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 2z55_1_B DATA FIRST_RESID 1 DATA SEQUENCE QAGFDLLNDG RPETLWLGIG TLLMLIGTFY FIARGWGVTD KEAREYYAIT DATA SEQUENCE ILVPGIASAA YLAMFFGIGV TEVELASGTV LDIYYARYAD WLFTTPLLLL DATA SEQUENCE DLALLAKVDR VTIGTLIGVD ALMIVTGLIG ALSKTPLARY TWWLFSTIAF DATA SEQUENCE LFVLYYLLTS LRSAAAKRSE EVRSTFNTLT ALVAVLWTAY PILWIVGTEG DATA SEQUENCE AGVVGLGIET LAFMVLDVTA KVGFGFVLLR SRAILGET 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.954 176.000 -0.077 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 A N -1.205 121.533 122.820 -0.137 0.000 2.534 2 A HA 0.928 5.247 4.320 -0.001 0.000 0.300 2 A C 0.639 178.013 177.584 -0.350 0.000 1.223 2 A CA -0.248 51.596 52.037 -0.321 0.000 0.666 2 A CB 0.138 18.789 19.000 -0.581 0.000 1.316 2 A HN 0.171 nan 8.150 nan 0.000 0.468 3 G N -0.976 107.510 108.800 -0.523 0.000 2.679 3 G HA2 0.346 4.305 3.960 -0.001 0.000 0.185 3 G HA3 0.346 4.305 3.960 -0.001 0.000 0.185 3 G C 0.556 175.336 174.900 -0.199 0.000 1.656 3 G CA 0.593 45.507 45.100 -0.309 0.000 0.892 3 G HN 1.269 nan 8.290 nan 0.000 0.389 4 F N -0.098 119.778 119.950 -0.124 0.000 3.048 4 F HA -0.186 4.340 4.527 -0.001 0.000 0.287 4 F C 0.515 176.218 175.800 -0.163 0.000 0.796 4 F CA 0.352 58.229 58.000 -0.205 0.000 1.111 4 F CB -0.938 37.860 39.000 -0.337 0.000 1.320 4 F HN 0.255 nan 8.300 nan 0.000 0.430 5 D N 1.741 122.171 120.400 0.051 0.000 2.896 5 D HA 0.259 4.898 4.640 -0.001 0.000 0.240 5 D C 1.227 177.524 176.300 -0.004 0.000 1.193 5 D CA 0.004 54.008 54.000 0.006 0.000 0.983 5 D CB -0.122 40.672 40.800 -0.010 0.000 1.074 5 D HN 0.296 nan 8.370 nan 0.000 0.496 6 L N 0.218 121.443 121.223 0.002 0.000 2.151 6 L HA -0.229 4.110 4.340 -0.001 0.000 0.215 6 L C 1.387 178.240 176.870 -0.028 0.000 1.084 6 L CA 0.910 55.760 54.840 0.017 0.000 0.764 6 L CB -0.219 41.898 42.059 0.098 0.000 0.891 6 L HN 0.377 nan 8.230 nan 0.000 0.435 7 L N -1.276 119.884 121.223 -0.105 0.000 2.640 7 L HA 0.136 4.475 4.340 -0.001 0.000 0.230 7 L C 0.668 177.505 176.870 -0.055 0.000 1.123 7 L CA 0.163 54.936 54.840 -0.112 0.000 0.900 7 L CB -0.386 41.542 42.059 -0.218 0.000 1.146 7 L HN 0.226 nan 8.230 nan 0.000 0.484 8 N N 1.727 120.404 118.700 -0.039 0.000 2.746 8 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 8 N C -0.395 175.101 175.510 -0.025 0.000 1.055 8 N CA 0.958 53.994 53.050 -0.024 0.000 0.699 8 N CB -0.907 37.571 38.487 -0.015 0.000 0.919 8 N HN 0.609 nan 8.380 nan 0.000 0.548 9 D N -1.606 118.777 120.400 -0.028 0.000 2.785 9 D HA 0.350 4.989 4.640 -0.001 0.000 0.324 9 D C 0.862 177.155 176.300 -0.012 0.000 1.523 9 D CA 0.262 54.248 54.000 -0.022 0.000 0.789 9 D CB -0.385 40.398 40.800 -0.029 0.000 1.171 9 D HN 0.465 nan 8.370 nan 0.000 0.447 10 G N 1.337 110.131 108.800 -0.009 0.000 2.295 10 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.287 10 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.287 10 G C -0.078 174.832 174.900 0.016 0.000 1.055 10 G CA -0.110 44.991 45.100 0.001 0.000 0.922 10 G HN 0.485 nan 8.290 nan 0.000 0.503 11 R N -0.230 120.279 120.500 0.016 0.000 2.629 11 R HA 0.264 4.603 4.340 -0.001 0.000 0.275 11 R C -1.782 174.537 176.300 0.032 0.000 1.719 11 R CA -1.514 54.612 56.100 0.043 0.000 1.472 11 R CB 1.911 32.242 30.300 0.052 0.000 1.237 11 R HN 0.141 nan 8.270 nan 0.000 0.589 12 P HA -0.196 nan 4.420 nan 0.000 0.223 12 P C 0.740 178.053 177.300 0.021 0.000 1.151 12 P CA 1.037 64.172 63.100 0.059 0.000 0.787 12 P CB 0.441 32.188 31.700 0.078 0.000 0.788 13 E N 0.925 121.166 120.200 0.068 0.000 2.268 13 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 13 E C 1.411 177.983 176.600 -0.047 0.000 0.995 13 E CA 1.805 58.265 56.400 0.100 0.000 0.836 13 E CB -1.727 28.078 29.700 0.175 0.000 0.763 13 E HN 0.289 nan 8.360 nan 0.000 0.491 14 T N 0.328 114.852 114.554 -0.049 0.000 2.822 14 T HA -0.149 4.200 4.350 -0.001 0.000 0.270 14 T C 1.893 176.584 174.700 -0.015 0.000 1.064 14 T CA 1.002 63.096 62.100 -0.010 0.000 1.131 14 T CB -0.403 68.434 68.868 -0.051 0.000 0.858 14 T HN 0.154 nan 8.240 nan 0.000 0.483 15 L N -0.786 120.268 121.223 -0.283 0.000 2.362 15 L HA 0.101 4.440 4.340 -0.001 0.000 0.219 15 L C 1.512 178.106 176.870 -0.460 0.000 1.134 15 L CA 1.403 55.955 54.840 -0.479 0.000 0.807 15 L CB -0.923 40.586 42.059 -0.916 0.000 0.927 15 L HN 0.515 nan 8.230 nan 0.000 0.447 16 W N -0.894 120.375 121.300 -0.052 0.000 2.812 16 W HA 0.068 4.728 4.660 -0.001 0.000 0.263 16 W C 2.251 178.797 176.519 0.045 0.000 1.284 16 W CA -0.454 56.869 57.345 -0.037 0.000 1.430 16 W CB -0.034 29.408 29.460 -0.030 0.000 1.088 16 W HN -0.008 nan 8.180 nan 0.000 0.623 17 L N -0.014 121.333 121.223 0.205 0.000 2.095 17 L HA 0.083 4.422 4.340 -0.001 0.000 0.204 17 L C 2.694 179.637 176.870 0.123 0.000 1.080 17 L CA 1.436 56.391 54.840 0.191 0.000 0.759 17 L CB -1.310 40.816 42.059 0.112 0.000 0.914 17 L HN 0.096 nan 8.230 nan 0.000 0.439 18 G N 0.438 109.204 108.800 -0.055 0.000 2.418 18 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 18 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 18 G C 1.599 176.358 174.900 -0.235 0.000 1.158 18 G CA 0.623 45.440 45.100 -0.472 0.000 0.771 18 G HN 0.247 nan 8.290 nan 0.000 0.545 19 I N 1.202 121.719 120.570 -0.089 0.000 2.252 19 I HA -0.073 4.096 4.170 -0.001 0.000 0.245 19 I C 3.101 179.187 176.117 -0.053 0.000 1.102 19 I CA 0.955 62.223 61.300 -0.054 0.000 1.385 19 I CB -0.567 37.451 38.000 0.029 0.000 1.064 19 I HN 0.246 nan 8.210 nan 0.000 0.414 20 G N 0.639 109.458 108.800 0.030 0.000 2.446 20 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 20 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 20 G C 1.636 176.360 174.900 -0.293 0.000 1.168 20 G CA 1.529 46.517 45.100 -0.187 0.000 0.771 20 G HN 0.294 nan 8.290 nan 0.000 0.551 21 T N 1.744 116.271 114.554 -0.045 0.000 2.607 21 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 21 T C 2.276 176.898 174.700 -0.131 0.000 1.049 21 T CA 1.057 63.112 62.100 -0.075 0.000 1.162 21 T CB -0.323 68.455 68.868 -0.151 0.000 0.863 21 T HN -0.013 nan 8.240 nan 0.000 0.424 22 L N 0.852 121.982 121.223 -0.154 0.000 1.963 22 L HA -0.102 4.237 4.340 -0.001 0.000 0.220 22 L C 2.596 179.399 176.870 -0.113 0.000 1.076 22 L CA 1.845 56.604 54.840 -0.135 0.000 0.772 22 L CB -1.435 40.540 42.059 -0.139 0.000 0.892 22 L HN 0.353 nan 8.230 nan 0.000 0.435 23 L N -1.417 119.732 121.223 -0.124 0.000 2.081 23 L HA -0.308 4.031 4.340 -0.001 0.000 0.212 23 L C 2.681 179.483 176.870 -0.114 0.000 1.080 23 L CA 1.110 55.879 54.840 -0.118 0.000 0.754 23 L CB -0.509 41.476 42.059 -0.123 0.000 0.893 23 L HN 0.334 nan 8.230 nan 0.000 0.433 24 M N -0.598 118.923 119.600 -0.132 0.000 2.099 24 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 24 M C 2.376 178.670 176.300 -0.010 0.000 1.067 24 M CA 1.697 56.945 55.300 -0.088 0.000 1.124 24 M CB -1.015 31.516 32.600 -0.115 0.000 1.353 24 M HN 0.231 nan 8.290 nan 0.000 0.410 25 L N 0.358 121.588 121.223 0.012 0.000 1.989 25 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 25 L C 2.505 179.480 176.870 0.174 0.000 1.071 25 L CA 1.314 56.225 54.840 0.118 0.000 0.749 25 L CB -0.852 41.231 42.059 0.040 0.000 0.890 25 L HN 0.319 nan 8.230 nan 0.000 0.431 26 I N -2.346 118.248 120.570 0.040 0.000 2.493 26 I HA -0.044 4.125 4.170 -0.001 0.000 0.254 26 I C 2.272 178.418 176.117 0.050 0.000 1.160 26 I CA 1.599 62.928 61.300 0.048 0.000 1.445 26 I CB -0.814 37.166 38.000 -0.033 0.000 1.086 26 I HN 0.058 nan 8.210 nan 0.000 0.433 27 G N 0.680 109.444 108.800 -0.060 0.000 2.402 27 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 27 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 27 G C 1.512 176.221 174.900 -0.318 0.000 1.162 27 G CA 1.234 46.168 45.100 -0.277 0.000 0.777 27 G HN 0.417 nan 8.290 nan 0.000 0.539 28 T N 1.235 115.770 114.554 -0.031 0.000 2.674 28 T HA -0.096 4.253 4.350 -0.001 0.000 0.265 28 T C 2.025 176.758 174.700 0.056 0.000 1.039 28 T CA 1.160 63.289 62.100 0.048 0.000 1.150 28 T CB -0.359 68.563 68.868 0.090 0.000 0.864 28 T HN 0.196 nan 8.240 nan 0.000 0.427 29 F N 0.008 119.994 119.950 0.059 0.000 2.365 29 F HA 0.085 4.611 4.527 -0.001 0.000 0.300 29 F C 2.065 177.943 175.800 0.130 0.000 1.090 29 F CA -0.016 58.041 58.000 0.095 0.000 1.408 29 F CB -0.598 38.440 39.000 0.063 0.000 1.060 29 F HN 0.187 nan 8.300 nan 0.000 0.534 30 Y N -0.480 119.910 120.300 0.149 0.000 2.220 30 Y HA -0.160 4.389 4.550 -0.001 0.000 0.291 30 Y C 2.071 178.161 175.900 0.316 