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_E 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 0.000 176.065 176.000 0.109 0.000 1.003 1 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 1 Q CB 0.000 28.776 28.738 0.062 0.000 1.108 2 A N 0.703 123.632 122.820 0.182 0.000 2.256 2 A HA 0.632 4.952 4.320 -0.001 0.000 0.276 2 A C 0.808 178.471 177.584 0.131 0.000 1.259 2 A CA 1.214 53.374 52.037 0.206 0.000 0.813 2 A CB -0.501 18.731 19.000 0.388 0.000 1.200 2 A HN 0.792 nan 8.150 nan 0.000 0.506 3 G N -2.389 106.342 108.800 -0.115 0.000 2.526 3 G HA2 0.204 4.163 3.960 -0.001 0.000 0.250 3 G HA3 0.204 4.163 3.960 -0.001 0.000 0.250 3 G C -0.595 174.156 174.900 -0.248 0.000 1.289 3 G CA -0.143 44.588 45.100 -0.615 0.000 0.947 3 G HN 1.561 nan 8.290 nan 0.000 0.517 4 F N 0.038 119.762 119.950 -0.376 0.000 2.639 4 F HA 0.341 4.867 4.527 -0.001 0.000 0.320 4 F C -0.816 174.887 175.800 -0.162 0.000 1.128 4 F CA -0.838 57.037 58.000 -0.209 0.000 1.037 4 F CB 2.040 40.932 39.000 -0.180 0.000 1.288 4 F HN 0.616 nan 8.300 nan 0.000 0.463 5 D N 5.521 125.915 120.400 -0.010 0.000 2.540 5 D HA 0.093 4.733 4.640 -0.001 0.000 0.237 5 D C 1.035 177.184 176.300 -0.251 0.000 1.181 5 D CA 0.502 54.417 54.000 -0.142 0.000 1.119 5 D CB 0.179 40.915 40.800 -0.107 0.000 1.119 5 D HN 0.506 nan 8.370 nan 0.000 0.498 6 L N 1.802 122.916 121.223 -0.181 0.000 2.141 6 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 6 L C 1.547 178.326 176.870 -0.150 0.000 1.094 6 L CA 0.641 55.394 54.840 -0.145 0.000 0.763 6 L CB -0.081 41.984 42.059 0.009 0.000 0.908 6 L HN 0.365 nan 8.230 nan 0.000 0.437 7 L N -0.797 120.307 121.223 -0.198 0.000 2.653 7 L HA 0.135 4.475 4.340 -0.001 0.000 0.231 7 L C 0.244 177.041 176.870 -0.122 0.000 1.153 7 L CA 0.265 54.998 54.840 -0.177 0.000 0.933 7 L CB -0.911 40.989 42.059 -0.264 0.000 1.175 7 L HN 0.213 nan 8.230 nan 0.000 0.473 8 N N 0.594 119.216 118.700 -0.129 0.000 2.688 8 N HA -0.224 4.515 4.740 -0.001 0.000 0.258 8 N C -0.185 175.281 175.510 -0.074 0.000 1.016 8 N CA 0.569 53.557 53.050 -0.102 0.000 0.747 8 N CB -0.455 37.980 38.487 -0.088 0.000 0.895 8 N HN 0.382 nan 8.380 nan 0.000 0.543 9 D N -0.914 119.442 120.400 -0.072 0.000 2.473 9 D HA 0.172 4.812 4.640 -0.001 0.000 0.242 9 D C 1.507 177.788 176.300 -0.031 0.000 1.106 9 D CA 1.145 55.114 54.000 -0.051 0.000 0.854 9 D CB 0.501 41.266 40.800 -0.058 0.000 1.192 9 D HN 0.530 nan 8.370 nan 0.000 0.503 10 G N 1.756 110.540 108.800 -0.028 0.000 2.135 10 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.183 10 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.183 10 G C 0.081 174.988 174.900 0.012 0.000 1.004 10 G CA -0.585 44.513 45.100 -0.004 0.000 0.677 10 G HN 0.198 nan 8.290 nan 0.000 0.512 11 R N 0.769 121.271 120.500 0.003 0.000 2.664 11 R HA 0.329 4.668 4.340 -0.001 0.000 0.281 11 R C -1.936 174.373 176.300 0.016 0.000 1.383 11 R CA -1.632 54.486 56.100 0.031 0.000 1.563 11 R CB 1.336 31.662 30.300 0.043 0.000 1.131 11 R HN 0.110 nan 8.270 nan 0.000 0.599 12 P HA -0.132 nan 4.420 nan 0.000 0.299 12 P C -0.133 177.123 177.300 -0.073 0.000 1.515 12 P CA 0.871 63.978 63.100 0.011 0.000 0.770 12 P CB 0.305 32.038 31.700 0.054 0.000 1.614 13 E N -1.152 119.024 120.200 -0.040 0.000 2.539 13 E HA -0.009 4.341 4.350 -0.001 0.000 0.215 13 E C 1.088 177.664 176.600 -0.041 0.000 0.965 13 E CA 0.418 56.790 56.400 -0.046 0.000 1.019 13 E CB -0.879 28.870 29.700 0.081 0.000 1.059 13 E HN 0.147 nan 8.360 nan 0.000 0.496 14 T N -0.571 113.969 114.554 -0.022 0.000 3.098 14 T HA -0.004 4.345 4.350 -0.001 0.000 0.266 14 T C 1.721 176.515 174.700 0.156 0.000 1.145 14 T CA 0.119 62.272 62.100 0.089 0.000 1.092 14 T CB -0.082 68.729 68.868 -0.096 0.000 0.908 14 T HN 0.022 nan 8.240 nan 0.000 0.526 15 L N -0.051 121.105 121.223 -0.111 0.000 2.023 15 L HA 0.152 4.491 4.340 -0.001 0.000 0.205 15 L C 2.213 179.058 176.870 -0.043 0.000 1.073 15 L CA 1.721 56.438 54.840 -0.206 0.000 0.745 15 L CB -1.119 40.579 42.059 -0.602 0.000 0.900 15 L HN 0.472 nan 8.230 nan 0.000 0.435 16 W N 0.028 121.378 121.300 0.083 0.000 2.358 16 W HA -0.209 4.449 4.660 -0.002 0.000 0.303 16 W C 2.490 179.052 176.519 0.071 0.000 1.208 16 W CA -0.005 57.373 57.345 0.054 0.000 1.274 16 W CB -0.377 29.114 29.460 0.053 0.000 1.138 16 W HN 0.099 nan 8.180 nan 0.000 0.515 17 L N 0.110 121.544 121.223 0.352 0.000 2.093 17 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 17 L C 2.748 179.715 176.870 0.162 0.000 1.085 17 L CA 1.319 56.380 54.840 0.368 0.000 0.755 17 L CB -1.491 40.781 42.059 0.355 0.000 0.904 17 L HN 0.109 nan 8.230 nan 0.000 0.435 18 G N 0.782 109.622 108.800 0.066 0.000 2.453 18 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.215 18 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.215 18 G C 1.575 176.338 174.900 -0.229 0.000 1.201 18 G CA 0.782 45.656 45.100 -0.376 0.000 0.784 18 G HN 0.269 nan 8.290 nan 0.000 0.545 19 I N 1.478 122.011 120.570 -0.062 0.000 2.264 19 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 19 I C 3.054 179.108 176.117 -0.105 0.000 1.111 19 I CA 0.970 62.247 61.300 -0.039 0.000 1.382 19 I CB -0.530 37.523 38.000 0.088 0.000 1.060 19 I HN 0.263 nan 8.210 nan 0.000 0.418 20 G N 0.442 109.160 108.800 -0.136 0.000 2.433 20 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 20 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 20 G C 1.625 176.250 174.900 -0.458 0.000 1.186 20 G CA 1.431 46.279 45.100 -0.419 0.000 0.779 20 G HN 0.275 nan 8.290 nan 0.000 0.543 21 T N 1.744 116.121 114.554 -0.295 0.000 2.597 21 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 21 T C 2.324 176.929 174.700 -0.158 0.000 1.053 21 T CA 1.227 63.224 62.100 -0.172 0.000 1.165 21 T CB -0.322 68.419 68.868 -0.211 0.000 0.863 21 T HN -0.009 nan 8.240 nan 0.000 0.427 22 L N 0.661 121.779 121.223 -0.176 0.000 2.013 22 L HA -0.076 4.263 4.340 -0.001 0.000 0.212 22 L C 2.554 179.366 176.870 -0.097 0.000 1.073 22 L CA 1.693 56.456 54.840 -0.129 0.000 0.753 22 L CB -1.486 40.495 42.059 -0.130 0.000 0.890 22 L HN 0.366 nan 8.230 nan 0.000 0.432 23 L N -1.533 119.623 121.223 -0.112 0.000 2.079 23 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 23 L C 2.710 179.534 176.870 -0.076 0.000 1.081 23 L CA 1.044 55.832 54.840 -0.086 0.000 0.752 23 L CB -0.483 41.520 42.059 -0.093 0.000 0.896 23 L HN 0.275 nan 8.230 nan 0.000 0.433 24 M N -0.565 118.979 119.600 -0.094 0.000 2.200 24 M HA -0.125 4.355 4.480 -0.001 0.000 0.265 24 M C 2.376 178.675 176.300 -0.003 0.000 1.066 24 M CA 1.627 56.897 55.300 -0.050 0.000 1.127 24 M CB -0.786 31.794 32.600 -0.034 0.000 1.379 24 M HN 0.255 nan 8.290 nan 0.000 0.420 25 L N 0.536 121.774 121.223 0.026 0.000 1.994 25 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 25 L C 2.486 179.481 176.870 0.209 0.000 1.071 25 L CA 1.293 56.212 54.840 0.132 0.000 0.745 25 L CB -0.798 41.308 42.059 0.078 0.000 0.892 25 L HN 0.310 nan 8.230 nan 0.000 0.431 26 I N -2.868 117.746 120.570 0.074 0.000 2.676 26 I HA -0.017 4.152 4.170 -0.001 0.000 0.259 26 I C 2.249 178.404 176.117 0.063 0.000 