269 181 N C -1.204 174.335 175.510 0.048 0.000 1.058 181 N CA -0.417 52.659 53.050 0.043 0.000 0.860 181 N CB 1.598 40.138 38.487 0.089 0.000 1.249 181 N HN 0.137 nan 8.380 nan 0.000 0.525 182 R N 0.754 121.279 120.500 0.041 0.000 2.486 182 R HA -0.039 4.339 4.340 0.064 0.000 0.304 182 R C 1.060 177.392 176.300 0.053 0.000 0.913 182 R CA 1.760 57.885 56.100 0.041 0.000 1.124 182 R CB -0.212 30.109 30.300 0.034 0.000 0.891 182 R HN 0.877 nan 8.270 nan 0.000 0.410 183 G N 2.173 111.008 108.800 0.058 0.000 2.179 183 G HA2 -0.346 3.652 3.960 0.064 0.000 0.260 183 G HA3 -0.346 3.652 3.960 0.064 0.000 0.260 183 G C 0.182 175.137 174.900 0.093 0.000 0.977 183 G CA 0.157 45.301 45.100 0.073 0.000 0.641 183 G HN 0.958 nan 8.290 nan 0.000 0.533 184 A N 0.328 123.205 122.820 0.096 0.000 2.511 184 A HA 0.596 4.954 4.320 0.064 0.000 0.242 184 A C 0.671 178.305 177.584 0.082 0.000 1.069 184 A CA 0.486 52.605 52.037 0.136 0.000 0.763 184 A CB 0.254 19.350 19.000 0.161 0.000 1.001 184 A HN 0.375 nan 8.150 nan 0.000 0.498 185 R N 2.057 122.607 120.500 0.082 0.000 2.451 185 R HA 0.419 4.797 4.340 0.064 0.000 0.307 185 R C -1.526 174.724 176.300 -0.084 0.000 0.965 185 R CA -0.562 55.502 56.100 -0.060 0.000 0.865 185 R CB 1.474 31.722 30.300 -0.086 0.000 1.174 185 R HN 0.444 nan 8.270 nan 0.000 0.455 186 V N 4.702 124.531 119.914 -0.142 0.000 2.350 186 V HA 0.238 4.397 4.120 0.064 0.000 0.276 186 V C 0.170 176.145 176.094 -0.198 0.000 1.028 186 V CA -0.940 61.293 62.300 -0.111 0.000 0.860 186 V CB 1.408 33.157 31.823 -0.123 0.000 0.990 186 V HN 0.464 nan 8.190 nan 0.000 0.453 187 L N 7.391 128.505 121.223 -0.182 0.000 2.369 187 L HA 0.392 4.770 4.340 0.064 0.000 0.279 187 L C -0.141 176.630 176.870 -0.165 0.000 1.108 187 L CA 0.676 55.390 54.840 -0.211 0.000 0.852 187 L CB 0.966 42.909 42.059 -0.194 0.000 1.169 187 L HN 0.448 nan 8.230 nan 0.000 0.452 188 V N 6.309 126.110 119.914 -0.189 0.000 2.398 188 V HA 0.593 4.751 4.120 0.064 0.000 0.286 188 V C -0.397 175.539 176.094 -0.264 0.000 1.026 188 V CA -0.521 61.676 62.300 -0.171 0.000 0.868 188 V CB 1.801 33.542 31.823 -0.137 0.000 0.982 188 V HN 0.539 nan 8.190 nan 0.000 0.443 189 V N 3.689 123.484 119.914 -0.198 0.000 2.686 189 V HA 0.863 5.021 4.120 0.064 0.000 0.306 189 V C -0.061 176.040 176.094 0.012 0.000 1.065 189 V CA -0.638 61.523 62.300 -0.232 0.000 0.894 189 V CB 1.870 33.444 31.823 -0.415 0.000 1.004 189 V HN 0.960 nan 8.190 nan 0.000 0.424 190 A N 2.743 125.541 122.820 -0.036 0.000 2.350 190 A HA 0.884 5.243 4.320 0.064 0.000 0.324 190 A C -0.769 176.925 177.584 0.183 0.000 1.118 190 A CA -0.525 51.592 52.037 0.135 0.000 0.783 190 A CB 1.665 20.756 19.000 0.151 0.000 1.236 190 A HN 1.216 nan 8.150 nan 0.000 0.457 191 C N 2.293 121.740 119.300 0.244 0.000 2.701 191 C HA 0.789 5.288 4.460 0.064 0.000 0.336 191 C C -1.669 173.394 174.990 0.122 0.000 1.123 191 C CA -0.413 58.736 59.018 0.217 0.000 1.326 191 C CB 1.117 29.060 27.740 0.339 0.000 1.833 191 C HN 0.892 nan 8.230 nan 0.000 0.473 192 E N 4.750 125.006 120.200 0.094 0.000 2.275 192 E HA 0.594 4.982 4.350 0.064 0.000 0.270 192 E C -1.328 175.311 176.600 0.064 0.000 0.882 192 E CA -0.339 56.086 56.400 0.042 0.000 0.758 192 E CB 2.289 31.984 29.700 -0.010 0.000 1.195 192 E HN 0.707 nan 8.360 nan 0.000 0.419 193 I N 1.420 122.024 120.570 0.058 0.000 2.500 193 I HA 0.090 4.298 4.170 0.064 0.000 0.286 193 I C 0.972 177.147 176.117 0.096 0.000 1.063 193 I CA -0.500 60.851 61.300 0.085 0.000 1.062 193 I CB 2.052 40.089 38.000 0.062 0.000 1.223 193 I HN 0.475 nan 8.210 nan 0.000 0.435 194 T N 1.641 116.269 114.554 0.125 0.000 3.496 194 T HA 0.022 4.410 4.350 0.064 0.000 0.253 194 T C 1.410 176.252 174.700 0.236 0.000 1.134 194 T CA -0.055 62.143 62.100 0.163 0.000 0.993 194 T CB -0.256 68.731 68.868 0.199 0.000 1.018 194 T HN 0.375 nan 8.240 nan 0.000 0.571 195 V N 0.913 120.948 119.914 0.201 0.000 2.469 195 V HA -0.080 4.078 4.120 0.064 0.000 0.251 195 V C 2.398 178.647 176.094 0.259 0.000 1.064 195 V CA 1.482 63.912 62.300 0.216 0.000 1.066 195 V CB -0.508 31.408 31.823 0.155 0.000 0.667 195 V HN 0.568 nan 8.190 nan 0.000 0.461 196 L N 0.211 121.596 121.223 0.270 0.000 2.492 196 L HA -0.016 4.362 4.340 0.064 0.000 0.223 196 L C 2.084 179.181 176.870 0.378 0.000 1.132 196 L CA 1.217 56.262 54.840 0.342 0.000 0.850 196 L CB -0.096 42.237 42.059 0.457 0.000 0.966 196 L HN 0.516 nan 8.230 nan 0.000 0.454 197 S N -2.075 113.842 115.700 0.361 0.000 2.578 197 S HA 0.093 4.602 4.470 0.064 0.000 0.228 197 S C 0.411 175.221 174.600 0.351 0.000 1.022 197 S CA -0.524 57.888 58.200 0.353 0.000 0.967 197 S CB -0.235 63.221 63.200 0.425 0.000 0.914 197 S HN 0.121 nan 8.310 nan 0.000 0.515 198 F N 5.292 125.390 119.950 0.246 0.000 2.578 198 F HA 0.394 4.958 4.527 0.063 0.000 0.381 198 F C 0.547 176.476 175.800 0.215 0.000 1.069 198 F CA -0.063 58.085 58.000 0.247 0.000 1.231 198 F CB 0.470 39.614 39.000 0.239 0.000 1.086 198 F HN 0.298 nan 8.300 nan 0.000 0.564 199 R N 4.211 124.468 120.500 -0.405 0.000 2.716 199 R HA 0.600 4.979 4.340 0.064 0.000 0.271 199 R C -0.535 175.541 176.300 -0.373 0.000 1.028 199 R CA -0.897 55.049 56.100 -0.257 0.000 0.883 199 R CB 0.452 30.710 30.300 -0.069 0.000 1.250 199 R HN 0.778 nan 8.270 nan 0.000 0.465 200 G N 1.310 109.957 108.800 -0.256 0.000 2.690 200 G HA2 0.305 4.303 3.960 0.064 0.000 0.239 200 G HA3 0.305 4.303 3.960 0.064 0.000 0.239 200 G C -2.138 172.608 174.900 -0.257 0.000 1.233 200 G CA -0.893 43.991 45.100 -0.360 0.000 0.847 200 G HN 0.516 nan 8.290 nan 0.000 0.588 201 P HA 0.201 nan 4.420 nan 0.000 0.284 201 P C -0.960 176.079 177.300 -0.435 0.000 1.253 201 P CA -0.612 62.243 63.100 -0.409 0.000 0.800 201 P CB 1.560 32.891 31.700 -0.615 0.000 0.961 202 N N 1.064 119.461 118.700 -0.505 0.000 2.352 202 N HA 0.129 4.908 4.740 0.064 0.000 0.291 202 N C 0.777 176.076 175.510 -0.352 0.000 1.040 202 N CA -0.439 52.251 53.050 -0.600 0.000 0.864 202 N CB 1.112 38.817 38.487 -1.303 0.000 1.440 202 N HN 0.070 nan 8.380 nan 0.000 0.483 203 E N 1.532 121.609 120.200 -0.205 0.000 2.164 203 E HA -0.219 4.170 4.350 0.064 0.000 0.206 203 E C 1.675 178.327 176.600 0.086 0.000 1.032 203 E CA 2.059 58.440 56.400 -0.031 0.000 0.832 203 E CB -0.344 29.353 29.700 -0.005 0.000 0.742 203 E HN 0.771 nan 8.360 nan 0.000 0.460 204 G N 0.017 108.812 108.800 -0.008 0.000 2.422 204 G HA2 -0.184 3.814 3.960 0.064 0.000 0.218 204 G HA3 -0.184 3.814 3.960 0.064 0.000 0.218 204 G C 0.387 175.376 174.900 0.148 0.000 1.140 204 G CA 0.609 45.749 45.100 0.065 0.000 0.775 204 G HN 0.144 nan 8.290 nan 0.000 0.545 205 D N -0.800 119.628 120.400 0.046 0.000 2.485 205 D HA 0.334 5.012 4.640 0.064 0.000 0.229 205 D C 0.329 176.684 176.300 0.091 0.000 1.101 205 D CA -0.816 53.240 54.000 0.094 0.000 0.906 205 D CB 0.273 41.118 40.800 0.076 0.000 1.019 205 D HN 0.115 nan 8.370 nan 0.000 0.516 206 F N 1.171 121.156 119.950 0.059 0.000 2.335 206 F HA 0.032 4.597 4.527 0.063 0.000 0.296 206 F C 2.142 178.043 175.800 0.169 0.000 1.091 206 F CA 0.362 58.432 58.000 0.118 0.000 1.399 206 F CB 0.388 39.458 39.000 0.116 0.000 1.067 206 F HN 0.308 nan 8.300 nan 0.000 0.520 207 E N 0.455 120.777 120.200 0.203 0.000 2.118 207 E HA -0.247 4.142 4.350 0.064 0.000 0.195 207 E C 2.348 179.155 176.600 0.345 0.000 0.992 207 E CA 1.187 57.648 56.400 0.102 0.000 