0.000 1.129 30 Y CA 1.168 59.356 58.100 0.146 0.000 1.161 30 Y CB -0.816 37.659 38.460 0.026 0.000 0.997 30 Y HN 0.062 nan 8.280 nan 0.000 0.522 31 F N -0.525 119.488 119.950 0.105 0.000 2.186 31 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 31 F C 2.256 178.099 175.800 0.073 0.000 1.090 31 F CA 0.712 58.765 58.000 0.087 0.000 1.307 31 F CB -0.223 38.899 39.000 0.203 0.000 1.019 31 F HN 0.044 nan 8.300 nan 0.000 0.489 32 I N 0.356 121.070 120.570 0.239 0.000 2.099 32 I HA -0.345 3.825 4.170 -0.001 0.000 0.239 32 I C 2.793 179.018 176.117 0.180 0.000 1.066 32 I CA 1.345 62.743 61.300 0.163 0.000 1.324 32 I CB -0.766 37.269 38.000 0.058 0.000 1.037 32 I HN 0.074 nan 8.210 nan 0.000 0.401 33 A N 0.685 123.580 122.820 0.125 0.000 1.865 33 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 33 A C 2.315 179.897 177.584 -0.003 0.000 1.191 33 A CA 2.100 54.179 52.037 0.070 0.000 0.623 33 A CB -0.676 18.340 19.000 0.025 0.000 0.826 33 A HN 0.291 nan 8.150 nan 0.000 0.444 34 R N -0.070 120.345 120.500 -0.143 0.000 2.211 34 R HA -0.102 4.237 4.340 -0.001 0.000 0.240 34 R C 1.670 177.821 176.300 -0.249 0.000 1.144 34 R CA 1.610 57.599 56.100 -0.184 0.000 0.992 34 R CB -0.739 29.373 30.300 -0.313 0.000 0.869 34 R HN 0.460 nan 8.270 nan 0.000 0.462 35 G N -1.908 106.667 108.800 -0.375 0.000 3.159 35 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.232 35 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.232 35 G C 0.898 175.548 174.900 -0.416 0.000 1.116 35 G CA -0.266 44.245 45.100 -0.982 0.000 0.767 35 G HN 0.317 nan 8.290 nan 0.000 0.547 36 W N 1.820 122.945 121.300 -0.291 0.000 2.374 36 W HA -0.017 4.642 4.660 -0.002 0.000 0.288 36 W C 1.712 178.139 176.519 -0.153 0.000 1.218 36 W CA 1.464 58.705 57.345 -0.174 0.000 1.245 36 W CB -0.109 29.288 29.460 -0.105 0.000 1.126 36 W HN 0.217 nan 8.180 nan 0.000 0.545 37 G N 0.220 109.059 108.800 0.065 0.000 2.838 37 G HA2 0.067 4.026 3.960 -0.001 0.000 0.210 37 G HA3 0.067 4.026 3.960 -0.001 0.000 0.210 37 G C 0.187 175.039 174.900 -0.081 0.000 1.153 37 G CA -0.211 44.903 45.100 0.024 0.000 0.778 37 G HN -0.088 nan 8.290 nan 0.000 0.539 38 V N 1.956 121.766 119.914 -0.173 0.000 2.644 38 V HA 0.106 4.225 4.120 -0.001 0.000 0.305 38 V C 1.732 177.756 176.094 -0.116 0.000 1.053 38 V CA 1.479 63.681 62.300 -0.163 0.000 1.186 38 V CB 0.859 32.511 31.823 -0.284 0.000 0.895 38 V HN 0.476 nan 8.190 nan 0.000 0.490 39 T N -0.365 114.152 114.554 -0.062 0.000 2.999 39 T HA 0.059 4.408 4.350 -0.001 0.000 0.247 39 T C 0.670 175.354 174.700 -0.027 0.000 1.012 39 T CA -0.065 62.006 62.100 -0.049 0.000 1.048 39 T CB 0.004 68.852 68.868 -0.034 0.000 1.020 39 T HN 0.634 nan 8.240 nan 0.000 0.478 40 D N 2.250 122.647 120.400 -0.004 0.000 2.520 40 D HA -0.026 4.613 4.640 -0.001 0.000 0.243 40 D C 1.023 177.334 176.300 0.018 0.000 1.160 40 D CA 0.257 54.267 54.000 0.017 0.000 0.877 40 D CB 0.974 41.801 40.800 0.046 0.000 1.150 40 D HN 0.317 nan 8.370 nan 0.000 0.494 41 K N 3.425 123.827 120.400 0.004 0.000 2.057 41 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 41 K C 1.723 178.319 176.600 -0.006 0.000 1.049 41 K CA 1.194 57.475 56.287 -0.010 0.000 0.931 41 K CB 0.088 32.576 32.500 -0.020 0.000 0.714 41 K HN 0.560 nan 8.250 nan 0.000 0.440 42 E N -0.204 120.004 120.200 0.013 0.000 2.072 42 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 42 E C 1.722 178.374 176.600 0.087 0.000 0.982 42 E CA 0.961 57.363 56.400 0.004 0.000 0.803 42 E CB -0.076 29.657 29.700 0.054 0.000 0.755 42 E HN 0.370 nan 8.360 nan 0.000 0.453 43 A N 2.124 125.057 122.820 0.188 0.000 1.873 43 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 43 A C 2.238 180.020 177.584 0.330 0.000 1.186 43 A CA 1.592 53.815 52.037 0.310 0.000 0.616 43 A CB -0.640 18.494 19.000 0.224 0.000 0.823 43 A HN 0.406 nan 8.150 nan 0.000 0.442 44 R N -0.075 120.547 120.500 0.203 0.000 2.152 44 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 44 R C 1.848 178.231 176.300 0.138 0.000 1.117 44 R CA 1.595 57.803 56.100 0.178 0.000 0.981 44 R CB -0.528 29.777 30.300 0.007 0.000 0.870 44 R HN 0.644 nan 8.270 nan 0.000 0.451 45 E N 0.394 120.617 120.200 0.039 0.000 2.110 45 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 45 E C 1.217 177.774 176.600 -0.072 0.000 0.988 45 E CA 1.080 57.441 56.400 -0.064 0.000 0.804 45 E CB -0.098 29.495 29.700 -0.177 0.000 0.745 45 E HN 0.456 nan 8.360 nan 0.000 0.458 46 Y N -0.883 119.426 120.300 0.014 0.000 2.293 46 Y HA -0.189 4.360 4.550 -0.001 0.000 0.291 46 Y C 1.800 177.626 175.900 -0.124 0.000 1.137 46 Y CA 1.278 59.337 58.100 -0.067 0.000 1.202 46 Y CB -0.319 38.054 38.460 -0.146 0.000 0.990 46 Y HN 0.196 nan 8.280 nan 0.000 0.537 47 Y N -1.357 118.985 120.300 0.069 0.000 2.243 47 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 47 Y C 2.524 178.432 175.900 0.013 0.000 1.124 47 Y CA 0.923 59.021 58.100 -0.003 0.000 1.159 47 Y CB -0.678 37.767 38.460 -0.025 0.000 1.008 47 Y HN 0.042 nan 8.280 nan 0.000 0.527 48 A N 0.292 123.209 122.820 0.161 0.000 1.948 48 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 48 A C 2.136 179.772 177.584 0.086 0.000 1.177 48 A CA 2.121 54.210 52.037 0.086 0.000 0.636 48 A CB -1.030 17.989 19.000 0.033 0.000 0.815 48 A HN 0.516 nan 8.150 nan 0.000 0.449 49 I N -1.114 119.506 120.570 0.083 0.000 2.277 49 I HA -0.136 4.033 4.170 -0.001 0.000 0.243 49 I C 2.231 178.434 176.117 0.144 0.000 1.094 49 I CA 1.559 62.921 61.300 0.103 0.000 1.393 49 I CB -0.651 37.408 38.000 0.098 0.000 1.078 49 I HN 0.179 nan 8.210 nan 0.000 0.417 50 T N 1.230 115.859 114.554 0.125 0.000 3.051 50 T HA 0.037 4.386 4.350 -0.001 0.000 0.269 50 T C 1.777 176.638 174.700 0.267 0.000 1.127 50 T CA 0.999 63.184 62.100 0.141 0.000 1.107 50 T CB -0.124 68.678 68.868 -0.110 0.000 0.898 50 T HN 0.265 nan 8.240 nan 0.000 0.517 51 I N -0.066 120.649 120.570 0.243 0.000 2.585 51 I HA 0.062 4.231 4.170 -0.001 0.000 0.254 51 I C 2.103 178.337 176.117 0.197 0.000 1.129 51 I CA 0.620 62.093 61.300 0.288 0.000 1.455 51 I CB -0.118 38.008 38.000 0.210 0.000 1.111 51 I HN 0.179 nan 8.210 nan 0.000 0.433 52 L N 0.284 121.597 121.223 0.150 0.000 2.083 52 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 52 L C 2.544 179.499 176.870 0.142 0.000 1.083 52 L CA 0.997 55.906 54.840 0.115 0.000 0.752 52 L CB -0.362 41.753 42.059 0.093 0.000 0.899 52 L HN 0.082 nan 8.230 nan 0.000 0.433 53 V N 0.708 120.732 119.914 0.184 0.000 2.214 53 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 53 V C -0.229 175.976 176.094 0.184 0.000 1.051 53 V CA 2.381 64.798 62.300 0.196 0.000 1.003 53 V CB -2.036 29.925 31.823 0.229 0.000 0.635 53 V HN 0.382 nan 8.190 nan 0.000 0.447 54 P HA -0.114 nan 4.420 nan 0.000 0.222 54 P C 1.701 179.072 177.300 0.118 0.000 1.147 54 P CA 1.977 65.164 63.100 0.145 0.000 0.790 54 P CB -0.301 31.479 31.700 0.133 0.000 0.780 55 G N 1.242 110.115 108.800 0.122 0.000 2.459 55 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 55 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 55 G C 1.594 176.551 174.900 0.095 0.000 1.183 55 G CA 0.696 45.852 45.100 0.095 0.000 0.776 55 G HN 0.366 nan 8.290 nan 0.000 0.552 56 I N 0.613 121.242 120.570 0.098 0.000 2.252 56 I HA 0.010 4.179 4.170 -0.001 0.000 0.245 56 I C 2.858 179.049 176.117 0.123 0.000 1.102 56 I CA 1.517 62.873 61.300 0.094 0.000 1.385 56 I CB -0.131 37.926 38.000 0.095 0.000 1.064 56 I HN 0.203 nan 8.210 nan 0.000 0.414 57 A N 0.139 123.046 122.820 0.145 0.000 2.070 57 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 57 A C 2.342 180.034 177.584 0.180 0.000 1.159 57 A CA 1.927 54.072 52.037 0.179 0.000 0.656 57 A CB -0.754 18.343 19.000 0.161 0.000 0.800 57 A HN 0.557 nan 8.150 nan 0.000 0.453 58 S N -0.281 115.491 115.700 0.120 0.000 2.383 58 S HA 0.019 4.489 4.470 -0.001 0.000 0.227 58 S C 2.275 176.953 174.600 0.130 0.000 1.026 58 S CA 1.053 59.317 58.200 0.106 0.000 0.981 58 S CB -0.325 62.933 63.200 0.097 0.000 0.818 58 S HN 0.789 nan 8.310 nan 0.000 0.472 59 A N 1.756 124.649 122.820 0.123 0.000 1.854 59 A HA 0.227 4.546 4.320 -0.001 0.000 0.214 59 A C 2.385 180.037 177.584 0.113 0.000 1.192 59 A CA 1.531 53.637 52.037 0.116 0.000 0.611 59 A CB -1.271 17.787 19.000 0.096 0.000 0.832 59 A HN 0.485 nan 8.150 nan 0.000 0.442 60 A N -1.279 121.603 122.820 0.104 0.000 1.873 60 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 60 A C 2.126 179.722 177.584 0.020 0.000 1.193 60 A CA 1.893 53.955 52.037 0.043 0.000 0.629 60 A CB -0.992 