1.194 26 I CA 1.348 62.700 61.300 0.087 0.000 1.473 26 I CB -0.835 37.169 38.000 0.006 0.000 1.096 26 I HN 0.104 nan 8.210 nan 0.000 0.443 27 G N 1.022 109.782 108.800 -0.067 0.000 2.421 27 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.217 27 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.217 27 G C 1.469 176.051 174.900 -0.531 0.000 1.143 27 G CA 1.186 46.087 45.100 -0.331 0.000 0.784 27 G HN 0.420 nan 8.290 nan 0.000 0.541 28 T N 1.080 115.534 114.554 -0.167 0.000 2.698 28 T HA -0.025 4.324 4.350 -0.001 0.000 0.260 28 T C 2.025 176.701 174.700 -0.041 0.000 1.044 28 T CA 0.845 62.880 62.100 -0.109 0.000 1.149 28 T CB -0.378 68.482 68.868 -0.015 0.000 0.864 28 T HN 0.167 nan 8.240 nan 0.000 0.419 29 F N 0.334 120.289 119.950 0.008 0.000 2.202 29 F HA -0.025 4.502 4.527 -0.001 0.000 0.301 29 F C 2.219 178.088 175.800 0.115 0.000 1.082 29 F CA 0.609 58.659 58.000 0.083 0.000 1.313 29 F CB -0.644 38.404 39.000 0.081 0.000 1.024 29 F HN 0.152 nan 8.300 nan 0.000 0.495 30 Y N -0.359 120.017 120.300 0.127 0.000 2.181 30 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 30 Y C 2.130 178.183 175.900 0.255 0.000 1.146 30 Y CA 1.301 59.469 58.100 0.114 0.000 1.164 30 Y CB -0.819 37.636 38.460 -0.008 0.000 0.982 30 Y HN 0.068 nan 8.280 nan 0.000 0.515 31 F N -0.926 119.013 119.950 -0.018 0.000 2.259 31 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 31 F C 2.224 178.059 175.800 0.059 0.000 1.088 31 F CA 0.546 58.518 58.000 -0.047 0.000 1.358 31 F CB -0.256 38.748 39.000 0.007 0.000 1.040 31 F HN 0.032 nan 8.300 nan 0.000 0.505 32 I N 0.545 121.255 120.570 0.234 0.000 2.113 32 I HA -0.322 3.847 4.170 -0.001 0.000 0.238 32 I C 2.796 179.065 176.117 0.254 0.000 1.070 32 I CA 1.358 62.763 61.300 0.175 0.000 1.332 32 I CB -0.698 37.347 38.000 0.075 0.000 1.044 32 I HN 0.055 nan 8.210 nan 0.000 0.402 33 A N 0.434 123.393 122.820 0.231 0.000 1.902 33 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 33 A C 2.366 180.012 177.584 0.105 0.000 1.181 33 A CA 1.626 53.788 52.037 0.208 0.000 0.623 33 A CB -0.639 18.434 19.000 0.121 0.000 0.818 33 A HN 0.364 nan 8.150 nan 0.000 0.443 34 R N -0.640 119.843 120.500 -0.029 0.000 2.323 34 R HA 0.015 4.354 4.340 -0.001 0.000 0.198 34 R C 1.366 177.650 176.300 -0.027 0.000 0.988 34 R CA 0.767 56.828 56.100 -0.065 0.000 1.041 34 R CB -0.225 29.928 30.300 -0.245 0.000 0.926 34 R HN 0.467 nan 8.270 nan 0.000 0.476 35 G N -1.464 107.321 108.800 -0.024 0.000 3.274 35 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.250 35 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.250 35 G C 0.681 175.487 174.900 -0.157 0.000 1.024 35 G CA -0.463 44.446 45.100 -0.320 0.000 0.840 35 G HN 0.288 nan 8.290 nan 0.000 0.522 36 W N 2.004 123.227 121.300 -0.128 0.000 2.468 36 W HA 0.041 4.701 4.660 -0.001 0.000 0.262 36 W C 1.542 178.007 176.519 -0.091 0.000 1.241 36 W CA 1.353 58.647 57.345 -0.085 0.000 1.232 36 W CB 0.097 29.529 29.460 -0.046 0.000 1.124 36 W HN 0.219 nan 8.180 nan 0.000 0.597 37 G N -0.260 108.595 108.800 0.093 0.000 3.324 37 G HA2 0.203 4.163 3.960 -0.001 0.000 0.251 37 G HA3 0.203 4.163 3.960 -0.001 0.000 0.251 37 G C -0.393 174.474 174.900 -0.054 0.000 1.072 37 G CA -0.229 44.895 45.100 0.041 0.000 0.787 37 G HN -0.114 nan 8.290 nan 0.000 0.537 38 V N 2.143 121.967 119.914 -0.150 0.000 2.508 38 V HA 0.283 4.402 4.120 -0.001 0.000 0.281 38 V C 1.430 177.446 176.094 -0.129 0.000 1.041 38 V CA 0.945 63.128 62.300 -0.195 0.000 1.016 38 V CB 1.033 32.614 31.823 -0.403 0.000 0.984 38 V HN 0.389 nan 8.190 nan 0.000 0.478 39 T N -0.544 113.962 114.554 -0.081 0.000 2.959 39 T HA 0.068 4.418 4.350 -0.001 0.000 0.254 39 T C 0.662 175.341 174.700 -0.034 0.000 1.003 39 T CA -0.199 61.870 62.100 -0.052 0.000 0.950 39 T CB 0.040 68.889 68.868 -0.031 0.000 1.090 39 T HN 0.565 nan 8.240 nan 0.000 0.503 40 D N 2.597 122.980 120.400 -0.028 0.000 2.433 40 D HA -0.021 4.619 4.640 -0.001 0.000 0.274 40 D C 1.160 177.469 176.300 0.015 0.000 1.344 40 D CA 0.222 54.224 54.000 0.002 0.000 0.989 40 D CB 0.667 41.478 40.800 0.019 0.000 1.116 40 D HN 0.345 nan 8.370 nan 0.000 0.533 41 K N 2.922 123.328 120.400 0.010 0.000 2.189 41 K HA -0.289 4.031 4.320 -0.001 0.000 0.207 41 K C 1.478 178.094 176.600 0.027 0.000 1.046 41 K CA 1.706 57.999 56.287 0.009 0.000 0.928 41 K CB 0.182 32.685 32.500 0.004 0.000 0.720 41 K HN 0.321 nan 8.250 nan 0.000 0.458 42 E N -0.578 119.657 120.200 0.058 0.000 2.170 42 E HA 0.017 4.366 4.350 -0.001 0.000 0.191 42 E C 1.516 178.239 176.600 0.205 0.000 0.981 42 E CA 0.998 57.454 56.400 0.094 0.000 0.830 42 E CB 0.040 29.816 29.700 0.126 0.000 0.775 42 E HN 0.356 nan 8.360 nan 0.000 0.470 43 A N 1.446 124.395 122.820 0.215 0.000 1.930 43 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 43 A C 2.035 179.779 177.584 0.266 0.000 1.176 43 A CA 1.266 53.489 52.037 0.311 0.000 0.632 43 A CB -0.569 18.534 19.000 0.171 0.000 0.819 43 A HN 0.334 nan 8.150 nan 0.000 0.445 44 R N 0.127 120.683 120.500 0.094 0.000 2.341 44 R HA -0.077 4.262 4.340 -0.001 0.000 0.213 44 R C 1.594 177.941 176.300 0.079 0.000 1.082 44 R CA 1.468 57.589 56.100 0.034 0.000 1.017 44 R CB -0.326 29.953 30.300 -0.036 0.000 0.860 44 R HN 0.732 nan 8.270 nan 0.000 0.473 45 E N 0.394 120.651 120.200 0.094 0.000 2.132 45 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 45 E C 1.104 177.744 176.600 0.066 0.000 0.951 45 E CA 0.092 56.508 56.400 0.027 0.000 0.843 45 E CB -0.094 29.566 29.700 -0.066 0.000 0.807 45 E HN 0.296 nan 8.360 nan 0.000 0.467 46 Y N -0.017 120.345 120.300 0.103 0.000 2.097 46 Y HA -0.272 4.278 4.550 -0.001 0.000 0.282 46 Y C 2.131 178.069 175.900 0.064 0.000 1.152 46 Y CA 2.000 60.147 58.100 0.078 0.000 1.136 46 Y CB -0.617 37.882 38.460 0.065 0.000 0.975 46 Y HN 0.201 nan 8.280 nan 0.000 0.498 47 Y N -0.985 119.403 120.300 0.147 0.000 2.207 47 Y HA -0.269 4.281 4.550 -0.001 0.000 0.287 47 Y C 2.471 178.407 175.900 0.061 0.000 1.156 47 Y CA 1.007 59.140 58.100 0.056 0.000 1.182 47 Y CB -0.947 37.517 38.460 0.008 0.000 0.979 47 Y HN 0.128 nan 8.280 nan 0.000 0.521 48 A N 0.418 123.354 122.820 0.192 0.000 1.851 48 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 48 A C 2.241 179.887 177.584 0.103 0.000 1.195 48 A CA 2.157 54.256 52.037 0.103 0.000 0.622 48 A CB -1.133 17.899 19.000 0.053 0.000 0.831 48 A HN 0.444 nan 8.150 nan 0.000 0.444 49 I N -0.461 120.171 120.570 0.103 0.000 2.113 49 I HA -0.244 3.925 4.170 -0.001 0.000 0.238 49 I C 2.578 178.784 176.117 0.149 0.000 1.070 49 I CA 1.883 63.250 61.300 0.112 0.000 1.332 49 I CB -1.176 36.889 38.000 0.107 0.000 1.044 49 I HN 0.260 nan 8.210 nan 0.000 0.402 50 T N 1.369 116.016 114.554 0.156 0.000 2.737 50 T HA -0.144 4.206 4.350 -0.001 0.000 0.269 50 T C 1.903 176.785 174.700 0.303 0.000 1.040 50 T CA 1.484 63.695 62.100 0.186 0.000 1.142 50 T CB -0.349 68.511 68.868 -0.014 0.000 0.861 50 T HN 0.269 nan 8.240 nan 0.000 0.456 51 I N 0.220 120.949 120.570 0.265 0.000 2.233 51 I HA -0.049 4.121 4.170 -0.001 0.000 0.243 51 I C 2.281 178.493 176.117 0.158 0.000 1.093 51 I CA 0.973 62.440 