0.804 207 E CB -0.332 29.250 29.700 -0.196 0.000 0.741 207 E HN 0.415 nan 8.360 nan 0.000 0.458 208 A N 0.960 123.929 122.820 0.248 0.000 1.929 208 A HA -0.103 4.255 4.320 0.064 0.000 0.216 208 A C 2.123 179.829 177.584 0.202 0.000 1.176 208 A CA 0.712 52.897 52.037 0.247 0.000 0.628 208 A CB -0.349 18.769 19.000 0.198 0.000 0.816 208 A HN 0.140 nan 8.150 nan 0.000 0.444 209 L N -0.271 121.023 121.223 0.120 0.000 2.093 209 L HA -0.045 4.333 4.340 0.064 0.000 0.208 209 L C 2.796 179.822 176.870 0.261 0.000 1.085 209 L CA 1.764 56.644 54.840 0.068 0.000 0.755 209 L CB -0.720 41.273 42.059 -0.110 0.000 0.904 209 L HN 0.374 nan 8.230 nan 0.000 0.435 210 A N -0.779 122.225 122.820 0.306 0.000 1.908 210 A HA -0.133 4.225 4.320 0.064 0.000 0.218 210 A C 2.366 180.034 177.584 0.140 0.000 1.181 210 A CA 1.634 53.834 52.037 0.271 0.000 0.627 210 A CB -1.459 17.775 19.000 0.390 0.000 0.818 210 A HN 0.476 nan 8.150 nan 0.000 0.445 211 G N -1.067 107.879 108.800 0.242 0.000 2.422 211 G HA2 -0.218 3.780 3.960 0.064 0.000 0.218 211 G HA3 -0.218 3.780 3.960 0.064 0.000 0.218 211 G C 1.467 176.518 174.900 0.252 0.000 1.146 211 G CA 1.003 46.264 45.100 0.268 0.000 0.769 211 G HN 0.484 nan 8.290 nan 0.000 0.547 212 Q N 0.485 120.400 119.800 0.192 0.000 2.170 212 Q HA 0.034 4.412 4.340 0.064 0.000 0.203 212 Q C 2.713 178.761 176.000 0.080 0.000 0.976 212 Q CA 1.361 57.225 55.803 0.101 0.000 0.858 212 Q CB -0.541 28.058 28.738 -0.232 0.000 0.907 212 Q HN 0.507 nan 8.270 nan 0.000 0.433 213 A N -0.183 122.693 122.820 0.092 0.000 2.030 213 A HA 0.193 4.552 4.320 0.064 0.000 0.215 213 A C 2.080 179.509 177.584 -0.259 0.000 1.164 213 A CA 1.153 53.118 52.037 -0.121 0.000 0.697 213 A CB -0.179 18.759 19.000 -0.104 0.000 0.827 213 A HN 0.399 nan 8.150 nan 0.000 0.457 214 G N -1.685 106.961 108.800 -0.257 0.000 2.850 214 G HA2 0.365 4.363 3.960 0.064 0.000 0.211 214 G HA3 0.365 4.363 3.960 0.064 0.000 0.211 214 G C 0.046 174.750 174.900 -0.327 0.000 1.124 214 G CA -0.210 44.696 45.100 -0.324 0.000 0.769 214 G HN 0.222 nan 8.290 nan 0.000 0.535 215 F N 1.306 121.232 119.950 -0.039 0.000 2.396 215 F HA 0.643 5.208 4.527 0.062 0.000 0.343 215 F C 0.877 176.637 175.800 -0.067 0.000 1.104 215 F CA -0.991 56.992 58.000 -0.028 0.000 1.161 215 F CB 1.628 40.637 39.000 0.016 0.000 1.146 215 F HN 0.048 nan 8.300 nan 0.000 0.522 216 G N 1.260 110.161 108.800 0.168 0.000 2.644 216 G HA2 0.542 4.541 3.960 0.064 0.000 0.307 216 G HA3 0.542 4.541 3.960 0.064 0.000 0.307 216 G C -1.584 173.375 174.900 0.099 0.000 1.250 216 G CA -0.752 44.395 45.100 0.077 0.000 0.996 216 G HN 0.403 nan 8.290 nan 0.000 0.489 217 D N -0.981 119.489 120.400 0.115 0.000 2.217 217 D HA 0.723 5.401 4.640 0.064 0.000 0.248 217 D C 0.480 176.848 176.300 0.112 0.000 1.008 217 D CA 0.382 54.456 54.000 0.123 0.000 0.914 217 D CB 1.793 42.693 40.800 0.166 0.000 1.182 217 D HN 0.827 nan 8.370 nan 0.000 0.451 218 G N -1.111 107.754 108.800 0.108 0.000 2.325 218 G HA2 0.615 4.614 3.960 0.064 0.000 0.297 218 G HA3 0.615 4.614 3.960 0.064 0.000 0.297 218 G C -1.972 173.052 174.900 0.207 0.000 1.448 218 G CA -0.230 44.962 45.100 0.153 0.000 0.838 218 G HN 0.611 nan 8.290 nan 0.000 0.579 219 A N -1.180 121.822 122.820 0.303 0.000 2.539 219 A HA 1.039 5.398 4.320 0.064 0.000 0.296 219 A C -0.085 177.597 177.584 0.164 0.000 1.073 219 A CA 0.061 52.221 52.037 0.205 0.000 0.700 219 A CB 1.954 21.011 19.000 0.095 0.000 1.296 219 A HN 2.342 nan 8.150 nan 0.000 0.405 220 G N -0.600 108.222 108.800 0.037 0.000 2.682 220 G HA2 0.831 4.830 3.960 0.064 0.000 0.300 220 G HA3 0.831 4.830 3.960 0.064 0.000 0.300 220 G C -0.819 173.851 174.900 -0.383 0.000 1.391 220 G CA 0.166 45.185 45.100 -0.136 0.000 0.990 220 G HN 1.858 nan 8.290 nan 0.000 0.501 221 A N 0.228 122.820 122.820 -0.380 0.000 2.515 221 A HA 0.931 5.290 4.320 0.064 0.000 0.298 221 A C -0.488 176.900 177.584 -0.326 0.000 1.059 221 A CA -0.352 51.441 52.037 -0.407 0.000 0.698 221 A CB 1.886 20.716 19.000 -0.283 0.000 1.289 221 A HN 2.209 nan 8.150 nan 0.000 0.404 222 V N -1.024 118.705 119.914 -0.309 0.000 3.040 222 V HA 0.894 5.052 4.120 0.064 0.000 0.312 222 V C -0.813 175.154 176.094 -0.213 0.000 1.115 222 V CA -0.838 61.359 62.300 -0.172 0.000 0.998 222 V CB 1.520 33.320 31.823 -0.039 0.000 1.042 222 V HN 0.796 nan 8.190 nan 0.000 0.433 223 V N 2.806 122.577 119.914 -0.238 0.000 2.398 223 V HA 0.613 4.771 4.120 0.064 0.000 0.286 223 V C -0.172 175.750 176.094 -0.286 0.000 1.026 223 V CA -0.332 61.728 62.300 -0.400 0.000 0.868 223 V CB 1.555 32.897 31.823 -0.801 0.000 0.982 223 V HN 0.794 nan 8.190 nan 0.000 0.443 224 V N 3.795 123.561 119.914 -0.246 0.000 2.555 224 V HA 0.986 5.145 4.120 0.064 0.000 0.302 224 V C 0.424 176.435 176.094 -0.139 0.000 1.038 224 V CA -0.128 62.089 62.300 -0.138 0.000 0.887 224 V CB 1.706 33.478 31.823 -0.084 0.000 0.991 224 V HN 1.042 nan 8.190 nan 0.000 0.434 225 G N 2.287 111.044 108.800 -0.071 0.000 2.703 225 G HA2 0.737 4.735 3.960 0.064 0.000 0.294 225 G HA3 0.737 4.735 3.960 0.064 0.000 0.294 225 G C -1.166 173.740 174.900 0.010 0.000 1.451 225 G CA -0.018 45.066 45.100 -0.026 0.000 0.869 225 G HN 1.032 nan 8.290 nan 0.000 0.516 226 A N 0.587 123.418 122.820 0.020 0.000 2.281 226 A HA 0.781 5.139 4.320 0.064 0.000 0.329 226 A C -0.027 177.582 177.584 0.042 0.000 1.122 226 A CA -0.042 52.012 52.037 0.029 0.000 0.850 226 A CB 0.458 19.471 19.000 0.022 0.000 1.207 226 A HN 1.211 nan 8.150 nan 0.000 0.495 227 D N -0.201 120.223 120.400 0.040 0.000 2.956 227 D HA -0.095 4.583 4.640 0.064 0.000 0.240 227 D C -2.334 173.997 176.300 0.052 0.000 1.141 227 D CA 0.720 54.745 54.000 0.041 0.000 0.820 227 D CB -1.704 39.119 40.800 0.038 0.000 0.988 227 D HN 0.415 nan 8.370 nan 0.000 0.417 228 P HA 0.060 nan 4.420 nan 0.000 0.268 228 P C 0.739 178.069 177.300 0.049 0.000 1.205 228 P CA -0.299 62.840 63.100 0.066 0.000 0.771 228 P CB 0.734 32.468 31.700 0.057 0.000 0.858 229 L N 2.119 123.373 121.223 0.051 0.000 2.477 229 L HA 0.099 4.478 4.340 0.064 0.000 0.272 229 L C 1.317 178.193 176.870 0.010 0.000 1.157 229 L CA 0.014 54.868 54.840 0.024 0.000 0.889 229 L CB -0.323 41.742 42.059 0.010 0.000 1.158 229 L HN 0.435 nan 8.230 nan 0.000 0.473 230 E N 2.410 122.613 120.200 0.005 0.000 2.415 230 E HA 0.127 4.515 4.350 0.064 0.000 0.263 230 E C 1.202 177.796 176.600 -0.010 0.000 0.995 230 E CA 0.916 57.316 56.400 0.000 0.000 0.915 230 E CB 0.482 30.182 29.700 0.000 0.000 0.951 230 E HN 0.775 nan 8.360 nan 0.000 0.449 231 G N 3.839 112.632 108.800 -0.012 0.000 2.245 231 G HA2 -0.310 3.688 3.960 0.064 0.000 0.264 231 G HA3 -0.310 3.688 3.960 0.064 0.000 0.264 231 G C 0.771 175.652 174.900 -0.031 0.000 0.985 231 G CA 0.712 45.799 45.100 -0.020 0.000 0.625 231 G HN 0.582 nan 8.290 nan 0.000 0.536 232 I N -0.112 120.438 120.570 -0.032 0.000 3.132 232 I HA 0.255 4.463 4.170 0.064 0.000 0.255 232 I C 1.024 177.111 176.117 -0.050 0.000 1.118 232 I CA 0.198 61.464 61.300 -0.057 0.000 1.463 232 I CB 0.101 38.056 38.000 -0.075 0.000 1.356 232 I HN 0.098 nan 8.210 nan 0.000 0.463 233 E N 2.819 123.014 120.200 -0.008 0.000 2.175 233 E HA 0.329 4.717 4.350 0.064 0.000 0.278 233 E C -0.782 175.844 176.600 0.043 0.000 0.969 233 E CA -0.333 56.096 56.400 0.049 0.000 0.796 233 E CB 1.371 31.150 29.700 0.131 0.000 1.104 233 E HN 0.079 nan 8.360 nan 0.000 