18.023 19.000 0.025 0.000 0.826 60 A HN 0.579 nan 8.150 nan 0.000 0.447 61 Y N -0.993 119.291 120.300 -0.026 0.000 2.128 61 Y HA -0.169 4.380 4.550 -0.001 0.000 0.284 61 Y C 2.256 178.142 175.900 -0.023 0.000 1.154 61 Y CA 1.701 59.778 58.100 -0.037 0.000 1.149 61 Y CB -0.449 37.988 38.460 -0.038 0.000 0.976 61 Y HN 0.319 nan 8.280 nan 0.000 0.505 62 L N -0.227 121.063 121.223 0.111 0.000 2.131 62 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 62 L C 2.297 179.231 176.870 0.106 0.000 1.092 62 L CA 1.894 56.751 54.840 0.028 0.000 0.759 62 L CB -0.976 41.119 42.059 0.060 0.000 0.903 62 L HN 0.159 nan 8.230 nan 0.000 0.435 63 A N -0.918 121.976 122.820 0.123 0.000 1.898 63 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 63 A C 2.228 179.867 177.584 0.091 0.000 1.181 63 A CA 1.903 54.023 52.037 0.138 0.000 0.620 63 A CB -0.471 18.561 19.000 0.053 0.000 0.819 63 A HN 0.502 nan 8.150 nan 0.000 0.442 64 M N -2.079 117.527 119.600 0.010 0.000 2.319 64 M HA 0.010 4.489 4.480 -0.001 0.000 0.265 64 M C 1.999 178.363 176.300 0.106 0.000 1.068 64 M CA 1.082 56.415 55.300 0.056 0.000 1.118 64 M CB -0.335 32.150 32.600 -0.191 0.000 1.395 64 M HN 0.524 nan 8.290 nan 0.000 0.435 65 F N 1.196 121.077 119.950 -0.116 0.000 2.014 65 F HA -0.187 4.340 4.527 -0.001 0.000 0.295 65 F C 1.782 177.538 175.800 -0.072 0.000 1.145 65 F CA 1.688 59.585 58.000 -0.171 0.000 1.178 65 F CB -0.626 38.159 39.000 -0.358 0.000 0.972 65 F HN -0.068 nan 8.300 nan 0.000 0.476 66 F N 0.763 120.705 119.950 -0.015 0.000 2.236 66 F HA 0.031 4.557 4.527 -0.002 0.000 0.302 66 F C 2.392 178.126 175.800 -0.110 0.000 1.073 66 F CA 1.478 59.403 58.000 -0.126 0.000 1.336 66 F CB -1.080 37.942 39.000 0.036 0.000 1.040 66 F HN 0.340 nan 8.300 nan 0.000 0.507 67 G N -0.754 108.125 108.800 0.131 0.000 2.255 67 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.196 67 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.196 67 G C 1.165 176.112 174.900 0.078 0.000 0.998 67 G CA 0.175 45.323 45.100 0.080 0.000 0.656 67 G HN 0.339 nan 8.290 nan 0.000 0.490 68 I N 1.522 122.165 120.570 0.121 0.000 2.286 68 I HA 0.049 4.218 4.170 -0.001 0.000 0.248 68 I C 2.629 178.792 176.117 0.078 0.000 1.115 68 I CA 1.550 62.919 61.300 0.116 0.000 1.392 68 I CB -0.360 37.724 38.000 0.139 0.000 1.065 68 I HN 0.245 nan 8.210 nan 0.000 0.418 69 G N 1.326 110.089 108.800 -0.061 0.000 3.061 69 G HA2 0.248 4.207 3.960 -0.001 0.000 0.208 69 G HA3 0.248 4.207 3.960 -0.001 0.000 0.208 69 G C 0.461 174.959 174.900 -0.670 0.000 1.175 69 G CA 0.102 44.927 45.100 -0.458 0.000 0.812 69 G HN 0.196 nan 8.290 nan 0.000 0.523 70 V N -0.631 119.109 119.914 -0.289 0.000 3.019 70 V HA 0.858 4.977 4.120 -0.001 0.000 0.317 70 V C -0.086 176.049 176.094 0.068 0.000 1.094 70 V CA -0.783 61.293 62.300 -0.373 0.000 1.000 70 V CB 1.618 33.016 31.823 -0.709 0.000 1.060 70 V HN 0.187 nan 8.190 nan 0.000 0.443 71 T N -1.026 113.539 114.554 0.019 0.000 2.933 71 T HA 0.593 4.942 4.350 -0.001 0.000 0.305 71 T C -0.946 173.724 174.700 -0.049 0.000 1.092 71 T CA -0.702 61.412 62.100 0.023 0.000 1.008 71 T CB 1.978 70.857 68.868 0.018 0.000 1.102 71 T HN 0.573 nan 8.240 nan 0.000 0.469 72 E N 1.468 121.639 120.200 -0.049 0.000 1.996 72 E HA 0.460 4.809 4.350 -0.001 0.000 0.280 72 E C -0.722 175.854 176.600 -0.041 0.000 1.092 72 E CA -0.270 56.102 56.400 -0.046 0.000 0.862 72 E CB 0.614 30.291 29.700 -0.038 0.000 1.066 72 E HN 0.524 nan 8.360 nan 0.000 0.396 73 V N 4.495 124.387 119.914 -0.037 0.000 2.318 73 V HA 0.150 4.269 4.120 -0.001 0.000 0.271 73 V C 0.352 176.434 176.094 -0.021 0.000 1.030 73 V CA -0.687 61.594 62.300 -0.031 0.000 0.844 73 V CB 0.914 32.720 31.823 -0.028 0.000 1.015 73 V HN 0.566 nan 8.190 nan 0.000 0.460 74 E N 3.686 123.876 120.200 -0.017 0.000 2.313 74 E HA 0.355 4.705 4.350 -0.001 0.000 0.276 74 E C -0.497 176.104 176.600 0.002 0.000 1.031 74 E CA -0.422 55.974 56.400 -0.008 0.000 0.857 74 E CB 2.295 31.991 29.700 -0.007 0.000 1.040 74 E HN 0.494 nan 8.360 nan 0.000 0.408 75 L N 1.723 122.951 121.223 0.008 0.000 2.399 75 L HA 0.241 4.580 4.340 -0.001 0.000 0.266 75 L C 1.280 178.164 176.870 0.023 0.000 1.114 75 L CA -0.035 54.818 54.840 0.021 0.000 0.804 75 L CB 1.060 43.134 42.059 0.025 0.000 1.146 75 L HN 0.729 nan 8.230 nan 0.000 0.451 76 A N 1.570 124.410 122.820 0.033 0.000 2.054 76 A HA -0.234 4.085 4.320 -0.001 0.000 0.223 76 A C 1.971 179.570 177.584 0.024 0.000 1.169 76 A CA 2.308 54.364 52.037 0.030 0.000 0.655 76 A CB -0.863 18.162 19.000 0.041 0.000 0.812 76 A HN 0.901 nan 8.150 nan 0.000 0.462 77 S N -3.055 112.659 115.700 0.025 0.000 2.548 77 S HA 0.414 4.883 4.470 -0.001 0.000 0.215 77 S C 1.431 176.039 174.600 0.014 0.000 0.976 77 S CA 0.972 59.183 58.200 0.020 0.000 0.908 77 S CB 0.152 63.365 63.200 0.022 0.000 0.781 77 S HN 1.890 nan 8.310 nan 0.000 0.519 78 G N 0.592 109.399 108.800 0.012 0.000 2.218 78 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 78 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 78 G C 0.168 175.071 174.900 0.005 0.000 0.994 78 G CA -0.095 45.010 45.100 0.007 0.000 0.637 78 G HN 0.537 nan 8.290 nan 0.000 0.505 79 T N 1.981 116.540 114.554 0.008 0.000 2.817 79 T HA 0.436 4.785 4.350 -0.001 0.000 0.295 79 T C 0.625 175.325 174.700 0.001 0.000 0.958 79 T CA 0.245 62.349 62.100 0.005 0.000 1.157 79 T CB 1.822 70.696 68.868 0.009 0.000 0.898 79 T HN 0.478 nan 8.240 nan 0.000 0.536 80 V N 5.574 125.485 119.914 -0.004 0.000 2.465 80 V HA 0.404 4.523 4.120 -0.001 0.000 0.279 80 V C -0.172 175.914 176.094 -0.013 0.000 1.045 80 V CA -0.750 61.544 62.300 -0.010 0.000 0.938 80 V CB 1.090 32.906 31.823 -0.012 0.000 0.986 80 V HN 0.567 nan 8.190 nan 0.000 0.467 81 L N 4.054 125.264 121.223 -0.020 0.000 2.362 81 L HA 0.529 4.868 4.340 -0.001 0.000 0.275 81 L C -0.339 176.508 176.870 -0.038 0.000 0.998 81 L CA -0.360 54.465 54.840 -0.026 0.000 0.820 81 L CB 1.850 43.888 42.059 -0.035 0.000 1.270 81 L HN 0.500 nan 8.230 nan 0.000 0.415 82 D N 4.322 124.698 120.400 -0.040 0.000 2.393 82 D HA 0.281 4.921 4.640 -0.001 0.000 0.232 82 D C -0.185 176.045 176.300 -0.117 0.000 1.192 82 D CA -0.071 53.873 54.000 -0.093 0.000 0.882 82 D CB 1.025 41.778 40.800 -0.078 0.000 1.038 82 D HN 0.122 nan 8.370 nan 0.000 0.499 83 I N 2.776 123.274 120.570 -0.119 0.000 2.312 83 I HA 0.064 4.233 4.170 -0.001 0.000 0.290 83 I C 0.118 176.160 176.117 -0.125 0.000 1.008 83 I CA -0.775 60.497 61.300 -0.048 0.000 1.226 83 I CB 0.172 38.195 38.000 0.039 0.000 1.371 83 I HN 0.220 nan 8.210 nan 0.000 0.468 84 Y N 6.980 127.279 120.300 -0.002 0.000 2.603 84 Y HA -0.058 4.491 4.550 -0.001 0.000 0.341 84 Y C 1.455 177.257 175.900 -0.163 0.000 1.272 84 Y CA -0.156 57.856 58.100 -0.147 0.000 1.891 84 Y CB -0.719 37.616 38.460 -0.208 0.000 1.910 84 Y HN 0.520 nan 8.280 nan 0.000 0.432 85 Y N -0.641 119.682 120.300 0.038 0.000 2.465 85 Y HA -0.204 4.345 4.550 -0.001 0.000 0.289 85 Y C 1.815 177.772 175.900 0.096 0.000 1.150 85 Y CA 0.766 58.944 58.100 0.130 0.000 1.293 85 Y CB -0.682 37.789 38.460 0.019 0.000 0.977 85 Y HN 0.341 nan 8.280 nan 0.000 0.556 86 A N 1.447 123.884 122.820 -0.639 0.000 2.067 86 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 86 A C 2.288 179.632 177.584 -0.400 0.000 1.158 86 A CA 1.065 52.833 52.037 -0.449 0.000 0.661 86 A CB -0.616 18.093 19.000 -0.486 0.000 0.801 86 A HN 0.570 nan 8.150 nan 0.000 0.452 87 R N -1.436 118.678 120.500 -0.643 0.000 2.105 87 R HA -0.200 4.139 4.340 -0.001 0.000 0.239 87 R C 1.801 177.198 176.300 -1.505 0.000 1.135 87 R CA 1.971 57.307 56.100 -1.274 0.000 0.967 87 R CB -0.543 28.671 30.300 -1.809 0.000 0.861 87 R HN 0.730 nan 8.270 nan 0.000 0.442 88 Y N 0.194 120.091 120.300 -0.671 0.000 2.263 88 Y HA -0.058 4.491 4.550 -0.001 0.000 0.292 88 Y C 2.569 178.381 175.900 -0.148 0.000 1.130 88 Y CA 0.762 58.661 58.100 -0.334 0.000 1.179 88 Y CB -0.506 37.867 38.460 -0.146 0.000 0.998 88 Y HN 0.085 nan 8.280 nan 0.000 0.532 89 A N 0.078 122.922 122.820 0.041 0.000 1.940 89 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 89 A C 2.030 179.716 177.584 0.170 0.000 1.176 89 A CA 1.996 54.113 52.037 0.134 0.000 0.631 89 A CB -0.760 18.327 19.000 0.146 0.000 0.814 89 A HN 0.457 nan 8.150 nan 0.000 0.446 90 D N -0.923 119.483 120.400 0.010 0.000 2.088 90 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 90 D C 1.801 178.227 176.300 0.211 0.000 0.983 90 D CA 1.446 55.495 54.000 0.083 0.000 0.846 90 D CB -0.414 40.336 40.800 -0.083 0.000 0.992 90 D