61.300 0.278 0.000 1.380 51 I CB -0.293 37.827 38.000 0.200 0.000 1.067 51 I HN 0.159 nan 8.210 nan 0.000 0.413 52 L N 0.054 121.349 121.223 0.119 0.000 2.131 52 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 52 L C 2.515 179.448 176.870 0.105 0.000 1.092 52 L CA 0.909 55.798 54.840 0.083 0.000 0.759 52 L CB -0.357 41.740 42.059 0.064 0.000 0.903 52 L HN 0.093 nan 8.230 nan 0.000 0.435 53 V N 0.600 120.600 119.914 0.143 0.000 2.237 53 V HA -0.182 3.937 4.120 -0.001 0.000 0.245 53 V C -0.232 175.950 176.094 0.146 0.000 1.046 53 V CA 2.316 64.707 62.300 0.152 0.000 1.007 53 V CB -1.735 30.189 31.823 0.168 0.000 0.638 53 V HN 0.399 nan 8.190 nan 0.000 0.445 54 P HA -0.058 nan 4.420 nan 0.000 0.222 54 P C 1.750 179.100 177.300 0.084 0.000 1.153 54 P CA 1.817 64.981 63.100 0.107 0.000 0.798 54 P CB -0.207 31.522 31.700 0.049 0.000 0.796 55 G N 1.437 110.281 108.800 0.072 0.000 2.459 55 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 55 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 55 G C 1.598 176.543 174.900 0.075 0.000 1.183 55 G CA 0.675 45.809 45.100 0.056 0.000 0.776 55 G HN 0.343 nan 8.290 nan 0.000 0.552 56 I N 0.841 121.458 120.570 0.078 0.000 2.315 56 I HA -0.061 4.109 4.170 -0.001 0.000 0.248 56 I C 2.930 179.110 176.117 0.106 0.000 1.117 56 I CA 1.519 62.866 61.300 0.077 0.000 1.404 56 I CB -0.214 37.831 38.000 0.074 0.000 1.071 56 I HN 0.227 nan 8.210 nan 0.000 0.419 57 A N 0.659 123.564 122.820 0.142 0.000 1.948 57 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 57 A C 2.377 180.121 177.584 0.266 0.000 1.177 57 A CA 2.353 54.521 52.037 0.217 0.000 0.636 57 A CB -0.987 18.160 19.000 0.245 0.000 0.815 57 A HN 0.607 nan 8.150 nan 0.000 0.449 58 S N 0.296 116.101 115.700 0.175 0.000 2.359 58 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 58 S C 2.304 177.000 174.600 0.160 0.000 1.035 58 S CA 1.393 59.685 58.200 0.153 0.000 1.018 58 S CB -0.712 62.555 63.200 0.112 0.000 0.876 58 S HN 0.874 nan 8.310 nan 0.000 0.448 59 A N 2.112 125.006 122.820 0.123 0.000 1.851 59 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 59 A C 2.467 180.100 177.584 0.081 0.000 1.195 59 A CA 2.017 54.114 52.037 0.101 0.000 0.622 59 A CB -1.452 17.590 19.000 0.070 0.000 0.831 59 A HN 0.576 nan 8.150 nan 0.000 0.444 60 A N -1.966 120.871 122.820 0.028 0.000 1.940 60 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 60 A C 2.123 179.629 177.584 -0.129 0.000 1.176 60 A CA 1.726 53.708 52.037 -0.093 0.000 0.631 60 A CB -0.791 18.090 19.000 -0.199 0.000 0.814 60 A HN 0.641 nan 8.150 nan 0.000 0.446 61 Y N -1.204 119.093 120.300 -0.005 0.000 2.163 61 Y HA -0.105 4.444 4.550 -0.001 0.000 0.288 61 Y C 2.239 178.172 175.900 0.054 0.000 1.136 61 Y CA 1.546 59.652 58.100 0.009 0.000 1.147 61 Y CB -0.220 38.238 38.460 -0.004 0.000 0.987 61 Y HN 0.337 nan 8.280 nan 0.000 0.509 62 L N -0.175 121.167 121.223 0.199 0.000 2.191 62 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 62 L C 2.234 179.277 176.870 0.287 0.000 1.103 62 L CA 1.755 56.696 54.840 0.168 0.000 0.769 62 L CB -0.781 41.376 42.059 0.164 0.000 0.908 62 L HN 0.159 nan 8.230 nan 0.000 0.438 63 A N -0.532 122.417 122.820 0.216 0.000 1.855 63 A HA -0.200 4.120 4.320 -0.001 0.000 0.215 63 A C 2.248 179.927 177.584 0.159 0.000 1.191 63 A CA 1.978 54.130 52.037 0.192 0.000 0.613 63 A CB -0.538 18.497 19.000 0.060 0.000 0.829 63 A HN 0.481 nan 8.150 nan 0.000 0.442 64 M N -1.850 117.804 119.600 0.091 0.000 2.159 64 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 64 M C 2.091 178.551 176.300 0.267 0.000 1.063 64 M CA 1.612 57.019 55.300 0.178 0.000 1.110 64 M CB -0.473 32.182 32.600 0.092 0.000 1.374 64 M HN 0.536 nan 8.290 nan 0.000 0.411 65 F N 1.014 120.995 119.950 0.051 0.000 2.026 65 F HA -0.230 4.296 4.527 -0.001 0.000 0.296 65 F C 1.820 177.600 175.800 -0.033 0.000 1.133 65 F CA 1.708 59.684 58.000 -0.040 0.000 1.188 65 F CB -0.631 38.246 39.000 -0.205 0.000 0.968 65 F HN -0.063 nan 8.300 nan 0.000 0.476 66 F N 0.644 120.603 119.950 0.015 0.000 2.307 66 F HA 0.060 4.587 4.527 -0.000 0.000 0.301 66 F C 2.378 178.107 175.800 -0.119 0.000 1.076 66 F CA 1.495 59.423 58.000 -0.120 0.000 1.383 66 F CB -0.868 38.152 39.000 0.033 0.000 1.055 66 F HN 0.331 nan 8.300 nan 0.000 0.526 67 G N -0.543 108.322 108.800 0.107 0.000 2.278 67 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.210 67 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.210 67 G C 1.251 176.163 174.900 0.020 0.000 1.000 67 G CA 0.180 45.298 45.100 0.031 0.000 0.635 67 G HN 0.325 nan 8.290 nan 0.000 0.495 68 I N 1.637 122.252 120.570 0.075 0.000 2.208 68 I HA -0.024 4.145 4.170 -0.001 0.000 0.245 68 I C 2.666 178.806 176.117 0.038 0.000 1.097 68 I CA 1.718 63.056 61.300 0.064 0.000 1.363 68 I CB -0.398 37.653 38.000 0.086 0.000 1.051 68 I HN 0.291 nan 8.210 nan 0.000 0.413 69 G N 1.140 109.901 108.800 -0.065 0.000 3.061 69 G HA2 0.262 4.221 3.960 -0.001 0.000 0.208 69 G HA3 0.262 4.221 3.960 -0.001 0.000 0.208 69 G C 0.387 174.949 174.900 -0.563 0.000 1.175 69 G CA 0.054 44.928 45.100 -0.376 0.000 0.812 69 G HN 0.179 nan 8.290 nan 0.000 0.523 70 V N -1.197 118.558 119.914 -0.266 0.000 2.815 70 V HA 0.835 4.954 4.120 -0.001 0.000 0.314 70 V C -0.127 175.981 176.094 0.023 0.000 1.064 70 V CA -0.824 61.254 62.300 -0.369 0.000 0.952 70 V CB 1.882 33.296 31.823 -0.682 0.000 1.020 70 V HN 0.012 nan 8.190 nan 0.000 0.439 71 T N 1.417 115.979 114.554 0.013 0.000 2.956 71 T HA 0.397 4.746 4.350 -0.001 0.000 0.312 71 T C -1.186 173.487 174.700 -0.044 0.000 1.151 71 T CA -0.515 61.586 62.100 0.001 0.000 1.024 71 T CB 1.729 70.571 68.868 -0.043 0.000 1.140 71 T HN 0.846 nan 8.240 nan 0.000 0.473 72 E N 2.312 122.482 120.200 -0.050 0.000 2.200 72 E HA 0.505 4.855 4.350 -0.001 0.000 0.283 72 E C -0.832 175.743 176.600 -0.041 0.000 1.015 72 E CA -0.686 55.689 56.400 -0.043 0.000 0.819 72 E CB 1.689 31.366 29.700 -0.038 0.000 1.081 72 E HN 0.300 nan 8.360 nan 0.000 0.397 73 V N 4.022 123.916 119.914 -0.032 0.000 2.376 73 V HA 0.125 4.244 4.120 -0.001 0.000 0.287 73 V C -0.086 175.994 176.094 -0.024 0.000 1.015 73 V CA -0.735 61.545 62.300 -0.033 0.000 0.834 73 V CB 1.268 33.071 31.823 -0.032 0.000 1.001 73 V HN 0.625 nan 8.190 nan 0.000 0.428 74 E N 3.481 123.668 120.200 -0.023 0.000 2.289 74 E HA 0.312 4.662 4.350 -0.001 0.000 0.278 74 E C -0.210 176.383 176.600 -0.012 0.000 1.032 74 E CA -0.564 55.827 56.400 -0.015 0.000 0.854 74 E CB 2.135 31.827 29.700 -0.014 0.000 1.046 74 E HN 0.403 nan 8.360 nan 0.000 0.409 75 L N 2.135 123.353 121.223 -0.008 0.000 2.440 75 L HA 0.063 4.403 4.340 -0.001 0.000 0.184 75 L C 1.174 178.046 176.870 0.003 0.000 1.111 75 L CA 0.997 55.835 54.840 -0.003 0.000 0.910 75 L CB 0.164 42.222 42.059 -0.001 0.000 1.455 75 L HN 0.667 nan 8.230 nan 0.000 0.523 76 A N -1.411 121.415 122.820 0.010 0.000 2.275 76 A HA 0.101 4.420 4.320 -0.001 0.000 0.212 76 A C 1.487 179.079 177.584 0.012 0.000 1.201 76 A CA 0.800 52.844 52.037 0.013 0.000 0.843 76 A CB -0.623 18.389 19.000 0.021 0.000 0.873 76 A HN 0.705 nan 8.150 nan 0.000 0.492 77 