0.395 234 K N 4.185 124.610 120.400 0.042 0.000 2.572 234 K HA 0.333 4.692 4.320 0.064 0.000 0.244 234 K C -2.610 173.989 176.600 -0.002 0.000 0.965 234 K CA -1.948 54.343 56.287 0.006 0.000 0.943 234 K CB 1.634 34.122 32.500 -0.020 0.000 1.154 234 K HN 0.277 nan 8.250 nan 0.000 0.447 235 P HA 0.128 nan 4.420 nan 0.000 0.269 235 P C 0.412 177.648 177.300 -0.107 0.000 1.215 235 P CA -0.108 62.977 63.100 -0.024 0.000 0.780 235 P CB 0.757 32.452 31.700 -0.007 0.000 0.898 236 I N -0.419 120.058 120.570 -0.154 0.000 3.172 236 I HA 0.077 4.286 4.170 0.064 0.000 0.278 236 I C 0.010 175.749 176.117 -0.630 0.000 1.174 236 I CA 0.711 61.768 61.300 -0.404 0.000 1.445 236 I CB 0.060 37.823 38.000 -0.396 0.000 1.175 236 I HN 0.260 nan 8.210 nan 0.000 0.447 237 Y N 0.426 120.724 120.300 -0.003 0.000 2.544 237 Y HA 0.409 5.004 4.550 0.075 0.000 0.342 237 Y C -0.478 175.437 175.900 0.024 0.000 1.062 237 Y CA -1.414 56.700 58.100 0.024 0.000 1.023 237 Y CB 1.227 39.731 38.460 0.074 0.000 1.308 237 Y HN -0.106 nan 8.280 nan 0.000 0.457 238 E N 2.730 123.045 120.200 0.192 0.000 2.231 238 E HA 0.486 4.874 4.350 0.064 0.000 0.277 238 E C -1.006 175.679 176.600 0.142 0.000 0.999 238 E CA -0.718 55.757 56.400 0.125 0.000 0.827 238 E CB 1.969 31.714 29.700 0.075 0.000 1.101 238 E HN 0.450 nan 8.360 nan 0.000 0.393 239 I N 2.522 123.156 120.570 0.106 0.000 2.322 239 I HA 0.085 4.293 4.170 0.064 0.000 0.292 239 I C 0.905 177.079 176.117 0.094 0.000 1.060 239 I CA 0.132 61.484 61.300 0.086 0.000 1.309 239 I CB 1.132 39.164 38.000 0.053 0.000 1.415 239 I HN 0.671 nan 8.210 nan 0.000 0.492 240 A N 5.404 128.297 122.820 0.122 0.000 1.997 240 A HA 0.683 5.041 4.320 0.064 0.000 0.212 240 A C 0.942 178.557 177.584 0.052 0.000 1.178 240 A CA 0.848 52.965 52.037 0.134 0.000 0.698 240 A CB 0.201 19.352 19.000 0.251 0.000 0.842 240 A HN 0.750 nan 8.150 nan 0.000 0.458 241 A N -2.146 120.688 122.820 0.023 0.000 2.597 241 A HA 0.714 5.072 4.320 0.064 0.000 0.292 241 A C -1.004 176.571 177.584 -0.015 0.000 1.057 241 A CA 0.102 52.134 52.037 -0.008 0.000 0.674 241 A CB 0.290 19.269 19.000 -0.035 0.000 1.278 241 A HN 1.771 nan 8.150 nan 0.000 0.416 242 A N 1.608 124.419 122.820 -0.016 0.000 2.480 242 A HA 0.726 5.084 4.320 0.064 0.000 0.289 242 A C -0.701 176.875 177.584 -0.013 0.000 1.044 242 A CA 0.046 52.074 52.037 -0.016 0.000 0.761 242 A CB 0.752 19.746 19.000 -0.010 0.000 1.289 242 A HN 2.135 nan 8.150 nan 0.000 0.401 243 M N 1.100 120.692 119.600 -0.013 0.000 2.575 243 M HA 0.685 5.204 4.480 0.064 0.000 0.284 243 M C -1.221 175.078 176.300 -0.002 0.000 1.253 243 M CA -0.567 54.728 55.300 -0.008 0.000 0.861 243 M CB 2.039 34.631 32.600 -0.012 0.000 1.733 243 M HN 0.690 nan 8.290 nan 0.000 0.462 244 Q N 0.998 120.800 119.800 0.002 0.000 2.342 244 Q HA 0.542 4.921 4.340 0.064 0.000 0.267 244 Q C -1.668 174.329 176.000 -0.003 0.000 1.038 244 Q CA -0.321 55.484 55.803 0.004 0.000 0.832 244 Q CB 2.817 31.563 28.738 0.014 0.000 1.323 244 Q HN 0.879 nan 8.270 nan 0.000 0.448 245 E N 0.950 121.144 120.200 -0.011 0.000 2.343 245 E HA 0.441 4.829 4.350 0.064 0.000 0.270 245 E C -1.462 175.122 176.600 -0.026 0.000 0.895 245 E CA -0.653 55.739 56.400 -0.013 0.000 0.767 245 E CB 2.466 32.160 29.700 -0.010 0.000 1.248 245 E HN 0.517 nan 8.360 nan 0.000 0.440 246 T N 1.039 115.582 114.554 -0.019 0.000 2.823 246 T HA 0.317 4.705 4.350 0.064 0.000 0.279 246 T C -0.438 174.255 174.700 -0.012 0.000 0.998 246 T CA -0.597 61.490 62.100 -0.022 0.000 0.994 246 T CB 1.295 70.157 68.868 -0.010 0.000 0.960 246 T HN 0.107 nan 8.240 nan 0.000 0.448 247 V N 2.977 122.883 119.914 -0.013 0.000 2.432 247 V HA 0.495 4.653 4.120 0.064 0.000 0.271 247 V C 0.863 176.960 176.094 0.005 0.000 1.046 247 V CA -0.980 61.316 62.300 -0.007 0.000 0.945 247 V CB 0.664 32.480 31.823 -0.012 0.000 0.992 247 V HN 1.132 nan 8.190 nan 0.000 0.471 248 A N 4.827 127.651 122.820 0.006 0.000 2.540 248 A HA 0.252 4.611 4.320 0.064 0.000 0.239 248 A C 0.953 178.548 177.584 0.018 0.000 1.061 248 A CA 0.033 52.077 52.037 0.012 0.000 0.758 248 A CB -0.238 18.768 19.000 0.009 0.000 0.991 248 A HN 1.011 nan 8.150 nan 0.000 0.502 249 E N 0.479 120.694 120.200 0.025 0.000 2.297 249 E HA -0.199 4.189 4.350 0.064 0.000 0.228 249 E C 0.363 176.987 176.600 0.039 0.000 1.213 249 E CA 1.166 57.585 56.400 0.031 0.000 0.712 249 E CB -2.202 27.512 29.700 0.024 0.000 1.202 249 E HN 1.196 nan 8.360 nan 0.000 0.376 250 S N -1.572 114.158 115.700 0.049 0.000 3.031 250 S HA 0.035 4.543 4.470 0.064 0.000 0.253 250 S C 1.345 176.005 174.600 0.100 0.000 0.996 250 S CA -0.318 57.921 58.200 0.064 0.000 1.098 250 S CB 0.619 63.844 63.200 0.043 0.000 1.042 250 S HN 0.166 nan 8.310 nan 0.000 0.593 251 Q N 1.798 121.664 119.800 0.109 0.000 2.291 251 Q HA 0.018 4.396 4.340 0.064 0.000 0.206 251 Q C 1.517 177.673 176.000 0.260 0.000 0.976 251 Q CA 2.032 57.931 55.803 0.160 0.000 0.875 251 Q CB -1.485 27.335 28.738 0.137 0.000 0.927 251 Q HN 0.589 nan 8.270 nan 0.000 0.450 252 G N 0.211 109.137 108.800 0.210 0.000 2.880 252 G HA2 0.225 4.223 3.960 0.064 0.000 0.209 252 G HA3 0.225 4.223 3.960 0.064 0.000 0.209 252 G C 1.464 176.572 174.900 0.347 0.000 1.157 252 G CA 0.423 45.667 45.100 0.241 0.000 0.779 252 G HN 0.525 nan 8.290 nan 0.000 0.539 253 A N -0.553 122.426 122.820 0.265 0.000 1.898 253 A HA 0.415 4.773 4.320 0.064 0.000 0.216 253 A C 0.910 178.661 177.584 0.278 0.000 1.181 253 A CA 1.546 53.716 52.037 0.222 0.000 0.620 253 A CB -0.049 19.029 19.000 0.130 0.000 0.819 253 A HN 0.900 nan 8.150 nan 0.000 0.442 254 V N -3.253 116.801 119.914 0.234 0.000 3.167 254 V HA 0.633 4.792 4.120 0.064 0.000 0.293 254 V C -0.300 175.617 176.094 -0.296 0.000 1.379 254 V CA 0.256 62.575 62.300 0.031 0.000 1.019 254 V CB 1.663 33.544 31.823 0.095 0.000 1.115 254 V HN 1.382 nan 8.190 nan 0.000 0.442 255 G N 2.446 110.733 108.800 -0.855 0.000 2.336 255 G HA2 0.755 4.753 3.960 0.064 0.000 0.286 255 G HA3 0.755 4.753 3.960 0.064 0.000 0.286 255 G C -0.331 174.168 174.900 -0.669 0.000 1.269 255 G CA 0.161 44.836 45.100 -0.708 0.000 0.873 255 G HN 2.001 nan 8.290 nan 0.000 0.494 256 G N -1.614 107.052 108.800 -0.224 0.000 2.506 256 G HA2 0.639 4.637 3.960 0.064 0.000 0.292 256 G HA3 0.639 4.637 3.960 0.064 0.000 0.292 256 G C -2.018 172.855 174.900 -0.046 0.000 1.425 256 G CA -0.682 44.397 45.100 -0.034 0.000 0.788 256 G HN 0.883 nan 8.290 nan 0.000 0.490 257 H N -0.608 118.645 119.070 0.305 0.000 2.637 257 H HA 0.580 5.175 4.556 0.065 0.000 0.363 257 H C -1.142 173.864 175.328 -0.537 0.000 1.131 257 H CA -0.676 55.362 56.048 -0.017 0.000 1.183 257 H CB 2.469 32.237 29.762 0.010 0.000 1.637 257 H HN 0.461 nan 8.280 nan 0.000 0.531 258 L N 3.608 124.310 121.223 -0.869 0.000 2.265 258 L HA 0.404 4.782 4.340 0.064 0.000 0.289 258 L C -0.416 175.917 176.870 -0.895 0.000 1.033 258 L CA -0.233 53.828 54.840 -1.300 0.000 0.814 258 L CB 0.176 41.263 42.059 -1.621 0.000 1.203 258 L HN 0.517 nan 8.230 nan 0.000 0.423 259 R N 3.411 123.305 120.500 -1.010 0.000 3.045 259 R HA 0.601 4.979 4.340 0.064 0.000 0.245 259 R C 0.660 176.358 176.300 -1.004 0.000 1.333 259 R CA -0.222 55.243 56.100 -1.058 0.000 1.036 259 R CB 0.479 29.904 30.300 -1.459 0.000 1.340 259 R HN 0.560 nan 8.270 nan 0.000 0.488 260 A N 0.710 123.069 122.820 -0.767 0.000 2.019 260 A HA -0.146 4.212 4.320 