HN 0.521 nan 8.370 nan 0.000 0.448 91 W N 1.023 122.291 121.300 -0.053 0.000 2.313 91 W HA -0.151 4.509 4.660 -0.001 0.000 0.293 91 W C 2.377 178.826 176.519 -0.117 0.000 1.216 91 W CA 0.182 57.442 57.345 -0.140 0.000 1.223 91 W CB -1.606 27.700 29.460 -0.257 0.000 1.138 91 W HN 0.160 nan 8.180 nan 0.000 0.535 92 L N -0.562 120.717 121.223 0.093 0.000 2.043 92 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 92 L C 2.045 178.706 176.870 -0.348 0.000 1.075 92 L CA 2.113 56.846 54.840 -0.179 0.000 0.752 92 L CB -0.833 40.998 42.059 -0.380 0.000 0.891 92 L HN -0.151 nan 8.230 nan 0.000 0.432 93 F N -1.615 118.392 119.950 0.095 0.000 2.500 93 F HA 0.051 4.577 4.527 -0.002 0.000 0.285 93 F C 2.453 178.307 175.800 0.089 0.000 1.088 93 F CA 0.906 58.957 58.000 0.084 0.000 1.432 93 F CB -1.137 37.908 39.000 0.075 0.000 1.131 93 F HN 0.085 nan 8.300 nan 0.000 0.582 94 T N -2.107 112.605 114.554 0.263 0.000 2.737 94 T HA -0.189 4.160 4.350 -0.001 0.000 0.265 94 T C 2.084 176.849 174.700 0.108 0.000 1.038 94 T CA 1.875 64.085 62.100 0.184 0.000 1.144 94 T CB -1.328 67.650 68.868 0.183 0.000 0.866 94 T HN 0.331 nan 8.240 nan 0.000 0.434 95 T N 1.100 115.669 114.554 0.026 0.000 2.720 95 T HA -0.043 4.306 4.350 -0.001 0.000 0.268 95 T C -0.556 174.259 174.700 0.192 0.000 1.037 95 T CA 1.140 63.259 62.100 0.031 0.000 1.144 95 T CB -1.847 66.909 68.868 -0.186 0.000 0.864 95 T HN 0.337 nan 8.240 nan 0.000 0.444 96 P HA 0.057 nan 4.420 nan 0.000 0.216 96 P C 1.687 179.066 177.300 0.133 0.000 1.153 96 P CA 0.763 63.938 63.100 0.124 0.000 0.848 96 P CB -0.270 31.482 31.700 0.085 0.000 0.787 97 L N -1.656 119.654 121.223 0.145 0.000 2.046 97 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 97 L C 2.232 179.186 176.870 0.140 0.000 1.077 97 L CA 1.091 56.017 54.840 0.143 0.000 0.747 97 L CB -1.036 41.119 42.059 0.159 0.000 0.896 97 L HN -0.024 nan 8.230 nan 0.000 0.432 98 L N -0.679 120.619 121.223 0.126 0.000 2.046 98 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 98 L C 2.416 179.313 176.870 0.045 0.000 1.077 98 L CA 1.637 56.498 54.840 0.035 0.000 0.747 98 L CB -1.187 40.891 42.059 0.031 0.000 0.896 98 L HN 0.220 nan 8.230 nan 0.000 0.432 99 L N -1.098 120.181 121.223 0.094 0.000 2.201 99 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 99 L C 2.466 179.393 176.870 0.095 0.000 1.105 99 L CA 1.106 55.980 54.840 0.058 0.000 0.775 99 L CB -1.344 40.762 42.059 0.079 0.000 0.913 99 L HN 0.245 nan 8.230 nan 0.000 0.440 100 L N -0.246 121.043 121.223 0.110 0.000 2.056 100 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 100 L C 2.199 179.156 176.870 0.144 0.000 1.078 100 L CA 1.656 56.559 54.840 0.104 0.000 0.749 100 L CB -0.576 41.536 42.059 0.089 0.000 0.901 100 L HN 0.211 nan 8.230 nan 0.000 0.433 101 D N -0.460 120.065 120.400 0.209 0.000 2.092 101 D HA -0.209 4.430 4.640 -0.001 0.000 0.193 101 D C 2.304 178.811 176.300 0.346 0.000 0.994 101 D CA 1.809 56.011 54.000 0.336 0.000 0.828 101 D CB -0.245 40.837 40.800 0.469 0.000 0.963 101 D HN 0.341 nan 8.370 nan 0.000 0.450 102 L N 0.903 122.297 121.223 0.285 0.000 1.990 102 L HA -0.213 4.126 4.340 -0.001 0.000 0.213 102 L C 2.632 179.687 176.870 0.309 0.000 1.072 102 L CA 1.428 56.449 54.840 0.302 0.000 0.755 102 L CB -0.632 41.530 42.059 0.172 0.000 0.889 102 L HN -0.021 nan 8.230 nan 0.000 0.432 103 A N -0.515 122.424 122.820 0.198 0.000 2.076 103 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 103 A C 2.103 179.751 177.584 0.107 0.000 1.160 103 A CA 1.544 53.658 52.037 0.128 0.000 0.653 103 A CB -0.449 18.601 19.000 0.082 0.000 0.801 103 A HN 0.304 nan 8.150 nan 0.000 0.455 104 L N -1.651 119.664 121.223 0.153 0.000 2.209 104 L HA 0.067 4.407 4.340 -0.001 0.000 0.207 104 L C 2.168 179.181 176.870 0.239 0.000 1.094 104 L CA 0.840 55.759 54.840 0.130 0.000 0.790 104 L CB -0.603 41.466 42.059 0.017 0.000 0.932 104 L HN 0.275 nan 8.230 nan 0.000 0.447 105 L N -0.524 120.884 121.223 0.308 0.000 2.072 105 L HA -0.003 4.336 4.340 -0.001 0.000 0.205 105 L C 2.501 179.396 176.870 0.040 0.000 1.079 105 L CA 1.825 56.798 54.840 0.221 0.000 0.752 105 L CB -1.120 41.088 42.059 0.249 0.000 0.906 105 L HN 0.217 nan 8.230 nan 0.000 0.436 106 A N -1.589 121.202 122.820 -0.050 0.000 2.014 106 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 106 A C 1.214 178.709 177.584 -0.149 0.000 1.163 106 A CA 0.910 52.770 52.037 -0.294 0.000 0.652 106 A CB -0.230 18.535 19.000 -0.392 0.000 0.808 106 A HN 0.344 nan 8.150 nan 0.000 0.449 107 K N -1.486 118.884 120.400 -0.050 0.000 3.203 107 K HA -0.104 4.215 4.320 -0.001 0.000 0.270 107 K C -0.170 176.405 176.600 -0.042 0.000 1.132 107 K CA 0.721 56.988 56.287 -0.033 0.000 0.794 107 K CB -2.572 29.904 32.500 -0.040 0.000 1.270 107 K HN 0.962 nan 8.250 nan 0.000 0.491 108 V N -1.269 118.625 119.914 -0.032 0.000 2.973 108 V HA 0.694 4.813 4.120 -0.001 0.000 0.314 108 V C 0.772 176.855 176.094 -0.018 0.000 1.066 108 V CA -0.372 61.911 62.300 -0.028 0.000 1.021 108 V CB 1.432 33.243 31.823 -0.020 0.000 1.076 108 V HN 0.345 nan 8.190 nan 0.000 0.462 109 D N 2.687 123.076 120.400 -0.020 0.000 2.369 109 D HA 0.065 4.705 4.640 -0.001 0.000 0.241 109 D C 1.242 177.532 176.300 -0.017 0.000 1.271 109 D CA -0.401 53.588 54.000 -0.018 0.000 0.942 109 D CB 0.357 41.145 40.800 -0.019 0.000 1.129 109 D HN 0.677 nan 8.370 nan 0.000 0.476 110 R N 0.690 121.180 120.500 -0.016 0.000 2.235 110 R HA -0.051 4.288 4.340 -0.001 0.000 0.213 110 R C 1.288 177.576 176.300 -0.019 0.000 1.059 110 R CA 0.731 56.822 56.100 -0.014 0.000 0.997 110 R CB -1.538 28.754 30.300 -0.012 0.000 0.884 110 R HN 0.380 nan 8.270 nan 0.000 0.462 111 V N 1.257 121.155 119.914 -0.026 0.000 2.346 111 V HA -0.130 3.989 4.120 -0.001 0.000 0.244 111 V C 2.213 178.275 176.094 -0.054 0.000 1.037 111 V CA 2.145 64.423 62.300 -0.038 0.000 1.029 111 V CB -0.916 30.883 31.823 -0.039 0.000 0.663 111 V HN 0.289 nan 8.190 nan 0.000 0.454 112 T N 0.922 115.444 114.554 -0.053 0.000 2.720 112 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 112 T C 1.845 176.519 174.700 -0.043 0.000 1.037 112 T CA 1.946 64.007 62.100 -0.066 0.000 1.144 112 T CB -0.345 68.501 68.868 -0.037 0.000 0.864 112 T HN 0.348 nan 8.240 nan 0.000 0.444 113 I N 1.133 121.692 120.570 -0.018 0.000 2.163 113 I HA -0.134 4.035 4.170 -0.001 0.000 0.243 113 I C 2.964 179.080 176.117 -0.002 0.000 1.085 113 I CA 1.467 62.768 61.300 0.002 0.000 1.347 113 I CB -0.946 37.058 38.000 0.007 0.000 1.044 113 I HN 0.315 nan 8.210 nan 0.000 0.408 114 G N 0.211 109.003 108.800 -0.014 0.000 2.442 114 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 114 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 114 G C 1.659 176.545 174.900 -0.025 0.000 1.141 114 G CA 1.413 46.504 45.100 -0.014 0.000 0.763 114 G HN 0.299 nan 8.290 nan 0.000 0.554 115 T N 1.170 115.692 114.554 -0.053 0.000 2.777 115 T HA 0.004 4.354 4.350 -0.001 0.000 0.266 115 T C 2.431 177.116 174.700 -0.026 0.000 1.040 115 T CA 0.777 62.830 62.100 -0.078 0.000 1.141 115 T CB -0.169 68.585 68.868 -0.191 0.000 0.868 115 T HN 0.152 nan 8.240 nan 0.000 0.444 116 L N -0.019 121.204 121.223 0.000 0.000 2.046 116 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 116 L C 2.310 179.219 176.870 0.065 0.000 1.077 116 L CA 0.992 55.866 54.840 0.056 0.000 0.747 116 L CB -0.473 41.622 42.059 0.059 0.000 0.896 116 L HN 0.217 nan 8.230 nan 0.000 0.432 117 I N -0.064 120.533 120.570 0.044 0.000 2.233 117 I HA -0.132 4.037 4.170 -0.001 0.000 0.243 117 I C 2.582 178.714 176.117 0.026 0.000 1.093 117 I CA 1.507 62.833 61.300 0.043 0.000 1.380 117 I CB -1.186 36.835 38.000 0.035 0.000 1.067 117 I HN 0.131 nan 8.210 nan 0.000 0.413 118 G N 0.145 108.952 108.800 0.011 0.000 2.459 118 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 118 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 118 G C 1.765 176.669 174.900 0.007 0.000 1.183 118 G CA 1.272 46.372 45.100 -0.001 0.000 0.776 118 G HN 0.279 nan 8.290 nan 0.000 0.552 119 V N 1.193 121.117 119.914 0.016 0.000 2.343 119 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 119 V C 2.408 178.548 176.094 0.076 0.000 1.051 119 V CA 2.316 64.634 62.300 0.031 0.000 1.036 119 V CB -0.586 31.268 31.823 0.053 0.000 0.654 119 V HN 0.506 nan 8.190 nan 0.000 0.451 120 D N 0.464 120.923 120.400 0.098 0.000 2.103 120 D HA -0.227 4.412 4.640 -0.001 0.000 0.190 120 D C 2.143 178.484 176.300 0.069 0.000 0.997 120 D CA 1.908 55.982 54.000 0.124 0.000 0.833 120 D CB -0.246 