S N -2.768 112.938 115.700 0.011 0.000 2.523 77 S HA 0.438 4.908 4.470 -0.001 0.000 0.217 77 S C 1.223 175.827 174.600 0.007 0.000 0.996 77 S CA 0.776 58.982 58.200 0.011 0.000 0.921 77 S CB 0.233 63.441 63.200 0.014 0.000 0.829 77 S HN 1.681 nan 8.310 nan 0.000 0.495 78 G N 1.006 109.809 108.800 0.004 0.000 2.134 78 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.209 78 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.209 78 G C -0.036 174.864 174.900 -0.000 0.000 0.993 78 G CA -0.064 45.037 45.100 0.001 0.000 0.669 78 G HN 0.545 nan 8.290 nan 0.000 0.519 79 T N 0.749 115.303 114.554 0.000 0.000 2.744 79 T HA 0.531 4.880 4.350 -0.001 0.000 0.291 79 T C 0.281 174.978 174.700 -0.005 0.000 0.957 79 T CA 0.067 62.167 62.100 -0.001 0.000 1.002 79 T CB 2.421 71.289 68.868 0.001 0.000 0.919 79 T HN 0.889 nan 8.240 nan 0.000 0.468 80 V N 5.613 125.523 119.914 -0.005 0.000 2.509 80 V HA 0.573 4.692 4.120 -0.001 0.000 0.284 80 V C -1.076 175.014 176.094 -0.007 0.000 1.047 80 V CA -0.615 61.680 62.300 -0.009 0.000 0.952 80 V CB 0.708 32.525 31.823 -0.010 0.000 0.988 80 V HN 0.650 nan 8.190 nan 0.000 0.469 81 L N 6.022 127.239 121.223 -0.011 0.000 2.341 81 L HA 0.550 4.889 4.340 -0.001 0.000 0.278 81 L C -0.265 176.604 176.870 -0.003 0.000 1.005 81 L CA -0.273 54.564 54.840 -0.005 0.000 0.818 81 L CB 1.844 43.894 42.059 -0.015 0.000 1.259 81 L HN 0.568 nan 8.230 nan 0.000 0.418 82 D N 4.803 125.210 120.400 0.012 0.000 2.359 82 D HA 0.210 4.849 4.640 -0.001 0.000 0.250 82 D C -0.177 176.131 176.300 0.013 0.000 1.264 82 D CA 0.041 54.035 54.000 -0.009 0.000 0.911 82 D CB 1.043 41.862 40.800 0.031 0.000 1.056 82 D HN 0.136 nan 8.370 nan 0.000 0.499 83 I N 2.666 123.226 120.570 -0.018 0.000 2.312 83 I HA 0.089 4.259 4.170 -0.001 0.000 0.290 83 I C -0.007 176.119 176.117 0.015 0.000 1.008 83 I CA -0.790 60.551 61.300 0.068 0.000 1.226 83 I CB 0.179 38.242 38.000 0.106 0.000 1.371 83 I HN 0.219 nan 8.210 nan 0.000 0.468 84 Y N 6.615 126.935 120.300 0.033 0.000 2.736 84 Y HA 0.053 4.603 4.550 -0.001 0.000 0.339 84 Y C 1.324 177.104 175.900 -0.199 0.000 1.301 84 Y CA -0.429 57.584 58.100 -0.144 0.000 1.676 84 Y CB -0.263 38.072 38.460 -0.207 0.000 1.725 84 Y HN 0.520 nan 8.280 nan 0.000 0.466 85 Y N -0.885 119.448 120.300 0.055 0.000 2.403 85 Y HA -0.115 4.434 4.550 -0.001 0.000 0.291 85 Y C 1.895 177.804 175.900 0.016 0.000 1.143 85 Y CA 0.707 58.909 58.100 0.170 0.000 1.257 85 Y CB -0.656 37.840 38.460 0.061 0.000 0.984 85 Y HN 0.363 nan 8.280 nan 0.000 0.550 86 A N 1.792 124.161 122.820 -0.751 0.000 1.978 86 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 86 A C 2.320 179.560 177.584 -0.574 0.000 1.170 86 A CA 1.695 53.397 52.037 -0.558 0.000 0.636 86 A CB -0.690 17.985 19.000 -0.541 0.000 0.810 86 A HN 0.581 nan 8.150 nan 0.000 0.448 87 R N -1.622 118.373 120.500 -0.842 0.000 2.103 87 R HA -0.216 4.124 4.340 -0.001 0.000 0.242 87 R C 1.988 177.164 176.300 -1.873 0.000 1.142 87 R CA 2.052 57.250 56.100 -1.503 0.000 0.960 87 R CB -0.583 28.602 30.300 -1.858 0.000 0.858 87 R HN 0.749 nan 8.270 nan 0.000 0.439 88 Y N 0.181 119.943 120.300 -0.896 0.000 2.133 88 Y HA -0.100 4.449 4.550 -0.001 0.000 0.287 88 Y C 2.658 178.400 175.900 -0.264 0.000 1.134 88 Y CA 0.874 58.692 58.100 -0.469 0.000 1.133 88 Y CB -0.607 37.747 38.460 -0.178 0.000 0.987 88 Y HN 0.079 nan 8.280 nan 0.000 0.502 89 A N 0.073 122.870 122.820 -0.038 0.000 1.978 89 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 89 A C 2.074 179.684 177.584 0.043 0.000 1.170 89 A CA 2.024 54.087 52.037 0.043 0.000 0.636 89 A CB -0.825 18.223 19.000 0.081 0.000 0.810 89 A HN 0.552 nan 8.150 nan 0.000 0.448 90 D N -1.044 119.263 120.400 -0.156 0.000 2.077 90 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 90 D C 1.746 178.085 176.300 0.065 0.000 0.986 90 D CA 1.433 55.374 54.000 -0.098 0.000 0.829 90 D CB -0.281 40.322 40.800 -0.327 0.000 0.983 90 D HN 0.587 nan 8.370 nan 0.000 0.453 91 W N 0.962 122.205 121.300 -0.094 0.000 2.374 91 W HA -0.074 4.585 4.660 -0.002 0.000 0.288 91 W C 2.279 178.705 176.519 -0.155 0.000 1.218 91 W CA -0.267 56.979 57.345 -0.165 0.000 1.245 91 W CB -1.265 28.034 29.460 -0.267 0.000 1.126 91 W HN 0.099 nan 8.180 nan 0.000 0.545 92 L N -0.780 120.459 121.223 0.028 0.000 2.197 92 L HA -0.229 4.110 4.340 -0.001 0.000 0.215 92 L C 1.519 178.088 176.870 -0.501 0.000 1.095 92 L CA 2.032 56.702 54.840 -0.283 0.000 0.764 92 L CB -1.106 40.669 42.059 -0.473 0.000 0.897 92 L HN -0.050 nan 8.230 nan 0.000 0.436 93 F N -2.061 117.934 119.950 0.075 0.000 2.740 93 F HA 0.043 4.569 4.527 -0.001 0.000 0.304 93 F C 2.322 178.167 175.800 0.074 0.000 1.098 93 F CA 0.716 58.755 58.000 0.065 0.000 1.258 93 F CB -0.520 38.510 39.000 0.050 0.000 1.061 93 F HN 0.010 nan 8.300 nan 0.000 0.598 94 T N -2.919 111.775 114.554 0.233 0.000 2.942 94 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 94 T C 2.019 176.776 174.700 0.095 0.000 1.062 94 T CA 1.601 63.803 62.100 0.170 0.000 1.139 94 T CB -0.942 68.038 68.868 0.186 0.000 0.883 94 T HN 0.278 nan 8.240 nan 0.000 0.468 95 T N 0.235 114.805 114.554 0.027 0.000 2.896 95 T HA 0.100 4.449 4.350 -0.001 0.000 0.263 95 T C -0.660 174.154 174.700 0.190 0.000 1.050 95 T CA 0.444 62.547 62.100 0.004 0.000 1.140 95 T CB -1.492 67.231 68.868 -0.242 0.000 0.877 95 T HN 0.297 nan 8.240 nan 0.000 0.457 96 P HA 0.047 nan 4.420 nan 0.000 0.214 96 P C 1.760 179.153 177.300 0.154 0.000 1.162 96 P CA 0.794 63.978 63.100 0.140 0.000 0.879 96 P CB -0.265 31.495 31.700 0.100 0.000 0.786 97 L N -1.645 119.671 121.223 0.155 0.000 1.990 97 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 97 L C 2.342 179.303 176.870 0.151 0.000 1.072 97 L CA 1.354 56.282 54.840 0.146 0.000 0.755 97 L CB -1.264 40.885 42.059 0.150 0.000 0.889 97 L HN -0.020 nan 8.230 nan 0.000 0.432 98 L N -0.813 120.501 121.223 0.152 0.000 2.012 98 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 98 L C 2.387 179.347 176.870 0.151 0.000 1.073 98 L CA 1.601 56.513 54.840 0.119 0.000 0.748 98 L CB -0.938 41.151 42.059 0.051 0.000 0.891 98 L HN 0.154 nan 8.230 nan 0.000 0.431 99 L N -1.297 120.033 121.223 0.178 0.000 2.131 99 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 99 L C 2.284 179.232 176.870 0.130 0.000 1.092 99 L CA 1.215 56.126 54.840 0.119 0.000 0.759 99 L CB -0.703 41.450 42.059 0.157 0.000 0.903 99 L HN 0.232 nan 8.230 nan 0.000 0.435 100 L N -0.975 120.329 121.223 0.134 0.000 2.083 100 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 100 L C 2.124 179.069 176.870 0.125 0.000 1.083 100 L CA 1.721 56.627 54.840 0.110 0.000 0.752 100 L CB -0.746 41.367 42.059 0.091 0.000 0.899 100 L HN 0.288 nan 8.230 nan 0.000 0.433 101 D N -0.341 120.167 120.400 0.179 0.000 2.123 101 D HA -0.194 4.445 4.640 -0.001 0.000 0.196 101 D C 2.176 178.652 176.300 0.293 0.000 0.992 101 D CA 1.809 55.962 54.000 0.256 0.000 0.833 101 D CB -0.074 40.947 40.800 0.369 0.000 0.954 101 D HN 0.405 nan 8.370 nan 0.000 0.455 102 L N 0.463 121.846 121.223 0.267 0.000 2.362 102 L HA -0.086 4.253 4.340 -0.001 0.000 0.219 102 L C 