0.064 0.000 0.219 260 A C 1.489 178.953 177.584 -0.201 0.000 1.164 260 A CA 1.724 53.508 52.037 -0.421 0.000 0.644 260 A CB -0.757 18.100 19.000 -0.238 0.000 0.805 260 A HN 0.545 nan 8.150 nan 0.000 0.449 261 F N -1.972 117.901 119.950 -0.129 0.000 2.797 261 F HA 0.482 5.047 4.527 0.063 0.000 0.302 261 F C 0.970 176.750 175.800 -0.033 0.000 1.130 261 F CA -0.374 57.579 58.000 -0.079 0.000 1.387 261 F CB -0.985 37.926 39.000 -0.148 0.000 1.107 261 F HN 0.496 nan 8.300 nan 0.000 0.577 262 G N -0.283 108.512 108.800 -0.009 0.000 2.418 262 G HA2 -0.216 3.782 3.960 0.064 0.000 0.206 262 G HA3 -0.216 3.782 3.960 0.064 0.000 0.206 262 G C -1.298 173.570 174.900 -0.053 0.000 1.202 262 G CA -0.789 44.372 45.100 0.102 0.000 1.061 262 G HN 0.305 nan 8.290 nan 0.000 0.563 263 W N 0.544 121.877 121.300 0.054 0.000 2.376 263 W HA 0.651 5.352 4.660 0.067 0.000 0.322 263 W C 0.657 177.044 176.519 -0.219 0.000 1.160 263 W CA 0.635 57.878 57.345 -0.170 0.000 1.218 263 W CB 2.021 31.309 29.460 -0.287 0.000 1.205 263 W HN 0.639 nan 8.180 nan 0.000 0.559 264 T N 3.032 117.559 114.554 -0.044 0.000 2.903 264 T HA 0.685 5.074 4.350 0.064 0.000 0.299 264 T C -1.640 172.854 174.700 -0.342 0.000 1.093 264 T CA -0.608 61.413 62.100 -0.133 0.000 1.002 264 T CB 0.534 69.477 68.868 0.124 0.000 1.127 264 T HN 0.089 nan 8.240 nan 0.000 0.488 265 F N 3.110 123.247 119.950 0.311 0.000 2.551 265 F HA 0.648 5.215 4.527 0.066 0.000 0.316 265 F C -0.505 175.453 175.800 0.263 0.000 1.089 265 F CA -1.002 57.130 58.000 0.221 0.000 0.915 265 F CB 1.468 40.616 39.000 0.247 0.000 1.186 265 F HN 0.607 nan 8.300 nan 0.000 0.456 266 Y N 1.015 121.539 120.300 0.372 0.000 2.562 266 Y HA 0.897 5.486 4.550 0.065 0.000 0.343 266 Y C -1.319 174.766 175.900 0.308 0.000 1.025 266 Y CA -2.584 55.635 58.100 0.197 0.000 1.082 266 Y CB 1.630 40.156 38.460 0.109 0.000 1.264 266 Y HN 0.508 nan 8.280 nan 0.000 0.478 267 F N -0.355 119.827 119.950 0.388 0.000 2.678 267 F HA 0.720 5.286 4.527 0.065 0.000 0.308 267 F C -2.187 173.758 175.800 0.242 0.000 1.118 267 F CA -1.758 56.403 58.000 0.269 0.000 0.959 267 F CB 0.978 40.076 39.000 0.164 0.000 1.305 267 F HN 0.580 nan 8.300 nan 0.000 0.443 268 L N 2.412 123.874 121.223 0.398 0.000 2.399 268 L HA 0.395 4.773 4.340 0.064 0.000 0.266 268 L C 0.961 178.056 176.870 0.376 0.000 1.114 268 L CA -0.718 54.283 54.840 0.269 0.000 0.804 268 L CB 0.824 42.993 42.059 0.182 0.000 1.146 268 L HN 0.691 nan 8.230 nan 0.000 0.451 269 N N 0.810 119.670 118.700 0.267 0.000 2.223 269 N HA -0.158 4.620 4.740 0.064 0.000 0.185 269 N C 1.329 176.927 175.510 0.146 0.000 1.016 269 N CA 0.950 54.148 53.050 0.247 0.000 0.863 269 N CB -0.000 38.582 38.487 0.159 0.000 0.983 269 N HN 0.582 nan 8.380 nan 0.000 0.429 270 Q N 0.459 120.323 119.800 0.106 0.000 2.373 270 Q HA 0.040 4.418 4.340 0.064 0.000 0.206 270 Q C 1.713 177.734 176.000 0.034 0.000 0.942 270 Q CA -0.037 55.797 55.803 0.051 0.000 0.953 270 Q CB -0.476 28.283 28.738 0.035 0.000 1.022 270 Q HN 0.236 nan 8.270 nan 0.000 0.502 271 L N 2.068 123.333 121.223 0.070 0.000 2.034 271 L HA -0.152 4.227 4.340 0.064 0.000 0.217 271 L C -0.869 175.962 176.870 -0.064 0.000 1.077 271 L CA 2.249 57.108 54.840 0.031 0.000 0.769 271 L CB -1.483 40.620 42.059 0.073 0.000 0.890 271 L HN 0.091 nan 8.230 nan 0.000 0.435 272 P HA -0.200 nan 4.420 nan 0.000 0.214 272 P C 1.588 178.793 177.300 -0.158 0.000 1.163 272 P CA 2.316 65.324 63.100 -0.153 0.000 0.889 272 P CB -0.247 31.377 31.700 -0.126 0.000 0.790 273 A N -0.927 121.831 122.820 -0.104 0.000 1.902 273 A HA -0.175 4.183 4.320 0.064 0.000 0.217 273 A C 2.208 179.733 177.584 -0.098 0.000 1.181 273 A CA 1.488 53.467 52.037 -0.096 0.000 0.623 273 A CB -1.684 17.280 19.000 -0.059 0.000 0.818 273 A HN 0.108 nan 8.150 nan 0.000 0.443 274 I N -0.360 120.165 120.570 -0.075 0.000 2.208 274 I HA -0.293 3.915 4.170 0.064 0.000 0.245 274 I C 2.294 178.343 176.117 -0.113 0.000 1.097 274 I CA 1.420 62.681 61.300 -0.066 0.000 1.363 274 I CB -0.334 37.652 38.000 -0.024 0.000 1.051 274 I HN 0.317 nan 8.210 nan 0.000 0.413 275 I N 0.522 120.984 120.570 -0.179 0.000 2.163 275 I HA -0.265 3.944 4.170 0.064 0.000 0.240 275 I C 2.769 178.721 176.117 -0.274 0.000 1.081 275 I CA 1.438 62.565 61.300 -0.288 0.000 1.353 275 I CB -0.467 37.214 38.000 -0.532 0.000 1.054 275 I HN 0.166 nan 8.210 nan 0.000 0.407 276 A N 0.153 122.816 122.820 -0.261 0.000 1.930 276 A HA -0.219 4.140 4.320 0.064 0.000 0.217 276 A C 1.885 179.360 177.584 -0.182 0.000 1.175 276 A CA 1.927 53.819 52.037 -0.242 0.000 0.627 276 A CB -0.544 18.320 19.000 -0.226 0.000 0.815 276 A HN 0.338 nan 8.150 nan 0.000 0.443 277 D N -0.080 120.238 120.400 -0.137 0.000 2.312 277 D HA -0.041 4.637 4.640 0.064 0.000 0.211 277 D C 0.700 176.949 176.300 -0.085 0.000 0.964 277 D CA 0.656 54.598 54.000 -0.096 0.000 0.877 277 D CB -0.120 40.639 40.800 -0.068 0.000 0.924 277 D HN 0.382 nan 8.370 nan 0.000 0.515 278 N N 0.075 118.715 118.700 -0.100 0.000 2.235 278 N HA 0.038 4.816 4.740 0.064 0.000 0.231 278 N C 0.924 176.385 175.510 -0.082 0.000 1.177 278 N CA -0.087 52.918 53.050 -0.075 0.000 0.874 278 N CB 1.040 39.490 38.487 -0.062 0.000 1.097 278 N HN 0.071 nan 8.380 nan 0.000 0.518 279 L N 0.331 121.485 121.223 -0.116 0.000 2.298 279 L HA 0.285 4.663 4.340 0.064 0.000 0.209 279 L C 2.251 179.054 176.870 -0.111 0.000 1.084 279 L CA 0.940 55.706 54.840 -0.123 0.000 0.816 279 L CB -0.764 41.181 42.059 -0.190 0.000 0.967 279 L HN 0.092 nan 8.230 nan 0.000 0.460 280 G N -0.638 108.098 108.800 -0.107 0.000 2.476 280 G HA2 -0.351 3.648 3.960 0.064 0.000 0.218 280 G HA3 -0.351 3.648 3.960 0.064 0.000 0.218 280 G C 1.808 176.732 174.900 0.040 0.000 1.164 280 G CA 0.971 46.042 45.100 -0.048 0.000 0.768 280 G HN 0.299 nan 8.290 nan 0.000 0.560 281 R N 0.190 120.703 120.500 0.021 0.000 2.094 281 R HA -0.109 4.270 4.340 0.064 0.000 0.239 281 R C 2.853 179.171 176.300 0.031 0.000 1.137 281 R CA 1.991 58.110 56.100 0.030 0.000 0.943 281 R CB -0.476 29.830 30.300 0.010 0.000 0.850 281 R HN 0.331 nan 8.270 nan 0.000 0.433 282 S N 0.472 116.178 115.700 0.011 0.000 2.382 282 S HA -0.088 4.420 4.470 0.064 0.000 0.228 282 S C 1.802 176.417 174.600 0.024 0.000 1.027 282 S CA 1.167 59.372 58.200 0.009 0.000 0.991 282 S CB -0.125 63.075 63.200 -0.001 0.000 0.823 282 S HN 0.286 nan 8.310 nan 0.000 0.469 283 L N 0.863 122.110 121.223 0.040 0.000 2.156 283 L HA -0.035 4.344 4.340 0.064 0.000 0.208 283 L C 2.477 179.480 176.870 0.221 0.000 1.095 283 L CA 0.993 55.891 54.840 0.097 0.000 0.770 283 L CB -0.463 41.591 42.059 -0.008 0.000 0.914 283 L HN 0.306 nan 8.230 nan 0.000 0.439 284 E N 0.144 120.482 120.200 0.230 0.000 2.028 284 E HA -0.219 4.169 4.350 0.064 0.000 0.191 284 E C 2.305 178.941 176.600 0.061 0.000 0.988 284 E CA 0.967 57.470 56.400 0.172 0.000 0.799 284 E CB -0.009 29.778 29.700 0.145 0.000 0.755 284 E HN 0.298 nan 8.360 nan 0.000 0.447 285 R N 0.412 120.935 120.500 0.038 0.000 2.113 285 R HA -0.214 4.165 4.340 0.064 0.000 0.244 285 R C 2.309 178.594 176.300 -0.025 0.000 1.142 285 R CA 1.688 57.788 56.100 0.001 0.000 0.953 285 R CB -0.363 29.937 30.300 -0.001 0.000 0.860 285 R HN 0.155 nan 8.270 nan 0.000 0.438 286 A N 0.048 122.856 122.820 -0.021 0.000 1.902 286 A HA -0.099 4.259 4.320 0.064 0.000 0.217 286 A C 1.976 179.497 177.584 -0.105 0.000 1.181 