40.639 40.800 0.141 0.000 0.961 120 D HN 0.353 nan 8.370 nan 0.000 0.447 121 A N -0.029 122.806 122.820 0.025 0.000 1.917 121 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 121 A C 2.212 179.789 177.584 -0.012 0.000 1.182 121 A CA 1.829 53.853 52.037 -0.022 0.000 0.633 121 A CB -1.099 17.866 19.000 -0.058 0.000 0.819 121 A HN 0.459 nan 8.150 nan 0.000 0.448 122 L N -0.656 120.573 121.223 0.010 0.000 2.083 122 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 122 L C 2.384 179.274 176.870 0.033 0.000 1.083 122 L CA 2.639 57.491 54.840 0.020 0.000 0.752 122 L CB -0.552 41.544 42.059 0.061 0.000 0.899 122 L HN 0.556 nan 8.230 nan 0.000 0.433 123 M N -1.330 118.312 119.600 0.070 0.000 2.117 123 M HA -0.215 4.265 4.480 -0.001 0.000 0.262 123 M C 2.033 178.355 176.300 0.038 0.000 1.065 123 M CA 1.834 57.184 55.300 0.083 0.000 1.114 123 M CB -0.094 32.587 32.600 0.135 0.000 1.361 123 M HN 0.284 nan 8.290 nan 0.000 0.408 124 I N -0.035 120.564 120.570 0.049 0.000 2.202 124 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 124 I C 2.479 178.617 176.117 0.035 0.000 1.091 124 I CA 1.069 62.433 61.300 0.106 0.000 1.368 124 I CB -1.497 36.564 38.000 0.102 0.000 1.058 124 I HN 0.192 nan 8.210 nan 0.000 0.410 125 V N 1.375 121.253 119.914 -0.060 0.000 2.295 125 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 125 V C 2.719 178.633 176.094 -0.299 0.000 1.049 125 V CA 2.449 64.649 62.300 -0.166 0.000 1.024 125 V CB -1.270 30.457 31.823 -0.160 0.000 0.648 125 V HN 0.578 nan 8.190 nan 0.000 0.447 126 T N -1.334 113.054 114.554 -0.276 0.000 2.788 126 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 126 T C 1.987 176.493 174.700 -0.323 0.000 1.044 126 T CA 1.407 63.270 62.100 -0.395 0.000 1.139 126 T CB -0.913 67.784 68.868 -0.286 0.000 0.867 126 T HN 0.488 nan 8.240 nan 0.000 0.454 127 G N 1.816 110.500 108.800 -0.194 0.000 2.446 127 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.217 127 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.217 127 G C 1.448 176.134 174.900 -0.357 0.000 1.168 127 G CA 1.033 46.036 45.100 -0.162 0.000 0.771 127 G HN 0.464 nan 8.290 nan 0.000 0.551 128 L N 1.057 121.888 121.223 -0.654 0.000 2.017 128 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 128 L C 2.750 179.256 176.870 -0.606 0.000 1.073 128 L CA 1.352 55.550 54.840 -1.070 0.000 0.745 128 L CB -0.593 41.015 42.059 -0.752 0.000 0.894 128 L HN 0.320 nan 8.230 nan 0.000 0.432 129 I N -0.307 119.894 120.570 -0.614 0.000 2.113 129 I HA -0.329 3.840 4.170 -0.001 0.000 0.242 129 I C 2.527 178.302 176.117 -0.571 0.000 1.064 129 I CA 1.653 62.502 61.300 -0.753 0.000 1.320 129 I CB -1.393 35.733 38.000 -1.455 0.000 1.028 129 I HN 0.458 nan 8.210 nan 0.000 0.406 130 G N 0.423 108.975 108.800 -0.414 0.000 2.440 130 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 130 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 130 G C 1.783 176.877 174.900 0.322 0.000 1.154 130 G CA 0.864 46.046 45.100 0.137 0.000 0.767 130 G HN 0.538 nan 8.290 nan 0.000 0.552 131 A N -0.076 122.940 122.820 0.326 0.000 2.121 131 A HA 0.266 4.585 4.320 -0.001 0.000 0.218 131 A C 2.117 179.736 177.584 0.058 0.000 1.154 131 A CA 0.846 53.052 52.037 0.281 0.000 0.679 131 A CB -0.165 19.019 19.000 0.306 0.000 0.795 131 A HN 0.390 nan 8.150 nan 0.000 0.458 132 L N -0.618 120.588 121.223 -0.029 0.000 2.693 132 L HA 0.146 4.486 4.340 -0.001 0.000 0.235 132 L C 0.256 177.111 176.870 -0.024 0.000 1.127 132 L CA -0.302 54.505 54.840 -0.056 0.000 0.914 132 L CB 0.227 42.210 42.059 -0.127 0.000 1.193 132 L HN 0.073 nan 8.230 nan 0.000 0.502 133 S N 0.654 116.370 115.700 0.028 0.000 2.533 133 S HA 0.088 4.558 4.470 -0.001 0.000 0.282 133 S C 1.097 175.749 174.600 0.086 0.000 1.304 133 S CA -0.164 58.089 58.200 0.089 0.000 1.063 133 S CB 1.044 64.375 63.200 0.217 0.000 0.881 133 S HN 0.230 nan 8.310 nan 0.000 0.493 134 K N 1.153 121.598 120.400 0.076 0.000 2.426 134 K HA 0.058 4.377 4.320 -0.001 0.000 0.193 134 K C 0.068 176.717 176.600 0.082 0.000 1.028 134 K CA 0.538 56.862 56.287 0.061 0.000 1.047 134 K CB 0.222 32.747 32.500 0.042 0.000 0.821 134 K HN 0.401 nan 8.250 nan 0.000 0.513 135 T N 2.202 116.827 114.554 0.117 0.000 2.807 135 T HA 0.145 4.494 4.350 -0.001 0.000 0.279 135 T C -1.974 172.834 174.700 0.181 0.000 0.993 135 T CA -1.765 60.412 62.100 0.127 0.000 0.970 135 T CB 2.055 70.994 68.868 0.118 0.000 0.950 135 T HN -0.120 nan 8.240 nan 0.000 0.441 136 P HA -0.150 nan 4.420 nan 0.000 0.216 136 P C 1.685 179.224 177.300 0.398 0.000 1.150 136 P CA 0.760 64.049 63.100 0.315 0.000 0.843 136 P CB 0.178 32.032 31.700 0.257 0.000 0.787 137 L N 0.025 121.387 121.223 0.231 0.000 2.046 137 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 137 L C 2.422 179.429 176.870 0.229 0.000 1.077 137 L CA 2.340 57.293 54.840 0.189 0.000 0.747 137 L CB -1.576 40.545 42.059 0.105 0.000 0.896 137 L HN -0.072 nan 8.230 nan 0.000 0.432 138 A N -0.411 122.549 122.820 0.233 0.000 1.929 138 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 138 A C 2.392 180.232 177.584 0.427 0.000 1.176 138 A CA 1.366 53.565 52.037 0.270 0.000 0.628 138 A CB -0.462 18.721 19.000 0.305 0.000 0.816 138 A HN 0.524 nan 8.150 nan 0.000 0.444 139 R N -1.692 119.053 120.500 0.409 0.000 2.073 139 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 139 R C 1.974 178.548 176.300 0.457 0.000 1.134 139 R CA 1.841 58.202 56.100 0.436 0.000 0.952 139 R CB -0.519 29.930 30.300 0.249 0.000 0.850 139 R HN 0.645 nan 8.270 nan 0.000 0.433 140 Y N 0.588 121.102 120.300 0.357 0.000 2.242 140 Y HA -0.136 4.413 4.550 -0.002 0.000 0.291 140 Y C 2.652 178.766 175.900 0.356 0.000 1.137 140 Y CA 1.335 59.641 58.100 0.343 0.000 1.181 140 Y CB -0.516 38.053 38.460 0.182 0.000 0.989 140 Y HN 0.026 nan 8.280 nan 0.000 0.527 141 T N -0.899 113.877 114.554 0.371 0.000 2.684 141 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 141 T C 1.497 176.298 174.700 0.168 0.000 1.036 141 T CA 1.892 64.096 62.100 0.172 0.000 1.148 141 T CB -0.683 68.155 68.868 -0.049 0.000 0.863 141 T HN 0.468 nan 8.240 nan 0.000 0.436 142 W N -0.147 121.304 121.300 0.253 0.000 2.374 142 W HA -0.006 4.653 4.660 -0.002 0.000 0.288 142 W C 2.211 178.791 176.519 0.101 0.000 1.218 142 W CA -0.036 57.389 57.345 0.134 0.000 1.245 142 W CB -0.430 29.046 29.460 0.025 0.000 1.126 142 W HN 0.358 nan 8.180 nan 0.000 0.545 143 W N 0.650 122.044 121.300 0.156 0.000 2.329 143 W HA -0.270 4.389 4.660 -0.001 0.000 0.324 143 W C 2.423 178.995 176.519 0.088 0.000 1.222 143 W CA 2.290 59.597 57.345 -0.065 0.000 1.270 143 W CB -1.021 28.451 29.460 0.019 0.000 1.167 143 W HN -0.181 nan 8.180 nan 0.000 0.467 144 L N -0.048 121.454 121.223 0.464 0.000 1.976 144 L HA -0.317 4.022 4.340 -0.001 0.000 0.223 144 L C 2.657 179.593 176.870 0.110 0.000 1.081 144 L CA 2.396 57.394 54.840 0.264 0.000 0.784 144 L CB -1.230 41.035 42.059 0.343 0.000 0.896 144 L HN 0.227 nan 8.230 nan 0.000 0.438 145 F N -0.009 119.953 119.950 0.020 0.000 2.032 145 F HA -0.440 4.086 4.527 -0.001 0.000 0.297 145 F C 2.978 178.782 175.800 0.007 0.000 1.125 145 F CA 2.131 60.140 58.000 0.014 0.000 1.202 145 F CB -0.371 38.647 39.000 0.030 0.000 0.958 145 F HN 0.260 nan 8.300 nan 0.000 0.491 146 S N -0.755 115.153 115.700 0.346 0.000 2.387 146 S HA -0.235 4.234 4.470 -0.001 0.000 0.230 146 S C 1.863 176.459 174.600 -0.007 0.000 1.035 146 S CA 2.105 60.376 58.200 0.118 0.000 1.014 146 S CB -0.729 62.415 63.200 -0.092 0.000 0.836 146 S HN 0.573 nan 8.310 nan 0.000 0.466 147 T N 2.232 116.639 114.554 -0.244 0.000 2.803 147 T HA 0.003 4.352 4.350 -0.001 0.000 0.269 147 T C 1.662 176.391 174.700 0.049 0.000 1.052 147 T CA 1.481 63.407 62.100 -0.289 0.000 1.136 147 T CB -0.330 68.090 68.868 -0.747 0.000 0.864 147 T HN 0.437 nan 8.240 nan 0.000 0.467 148 I N 1.230 121.850 120.570 0.083 0.000 2.202 148 I HA -0.137 4.032 4.170 -0.001 0.000 0.242 148 I C 2.927 179.255 176.117 0.350 0.000 1.091 148 I CA 1.032 62.443 61.300 0.185 0.000 1.368 148 I CB -0.493 37.581 38.000 0.124 0.000 1.058 148 I HN 0.183 nan 8.210 nan 0.000 0.410 149 A N 0.524 123.506 122.820 0.269 0.000 2.024 149 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 149 A C 2.173 179.947 177.584 0.317 0.000 1.164 149 A CA 1.449 53.632 52.037 0.242 0.000 0.643 149 A CB -0.843 18.276 19.000 0.198 0.000 0.806 149 A HN 0.492 nan 8.150 nan 0.000 0.451 150 F N -0.114 119.917 119.950 0.135 0.000 2.128 150 F HA -0.007 4.519 4.527 -0.001 0.000 0.295 150 F C 1.795 