2.445 179.545 176.870 0.383 0.000 1.134 102 L CA 0.505 55.557 54.840 0.353 0.000 0.807 102 L CB -0.277 41.885 42.059 0.171 0.000 0.927 102 L HN -0.044 nan 8.230 nan 0.000 0.447 103 A N 0.176 123.124 122.820 0.214 0.000 1.850 103 A HA -0.039 4.280 4.320 -0.001 0.000 0.212 103 A C 2.066 179.701 177.584 0.085 0.000 1.208 103 A CA 0.752 52.868 52.037 0.131 0.000 0.609 103 A CB -0.476 18.576 19.000 0.086 0.000 0.860 103 A HN 0.196 nan 8.150 nan 0.000 0.448 104 L N -0.557 120.701 121.223 0.058 0.000 2.042 104 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 104 L C 2.391 179.305 176.870 0.074 0.000 1.076 104 L CA 1.438 56.275 54.840 -0.005 0.000 0.749 104 L CB -1.032 40.929 42.059 -0.164 0.000 0.893 104 L HN 0.419 nan 8.230 nan 0.000 0.432 105 L N -0.313 121.035 121.223 0.208 0.000 2.042 105 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 105 L C 2.343 179.247 176.870 0.057 0.000 1.076 105 L CA 2.081 57.089 54.840 0.281 0.000 0.749 105 L CB -0.785 41.533 42.059 0.432 0.000 0.893 105 L HN 0.223 nan 8.230 nan 0.000 0.432 106 A N -1.824 120.965 122.820 -0.050 0.000 2.169 106 A HA 0.028 4.347 4.320 -0.001 0.000 0.212 106 A C 1.055 178.561 177.584 -0.131 0.000 1.153 106 A CA 0.478 52.345 52.037 -0.284 0.000 0.756 106 A CB -0.268 18.486 19.000 -0.411 0.000 0.813 106 A HN 0.386 nan 8.150 nan 0.000 0.471 107 K N -0.780 119.593 120.400 -0.045 0.000 3.585 107 K HA -0.113 4.206 4.320 -0.001 0.000 0.275 107 K C -0.203 176.378 176.600 -0.032 0.000 1.026 107 K CA 0.750 57.019 56.287 -0.030 0.000 0.800 107 K CB -2.441 30.040 32.500 -0.032 0.000 1.401 107 K HN 0.842 nan 8.250 nan 0.000 0.453 108 V N -1.258 118.645 119.914 -0.019 0.000 2.966 108 V HA 0.622 4.741 4.120 -0.001 0.000 0.317 108 V C 1.135 177.225 176.094 -0.008 0.000 1.070 108 V CA -0.409 61.884 62.300 -0.013 0.000 1.008 108 V CB 1.493 33.316 31.823 0.000 0.000 1.070 108 V HN 0.407 nan 8.190 nan 0.000 0.457 109 D N 2.682 123.078 120.400 -0.008 0.000 2.273 109 D HA -0.056 4.583 4.640 -0.001 0.000 0.247 109 D C 0.889 177.185 176.300 -0.007 0.000 1.313 109 D CA -0.308 53.687 54.000 -0.008 0.000 0.974 109 D CB 0.331 41.126 40.800 -0.009 0.000 1.157 109 D HN 0.722 nan 8.370 nan 0.000 0.533 110 R N -0.157 120.338 120.500 -0.008 0.000 2.356 110 R HA 0.098 4.438 4.340 -0.001 0.000 0.234 110 R C 0.627 176.920 176.300 -0.011 0.000 0.929 110 R CA 0.061 56.157 56.100 -0.007 0.000 1.084 110 R CB -0.863 29.433 30.300 -0.006 0.000 1.105 110 R HN 0.311 nan 8.270 nan 0.000 0.515 111 V N -0.244 119.659 119.914 -0.017 0.000 3.570 111 V HA 0.032 4.151 4.120 -0.001 0.000 0.257 111 V C 1.571 177.637 176.094 -0.047 0.000 1.272 111 V CA 0.990 63.272 62.300 -0.031 0.000 1.079 111 V CB 0.596 32.399 31.823 -0.032 0.000 0.829 111 V HN 0.235 nan 8.190 nan 0.000 0.454 112 T N 1.034 115.569 114.554 -0.032 0.000 2.896 112 T HA 0.053 4.403 4.350 -0.001 0.000 0.263 112 T C 1.853 176.546 174.700 -0.013 0.000 1.050 112 T CA 1.443 63.523 62.100 -0.033 0.000 1.140 112 T CB -0.078 68.790 68.868 0.001 0.000 0.877 112 T HN 0.330 nan 8.240 nan 0.000 0.457 113 I N 1.394 121.966 120.570 0.004 0.000 2.233 113 I HA -0.006 4.163 4.170 -0.001 0.000 0.243 113 I C 2.991 179.117 176.117 0.014 0.000 1.093 113 I CA 1.210 62.524 61.300 0.023 0.000 1.380 113 I CB -0.958 37.057 38.000 0.024 0.000 1.067 113 I HN 0.280 nan 8.210 nan 0.000 0.413 114 G N 0.644 109.442 108.800 -0.003 0.000 2.446 114 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 114 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 114 G C 1.674 176.561 174.900 -0.023 0.000 1.168 114 G CA 1.603 46.699 45.100 -0.008 0.000 0.771 114 G HN 0.283 nan 8.290 nan 0.000 0.551 115 T N 1.298 115.819 114.554 -0.056 0.000 2.684 115 T HA -0.074 4.275 4.350 -0.001 0.000 0.267 115 T C 2.424 177.103 174.700 -0.036 0.000 1.036 115 T CA 1.130 63.172 62.100 -0.097 0.000 1.148 115 T CB -0.234 68.499 68.868 -0.225 0.000 0.863 115 T HN 0.162 nan 8.240 nan 0.000 0.436 116 L N -0.128 121.098 121.223 0.006 0.000 1.976 116 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 116 L C 2.454 179.374 176.870 0.083 0.000 1.071 116 L CA 1.167 56.053 54.840 0.078 0.000 0.746 116 L CB -0.575 41.540 42.059 0.093 0.000 0.890 116 L HN 0.194 nan 8.230 nan 0.000 0.432 117 I N 0.290 120.897 120.570 0.061 0.000 2.163 117 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 117 I C 2.579 178.716 176.117 0.033 0.000 1.085 117 I CA 1.797 63.130 61.300 0.055 0.000 1.347 117 I CB -1.180 36.848 38.000 0.046 0.000 1.044 117 I HN 0.215 nan 8.210 nan 0.000 0.408 118 G N -0.035 108.775 108.800 0.016 0.000 2.514 118 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 118 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 118 G C 1.754 176.661 174.900 0.011 0.000 1.198 118 G CA 1.413 46.514 45.100 0.001 0.000 0.780 118 G HN 0.299 nan 8.290 nan 0.000 0.565 119 V N 1.431 121.358 119.914 0.022 0.000 2.295 119 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 119 V C 2.518 178.669 176.094 0.095 0.000 1.049 119 V CA 2.130 64.459 62.300 0.048 0.000 1.024 119 V CB -0.481 31.387 31.823 0.074 0.000 0.648 119 V HN 0.492 nan 8.190 nan 0.000 0.447 120 D N 0.273 120.744 120.400 0.118 0.000 2.221 120 D HA -0.175 4.465 4.640 -0.001 0.000 0.204 120 D C 2.061 178.394 176.300 0.056 0.000 0.982 120 D CA 1.545 55.624 54.000 0.132 0.000 0.857 120 D CB 0.258 41.160 40.800 0.170 0.000 0.934 120 D HN 0.437 nan 8.370 nan 0.000 0.475 121 A N 0.664 123.496 122.820 0.020 0.000 1.897 121 A HA -0.085 4.234 4.320 -0.001 0.000 0.215 121 A C 2.183 179.750 177.584 -0.027 0.000 1.181 121 A CA 0.705 52.720 52.037 -0.037 0.000 0.620 121 A CB -0.623 18.342 19.000 -0.059 0.000 0.821 121 A HN 0.336 nan 8.150 nan 0.000 0.443 122 L N -0.555 120.673 121.223 0.008 0.000 2.141 122 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 122 L C 2.385 179.270 176.870 0.025 0.000 1.094 122 L CA 2.226 57.077 54.840 0.018 0.000 0.763 122 L CB -0.431 41.673 42.059 0.075 0.000 0.908 122 L HN 0.555 nan 8.230 nan 0.000 0.437 123 M N -1.301 118.334 119.600 0.058 0.000 2.086 123 M HA -0.206 4.274 4.480 -0.001 0.000 0.261 123 M C 1.953 178.253 176.300 -0.001 0.000 1.067 123 M CA 1.848 57.181 55.300 0.056 0.000 1.116 123 M CB -0.101 32.550 32.600 0.085 0.000 1.348 123 M HN 0.213 nan 8.290 nan 0.000 0.407 124 I N 0.193 120.768 120.570 0.009 0.000 2.286 124 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 124 I C 2.443 178.569 176.117 0.014 0.000 1.115 124 I CA 1.048 62.394 61.300 0.076 0.000 1.392 124 I CB -1.531 36.526 38.000 0.094 0.000 1.065 124 I HN 0.229 nan 8.210 nan 0.000 0.418 125 V N 1.323 121.189 119.914 -0.079 0.000 2.307 125 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 125 V C 2.720 178.638 176.094 -0.293 0.000 1.045 125 V CA 2.327 64.521 62.300 -0.177 0.000 1.024 125 V CB -1.324 30.398 31.823 -0.170 0.000 0.651 125 V HN 0.559 nan 8.190 nan 0.000 0.449 126 T N -1.285 113.115 114.554 -0.258 0.000 2.833 126 T HA -0.090 4.260 4.350 -0.001 0.000 0.269 126 T C 1.944 176.490 174.700 -0.257 0.000 1.054 126 T CA 1.412 63.323 62.100 -0.315 0.000 1.135 126 T CB -0.737 67.989 68.868 -0.237 0.000 0.869 