286 A CA 1.287 53.287 52.037 -0.062 0.000 0.623 286 A CB -0.217 18.745 19.000 -0.063 0.000 0.818 286 A HN 0.262 nan 8.150 nan 0.000 0.443 287 L N -2.029 119.153 121.223 -0.069 0.000 2.575 287 L HA 0.193 4.571 4.340 0.064 0.000 0.228 287 L C 2.789 179.568 176.870 -0.151 0.000 1.075 287 L CA 0.543 55.308 54.840 -0.126 0.000 0.867 287 L CB -0.348 41.687 42.059 -0.041 0.000 1.097 287 L HN 0.341 nan 8.230 nan 0.000 0.485 288 A N 1.946 124.708 122.820 -0.097 0.000 1.884 288 A HA -0.153 4.205 4.320 0.064 0.000 0.219 288 A C -0.077 177.428 177.584 -0.132 0.000 1.197 288 A CA 2.007 53.981 52.037 -0.105 0.000 0.637 288 A CB -1.973 16.988 19.000 -0.064 0.000 0.827 288 A HN 0.304 nan 8.150 nan 0.000 0.450 289 P HA -0.056 nan 4.420 nan 0.000 0.236 289 P C 0.796 177.971 177.300 -0.209 0.000 1.172 289 P CA 0.782 63.794 63.100 -0.147 0.000 0.759 289 P CB -0.141 31.479 31.700 -0.134 0.000 0.843 290 L N -1.842 119.207 121.223 -0.290 0.000 2.607 290 L HA 0.328 4.706 4.340 0.064 0.000 0.228 290 L C 1.392 178.112 176.870 -0.251 0.000 1.123 290 L CA 0.497 55.099 54.840 -0.397 0.000 0.890 290 L CB -0.728 40.886 42.059 -0.743 0.000 1.103 290 L HN 0.030 nan 8.230 nan 0.000 0.468 291 G N 0.951 109.644 108.800 -0.179 0.000 2.198 291 G HA2 -0.239 3.760 3.960 0.064 0.000 0.257 291 G HA3 -0.239 3.760 3.960 0.064 0.000 0.257 291 G C 0.089 174.917 174.900 -0.119 0.000 1.042 291 G CA -0.021 45.006 45.100 -0.122 0.000 0.791 291 G HN 0.096 nan 8.290 nan 0.000 0.502 292 V N 1.730 121.552 119.914 -0.153 0.000 2.439 292 V HA 0.205 4.364 4.120 0.064 0.000 0.271 292 V C 1.820 177.805 176.094 -0.182 0.000 1.040 292 V CA -0.173 62.043 62.300 -0.140 0.000 1.002 292 V CB 0.982 32.719 31.823 -0.144 0.000 1.000 292 V HN 0.470 nan 8.190 nan 0.000 0.477 293 R N 3.172 123.583 120.500 -0.148 0.000 2.080 293 R HA 0.180 4.558 4.340 0.064 0.000 0.222 293 R C 0.322 176.454 176.300 -0.279 0.000 1.107 293 R CA 0.551 56.544 56.100 -0.178 0.000 0.980 293 R CB 0.085 30.321 30.300 -0.108 0.000 0.879 293 R HN 0.597 nan 8.270 nan 0.000 0.439 294 E N -0.629 119.433 120.200 -0.230 0.000 2.288 294 E HA 0.114 4.502 4.350 0.064 0.000 0.268 294 E C 0.411 176.934 176.600 -0.128 0.000 0.885 294 E CA -0.602 55.644 56.400 -0.257 0.000 0.767 294 E CB 0.908 30.558 29.700 -0.083 0.000 1.220 294 E HN 0.047 nan 8.360 nan 0.000 0.427 295 W N 1.076 122.457 121.300 0.135 0.000 2.392 295 W HA -0.070 4.620 4.660 0.051 0.000 0.279 295 W C 1.515 178.243 176.519 0.348 0.000 1.225 295 W CA 0.126 57.634 57.345 0.271 0.000 1.233 295 W CB 0.026 29.607 29.460 0.202 0.000 1.122 295 W HN 0.355 nan 8.180 nan 0.000 0.561 296 N N 0.354 119.282 118.700 0.380 0.000 2.467 296 N HA -0.094 4.685 4.740 0.064 0.000 0.184 296 N C 0.490 176.160 175.510 0.266 0.000 1.106 296 N CA 0.880 54.116 53.050 0.309 0.000 0.892 296 N CB -0.255 38.341 38.487 0.182 0.000 0.969 296 N HN 0.193 nan 8.380 nan 0.000 0.454 297 D N 0.597 121.127 120.400 0.217 0.000 2.348 297 D HA -0.040 4.638 4.640 0.064 0.000 0.216 297 D C 0.904 177.318 176.300 0.189 0.000 0.970 297 D CA 0.414 54.513 54.000 0.164 0.000 0.889 297 D CB 0.361 41.217 40.800 0.094 0.000 0.912 297 D HN 0.147 nan 8.370 nan 0.000 0.524 298 V N -1.818 118.228 119.914 0.219 0.000 3.046 298 V HA 0.632 4.791 4.120 0.064 0.000 0.316 298 V C -0.072 176.089 176.094 0.111 0.000 1.104 298 V CA -1.401 60.937 62.300 0.063 0.000 1.006 298 V CB 1.458 33.153 31.823 -0.213 0.000 1.058 298 V HN -0.048 nan 8.190 nan 0.000 0.440 299 F N 0.130 120.076 119.950 -0.006 0.000 2.375 299 F HA 0.868 5.435 4.527 0.066 0.000 0.313 299 F C -0.936 174.746 175.800 -0.198 0.000 1.176 299 F CA -1.360 56.672 58.000 0.053 0.000 1.142 299 F CB 0.688 39.735 39.000 0.078 0.000 1.275 299 F HN 0.555 nan 8.300 nan 0.000 0.544 300 W N 1.112 122.547 121.300 0.224 0.000 2.968 300 W HA 0.587 5.317 4.660 0.116 0.000 0.337 300 W C -1.862 174.726 176.519 0.115 0.000 1.060 300 W CA -0.973 56.419 57.345 0.078 0.000 1.240 300 W CB 2.046 31.532 29.460 0.044 0.000 1.370 300 W HN 0.372 nan 8.180 nan 0.000 0.459 301 V N 3.969 124.014 119.914 0.219 0.000 2.257 301 V HA 0.670 4.829 4.120 0.064 0.000 0.269 301 V C 0.151 176.315 176.094 0.117 0.000 1.040 301 V CA -0.794 61.590 62.300 0.140 0.000 0.813 301 V CB 0.286 32.126 31.823 0.029 0.000 1.065 301 V HN 0.575 nan 8.190 nan 0.000 0.457 302 A N 2.979 125.891 122.820 0.153 0.000 2.304 302 A HA 0.532 4.890 4.320 0.064 0.000 0.323 302 A C 0.025 177.646 177.584 0.062 0.000 1.195 302 A CA -0.554 51.566 52.037 0.139 0.000 0.826 302 A CB 0.358 19.465 19.000 0.179 0.000 1.184 302 A HN 0.858 nan 8.150 nan 0.000 0.496 303 H N 3.890 122.898 119.070 -0.104 0.000 3.034 303 H HA 0.032 4.624 4.556 0.061 0.000 0.324 303 H C -1.728 173.508 175.328 -0.153 0.000 1.015 303 H CA -0.599 55.312 56.048 -0.229 0.000 1.429 303 H CB 1.099 30.548 29.762 -0.522 0.000 1.429 303 H HN 0.364 nan 8.280 nan 0.000 0.585 304 P HA 0.031 nan 4.420 nan 0.000 0.219 304 P C 1.106 178.178 177.300 -0.379 0.000 1.154 304 P CA 1.639 64.492 63.100 -0.411 0.000 0.826 304 P CB 0.408 31.897 31.700 -0.352 0.000 0.795 305 G N 0.657 109.068 108.800 -0.647 0.000 5.306 305 G HA2 -0.288 3.711 3.960 0.064 0.000 0.318 305 G HA3 -0.288 3.711 3.960 0.064 0.000 0.318 305 G C 0.130 174.810 174.900 -0.367 0.000 1.413 305 G CA 0.739 45.744 45.100 -0.158 0.000 0.981 305 G HN 0.764 nan 8.290 nan 0.000 0.788 306 N N -2.127 116.254 118.700 -0.532 0.000 3.179 306 N HA 0.248 5.026 4.740 0.064 0.000 0.250 306 N C 0.397 175.508 175.510 -0.665 0.000 1.507 306 N CA 0.240 52.786 53.050 -0.839 0.000 0.883 306 N CB -0.159 38.108 38.487 -0.367 0.000 1.435 306 N HN 0.514 nan 8.380 nan 0.000 0.532 307 W N 0.470 121.376 121.300 -0.656 0.000 2.335 307 W HA -0.134 4.566 4.660 0.067 0.000 0.311 307 W C 1.614 177.996 176.519 -0.229 0.000 1.213 307 W CA 2.867 60.022 57.345 -0.315 0.000 1.274 307 W CB -0.471 28.948 29.460 -0.068 0.000 1.148 307 W HN 0.751 nan 8.180 nan 0.000 0.498 308 A N 0.436 123.238 122.820 -0.031 0.000 1.933 308 A HA -0.195 4.163 4.320 0.064 0.000 0.218 308 A C 1.958 179.422 177.584 -0.200 0.000 1.175 308 A CA 1.886 53.867 52.037 -0.092 0.000 0.628 308 A CB -0.979 17.992 19.000 -0.047 0.000 0.814 308 A HN 0.355 nan 8.150 nan 0.000 0.444 309 I N -0.562 119.862 120.570 -0.243 0.000 2.286 309 I HA -0.204 4.004 4.170 0.064 0.000 0.245 309 I C 2.230 178.161 176.117 -0.309 0.000 1.104 309 I CA 1.030 62.166 61.300 -0.273 0.000 1.397 309 I CB -0.328 37.523 38.000 -0.247 0.000 1.072 309 I HN 0.283 nan 8.210 nan 0.000 0.417 310 I N 0.816 121.175 120.570 -0.351 0.000 2.127 310 I HA -0.328 3.881 4.170 0.064 0.000 0.241 310 I C 2.127 178.004 176.117 -0.399 0.000 1.075 310 I CA 1.487 62.557 61.300 -0.384 0.000 1.334 310 I CB -0.571 37.129 38.000 -0.500 0.000 1.040 310 I HN 0.210 nan 8.210 nan 0.000 0.405 311 D N 1.013 121.147 120.400 -0.443 0.000 2.133 311 D HA -0.190 4.488 4.640 0.064 0.000 0.195 311 D C 2.231 178.377 176.300 -0.258 0.000 0.997 311 D CA 1.731 55.525 54.000 -0.343 0.000 0.840 311 D CB -0.207 40.425 40.800 -0.280 0.000 0.947 311 D HN 0.404 nan 8.370 nan 0.000 0.452 312 A N 0.255 122.927 122.820 -0.247 0.000 1.930 312 A HA -0.086 4.272 4.320 0.064 0.000 0.217 312 A C 2.377 179.813 177.584 -0.247 0.000 1.175 312 A CA 0.756 52.664 52.037 -0.215 0.000 0.627 312 A CB -0.523 18.354 19.000 -0.205 0.000 0.815 312 A HN 0.195 nan 8.150 nan 0.000 0.443 313 I N -0.643 