177.678 175.800 0.138 0.000 1.100 150 F CA 1.454 59.523 58.000 0.115 0.000 1.260 150 F CB -0.415 38.600 39.000 0.024 0.000 1.009 150 F HN 0.166 nan 8.300 nan 0.000 0.476 151 L N -0.952 120.266 121.223 -0.008 0.000 2.187 151 L HA -0.220 4.119 4.340 -0.001 0.000 0.213 151 L C 2.175 178.949 176.870 -0.161 0.000 1.100 151 L CA 1.240 55.973 54.840 -0.178 0.000 0.765 151 L CB -0.520 41.494 42.059 -0.075 0.000 0.904 151 L HN 0.129 nan 8.230 nan 0.000 0.437 152 F N -1.475 118.422 119.950 -0.089 0.000 2.113 152 F HA -0.204 4.323 4.527 -0.001 0.000 0.297 152 F C 2.289 178.124 175.800 0.058 0.000 1.103 152 F CA 1.537 59.516 58.000 -0.034 0.000 1.248 152 F CB -0.620 38.431 39.000 0.085 0.000 0.999 152 F HN -0.188 nan 8.300 nan 0.000 0.475 153 V N 0.332 120.371 119.914 0.208 0.000 2.255 153 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 153 V C 2.407 178.467 176.094 -0.055 0.000 1.051 153 V CA 1.784 64.149 62.300 0.108 0.000 1.018 153 V CB -0.738 31.129 31.823 0.073 0.000 0.641 153 V HN 0.301 nan 8.190 nan 0.000 0.445 154 L N -1.559 119.491 121.223 -0.287 0.000 2.046 154 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 154 L C 2.469 179.228 176.870 -0.185 0.000 1.077 154 L CA 2.120 56.766 54.840 -0.323 0.000 0.747 154 L CB -0.661 41.107 42.059 -0.485 0.000 0.896 154 L HN 0.419 nan 8.230 nan 0.000 0.432 155 Y N 0.044 120.171 120.300 -0.288 0.000 2.053 155 Y HA -0.361 4.188 4.550 -0.001 0.000 0.277 155 Y C 2.473 178.216 175.900 -0.261 0.000 1.159 155 Y CA 1.959 59.858 58.100 -0.336 0.000 1.125 155 Y CB -0.582 37.550 38.460 -0.546 0.000 0.969 155 Y HN 0.049 nan 8.280 nan 0.000 0.492 156 Y N -0.992 119.410 120.300 0.171 0.000 2.421 156 Y HA -0.163 4.386 4.550 -0.001 0.000 0.292 156 Y C 2.128 178.023 175.900 -0.008 0.000 1.136 156 Y CA 0.900 59.062 58.100 0.102 0.000 1.255 156 Y CB -0.622 37.935 38.460 0.160 0.000 0.991 156 Y HN 0.237 nan 8.280 nan 0.000 0.552 157 L N -0.559 120.709 121.223 0.076 0.000 2.049 157 L HA -0.080 4.260 4.340 -0.001 0.000 0.203 157 L C 1.775 178.648 176.870 0.006 0.000 1.074 157 L CA 1.672 56.527 54.840 0.025 0.000 0.749 157 L CB -0.684 41.316 42.059 -0.098 0.000 0.907 157 L HN 0.144 nan 8.230 nan 0.000 0.439 158 L N -1.247 119.909 121.223 -0.112 0.000 2.610 158 L HA -0.021 4.318 4.340 -0.001 0.000 0.232 158 L C 1.615 178.392 176.870 -0.154 0.000 1.149 158 L CA 0.911 55.677 54.840 -0.123 0.000 0.872 158 L CB -0.844 41.106 42.059 -0.182 0.000 0.992 158 L HN 0.503 nan 8.230 nan 0.000 0.447 159 T N -7.255 107.185 114.554 -0.190 0.000 3.393 159 T HA 0.083 4.432 4.350 -0.001 0.000 0.231 159 T C 1.820 176.483 174.700 -0.062 0.000 0.983 159 T CA 0.473 62.453 62.100 -0.199 0.000 1.272 159 T CB -0.111 68.499 68.868 -0.430 0.000 1.214 159 T HN -0.063 nan 8.240 nan 0.000 0.368 160 S N 1.900 117.607 115.700 0.013 0.000 2.351 160 S HA 0.051 4.520 4.470 -0.001 0.000 0.220 160 S C 2.074 176.682 174.600 0.014 0.000 1.035 160 S CA 1.200 59.434 58.200 0.057 0.000 1.031 160 S CB -0.696 62.594 63.200 0.151 0.000 0.928 160 S HN 0.290 nan 8.310 nan 0.000 0.433 161 L N 1.321 122.577 121.223 0.055 0.000 2.191 161 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 161 L C 2.529 179.328 176.870 -0.119 0.000 1.103 161 L CA 1.425 56.281 54.840 0.027 0.000 0.769 161 L CB -1.088 41.117 42.059 0.244 0.000 0.908 161 L HN 0.313 nan 8.230 nan 0.000 0.438 162 R N -0.090 120.439 120.500 0.048 0.000 2.061 162 R HA -0.136 4.203 4.340 -0.001 0.000 0.230 162 R C 2.561 178.800 176.300 -0.101 0.000 1.140 162 R CA 1.794 57.932 56.100 0.062 0.000 0.940 162 R CB -0.313 30.043 30.300 0.094 0.000 0.839 162 R HN 0.482 nan 8.270 nan 0.000 0.429 163 S N 0.796 116.451 115.700 -0.075 0.000 2.359 163 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 163 S C 2.270 176.799 174.600 -0.118 0.000 1.039 163 S CA 1.368 59.521 58.200 -0.078 0.000 1.042 163 S CB -0.490 62.679 63.200 -0.052 0.000 0.915 163 S HN 0.401 nan 8.310 nan 0.000 0.439 164 A N 2.061 124.797 122.820 -0.139 0.000 1.978 164 A HA 0.240 4.560 4.320 -0.001 0.000 0.220 164 A C 2.460 179.906 177.584 -0.231 0.000 1.170 164 A CA 1.886 53.830 52.037 -0.154 0.000 0.636 164 A CB -1.386 17.532 19.000 -0.135 0.000 0.810 164 A HN 1.030 nan 8.150 nan 0.000 0.448 165 A N -0.846 121.733 122.820 -0.402 0.000 2.167 165 A HA 0.409 4.729 4.320 -0.001 0.000 0.214 165 A C 2.082 179.506 177.584 -0.266 0.000 1.151 165 A CA 1.264 52.993 52.037 -0.513 0.000 0.735 165 A CB -0.522 17.707 19.000 -1.285 0.000 0.802 165 A HN 0.984 nan 8.150 nan 0.000 0.467 166 A N -0.450 122.261 122.820 -0.182 0.000 2.251 166 A HA 0.142 4.461 4.320 -0.001 0.000 0.209 166 A C 1.373 178.913 177.584 -0.075 0.000 1.187 166 A CA 0.385 52.365 52.037 -0.094 0.000 0.823 166 A CB -0.143 18.818 19.000 -0.065 0.000 0.846 166 A HN 0.391 nan 8.150 nan 0.000 0.486 167 K N 0.267 120.614 120.400 -0.088 0.000 2.576 167 K HA 0.247 4.566 4.320 -0.001 0.000 0.209 167 K C -0.033 176.532 176.600 -0.058 0.000 1.049 167 K CA -0.034 56.215 56.287 -0.063 0.000 1.140 167 K CB 0.517 32.981 32.500 -0.060 0.000 0.871 167 K HN 0.353 nan 8.250 nan 0.000 0.479 168 R N 0.186 120.648 120.500 -0.063 0.000 2.987 168 R HA 0.256 4.595 4.340 -0.001 0.000 0.248 168 R C -0.078 176.199 176.300 -0.038 0.000 1.264 168 R CA -0.748 55.322 56.100 -0.050 0.000 1.026 168 R CB 1.139 31.402 30.300 -0.061 0.000 1.286 168 R HN 0.107 nan 8.270 nan 0.000 0.483 169 S N 0.466 116.149 115.700 -0.029 0.000 2.560 169 S HA -0.054 4.415 4.470 -0.001 0.000 0.276 169 S C 0.847 175.435 174.600 -0.020 0.000 1.350 169 S CA -0.226 57.960 58.200 -0.022 0.000 1.024 169 S CB 0.565 63.754 63.200 -0.020 0.000 0.864 169 S HN 0.522 nan 8.310 nan 0.000 0.536 170 E N 0.981 121.172 120.200 -0.015 0.000 2.204 170 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 170 E C 1.786 178.381 176.600 -0.008 0.000 0.989 170 E CA 1.236 57.630 56.400 -0.010 0.000 0.824 170 E CB -0.365 29.330 29.700 -0.009 0.000 0.756 170 E HN 0.868 nan 8.360 nan 0.000 0.477 171 E N 0.627 120.818 120.200 -0.015 0.000 2.072 171 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 171 E C 2.043 178.630 176.600 -0.023 0.000 0.985 171 E CA 0.631 57.018 56.400 -0.021 0.000 0.801 171 E CB -0.034 29.650 29.700 -0.026 0.000 0.750 171 E HN 0.012 nan 8.360 nan 0.000 0.452 172 V N 1.701 121.603 119.914 -0.020 0.000 2.255 172 V HA -0.257 3.862 4.120 -0.001 0.000 0.243 172 V C 2.494 178.605 176.094 0.028 0.000 1.038 172 V CA 2.238 64.528 62.300 -0.016 0.000 1.008 172 V CB -0.769 31.039 31.823 -0.025 0.000 0.645 172 V HN 0.394 nan 8.190 nan 0.000 0.449 173 R N 0.749 121.261 120.500 0.021 0.000 2.117 173 R HA -0.212 4.127 4.340 -0.001 0.000 0.243 173 R C 2.366 178.739 176.300 0.123 0.000 1.143 173 R CA 2.082 58.224 56.100 0.071 0.000 0.968 173 R CB -0.981 29.331 30.300 0.021 0.000 0.863 173 R HN 0.452 nan 8.270 nan 0.000 0.444 174 S N 0.194 115.927 115.700 0.054 0.000 2.351 174 S HA -0.160 4.309 4.470 -0.001 0.000 0.220 174 S C 1.847 176.461 174.600 0.022 0.000 1.035 174 S CA 1.969 60.188 58.200 0.031 0.000 1.031 174 S CB -0.572 62.629 63.200 0.002 0.000 0.928 174 S HN 0.556 nan 8.310 nan 0.000 0.433 175 T N 1.424 115.980 114.554 0.002 0.000 2.803 175 T HA -0.049 4.300 4.350 -0.001 0.000 0.269 175 T C 1.297 175.989 174.700 -0.014 0.000 1.052 175 T CA 1.438 63.512 62.100 -0.043 0.000 1.136 175 T CB -0.507 68.303 68.868 -0.096 0.000 0.864 175 T HN 0.506 nan 8.240 nan 0.000 0.467 176 F N 2.430 122.338 119.950 -0.069 0.000 2.039 176 F HA -0.083 4.444 4.527 -0.001 0.000 0.294 176 F C 2.062 177.845 175.800 -0.029 0.000 1.130 176 F CA 1.434 59.409 58.000 -0.042 0.000 1.189 176 F CB -0.751 38.229 39.000 -0.034 0.000 0.983 176 F HN 0.127 nan 8.300 nan 0.000 0.471 177 N N -0.801 117.901 118.700 0.003 0.000 2.132 177 N HA -0.218 4.521 4.740 -0.001 0.000 0.191 177 N C 1.603 177.021 175.510 -0.152 0.000 1.015 177 N CA 1.856 54.850 53.050 -0.092 0.000 0.864 177 N CB -0.308 38.208 38.487 0.049 0.000 1.006 177 N HN 0.357 nan 8.380 nan 0.000 0.430 178 T N 1.528 116.022 114.554 -0.101 0.000 2.674 178 T HA -0.076 4.273 4.350 -0.001 0.000 0.265 178 T C 2.035 176.680 174.700 -0.091 0.000 1.039 178 T CA 0.836 62.890 62.100 -0.077 0.000 1.150 178 T CB -0.342 68.493 68.868 -0.056 0.000 0.864 178 T HN 0.149 nan 8.240 nan 0.000 0.427 179 L N 0.838 121.987 121.223 -0.123 0.000 2.046 179 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 179 L C 2.963 179.772 176.870 -0.102 0.000 1.077 179 L CA 1.268 56.096 54.840 -0.020 0.000 0.747 179 L CB -1.311 40.767 42.059 0.032 0.000 0.896 179 L HN 