126 T HN 0.479 nan 8.240 nan 0.000 0.466 127 G N 1.685 110.372 108.800 -0.187 0.000 2.414 127 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.215 127 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.215 127 G C 1.411 176.075 174.900 -0.393 0.000 1.188 127 G CA 0.866 45.865 45.100 -0.168 0.000 0.783 127 G HN 0.450 nan 8.290 nan 0.000 0.537 128 L N 1.095 121.922 121.223 -0.661 0.000 1.989 128 L HA -0.035 4.305 4.340 -0.001 0.000 0.211 128 L C 2.751 179.259 176.870 -0.602 0.000 1.071 128 L CA 1.535 55.766 54.840 -1.015 0.000 0.749 128 L CB -0.691 40.980 42.059 -0.646 0.000 0.890 128 L HN 0.303 nan 8.230 nan 0.000 0.431 129 I N -0.279 119.930 120.570 -0.602 0.000 2.145 129 I HA -0.313 3.856 4.170 -0.001 0.000 0.244 129 I C 2.495 178.242 176.117 -0.617 0.000 1.075 129 I CA 1.600 62.451 61.300 -0.749 0.000 1.332 129 I CB -1.246 35.944 38.000 -1.350 0.000 1.033 129 I HN 0.478 nan 8.210 nan 0.000 0.410 130 G N 0.255 108.797 108.800 -0.430 0.000 2.422 130 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 130 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 130 G C 1.836 176.907 174.900 0.284 0.000 1.146 130 G CA 0.800 45.947 45.100 0.078 0.000 0.769 130 G HN 0.519 nan 8.290 nan 0.000 0.547 131 A N 0.215 123.194 122.820 0.264 0.000 1.969 131 A HA 0.217 4.537 4.320 -0.001 0.000 0.218 131 A C 2.061 179.679 177.584 0.057 0.000 1.169 131 A CA 0.791 52.999 52.037 0.285 0.000 0.635 131 A CB -0.198 18.936 19.000 0.223 0.000 0.810 131 A HN 0.353 nan 8.150 nan 0.000 0.445 132 L N 0.421 121.602 121.223 -0.070 0.000 2.741 132 L HA 0.155 4.494 4.340 -0.001 0.000 0.237 132 L C -0.080 176.742 176.870 -0.080 0.000 1.178 132 L CA -0.383 54.402 54.840 -0.092 0.000 0.973 132 L CB 0.219 42.181 42.059 -0.162 0.000 1.255 132 L HN 0.094 nan 8.230 nan 0.000 0.498 133 S N 0.369 116.050 115.700 -0.032 0.000 2.513 133 S HA 0.120 4.590 4.470 -0.001 0.000 0.276 133 S C 1.086 175.697 174.600 0.019 0.000 1.254 133 S CA -0.475 57.732 58.200 0.012 0.000 1.053 133 S CB 1.726 64.992 63.200 0.111 0.000 0.958 133 S HN 0.175 nan 8.310 nan 0.000 0.491 134 K N 1.988 122.400 120.400 0.019 0.000 2.444 134 K HA 0.038 4.357 4.320 -0.001 0.000 0.193 134 K C -0.336 176.281 176.600 0.029 0.000 1.024 134 K CA 0.422 56.717 56.287 0.013 0.000 1.077 134 K CB 0.037 32.541 32.500 0.007 0.000 0.833 134 K HN 0.564 nan 8.250 nan 0.000 0.517 135 T N 3.099 117.685 114.554 0.054 0.000 2.758 135 T HA 0.209 4.558 4.350 -0.001 0.000 0.285 135 T C -1.944 172.787 174.700 0.052 0.000 0.981 135 T CA -1.565 60.574 62.100 0.065 0.000 0.965 135 T CB 1.846 70.773 68.868 0.098 0.000 0.927 135 T HN 0.030 nan 8.240 nan 0.000 0.448 136 P HA -0.041 nan 4.420 nan 0.000 0.226 136 P C 1.393 178.728 177.300 0.058 0.000 1.153 136 P CA 0.339 63.437 63.100 -0.005 0.000 0.777 136 P CB 0.316 32.053 31.700 0.061 0.000 0.794 137 L N -0.237 121.057 121.223 0.119 0.000 2.162 137 L HA 0.151 4.491 4.340 -0.001 0.000 0.205 137 L C 2.477 179.447 176.870 0.166 0.000 1.086 137 L CA 1.521 56.462 54.840 0.169 0.000 0.778 137 L CB -1.231 40.901 42.059 0.121 0.000 0.928 137 L HN -0.125 nan 8.230 nan 0.000 0.446 138 A N 0.022 122.939 122.820 0.162 0.000 1.855 138 A HA -0.185 4.135 4.320 -0.001 0.000 0.215 138 A C 2.352 180.178 177.584 0.403 0.000 1.191 138 A CA 1.628 53.824 52.037 0.264 0.000 0.613 138 A CB -0.571 18.652 19.000 0.372 0.000 0.829 138 A HN 0.464 nan 8.150 nan 0.000 0.442 139 R N -1.521 119.136 120.500 0.262 0.000 2.119 139 R HA -0.236 4.103 4.340 -0.001 0.000 0.246 139 R C 2.010 178.527 176.300 0.361 0.000 1.146 139 R CA 2.219 58.483 56.100 0.274 0.000 0.962 139 R CB -0.634 29.623 30.300 -0.071 0.000 0.863 139 R HN 0.765 nan 8.270 nan 0.000 0.442 140 Y N -0.325 120.224 120.300 0.415 0.000 2.365 140 Y HA -0.068 4.482 4.550 -0.001 0.000 0.293 140 Y C 2.688 178.811 175.900 0.371 0.000 1.119 140 Y CA 0.690 59.029 58.100 0.398 0.000 1.203 140 Y CB 0.033 38.639 38.460 0.244 0.000 1.026 140 Y HN 0.036 nan 8.280 nan 0.000 0.549 141 T N -0.587 114.174 114.554 0.346 0.000 2.701 141 T HA -0.213 4.137 4.350 -0.001 0.000 0.263 141 T C 1.340 176.124 174.700 0.140 0.000 1.040 141 T CA 1.674 63.856 62.100 0.137 0.000 1.147 141 T CB -0.577 68.222 68.868 -0.115 0.000 0.865 141 T HN 0.440 nan 8.240 nan 0.000 0.426 142 W N 0.004 121.442 121.300 0.229 0.000 2.363 142 W HA -0.034 4.626 4.660 -0.001 0.000 0.296 142 W C 2.220 178.792 176.519 0.088 0.000 1.212 142 W CA 0.087 57.502 57.345 0.117 0.000 1.260 142 W CB -0.494 28.967 29.460 0.000 0.000 1.131 142 W HN 0.357 nan 8.180 nan 0.000 0.530 143 W N 0.593 121.986 121.300 0.154 0.000 2.332 143 W HA -0.255 4.404 4.660 -0.001 0.000 0.321 143 W C 2.309 178.885 176.519 0.094 0.000 1.219 143 W CA 2.084 59.392 57.345 -0.061 0.000 1.277 143 W CB -1.002 28.512 29.460 0.090 0.000 1.161 143 W HN -0.170 nan 8.180 nan 0.000 0.476 144 L N -0.237 121.112 121.223 0.210 0.000 2.079 144 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 144 L C 2.638 179.492 176.870 -0.027 0.000 1.081 144 L CA 1.865 56.681 54.840 -0.041 0.000 0.752 144 L CB -0.783 41.404 42.059 0.212 0.000 0.896 144 L HN 0.164 nan 8.230 nan 0.000 0.433 145 F N -0.813 119.103 119.950 -0.056 0.000 2.095 145 F HA -0.322 4.204 4.527 -0.001 0.000 0.298 145 F C 2.807 178.592 175.800 -0.026 0.000 1.104 145 F CA 1.660 59.643 58.000 -0.028 0.000 1.232 145 F CB -0.022 38.984 39.000 0.010 0.000 0.987 145 F HN 0.104 nan 8.300 nan 0.000 0.475 146 S N -1.020 114.833 115.700 0.256 0.000 2.406 146 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 146 S C 1.880 176.467 174.600 -0.022 0.000 1.020 146 S CA 1.719 59.970 58.200 0.086 0.000 0.965 146 S CB -0.500 62.643 63.200 -0.095 0.000 0.798 146 S HN 0.449 nan 8.310 nan 0.000 0.488 147 T N 2.712 117.129 114.554 -0.229 0.000 2.867 147 T HA 0.036 4.385 4.350 -0.001 0.000 0.268 147 T C 1.632 176.333 174.700 0.002 0.000 1.057 147 T CA 1.039 63.001 62.100 -0.231 0.000 1.136 147 T CB -0.161 68.298 68.868 -0.683 0.000 0.874 147 T HN 0.326 nan 8.240 nan 0.000 0.466 148 I N 1.698 122.276 120.570 0.014 0.000 2.202 148 I HA -0.050 4.119 4.170 -0.001 0.000 0.242 148 I C 2.946 179.219 176.117 0.260 0.000 1.091 148 I CA 1.020 62.368 61.300 0.081 0.000 1.368 148 I CB -1.705 36.325 38.000 0.050 0.000 1.058 148 I HN 0.166 nan 8.210 nan 0.000 0.410 149 A N 0.536 123.526 122.820 0.283 0.000 1.978 149 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 149 A C 2.216 180.031 177.584 0.385 0.000 1.170 149 A CA 1.414 53.654 52.037 0.339 0.000 0.636 149 A CB -1.042 18.113 19.000 0.260 0.000 0.810 149 A HN 0.394 nan 8.150 nan 0.000 0.448 150 F N -0.144 119.882 119.950 0.126 0.000 2.407 150 F HA 0.007 4.534 4.527 -0.001 0.000 0.299 150 F C 1.639 177.502 175.800 0.105 0.000 1.097 150 F CA 0.832 58.897 58.000 0.107 0.000 1.422 150 F CB -0.247 38.775 39.000 0.036 0.000 1.067 150 F HN 0.224 nan 8.300 nan 0.000 0.539 151 L N -0.727 120.517 121.223 0.036 0.000 2.072 151 L HA -0.050 4.290 4.340 -0.001 0.000 0.205 151 L C 2.043 178.830 176.870 -0.139 0.000 1.079 151 L CA 1.818 56.562 54.840 -0.160 0.000 0.752 151 L CB -1.188 40.747 42.059 -0.207 0.000 0.906 151 L HN 