119.749 120.570 -0.296 0.000 2.233 313 I HA -0.213 3.995 4.170 0.064 0.000 0.243 313 I C 2.542 178.441 176.117 -0.363 0.000 1.093 313 I CA 1.628 62.726 61.300 -0.337 0.000 1.380 313 I CB -0.319 37.473 38.000 -0.347 0.000 1.067 313 I HN 0.550 nan 8.210 nan 0.000 0.413 314 E N 1.620 121.616 120.200 -0.341 0.000 2.118 314 E HA -0.251 4.137 4.350 0.064 0.000 0.195 314 E C 2.174 178.630 176.600 -0.241 0.000 0.992 314 E CA 1.451 57.659 56.400 -0.319 0.000 0.804 314 E CB 0.009 29.537 29.700 -0.287 0.000 0.741 314 E HN 0.487 nan 8.360 nan 0.000 0.458 315 A N 0.741 123.437 122.820 -0.206 0.000 1.930 315 A HA -0.075 4.283 4.320 0.064 0.000 0.215 315 A C 2.097 179.600 177.584 -0.135 0.000 1.176 315 A CA 1.400 53.349 52.037 -0.146 0.000 0.632 315 A CB -0.266 18.660 19.000 -0.123 0.000 0.819 315 A HN 0.114 nan 8.150 nan 0.000 0.445 316 K N -0.054 120.242 120.400 -0.173 0.000 2.097 316 K HA 0.096 4.455 4.320 0.064 0.000 0.205 316 K C 1.485 177.981 176.600 -0.174 0.000 1.050 316 K CA 1.186 57.377 56.287 -0.159 0.000 0.938 316 K CB -0.320 32.066 32.500 -0.190 0.000 0.718 316 K HN 0.449 nan 8.250 nan 0.000 0.442 317 L N 0.311 121.365 121.223 -0.282 0.000 2.567 317 L HA 0.113 4.492 4.340 0.064 0.000 0.225 317 L C 0.162 176.991 176.870 -0.069 0.000 1.119 317 L CA 0.119 54.740 54.840 -0.365 0.000 0.871 317 L CB -0.096 41.526 42.059 -0.728 0.000 1.036 317 L HN 0.287 nan 8.230 nan 0.000 0.459 318 Q N 0.772 120.522 119.800 -0.083 0.000 2.475 318 Q HA -0.192 4.186 4.340 0.064 0.000 0.280 318 Q C -0.268 175.716 176.000 -0.027 0.000 1.234 318 Q CA 0.457 56.245 55.803 -0.025 0.000 0.873 318 Q CB -1.740 27.025 28.738 0.046 0.000 1.256 318 Q HN 0.487 nan 8.270 nan 0.000 0.475 319 L N 0.843 121.989 121.223 -0.128 0.000 2.439 319 L HA 0.176 4.555 4.340 0.064 0.000 0.269 319 L C 1.219 178.035 176.870 -0.090 0.000 1.179 319 L CA 0.080 54.836 54.840 -0.139 0.000 0.828 319 L CB 0.689 42.534 42.059 -0.357 0.000 1.106 319 L HN 0.189 nan 8.230 nan 0.000 0.467 320 S N 1.365 117.044 115.700 -0.036 0.000 2.580 320 S HA 0.208 4.716 4.470 0.064 0.000 0.274 320 S C -1.827 172.750 174.600 -0.038 0.000 1.329 320 S CA -1.180 57.008 58.200 -0.019 0.000 1.036 320 S CB 1.085 64.297 63.200 0.020 0.000 0.919 320 S HN 0.420 nan 8.310 nan 0.000 0.515 321 P HA -0.195 nan 4.420 nan 0.000 0.218 321 P C 1.100 178.392 177.300 -0.014 0.000 1.146 321 P CA 1.585 64.661 63.100 -0.040 0.000 0.820 321 P CB -0.122 31.569 31.700 -0.015 0.000 0.778 322 D N -0.523 119.887 120.400 0.016 0.000 2.144 322 D HA -0.183 4.495 4.640 0.064 0.000 0.200 322 D C 1.465 177.805 176.300 0.067 0.000 0.978 322 D CA 1.286 55.314 54.000 0.046 0.000 0.833 322 D CB -0.676 40.161 40.800 0.061 0.000 0.961 322 D HN 0.035 nan 8.370 nan 0.000 0.470 323 K N -0.167 120.266 120.400 0.056 0.000 2.063 323 K HA -0.065 4.293 4.320 0.064 0.000 0.208 323 K C 1.635 178.286 176.600 0.084 0.000 1.048 323 K CA 0.607 56.956 56.287 0.103 0.000 0.928 323 K CB -0.275 32.200 32.500 -0.040 0.000 0.713 323 K HN 0.269 nan 8.250 nan 0.000 0.442 324 L N 0.908 122.116 121.223 -0.025 0.000 2.808 324 L HA 0.110 4.489 4.340 0.064 0.000 0.246 324 L C 1.674 178.542 176.870 -0.004 0.000 1.153 324 L CA 0.475 55.298 54.840 -0.029 0.000 0.956 324 L CB -0.319 41.651 42.059 -0.149 0.000 1.270 324 L HN 0.057 nan 8.230 nan 0.000 0.528 325 S N -1.612 114.106 115.700 0.031 0.000 2.419 325 S HA -0.200 4.309 4.470 0.064 0.000 0.233 325 S C 1.986 176.670 174.600 0.141 0.000 1.016 325 S CA 1.561 59.805 58.200 0.073 0.000 0.974 325 S CB -0.834 62.410 63.200 0.074 0.000 0.786 325 S HN 0.572 nan 8.310 nan 0.000 0.492 326 T N 0.597 115.235 114.554 0.139 0.000 2.777 326 T HA 0.154 4.542 4.350 0.064 0.000 0.266 326 T C 2.033 176.860 174.700 0.212 0.000 1.040 326 T CA 0.990 63.201 62.100 0.185 0.000 1.141 326 T CB -0.874 68.091 68.868 0.163 0.000 0.868 326 T HN 0.537 nan 8.240 nan 0.000 0.444 327 A N 2.149 125.055 122.820 0.144 0.000 1.902 327 A HA -0.046 4.313 4.320 0.064 0.000 0.217 327 A C 2.615 180.294 177.584 0.158 0.000 1.181 327 A CA 1.380 53.484 52.037 0.111 0.000 0.623 327 A CB -0.660 18.354 19.000 0.022 0.000 0.818 327 A HN 0.499 nan 8.150 nan 0.000 0.443 328 R N -1.694 118.886 120.500 0.133 0.000 2.083 328 R HA -0.184 4.195 4.340 0.064 0.000 0.237 328 R C 2.291 178.812 176.300 0.369 0.000 1.137 328 R CA 1.819 58.061 56.100 0.236 0.000 0.951 328 R CB -0.602 29.770 30.300 0.121 0.000 0.851 328 R HN 0.825 nan 8.270 nan 0.000 0.434 329 H N 0.462 119.669 119.070 0.229 0.000 2.321 329 H HA -0.082 4.512 4.556 0.063 0.000 0.300 329 H C 1.902 177.388 175.328 0.262 0.000 1.087 329 H CA 1.914 58.094 56.048 0.219 0.000 1.319 329 H CB -0.104 29.768 29.762 0.183 0.000 1.379 329 H HN -0.079 nan 8.280 nan 0.000 0.501 330 V N 0.253 120.353 119.914 0.310 0.000 2.343 330 V HA -0.224 3.934 4.120 0.064 0.000 0.247 330 V C 2.287 178.541 176.094 0.267 0.000 1.051 330 V CA 1.913 64.416 62.300 0.338 0.000 1.036 330 V CB -0.830 31.175 31.823 0.304 0.000 0.654 330 V HN 0.451 nan 8.190 nan 0.000 0.451 331 F N 0.895 120.907 119.950 0.103 0.000 2.186 331 F HA -0.146 4.419 4.527 0.063 0.000 0.299 331 F C 2.391 178.215 175.800 0.040 0.000 1.090 331 F CA 2.071 60.107 58.000 0.060 0.000 1.307 331 F CB -0.444 38.596 39.000 0.067 0.000 1.019 331 F HN 0.056 nan 8.300 nan 0.000 0.489 332 T N -0.170 114.366 114.554 -0.030 0.000 2.857 332 T HA -0.093 4.296 4.350 0.064 0.000 0.266 332 T C 1.627 176.152 174.700 -0.292 0.000 1.048 332 T CA 1.342 63.327 62.100 -0.191 0.000 1.139 332 T CB -0.094 68.770 68.868 -0.007 0.000 0.874 332 T HN 0.214 nan 8.240 nan 0.000 0.455 333 E N -0.461 119.567 120.200 -0.285 0.000 2.474 333 E HA 0.096 4.484 4.350 0.064 0.000 0.194 333 E C 0.303 176.585 176.600 -0.531 0.000 1.041 333 E CA 0.572 56.708 56.400 -0.441 0.000 0.874 333 E CB 0.389 29.720 29.700 -0.615 0.000 0.914 333 E HN 0.638 nan 8.360 nan 0.000 0.498 334 Y N -1.109 119.096 120.300 -0.158 0.000 2.491 334 Y HA 0.282 4.872 4.550 0.067 0.000 0.276 334 Y C 1.076 176.848 175.900 -0.214 0.000 1.041 334 Y CA 0.194 58.234 58.100 -0.100 0.000 1.191 334 Y CB 0.976 39.340 38.460 -0.160 0.000 1.365 334 Y HN 0.045 nan 8.280 nan 0.000 0.566 335 G N 1.732 110.388 108.800 -0.240 0.000 2.782 335 G HA2 -0.295 3.704 3.960 0.064 0.000 0.228 335 G HA3 -0.295 3.704 3.960 0.064 0.000 0.228 335 G C -0.671 174.190 174.900 -0.065 0.000 1.372 335 G CA -0.385 44.488 45.100 -0.378 0.000 0.862 335 G HN 0.263 nan 8.290 nan 0.000 0.547 336 N N 0.305 119.074 118.700 0.115 0.000 2.401 336 N HA 0.372 5.150 4.740 0.064 0.000 0.255 336 N C 1.003 176.645 175.510 0.220 0.000 1.110 336 N CA -0.113 53.091 53.050 0.256 0.000 0.949 336 N CB 0.268 38.934 38.487 0.298 0.000 1.110 336 N HN 0.480 nan 8.380 nan 0.000 0.490 337 M N 2.775 122.438 119.600 0.104 0.000 2.738 337 M HA 0.056 4.575 4.480 0.064 0.000 0.295 337 M C 0.297 176.628 176.300 0.051 0.000 1.266 337 M CA -0.272 55.050 55.300 0.036 0.000 0.985 337 M CB -0.032 32.487 32.600 -0.136 0.000 1.365 337 M HN 0.532 nan 8.290 nan 0.000 0.492 338 Q N -0.564 119.298 119.800 0.105 0.000 1.802 338 Q HA -0.319 4.059 4.340 0.064 0.000 0.387 338 Q C 1.550 177.515 176.000 -0.059 0.000 0.822 338 Q CA 2.570 58.366 55.803 -0.012 0.000 0.840 338 Q CB -1.585 27.040 28.738 -0.190 0.000 3.553 338 Q HN 0.612 nan 8.270 nan 0.000 0.735 339 S N -0.290 115.342 115.700 -0.113 0.000 2.419 339 S HA -0.021 4.488 4.470 