0.310 nan 8.230 nan 0.000 0.432 180 T N 0.138 114.475 114.554 -0.361 0.000 2.720 180 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 180 T C 2.044 176.583 174.700 -0.268 0.000 1.037 180 T CA 1.383 63.216 62.100 -0.445 0.000 1.144 180 T CB -0.320 68.133 68.868 -0.691 0.000 0.864 180 T HN 0.457 nan 8.240 nan 0.000 0.444 181 A N 1.190 123.899 122.820 -0.185 0.000 1.902 181 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 181 A C 2.260 179.814 177.584 -0.050 0.000 1.181 181 A CA 1.268 53.245 52.037 -0.099 0.000 0.623 181 A CB -0.880 18.081 19.000 -0.064 0.000 0.818 181 A HN 0.383 nan 8.150 nan 0.000 0.443 182 L N -0.144 121.068 121.223 -0.018 0.000 2.012 182 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 182 L C 2.497 179.398 176.870 0.051 0.000 1.073 182 L CA 1.966 56.843 54.840 0.062 0.000 0.748 182 L CB -0.469 41.680 42.059 0.150 0.000 0.891 182 L HN 0.184 nan 8.230 nan 0.000 0.431 183 V N -0.292 119.559 119.914 -0.105 0.000 2.343 183 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 183 V C 2.738 178.687 176.094 -0.242 0.000 1.051 183 V CA 1.589 63.638 62.300 -0.419 0.000 1.036 183 V CB -1.314 29.964 31.823 -0.907 0.000 0.654 183 V HN 0.610 nan 8.190 nan 0.000 0.451 184 A N -0.370 122.347 122.820 -0.172 0.000 1.873 184 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 184 A C 2.499 180.141 177.584 0.097 0.000 1.193 184 A CA 2.568 54.572 52.037 -0.054 0.000 0.629 184 A CB -0.905 18.048 19.000 -0.077 0.000 0.826 184 A HN 0.389 nan 8.150 nan 0.000 0.447 185 V N -1.006 118.964 119.914 0.093 0.000 2.407 185 V HA -0.090 4.029 4.120 -0.001 0.000 0.245 185 V C 2.343 178.559 176.094 0.203 0.000 1.041 185 V CA 1.930 64.309 62.300 0.132 0.000 1.040 185 V CB -0.409 31.466 31.823 0.086 0.000 0.671 185 V HN 0.424 nan 8.190 nan 0.000 0.455 186 L N -0.791 120.586 121.223 0.257 0.000 1.976 186 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 186 L C 2.254 179.441 176.870 0.529 0.000 1.071 186 L CA 2.479 57.534 54.840 0.358 0.000 0.746 186 L CB -1.187 41.120 42.059 0.415 0.000 0.890 186 L HN 0.460 nan 8.230 nan 0.000 0.432 187 W N -0.140 121.270 121.300 0.183 0.000 2.318 187 W HA -0.210 4.450 4.660 -0.001 0.000 0.313 187 W C 2.736 179.323 176.519 0.114 0.000 1.221 187 W CA 1.713 59.124 57.345 0.110 0.000 1.266 187 W CB -1.803 27.750 29.460 0.156 0.000 1.150 187 W HN 0.085 nan 8.180 nan 0.000 0.496 188 T N 0.085 114.908 114.554 0.449 0.000 2.822 188 T HA -0.176 4.173 4.350 -0.001 0.000 0.270 188 T C 1.913 176.710 174.700 0.161 0.000 1.064 188 T CA 1.769 64.031 62.100 0.270 0.000 1.131 188 T CB -0.576 68.487 68.868 0.324 0.000 0.858 188 T HN 0.207 nan 8.240 nan 0.000 0.483 189 A N -0.000 122.934 122.820 0.190 0.000 2.014 189 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 189 A C 1.888 179.494 177.584 0.037 0.000 1.163 189 A CA 0.983 53.067 52.037 0.078 0.000 0.652 189 A CB -0.742 18.259 19.000 0.002 0.000 0.808 189 A HN 0.527 nan 8.150 nan 0.000 0.449 190 Y N 0.712 120.992 120.300 -0.033 0.000 2.114 190 Y HA -0.129 4.420 4.550 -0.001 0.000 0.284 190 Y C 0.088 176.075 175.900 0.146 0.000 1.143 190 Y CA 2.011 60.140 58.100 0.047 0.000 1.135 190 Y CB -1.496 36.857 38.460 -0.178 0.000 0.980 190 Y HN 0.325 nan 8.280 nan 0.000 0.499 191 P HA -0.151 nan 4.420 nan 0.000 0.217 191 P C 1.428 179.063 177.300 0.559 0.000 1.150 191 P CA 1.557 64.838 63.100 0.301 0.000 0.832 191 P CB 0.009 31.662 31.700 -0.077 0.000 0.787 192 I N -0.249 120.520 120.570 0.331 0.000 2.179 192 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 192 I C 2.510 178.731 176.117 0.173 0.000 1.088 192 I CA 1.134 62.586 61.300 0.252 0.000 1.357 192 I CB -1.493 36.593 38.000 0.143 0.000 1.051 192 I HN -0.115 nan 8.210 nan 0.000 0.409 193 L N -0.891 120.385 121.223 0.087 0.000 2.131 193 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 193 L C 2.186 179.110 176.870 0.090 0.000 1.092 193 L CA 1.662 56.463 54.840 -0.064 0.000 0.759 193 L CB -0.909 40.902 42.059 -0.415 0.000 0.903 193 L HN 0.405 nan 8.230 nan 0.000 0.435 194 W N -0.143 121.245 121.300 0.146 0.000 2.379 194 W HA -0.194 4.466 4.660 -0.001 0.000 0.307 194 W C 2.477 179.060 176.519 0.107 0.000 1.200 194 W CA 2.037 59.546 57.345 0.275 0.000 1.297 194 W CB -0.130 29.621 29.460 0.485 0.000 1.140 194 W HN 0.203 nan 8.180 nan 0.000 0.507 195 I N 0.428 121.252 120.570 0.422 0.000 2.394 195 I HA -0.225 3.944 4.170 -0.001 0.000 0.251 195 I C 2.156 178.243 176.117 -0.051 0.000 1.136 195 I CA 1.718 63.024 61.300 0.010 0.000 1.425 195 I CB -0.326 37.425 38.000 -0.414 0.000 1.079 195 I HN -0.008 nan 8.210 nan 0.000 0.425 196 V N -1.412 118.498 119.914 -0.006 0.000 3.306 196 V HA 0.304 4.423 4.120 -0.001 0.000 0.264 196 V C 1.355 177.417 176.094 -0.053 0.000 1.149 196 V CA 0.572 62.855 62.300 -0.028 0.000 1.143 196 V CB -1.595 30.215 31.823 -0.021 0.000 0.767 196 V HN 0.273 nan 8.190 nan 0.000 0.476 197 G N 1.189 109.945 108.800 -0.073 0.000 2.494 197 G HA2 0.276 4.235 3.960 -0.001 0.000 0.270 197 G HA3 0.276 4.235 3.960 -0.001 0.000 0.270 197 G C 1.087 175.906 174.900 -0.135 0.000 1.423 197 G CA 0.620 45.661 45.100 -0.099 0.000 1.055 197 G HN 0.517 nan 8.290 nan 0.000 0.536 198 T N -2.264 112.217 114.554 -0.122 0.000 3.007 198 T HA -0.026 4.323 4.350 -0.001 0.000 0.270 198 T C 1.718 176.278 174.700 -0.234 0.000 1.107 198 T CA 1.758 63.785 62.100 -0.121 0.000 1.118 198 T CB -0.054 68.785 68.868 -0.048 0.000 0.889 198 T HN 0.426 nan 8.240 nan 0.000 0.506 199 E N 1.165 121.096 120.200 -0.449 0.000 2.216 199 E HA 0.288 4.637 4.350 -0.001 0.000 0.192 199 E C 1.651 177.801 176.600 -0.750 0.000 0.988 199 E CA 0.762 56.683 56.400 -0.798 0.000 0.834 199 E CB -0.214 28.394 29.700 -1.820 0.000 0.772 199 E HN 0.691 nan 8.360 nan 0.000 0.479 200 G N -0.347 108.133 108.800 -0.534 0.000 3.414 200 G HA2 0.399 4.358 3.960 -0.001 0.000 0.196 200 G HA3 0.399 4.358 3.960 -0.001 0.000 0.196 200 G C 1.119 175.949 174.900 -0.117 0.000 1.486 200 G CA 0.006 44.855 45.100 -0.418 0.000 0.811 200 G HN 0.167 nan 8.290 nan 0.000 0.704 201 A N -0.878 121.950 122.820 0.013 0.000 1.948 201 A HA 0.291 4.611 4.320 -0.001 0.000 0.220 201 A C 2.144 179.735 177.584 0.011 0.000 1.177 201 A CA 2.417 54.498 52.037 0.074 0.000 0.636 201 A CB -1.163 17.871 19.000 0.058 0.000 0.815 201 A HN 2.426 nan 8.150 nan 0.000 0.449 202 G N -1.699 107.081 108.800 -0.033 0.000 2.212 202 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.255 202 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.255 202 G C 0.813 175.702 174.900 -0.018 0.000 1.062 202 G CA 0.834 45.913 45.100 -0.035 0.000 0.815 202 G HN 1.784 nan 8.290 nan 0.000 0.497 203 V N -2.963 116.940 119.914 -0.018 0.000 3.573 203 V HA 0.510 4.630 4.120 -0.001 0.000 0.270 203 V C 0.864 176.948 176.094 -0.018 0.000 1.221 203 V CA 0.810 63.102 62.300 -0.013 0.000 1.163 203 V CB 0.429 32.245 31.823 -0.011 0.000 0.847 203 V HN 0.637 nan 8.190 nan 0.000 0.468 204 V N 1.584 121.482 119.914 -0.027 0.000 2.444 204 V HA 0.795 4.914 4.120 -0.001 0.000 0.294 204 V C 0.975 177.058 176.094 -0.018 0.000 1.022 204 V CA -0.110 62.172 62.300 -0.031 0.000 0.850 204 V CB 0.793 32.582 31.823 -0.058 0.000 0.992 204 V HN 0.418 nan 8.190 nan 0.000 0.426 205 G N 2.224 111.025 108.800 0.001 0.000 2.636 205 G HA2 0.317 4.276 3.960 -0.001 0.000 0.246 205 G HA3 0.317 4.276 3.960 -0.001 0.000 0.246 205 G C 0.932 175.856 174.900 0.041 0.000 1.216 205 G CA -0.392 44.723 45.100 0.025 0.000 0.854 205 G HN 0.736 nan 8.290 nan 0.000 0.572 206 L N 1.345 122.609 121.223 0.069 0.000 1.990 206 L HA -0.121 4.219 4.340 -0.001 0.000 0.213 206 L C 2.976 179.930 176.870 0.140 0.000 1.072 206 L CA 2.139 57.044 54.840 0.109 0.000 0.755 206 L CB -0.673 41.469 42.059 0.138 0.000 0.889 206 L HN 0.738 nan 8.230 nan 0.000 0.432 207 G N 0.114 109.021 108.800 0.179 0.000 2.476 207 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 207 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 207 G C 1.347 176.379 174.900 0.220 0.000 1.164 207 G CA 1.286 46.571 45.100 0.307 0.000 0.768 207 G HN 0.375 nan 8.290 nan 0.000 0.560 208 I N 0.658 121.281 120.570 0.088 0.000 2.252 208 I HA -0.052 4.117 4.170 -0.001 0.000 0.245 208 I C 2.463 178.504 176.117 -0.126 0.000 1.102 208 I CA 1.360 62.631 61.300 -0.048 0.000 1.385 208 I CB -0.497 37.481 38.000 -0.035 0.000 1.064 208 I HN 0.280 nan 8.210 nan 0.000 0.414 209 E N 0.462 120.624 120.200 -0.064 0.000 2.077 209 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 209 E C 2.082 178.656 176.600 -0.044 0.000 0.989 209 