0.034 nan 8.230 nan 0.000 0.436 152 F N -0.968 118.975 119.950 -0.011 0.000 2.102 152 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 152 F C 2.414 178.328 175.800 0.190 0.000 1.105 152 F CA 1.891 59.920 58.000 0.049 0.000 1.239 152 F CB -0.950 38.178 39.000 0.214 0.000 0.991 152 F HN -0.123 nan 8.300 nan 0.000 0.474 153 V N 0.681 120.826 119.914 0.384 0.000 2.220 153 V HA -0.351 3.768 4.120 -0.001 0.000 0.250 153 V C 2.370 178.537 176.094 0.122 0.000 1.056 153 V CA 2.118 64.594 62.300 0.294 0.000 1.016 153 V CB -0.901 31.102 31.823 0.300 0.000 0.639 153 V HN 0.320 nan 8.190 nan 0.000 0.446 154 L N -1.571 119.600 121.223 -0.087 0.000 2.191 154 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 154 L C 2.394 179.187 176.870 -0.129 0.000 1.103 154 L CA 1.778 56.503 54.840 -0.193 0.000 0.769 154 L CB -0.730 41.093 42.059 -0.394 0.000 0.908 154 L HN 0.458 nan 8.230 nan 0.000 0.438 155 Y N 0.505 120.658 120.300 -0.245 0.000 2.036 155 Y HA -0.343 4.207 4.550 -0.001 0.000 0.273 155 Y C 2.459 178.195 175.900 -0.273 0.000 1.135 155 Y CA 1.779 59.669 58.100 -0.350 0.000 1.106 155 Y CB -0.671 37.425 38.460 -0.606 0.000 0.976 155 Y HN 0.000 nan 8.280 nan 0.000 0.483 156 Y N -0.286 120.104 120.300 0.150 0.000 2.465 156 Y HA -0.175 4.375 4.550 -0.001 0.000 0.289 156 Y C 2.121 178.010 175.900 -0.017 0.000 1.150 156 Y CA 1.062 59.197 58.100 0.060 0.000 1.293 156 Y CB -0.689 37.892 38.460 0.202 0.000 0.977 156 Y HN 0.293 nan 8.280 nan 0.000 0.556 157 L N -0.570 120.694 121.223 0.070 0.000 2.102 157 L HA -0.034 4.305 4.340 -0.001 0.000 0.202 157 L C 1.750 178.617 176.870 -0.005 0.000 1.076 157 L CA 1.563 56.425 54.840 0.037 0.000 0.761 157 L CB -0.390 41.640 42.059 -0.049 0.000 0.921 157 L HN 0.156 nan 8.230 nan 0.000 0.444 158 L N -1.257 119.900 121.223 -0.111 0.000 2.492 158 L HA 0.017 4.356 4.340 -0.001 0.000 0.223 158 L C 1.819 178.596 176.870 -0.155 0.000 1.132 158 L CA 0.905 55.672 54.840 -0.121 0.000 0.850 158 L CB -0.913 41.046 42.059 -0.166 0.000 0.966 158 L HN 0.478 nan 8.230 nan 0.000 0.454 159 T N -5.475 108.941 114.554 -0.230 0.000 3.556 159 T HA 0.096 4.445 4.350 -0.001 0.000 0.204 159 T C 1.850 176.493 174.700 -0.096 0.000 0.896 159 T CA 0.538 62.491 62.100 -0.245 0.000 1.380 159 T CB -0.302 68.247 68.868 -0.532 0.000 1.584 159 T HN -0.024 nan 8.240 nan 0.000 0.411 160 S N 2.260 117.938 115.700 -0.037 0.000 2.389 160 S HA -0.062 4.408 4.470 -0.001 0.000 0.229 160 S C 1.975 176.592 174.600 0.029 0.000 1.048 160 S CA 1.491 59.721 58.200 0.049 0.000 1.117 160 S CB -0.857 62.442 63.200 0.164 0.000 1.020 160 S HN 0.347 nan 8.310 nan 0.000 0.430 161 L N 1.311 122.580 121.223 0.077 0.000 2.549 161 L HA 0.071 4.410 4.340 -0.001 0.000 0.229 161 L C 2.249 179.129 176.870 0.017 0.000 1.158 161 L CA 1.177 56.068 54.840 0.085 0.000 0.842 161 L CB -1.137 41.087 42.059 0.275 0.000 0.952 161 L HN 0.325 nan 8.230 nan 0.000 0.452 162 R N -0.465 120.061 120.500 0.043 0.000 2.254 162 R HA -0.043 4.296 4.340 -0.001 0.000 0.195 162 R C 2.329 178.591 176.300 -0.062 0.000 0.957 162 R CA 0.966 57.090 56.100 0.041 0.000 1.024 162 R CB 0.448 30.777 30.300 0.049 0.000 0.952 162 R HN 0.426 nan 8.270 nan 0.000 0.484 163 S N -0.189 115.469 115.700 -0.071 0.000 2.356 163 S HA 0.040 4.509 4.470 -0.001 0.000 0.219 163 S C 2.022 176.561 174.600 -0.102 0.000 1.036 163 S CA 0.600 58.758 58.200 -0.071 0.000 0.965 163 S CB -0.058 63.114 63.200 -0.046 0.000 0.864 163 S HN 0.276 nan 8.310 nan 0.000 0.471 164 A N 1.133 123.880 122.820 -0.122 0.000 2.209 164 A HA 0.621 4.940 4.320 -0.001 0.000 0.212 164 A C 2.177 179.628 177.584 -0.222 0.000 1.158 164 A CA 1.010 52.966 52.037 -0.135 0.000 0.742 164 A CB -0.954 17.982 19.000 -0.106 0.000 0.790 164 A HN 0.794 nan 8.150 nan 0.000 0.472 165 A N -0.283 122.328 122.820 -0.349 0.000 1.903 165 A HA 0.354 4.674 4.320 -0.001 0.000 0.213 165 A C 2.330 179.750 177.584 -0.273 0.000 1.185 165 A CA 1.405 53.116 52.037 -0.544 0.000 0.628 165 A CB -0.646 17.679 19.000 -1.125 0.000 0.830 165 A HN 0.890 nan 8.150 nan 0.000 0.446 166 A N -0.274 122.444 122.820 -0.170 0.000 2.072 166 A HA 0.042 4.362 4.320 -0.001 0.000 0.216 166 A C 1.977 179.518 177.584 -0.072 0.000 1.156 166 A CA 1.121 53.106 52.037 -0.088 0.000 0.701 166 A CB -0.264 18.703 19.000 -0.054 0.000 0.816 166 A HN 0.456 nan 8.150 nan 0.000 0.458 167 K N 0.200 120.552 120.400 -0.081 0.000 2.103 167 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 167 K C 1.156 177.726 176.600 -0.051 0.000 1.048 167 K CA 0.829 57.082 56.287 -0.058 0.000 0.930 167 K CB -0.131 32.334 32.500 -0.057 0.000 0.716 167 K HN 0.459 nan 8.250 nan 0.000 0.444 168 R N 0.774 121.236 120.500 -0.064 0.000 3.141 168 R HA 0.041 4.380 4.340 -0.001 0.000 0.244 168 R C 1.012 177.291 176.300 -0.034 0.000 1.161 168 R CA -0.219 55.854 56.100 -0.046 0.000 1.091 168 R CB -0.116 30.153 30.300 -0.052 0.000 0.957 168 R HN 0.007 nan 8.270 nan 0.000 0.512 169 S N 0.094 115.781 115.700 -0.023 0.000 2.592 169 S HA -0.072 4.397 4.470 -0.001 0.000 0.256 169 S C 1.233 175.823 174.600 -0.017 0.000 1.369 169 S CA -0.135 58.056 58.200 -0.015 0.000 0.984 169 S CB 0.458 63.653 63.200 -0.008 0.000 0.919 169 S HN 0.589 nan 8.310 nan 0.000 0.576 170 E N 1.356 121.549 120.200 -0.011 0.000 2.140 170 E HA -0.049 4.301 4.350 -0.001 0.000 0.191 170 E C 1.740 178.339 176.600 -0.002 0.000 0.973 170 E CA 0.753 57.148 56.400 -0.007 0.000 0.829 170 E CB -0.780 28.916 29.700 -0.006 0.000 0.781 170 E HN 0.764 nan 8.360 nan 0.000 0.466 171 E N 2.031 122.228 120.200 -0.004 0.000 2.153 171 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 171 E C 1.984 178.582 176.600 -0.004 0.000 0.988 171 E CA 1.108 57.505 56.400 -0.005 0.000 0.811 171 E CB -0.155 29.540 29.700 -0.008 0.000 0.746 171 E HN 0.124 nan 8.360 nan 0.000 0.466 172 V N 1.119 121.032 119.914 -0.001 0.000 2.302 172 V HA -0.198 3.922 4.120 -0.001 0.000 0.243 172 V C 2.500 178.617 176.094 0.039 0.000 1.036 172 V CA 2.072 64.377 62.300 0.008 0.000 1.020 172 V CB -0.780 31.044 31.823 0.003 0.000 0.657 172 V HN 0.381 nan 8.190 nan 0.000 0.453 173 R N 0.897 121.408 120.500 0.018 0.000 2.127 173 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 173 R C 2.334 178.702 176.300 0.113 0.000 1.134 173 R CA 1.929 58.056 56.100 0.044 0.000 0.975 173 R CB -0.993 29.302 30.300 -0.008 0.000 0.865 173 R HN 0.388 nan 8.270 nan 0.000 0.447 174 S N -0.260 115.474 115.700 0.058 0.000 2.356 174 S HA -0.131 4.338 4.470 -0.001 0.000 0.223 174 S C 1.723 176.345 174.600 0.037 0.000 1.032 174 S CA 1.748 59.973 58.200 0.041 0.000 1.005 174 S CB -0.466 62.741 63.200 0.013 0.000 0.867 174 S HN 0.575 nan 8.310 nan 0.000 0.449 175 T N 1.452 116.023 114.554 0.029 0.000 2.777 175 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 175 T C 1.298 176.002 174.700 0.006 0.000 1.040 175 T CA 1.354 63.445 62.100 -0.015 0.000 1.141 175 T CB -0.529 68.311 68.868 -0.047 0.000 0.868 175 T HN 0.489 nan 8.240 nan 0.000 0.444 176 F N 2.623 122.537 119.950 -0.061 0.000 2.025 176 F HA -0.186 4.340 4.527 -0.001 0.000 0.297 176 F C 2.013 177.788 175.800 -0.042 0.000 1.132 176 F