0.064 0.000 0.233 339 S C 1.830 176.485 174.600 0.092 0.000 1.016 339 S CA 1.375 59.524 58.200 -0.085 0.000 0.974 339 S CB -0.479 62.672 63.200 -0.082 0.000 0.786 339 S HN 0.711 nan 8.310 nan 0.000 0.492 340 A N 1.892 124.798 122.820 0.144 0.000 2.015 340 A HA 0.013 4.372 4.320 0.064 0.000 0.219 340 A C 2.355 180.154 177.584 0.358 0.000 1.163 340 A CA 1.761 53.978 52.037 0.300 0.000 0.646 340 A CB -1.514 17.635 19.000 0.249 0.000 0.806 340 A HN 0.586 nan 8.150 nan 0.000 0.448 341 T N -0.522 114.144 114.554 0.187 0.000 2.684 341 T HA -0.171 4.217 4.350 0.064 0.000 0.267 341 T C 1.785 176.602 174.700 0.194 0.000 1.036 341 T CA 1.465 63.646 62.100 0.136 0.000 1.148 341 T CB -0.709 68.241 68.868 0.136 0.000 0.863 341 T HN 0.181 nan 8.240 nan 0.000 0.436 342 V N 0.393 120.362 119.914 0.092 0.000 2.568 342 V HA -0.203 3.956 4.120 0.064 0.000 0.253 342 V C 1.956 177.967 176.094 -0.137 0.000 1.072 342 V CA 1.581 63.836 62.300 -0.075 0.000 1.084 342 V CB -0.681 30.991 31.823 -0.251 0.000 0.676 342 V HN 0.559 nan 8.190 nan 0.000 0.469 343 Y N -1.345 119.047 120.300 0.154 0.000 2.263 343 Y HA -0.042 4.547 4.550 0.065 0.000 0.292 343 Y C 2.085 178.027 175.900 0.070 0.000 1.130 343 Y CA 1.665 59.819 58.100 0.091 0.000 1.179 343 Y CB -0.645 37.839 38.460 0.041 0.000 0.998 343 Y HN 0.284 nan 8.280 nan 0.000 0.532 344 F N -0.867 119.133 119.950 0.083 0.000 2.134 344 F HA -0.223 4.340 4.527 0.061 0.000 0.299 344 F C 2.322 178.156 175.800 0.057 0.000 1.097 344 F CA 1.244 59.244 58.000 0.001 0.000 1.264 344 F CB -1.103 37.810 39.000 -0.145 0.000 1.001 344 F HN -0.202 nan 8.300 nan 0.000 0.479 345 V N -0.071 119.995 119.914 0.254 0.000 2.343 345 V HA -0.347 3.811 4.120 0.064 0.000 0.247 345 V C 2.414 178.595 176.094 0.145 0.000 1.051 345 V CA 1.995 64.406 62.300 0.186 0.000 1.036 345 V CB -0.605 31.297 31.823 0.133 0.000 0.654 345 V HN 0.394 nan 8.190 nan 0.000 0.451 346 M N 0.095 119.759 119.600 0.106 0.000 2.117 346 M HA -0.193 4.325 4.480 0.064 0.000 0.262 346 M C 1.978 178.378 176.300 0.167 0.000 1.065 346 M CA 2.358 57.724 55.300 0.110 0.000 1.114 346 M CB -0.308 32.336 32.600 0.072 0.000 1.361 346 M HN 0.405 nan 8.290 nan 0.000 0.408 347 D N 0.080 120.556 120.400 0.128 0.000 2.097 347 D HA -0.228 4.450 4.640 0.064 0.000 0.197 347 D C 1.793 178.147 176.300 0.090 0.000 0.984 347 D CA 1.669 55.720 54.000 0.085 0.000 0.826 347 D CB -0.068 40.730 40.800 -0.002 0.000 0.973 347 D HN 0.402 nan 8.370 nan 0.000 0.460 348 E N -0.301 119.973 120.200 0.123 0.000 2.070 348 E HA -0.182 4.206 4.350 0.064 0.000 0.197 348 E C 2.042 178.696 176.600 0.089 0.000 1.004 348 E CA 0.928 57.403 56.400 0.125 0.000 0.805 348 E CB -0.612 29.208 29.700 0.200 0.000 0.744 348 E HN 0.319 nan 8.360 nan 0.000 0.451 349 L N 1.062 122.351 121.223 0.110 0.000 1.989 349 L HA -0.197 4.181 4.340 0.064 0.000 0.211 349 L C 2.312 179.215 176.870 0.055 0.000 1.071 349 L CA 2.608 57.502 54.840 0.090 0.000 0.749 349 L CB -0.715 41.413 42.059 0.116 0.000 0.890 349 L HN 0.208 nan 8.230 nan 0.000 0.431 350 R N -0.551 119.997 120.500 0.081 0.000 2.148 350 R HA -0.092 4.286 4.340 0.064 0.000 0.227 350 R C 2.004 178.286 176.300 -0.030 0.000 1.103 350 R CA 1.487 57.581 56.100 -0.010 0.000 0.983 350 R CB -0.809 29.452 30.300 -0.065 0.000 0.874 350 R HN 0.314 nan 8.270 nan 0.000 0.451 351 K N 0.563 120.965 120.400 0.003 0.000 2.007 351 K HA 0.020 4.378 4.320 0.064 0.000 0.206 351 K C 2.294 178.895 176.600 0.003 0.000 1.047 351 K CA 1.585 57.873 56.287 0.002 0.000 0.937 351 K CB -0.116 32.395 32.500 0.018 0.000 0.718 351 K HN 0.082 nan 8.250 nan 0.000 0.438 352 R N 0.514 121.017 120.500 0.004 0.000 2.127 352 R HA -0.066 4.312 4.340 0.064 0.000 0.238 352 R C 2.387 178.689 176.300 0.002 0.000 1.134 352 R CA 1.389 57.489 56.100 -0.001 0.000 0.975 352 R CB -0.134 30.163 30.300 -0.005 0.000 0.865 352 R HN 0.079 nan 8.270 nan 0.000 0.447 353 S N 0.293 115.988 115.700 -0.008 0.000 2.368 353 S HA -0.164 4.345 4.470 0.064 0.000 0.225 353 S C 2.004 176.623 174.600 0.032 0.000 1.030 353 S CA 1.309 59.501 58.200 -0.013 0.000 0.999 353 S CB -0.180 62.980 63.200 -0.066 0.000 0.844 353 S HN 0.515 nan 8.310 nan 0.000 0.459 354 A N 0.896 123.733 122.820 0.028 0.000 1.873 354 A HA 0.005 4.363 4.320 0.064 0.000 0.215 354 A C 2.334 180.003 177.584 0.142 0.000 1.186 354 A CA 1.279 53.374 52.037 0.098 0.000 0.616 354 A CB -0.909 18.094 19.000 0.005 0.000 0.823 354 A HN 0.325 nan 8.150 nan 0.000 0.442 355 V N 0.392 120.341 119.914 0.058 0.000 2.407 355 V HA -0.224 3.934 4.120 0.064 0.000 0.248 355 V C 2.076 178.179 176.094 0.014 0.000 1.055 355 V CA 2.224 64.546 62.300 0.035 0.000 1.049 355 V CB -0.686 31.147 31.823 0.016 0.000 0.662 355 V HN 0.652 nan 8.190 nan 0.000 0.455 356 E N -0.508 119.696 120.200 0.007 0.000 2.479 356 E HA 0.225 4.613 4.350 0.064 0.000 0.193 356 E C 1.462 178.028 176.600 -0.056 0.000 1.049 356 E CA 0.508 56.898 56.400 -0.017 0.000 0.870 356 E CB 0.255 29.951 29.700 -0.008 0.000 0.944 356 E HN 0.618 nan 8.360 nan 0.000 0.492 357 G N 2.536 111.288 108.800 -0.080 0.000 2.176 357 G HA2 -0.274 3.725 3.960 0.064 0.000 0.252 357 G HA3 -0.274 3.725 3.960 0.064 0.000 0.252 357 G C 0.135 174.930 174.900 -0.175 0.000 1.024 357 G CA -0.127 44.786 45.100 -0.312 0.000 0.755 357 G HN 0.016 nan 8.290 nan 0.000 0.507 358 R N 0.217 120.715 120.500 -0.003 0.000 2.679 358 R HA 0.398 4.776 4.340 0.064 0.000 0.269 358 R C 1.872 178.218 176.300 0.076 0.000 1.076 358 R CA 0.390 56.502 56.100 0.020 0.000 1.160 358 R CB 0.497 30.799 30.300 0.004 0.000 1.054 358 R HN 0.595 nan 8.270 nan 0.000 0.507 359 S N -1.391 114.323 115.700 0.023 0.000 2.527 359 S HA -0.039 4.469 4.470 0.064 0.000 0.222 359 S C 0.883 175.446 174.600 -0.062 0.000 0.985 359 S CA 0.417 58.622 58.200 0.009 0.000 0.921 359 S CB -0.092 63.109 63.200 0.002 0.000 0.772 359 S HN 0.764 nan 8.310 nan 0.000 0.529 360 T N -1.877 112.630 114.554 -0.078 0.000 2.883 360 T HA 0.470 4.859 4.350 0.064 0.000 0.301 360 T C 0.755 175.346 174.700 -0.182 0.000 1.158 360 T CA -0.049 61.965 62.100 -0.143 0.000 1.007 360 T CB 1.249 70.041 68.868 -0.127 0.000 1.186 360 T HN 0.097 nan 8.240 nan 0.000 0.499 361 T N -1.682 112.715 114.554 -0.262 0.000 3.098 361 T HA 0.169 4.558 4.350 0.064 0.000 0.266 361 T C 1.370 175.876 174.700 -0.324 0.000 1.145 361 T CA 0.693 62.596 62.100 -0.329 0.000 1.092 361 T CB -0.577 67.932 68.868 -0.599 0.000 0.908 361 T HN 1.070 nan 8.240 nan 0.000 0.526 362 G N 0.889 109.412 108.800 -0.462 0.000 4.637 362 G HA2 0.401 4.399 3.960 0.064 0.000 0.308 362 G HA3 0.401 4.399 3.960 0.064 0.000 0.308 362 G C -0.215 174.434 174.900 -0.419 0.000 1.377 362 G CA -0.476 44.006 45.100 -1.029 0.000 1.176 362 G HN 0.253 nan 8.290 nan 0.000 0.601 363 D N -0.103 120.179 120.400 -0.195 0.000 2.811 363 D HA -0.184 4.495 4.640 0.064 0.000 0.231 363 D C 1.725 178.023 176.300 -0.002 0.000 1.157 363 D CA 2.195 56.169 54.000 -0.044 0.000 0.716 363 D CB -1.109 39.710 40.800 0.032 0.000 1.077 363 D HN 1.200 nan 8.370 nan 0.000 0.428 364 G N -2.215 106.566 108.800 -0.031 0.000 2.217 364 G HA2 -0.287 3.712 3.960 0.064 0.000 0.246 364 G HA3 -0.287 3.712 3.960 0.064 0.000 0.246 364 G C 0.425 175.344 174.900 0.032 0.000 0.990 364 G CA 0.284 45.385 45.100 0.001 0.000 0.627 364 G HN 0.540 nan 8.290 nan 0.000 0.522 365 L N 0.331 121.603 121.223 0.083 0.000 2.399 365 L HA 0.548 