E CA 1.843 58.182 56.400 -0.102 0.000 0.800 209 E CB -0.001 29.690 29.700 -0.015 0.000 0.746 209 E HN 0.471 nan 8.360 nan 0.000 0.452 210 T N 1.908 116.491 114.554 0.048 0.000 2.759 210 T HA -0.173 4.177 4.350 -0.001 0.000 0.269 210 T C 1.871 176.556 174.700 -0.025 0.000 1.042 210 T CA 1.142 63.296 62.100 0.091 0.000 1.140 210 T CB -0.230 68.736 68.868 0.164 0.000 0.864 210 T HN 0.206 nan 8.240 nan 0.000 0.455 211 L N 0.577 121.582 121.223 -0.364 0.000 2.027 211 L HA -0.037 4.302 4.340 -0.001 0.000 0.206 211 L C 2.764 179.423 176.870 -0.352 0.000 1.074 211 L CA 1.490 55.910 54.840 -0.700 0.000 0.745 211 L CB -0.677 40.604 42.059 -1.297 0.000 0.898 211 L HN 0.275 nan 8.230 nan 0.000 0.433 212 A N 0.291 122.925 122.820 -0.309 0.000 1.849 212 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 212 A C 1.990 179.460 177.584 -0.190 0.000 1.202 212 A CA 2.190 54.055 52.037 -0.286 0.000 0.629 212 A CB -1.335 17.441 19.000 -0.374 0.000 0.834 212 A HN 0.459 nan 8.150 nan 0.000 0.447 213 F N -0.643 119.226 119.950 -0.134 0.000 2.115 213 F HA -0.264 4.262 4.527 -0.002 0.000 0.300 213 F C 2.572 178.401 175.800 0.049 0.000 1.092 213 F CA 1.698 59.655 58.000 -0.071 0.000 1.245 213 F CB -0.581 38.452 39.000 0.054 0.000 0.995 213 F HN 0.228 nan 8.300 nan 0.000 0.481 214 M N -0.125 119.643 119.600 0.279 0.000 2.080 214 M HA -0.191 4.288 4.480 -0.001 0.000 0.260 214 M C 2.179 178.529 176.300 0.084 0.000 1.068 214 M CA 1.736 57.192 55.300 0.261 0.000 1.109 214 M CB -0.682 32.051 32.600 0.221 0.000 1.342 214 M HN 0.029 nan 8.290 nan 0.000 0.405 215 V N 0.907 120.817 119.914 -0.007 0.000 2.343 215 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 215 V C 2.579 178.670 176.094 -0.005 0.000 1.051 215 V CA 1.480 63.755 62.300 -0.042 0.000 1.036 215 V CB -0.761 30.999 31.823 -0.105 0.000 0.654 215 V HN 0.487 nan 8.190 nan 0.000 0.451 216 L N -0.344 120.868 121.223 -0.018 0.000 2.056 216 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 216 L C 2.447 179.418 176.870 0.168 0.000 1.078 216 L CA 1.523 56.360 54.840 -0.005 0.000 0.749 216 L CB -0.708 41.148 42.059 -0.339 0.000 0.901 216 L HN 0.343 nan 8.230 nan 0.000 0.433 217 D N -0.418 120.115 120.400 0.223 0.000 2.092 217 D HA -0.205 4.434 4.640 -0.001 0.000 0.193 217 D C 2.180 178.557 176.300 0.128 0.000 0.994 217 D CA 1.445 55.595 54.000 0.250 0.000 0.828 217 D CB -0.452 40.510 40.800 0.270 0.000 0.963 217 D HN 0.152 nan 8.370 nan 0.000 0.450 218 V N 0.987 120.927 119.914 0.044 0.000 2.287 218 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 218 V C 2.118 178.263 176.094 0.085 0.000 1.053 218 V CA 2.725 65.035 62.300 0.016 0.000 1.027 218 V CB -0.701 31.101 31.823 -0.035 0.000 0.646 218 V HN 0.225 nan 8.190 nan 0.000 0.447 219 T N 0.801 115.413 114.554 0.098 0.000 2.708 219 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 219 T C 2.012 176.844 174.700 0.220 0.000 1.037 219 T CA 1.660 63.841 62.100 0.134 0.000 1.146 219 T CB -0.725 68.210 68.868 0.111 0.000 0.865 219 T HN 0.696 nan 8.240 nan 0.000 0.435 220 A N 0.854 123.812 122.820 0.231 0.000 2.125 220 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 220 A C 2.147 179.885 177.584 0.256 0.000 1.156 220 A CA 1.394 53.587 52.037 0.260 0.000 0.671 220 A CB -0.265 18.866 19.000 0.218 0.000 0.794 220 A HN 0.326 nan 8.150 nan 0.000 0.459 221 K N -1.143 119.410 120.400 0.254 0.000 2.183 221 K HA 0.199 4.519 4.320 -0.001 0.000 0.218 221 K C 1.833 178.688 176.600 0.425 0.000 1.025 221 K CA 1.080 57.546 56.287 0.298 0.000 0.944 221 K CB -0.554 32.068 32.500 0.204 0.000 0.936 221 K HN 0.075 nan 8.250 nan 0.000 0.460 222 V N 0.834 120.937 119.914 0.315 0.000 2.295 222 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 222 V C 2.216 178.561 176.094 0.418 0.000 1.049 222 V CA 2.272 64.781 62.300 0.348 0.000 1.024 222 V CB -1.277 30.602 31.823 0.094 0.000 0.648 222 V HN 0.551 nan 8.190 nan 0.000 0.447 223 G N -0.538 108.429 108.800 0.279 0.000 2.421 223 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.216 223 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.216 223 G C 1.584 176.667 174.900 0.304 0.000 1.171 223 G CA 1.055 46.298 45.100 0.237 0.000 0.775 223 G HN 0.511 nan 8.290 nan 0.000 0.543 224 F N 2.436 122.503 119.950 0.195 0.000 2.171 224 F HA 0.049 4.576 4.527 -0.001 0.000 0.300 224 F C 2.476 178.360 175.800 0.140 0.000 1.090 224 F CA 1.570 59.661 58.000 0.151 0.000 1.293 224 F CB -0.363 38.728 39.000 0.152 0.000 1.013 224 F HN 0.110 nan 8.300 nan 0.000 0.486 225 G N -0.065 108.909 108.800 0.289 0.000 2.433 225 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.216 225 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.216 225 G C 1.676 176.500 174.900 -0.126 0.000 1.186 225 G CA 0.837 45.954 45.100 0.030 0.000 0.779 225 G HN 0.460 nan 8.290 nan 0.000 0.543 226 F N 1.119 121.149 119.950 0.133 0.000 2.091 226 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 226 F C 2.818 178.574 175.800 -0.073 0.000 1.103 226 F CA 1.786 59.860 58.000 0.122 0.000 1.228 226 F CB -0.249 38.875 39.000 0.208 0.000 0.984 226 F HN 0.011 nan 8.300 nan 0.000 0.477 227 V N 0.171 120.134 119.914 0.082 0.000 2.407 227 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 227 V C 2.186 178.097 176.094 -0.305 0.000 1.055 227 V CA 1.838 64.084 62.300 -0.089 0.000 1.049 227 V CB -0.695 31.077 31.823 -0.085 0.000 0.662 227 V HN 0.442 nan 8.190 nan 0.000 0.455 228 L N -0.639 120.291 121.223 -0.489 0.000 2.023 228 L HA -0.006 4.334 4.340 -0.001 0.000 0.205 228 L C 1.954 178.507 176.870 -0.528 0.000 1.073 228 L CA 1.855 56.350 54.840 -0.576 0.000 0.745 228 L CB -0.478 41.117 42.059 -0.774 0.000 0.900 228 L HN 0.162 nan 8.230 nan 0.000 0.435 229 L N -0.268 120.604 121.223 -0.585 0.000 2.622 229 L HA 0.021 4.360 4.340 -0.001 0.000 0.233 229 L C 2.265 178.869 176.870 -0.443 0.000 1.156 229 L CA 1.095 55.536 54.840 -0.665 0.000 0.866 229 L CB -1.024 40.481 42.059 -0.924 0.000 0.980 229 L HN 0.321 nan 8.230 nan 0.000 0.448 230 R N -1.196 119.060 120.500 -0.406 0.000 2.365 230 R HA 0.145 4.484 4.340 -0.001 0.000 0.223 230 R C 0.959 177.120 176.300 -0.231 0.000 0.899 230 R CA 0.311 56.202 56.100 -0.347 0.000 1.059 230 R CB 0.438 30.417 30.300 -0.534 0.000 1.086 230 R HN 0.379 nan 8.270 nan 0.000 0.522 231 S N -1.256 114.303 115.700 -0.234 0.000 2.707 231 S HA 0.287 4.757 4.470 -0.001 0.000 0.276 231 S C 0.747 175.259 174.600 -0.147 0.000 1.179 231 S CA -0.822 57.274 58.200 -0.174 0.000 0.992 231 S CB 1.687 64.777 63.200 -0.183 0.000 1.030 231 S HN 0.199 nan 8.310 nan 0.000 0.554 232 R N 0.033 120.468 120.500 -0.108 0.000 2.127 232 R HA 0.101 4.440 4.340 -0.001 0.000 0.217 232 R C 2.452 178.696 176.300 -0.094 0.000 1.074 232 R CA 0.893 56.946 56.100 -0.079 0.000 0.991 232 R CB -0.842 29.426 30.300 -0.053 0.000 0.895 232 R HN 0.825 nan 8.270 nan 0.000 0.450 233 A N 1.917 124.664 122.820 -0.122 0.000 2.084 233 A HA -0.170 4.149 4.320 -0.001 0.000 0.221 233 A C 2.058 179.522 177.584 -0.201 0.000 1.161 233 A CA 1.415 53.371 52.037 -0.135 0.000 0.653 233 A CB -0.758 18.156 19.000 -0.144 0.000 0.802 233 A HN 0.500 nan 8.150 nan 0.000 0.457 234 I N -3.647 116.758 120.570 -0.274 0.000 3.251 234 I HA 0.102 4.272 4.170 -0.001 0.000 0.277 234 I C 0.876 176.995 176.117 0.002 0.000 1.268 234 I CA 0.463 61.559 61.300 -0.341 0.000 1.449 234 I CB -0.192 37.560 38.000 -0.413 0.000 1.083 234 I HN 0.094 nan 8.210 nan 0.000 0.464 235 L N 2.400 123.616 121.223 -0.012 0.000 2.777 235 L HA 0.394 4.733 4.340 -0.001 0.000 0.244 235 L C 1.616 178.512 176.870 0.044 0.000 1.235 235 L CA 0.231 55.091 54.840 0.033 0.000 1.062 235 L CB -1.256 40.807 42.059 0.008 0.000 1.340 235 L HN 0.565 nan 8.230 nan 0.000 0.439 236 G N 1.148 109.996 108.800 0.080 0.000 2.686 236 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.329 236 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.329 236 G C 0.427 175.345 174.900 0.030 0.000 1.187 236 G CA 0.266 45.412 45.100 0.077 0.000 0.965 236 G HN 0.442 nan 8.290 nan 0.000 0.549 237 E N 2.472 122.684 120.200 0.019 0.000 3.666 237 E HA 0.457 4.807 4.350 -0.001 0.000 0.230 237 E C 0.675 177.277 176.600 0.003 0.000 1.235 237 E CA 0.846 57.248 56.400 0.004 0.000 1.096 237 E CB 0.190 29.891 29.700 0.002 0.000 1.287 237 E HN 1.841 nan 8.360 nan 0.000 0.406 238 T N 0.000 114.556 114.554 0.003 0.000 3.816 238 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 238 T CA 0.000 62.101 62.100 0.002 0.000 1.349 238 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658