4.926 4.340 0.064 0.000 0.265 365 L C 1.676 178.642 176.870 0.160 0.000 1.089 365 L CA -0.292 54.647 54.840 0.165 0.000 0.802 365 L CB 1.164 43.399 42.059 0.293 0.000 1.180 365 L HN 0.219 nan 8.230 nan 0.000 0.454 366 Q N 1.055 120.907 119.800 0.086 0.000 2.033 366 Q HA -0.021 4.357 4.340 0.064 0.000 0.196 366 Q C -0.431 175.468 176.000 -0.168 0.000 0.970 366 Q CA 1.172 56.887 55.803 -0.147 0.000 0.828 366 Q CB 0.191 28.727 28.738 -0.337 0.000 0.895 366 Q HN 0.577 nan 8.270 nan 0.000 0.440 367 W N -0.756 120.618 121.300 0.123 0.000 2.578 367 W HA 0.661 5.284 4.660 -0.061 0.000 0.346 367 W C -0.002 176.162 176.519 -0.592 0.000 1.075 367 W CA -0.485 56.797 57.345 -0.105 0.000 1.233 367 W CB 1.613 30.994 29.460 -0.131 0.000 1.358 367 W HN 0.149 nan 8.180 nan 0.000 0.574 368 G N 0.021 108.322 108.800 -0.831 0.000 2.690 368 G HA2 0.620 4.619 3.960 0.064 0.000 0.291 368 G HA3 0.620 4.619 3.960 0.064 0.000 0.291 368 G C -2.233 172.096 174.900 -0.952 0.000 1.403 368 G CA -0.833 43.217 45.100 -1.751 0.000 0.864 368 G HN 0.292 nan 8.290 nan 0.000 0.480 369 V N 1.035 120.377 119.914 -0.953 0.000 2.448 369 V HA 0.516 4.675 4.120 0.064 0.000 0.295 369 V C -0.067 175.794 176.094 -0.389 0.000 1.025 369 V CA -0.710 61.209 62.300 -0.634 0.000 0.859 369 V CB 1.406 32.739 31.823 -0.817 0.000 0.988 369 V HN 0.728 nan 8.190 nan 0.000 0.431 370 L N 5.628 126.707 121.223 -0.240 0.000 2.289 370 L HA 0.705 5.083 4.340 0.064 0.000 0.285 370 L C -1.014 175.815 176.870 -0.068 0.000 1.049 370 L CA -0.486 54.277 54.840 -0.129 0.000 0.804 370 L CB 1.358 43.328 42.059 -0.148 0.000 1.195 370 L HN 0.626 nan 8.230 nan 0.000 0.428 371 L N 4.948 126.172 121.223 0.002 0.000 2.409 371 L HA 0.836 5.214 4.340 0.064 0.000 0.272 371 L C -0.425 176.456 176.870 0.019 0.000 0.980 371 L CA 0.027 54.907 54.840 0.068 0.000 0.826 371 L CB 1.755 43.940 42.059 0.209 0.000 1.268 371 L HN 0.578 nan 8.230 nan 0.000 0.407 372 G N 3.723 112.515 108.800 -0.014 0.000 2.482 372 G HA2 0.713 4.711 3.960 0.064 0.000 0.317 372 G HA3 0.713 4.711 3.960 0.064 0.000 0.317 372 G C -1.603 173.271 174.900 -0.044 0.000 1.241 372 G CA -0.511 44.488 45.100 -0.168 0.000 0.967 372 G HN 0.607 nan 8.290 nan 0.000 0.482 373 F N -0.419 119.543 119.950 0.020 0.000 2.613 373 F HA 0.927 5.490 4.527 0.061 0.000 0.310 373 F C 0.174 175.977 175.800 0.004 0.000 1.085 373 F CA -0.984 57.010 58.000 -0.009 0.000 0.945 373 F CB 1.901 40.898 39.000 -0.005 0.000 1.298 373 F HN 0.940 nan 8.300 nan 0.000 0.455 374 G N 0.067 108.950 108.800 0.138 0.000 2.488 374 G HA2 0.566 4.564 3.960 0.064 0.000 0.301 374 G HA3 0.566 4.564 3.960 0.064 0.000 0.301 374 G C -3.498 171.418 174.900 0.026 0.000 1.339 374 G CA -1.733 43.465 45.100 0.163 0.000 0.803 374 G HN 0.428 nan 8.290 nan 0.000 0.482 375 P HA 0.187 nan 4.420 nan 0.000 0.264 375 P C 0.917 178.220 177.300 0.004 0.000 1.156 375 P CA 2.288 65.418 63.100 0.050 0.000 0.756 375 P CB 0.717 32.465 31.700 0.080 0.000 0.764 376 G N 1.927 110.746 108.800 0.031 0.000 3.400 376 G HA2 -0.114 3.884 3.960 0.064 0.000 0.111 376 G HA3 -0.114 3.884 3.960 0.064 0.000 0.111 376 G C -0.865 174.056 174.900 0.035 0.000 2.370 376 G CA -0.530 44.577 45.100 0.012 0.000 1.153 376 G HN 0.553 nan 8.290 nan 0.000 0.329 377 L N 3.226 124.459 121.223 0.017 0.000 2.367 377 L HA 0.700 5.079 4.340 0.064 0.000 0.275 377 L C 0.193 177.019 176.870 -0.073 0.000 1.129 377 L CA -0.036 54.795 54.840 -0.015 0.000 0.839 377 L CB 1.268 43.326 42.059 -0.001 0.000 1.133 377 L HN 0.309 nan 8.230 nan 0.000 0.453 378 S N 5.801 121.391 115.700 -0.183 0.000 2.462 378 S HA 0.634 5.142 4.470 0.064 0.000 0.294 378 S C -0.438 174.042 174.600 -0.201 0.000 1.144 378 S CA -0.581 57.445 58.200 -0.290 0.000 1.088 378 S CB 1.160 63.932 63.200 -0.713 0.000 1.009 378 S HN 0.324 nan 8.310 nan 0.000 0.484 379 I N 3.096 123.614 120.570 -0.088 0.000 2.389 379 I HA 0.376 4.584 4.170 0.064 0.000 0.288 379 I C -0.018 176.103 176.117 0.006 0.000 0.999 379 I CA -0.541 60.761 61.300 0.003 0.000 1.129 379 I CB 1.354 39.364 38.000 0.018 0.000 1.288 379 I HN 0.544 nan 8.210 nan 0.000 0.444 380 E N 5.037 125.259 120.200 0.037 0.000 2.129 380 E HA 0.399 4.787 4.350 0.064 0.000 0.268 380 E C -0.680 175.930 176.600 0.016 0.000 0.900 380 E CA -0.375 56.043 56.400 0.029 0.000 0.755 380 E CB 2.181 31.910 29.700 0.048 0.000 1.117 380 E HN 0.399 nan 8.360 nan 0.000 0.410 381 T N 2.194 116.747 114.554 -0.002 0.000 2.791 381 T HA 0.367 4.755 4.350 0.064 0.000 0.288 381 T C -0.186 174.488 174.700 -0.044 0.000 0.999 381 T CA -0.495 61.591 62.100 -0.024 0.000 0.952 381 T CB 1.107 69.959 68.868 -0.026 0.000 0.938 381 T HN 0.081 nan 8.240 nan 0.000 0.444 382 V N 4.108 123.980 119.914 -0.069 0.000 2.448 382 V HA 0.435 4.593 4.120 0.064 0.000 0.295 382 V C 0.005 176.032 176.094 -0.112 0.000 1.025 382 V CA -0.893 61.363 62.300 -0.073 0.000 0.859 382 V CB 1.845 33.628 31.823 -0.067 0.000 0.988 382 V HN 0.657 nan 8.190 nan 0.000 0.431 383 V N 6.676 126.540 119.914 -0.083 0.000 2.406 383 V HA 0.428 4.586 4.120 0.064 0.000 0.272 383 V C -0.018 176.075 176.094 -0.001 0.000 1.043 383 V CA -0.214 62.035 62.300 -0.085 0.000 0.915 383 V CB 1.233 33.015 31.823 -0.068 0.000 0.988 383 V HN 0.616 nan 8.190 nan 0.000 0.466 384 L N 5.351 126.547 121.223 -0.044 0.000 2.334 384 L HA 0.672 5.051 4.340 0.064 0.000 0.273 384 L C 0.001 176.981 176.870 0.183 0.000 1.013 384 L CA -0.715 54.155 54.840 0.051 0.000 0.816 384 L CB 2.077 44.102 42.059 -0.057 0.000 1.278 384 L HN 0.536 nan 8.230 nan 0.000 0.431 385 R N 1.138 121.760 120.500 0.205 0.000 2.387 385 R HA 0.391 4.769 4.340 0.064 0.000 0.314 385 R C -0.168 176.256 176.300 0.208 0.000 0.958 385 R CA -0.387 55.715 56.100 0.003 0.000 0.846 385 R CB 1.686 31.794 30.300 -0.320 0.000 1.147 385 R HN 0.815 nan 8.270 nan 0.000 0.447 386 S N 4.268 120.114 115.700 0.243 0.000 2.589 386 S HA 0.288 4.797 4.470 0.064 0.000 0.265 386 S C 0.255 174.808 174.600 -0.078 0.000 1.342 386 S CA -0.523 57.754 58.200 0.128 0.000 1.005 386 S CB 0.851 64.043 63.200 -0.012 0.000 0.909 386 S HN 0.457 nan 8.310 nan 0.000 0.555 387 M N 2.139 121.629 119.600 -0.184 0.000 2.508 387 M HA 0.497 5.015 4.480 0.064 0.000 0.327 387 M C -2.617 173.548 176.300 -0.225 0.000 1.160 387 M CA -2.634 52.549 55.300 -0.194 0.000 0.980 387 M CB 1.201 33.675 32.600 -0.209 0.000 1.693 387 M HN 0.516 nan 8.290 nan 0.000 0.452 388 P HA 0.303 nan 4.420 nan 0.000 0.275 388 P C -1.126 175.916 177.300 -0.429 0.000 1.228 388 P CA -0.178 62.739 63.100 -0.306 0.000 0.786 388 P CB 0.624 32.133 31.700 -0.319 0.000 0.927 389 L N 4.041 125.022 121.223 -0.402 0.000 2.296 389 L HA 0.351 4.729 4.340 0.064 0.000 0.286 389 L C 0.531 177.132 176.870 -0.447 0.000 1.023 389 L CA -0.668 53.920 54.840 -0.419 0.000 0.812 389 L CB 0.851 42.726 42.059 -0.307 0.000 1.223 389 L HN 0.389 nan 8.230 nan 0.000 0.421 390 H N 2.711 121.672 119.070 -0.181 0.000 2.623 390 H HA 0.328 4.925 4.556 0.067 0.000 0.299 390 H C -0.395 174.833 175.328 -0.166 0.000 1.052 390 H CA -0.601 55.386 56.048 -0.101 0.000 1.231 390 H CB 0.493 30.216 29.762 -0.064 0.000 1.389 390 H HN 0.550 nan 8.280 nan 0.000 0.469 391 H N 0.000 119.112 119.070 0.071 0.000 2.539 391 H HA 0.000 4.594 4.556 0.064 0.000 0.296 391 H CA 0.000 56.068 56.048 0.032 0.000 1.023 391 H CB 0.000 29.768 29.762 0.011 0.000 1.292 391 H HN 0.000 nan 8.280 nan 0.000 0.496