CA 1.649 59.625 58.000 -0.040 0.000 1.191 176 F CB -0.708 38.282 39.000 -0.018 0.000 0.963 176 F HN 0.159 nan 8.300 nan 0.000 0.481 177 N N -1.172 117.593 118.700 0.107 0.000 2.513 177 N HA -0.159 4.581 4.740 -0.001 0.000 0.187 177 N C 1.282 176.744 175.510 -0.080 0.000 1.056 177 N CA 1.234 54.282 53.050 -0.005 0.000 0.907 177 N CB -0.128 38.402 38.487 0.073 0.000 0.954 177 N HN 0.362 nan 8.380 nan 0.000 0.445 178 T N 0.300 114.801 114.554 -0.090 0.000 3.035 178 T HA 0.114 4.464 4.350 -0.001 0.000 0.259 178 T C 1.828 176.449 174.700 -0.132 0.000 1.078 178 T CA 0.442 62.486 62.100 -0.092 0.000 1.132 178 T CB 0.238 69.055 68.868 -0.084 0.000 0.900 178 T HN 0.142 nan 8.240 nan 0.000 0.480 179 L N 0.323 121.420 121.223 -0.211 0.000 2.298 179 L HA 0.087 4.426 4.340 -0.001 0.000 0.209 179 L C 2.767 179.547 176.870 -0.150 0.000 1.084 179 L CA 0.706 55.421 54.840 -0.209 0.000 0.816 179 L CB -0.662 41.164 42.059 -0.388 0.000 0.967 179 L HN 0.167 nan 8.230 nan 0.000 0.460 180 T N 0.352 114.703 114.554 -0.339 0.000 2.674 180 T HA -0.155 4.194 4.350 -0.001 0.000 0.265 180 T C 2.044 176.620 174.700 -0.207 0.000 1.039 180 T CA 1.552 63.422 62.100 -0.382 0.000 1.150 180 T CB -0.158 68.395 68.868 -0.525 0.000 0.864 180 T HN 0.401 nan 8.240 nan 0.000 0.427 181 A N 1.065 123.804 122.820 -0.136 0.000 1.972 181 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 181 A C 2.215 179.784 177.584 -0.024 0.000 1.169 181 A CA 1.169 53.165 52.037 -0.068 0.000 0.635 181 A CB -0.747 18.227 19.000 -0.044 0.000 0.810 181 A HN 0.409 nan 8.150 nan 0.000 0.446 182 L N -0.255 120.964 121.223 -0.007 0.000 2.046 182 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 182 L C 2.361 179.304 176.870 0.121 0.000 1.077 182 L CA 1.794 56.686 54.840 0.087 0.000 0.747 182 L CB -0.434 41.705 42.059 0.134 0.000 0.896 182 L HN 0.153 nan 8.230 nan 0.000 0.432 183 V N -0.234 119.669 119.914 -0.019 0.000 2.323 183 V HA -0.192 3.928 4.120 -0.001 0.000 0.244 183 V C 2.711 178.693 176.094 -0.186 0.000 1.041 183 V CA 1.510 63.619 62.300 -0.319 0.000 1.025 183 V CB -1.113 30.272 31.823 -0.731 0.000 0.656 183 V HN 0.564 nan 8.190 nan 0.000 0.451 184 A N -0.861 121.882 122.820 -0.129 0.000 2.067 184 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 184 A C 2.352 180.001 177.584 0.108 0.000 1.158 184 A CA 1.881 53.904 52.037 -0.023 0.000 0.661 184 A CB -0.428 18.521 19.000 -0.085 0.000 0.801 184 A HN 0.354 nan 8.150 nan 0.000 0.452 185 V N -1.356 118.626 119.914 0.114 0.000 2.725 185 V HA 0.001 4.120 4.120 -0.001 0.000 0.247 185 V C 2.109 178.333 176.094 0.216 0.000 1.058 185 V CA 1.394 63.778 62.300 0.139 0.000 1.080 185 V CB -0.055 31.823 31.823 0.092 0.000 0.713 185 V HN 0.410 nan 8.190 nan 0.000 0.465 186 L N -1.268 120.136 121.223 0.301 0.000 2.102 186 L HA 0.113 4.452 4.340 -0.001 0.000 0.202 186 L C 2.077 179.299 176.870 0.588 0.000 1.076 186 L CA 1.784 56.860 54.840 0.393 0.000 0.761 186 L CB -0.923 41.404 42.059 0.447 0.000 0.921 186 L HN 0.420 nan 8.230 nan 0.000 0.444 187 W N -0.114 121.353 121.300 0.278 0.000 2.374 187 W HA -0.123 4.536 4.660 -0.002 0.000 0.288 187 W C 2.465 179.184 176.519 0.334 0.000 1.218 187 W CA 1.409 58.898 57.345 0.240 0.000 1.245 187 W CB -1.640 27.966 29.460 0.243 0.000 1.126 187 W HN 0.061 nan 8.180 nan 0.000 0.545 188 T N -0.320 114.645 114.554 0.685 0.000 3.072 188 T HA 0.022 4.372 4.350 -0.001 0.000 0.266 188 T C 1.930 176.854 174.700 0.374 0.000 1.127 188 T CA 1.160 63.622 62.100 0.603 0.000 1.107 188 T CB -0.333 68.791 68.868 0.428 0.000 0.910 188 T HN 0.161 nan 8.240 nan 0.000 0.513 189 A N 0.277 123.287 122.820 0.317 0.000 1.970 189 A HA 0.057 4.377 4.320 -0.001 0.000 0.216 189 A C 1.812 179.452 177.584 0.092 0.000 1.170 189 A CA 0.796 52.917 52.037 0.140 0.000 0.645 189 A CB -0.654 18.351 19.000 0.008 0.000 0.816 189 A HN 0.486 nan 8.150 nan 0.000 0.447 190 Y N 0.805 121.132 120.300 0.045 0.000 2.114 190 Y HA -0.119 4.431 4.550 -0.001 0.000 0.284 190 Y C 0.062 176.119 175.900 0.263 0.000 1.143 190 Y CA 1.789 59.963 58.100 0.124 0.000 1.135 190 Y CB -1.767 36.639 38.460 -0.090 0.000 0.980 190 Y HN 0.299 nan 8.280 nan 0.000 0.499 191 P HA -0.207 nan 4.420 nan 0.000 0.215 191 P C 1.497 179.215 177.300 0.696 0.000 1.157 191 P CA 2.020 65.420 63.100 0.500 0.000 0.874 191 P CB -0.117 31.749 31.700 0.277 0.000 0.790 192 I N -1.031 119.810 120.570 0.453 0.000 2.202 192 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 192 I C 2.601 178.857 176.117 0.232 0.000 1.091 192 I CA 0.836 62.333 61.300 0.327 0.000 1.368 192 I CB -0.843 37.286 38.000 0.216 0.000 1.058 192 I HN -0.111 nan 8.210 nan 0.000 0.410 193 L N 0.216 121.535 121.223 0.160 0.000 2.079 193 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 193 L C 2.180 179.146 176.870 0.160 0.000 1.081 193 L CA 1.735 56.582 54.840 0.011 0.000 0.752 193 L CB -0.741 41.142 42.059 -0.294 0.000 0.896 193 L HN 0.301 nan 8.230 nan 0.000 0.433 194 W N 0.355 121.789 121.300 0.223 0.000 2.309 194 W HA -0.271 4.388 4.660 -0.001 0.000 0.326 194 W C 2.599 179.229 176.519 0.185 0.000 1.222 194 W CA 2.625 60.176 57.345 0.344 0.000 1.237 194 W CB -0.511 29.265 29.460 0.527 0.000 1.180 194 W HN 0.182 nan 8.180 nan 0.000 0.456 195 I N 1.034 121.901 120.570 0.496 0.000 2.502 195 I HA -0.266 3.904 4.170 -0.001 0.000 0.258 195 I C 1.774 177.903 176.117 0.021 0.000 1.172 195 I CA 1.882 63.261 61.300 0.132 0.000 1.430 195 I CB -0.277 37.497 38.000 -0.377 0.000 1.086 195 I HN 0.085 nan 8.210 nan 0.000 0.440 196 V N -2.018 117.914 119.914 0.029 0.000 3.354 196 V HA 0.372 4.491 4.120 -0.001 0.000 0.258 196 V C 1.341 177.419 176.094 -0.026 0.000 1.159 196 V CA 0.487 62.782 62.300 -0.008 0.000 1.125 196 V CB -1.083 30.736 31.823 -0.007 0.000 0.774 196 V HN 0.273 nan 8.190 nan 0.000 0.464 197 G N 1.101 109.875 108.800 -0.042 0.000 2.574 197 G HA2 0.312 4.271 3.960 -0.001 0.000 0.248 197 G HA3 0.312 4.271 3.960 -0.001 0.000 0.248 197 G C 0.985 175.829 174.900 -0.094 0.000 1.422 197 G CA 0.535 45.600 45.100 -0.058 0.000 1.051 197 G HN 0.488 nan 8.290 nan 0.000 0.560 198 T N -2.312 112.194 114.554 -0.079 0.000 3.155 198 T HA 0.031 4.381 4.350 -0.001 0.000 0.264 198 T C 1.353 175.933 174.700 -0.201 0.000 1.160 198 T CA 1.568 63.615 62.100 -0.087 0.000 1.075 198 T CB -0.009 68.847 68.868 -0.019 0.000 0.921 198 T HN 0.422 nan 8.240 nan 0.000 0.533 199 E N 0.363 120.317 120.200 -0.409 0.000 2.415 199 E HA 0.375 4.724 4.350 -0.001 0.000 0.197 199 E C 1.466 177.661 176.600 -0.674 0.000 1.007 199 E CA 0.390 56.308 56.400 -0.803 0.000 0.890 199 E CB 0.382 28.919 29.700 -1.939 0.000 0.891 199 E HN 0.640 nan 8.360 nan 0.000 0.496 200 G N -0.299 108.311 108.800 -0.317 0.000 3.377 200 G HA2 0.428 4.387 3.960 -0.001 0.000 0.182 200 G HA3 0.428 4.387 3.960 -0.001 0.000 0.182 200 G C 1.033 176.003 174.900 0.118 0.000 1.166 200 G CA -0.032 45.102 45.100 0.057 0.000 0.771 200 G HN 0.113 nan 8.290 nan 0.000 0.701 201 A N -0.861 122.026 122.820 0.111 0.000 1.915 201 A HA 0.255 4.575 4.320 -0.001 0.000 0.220 201 A C 2.191 179.789 177.584 0.023 0.000 1.198 201 A CA 2.799 54.864 52.037 0.048 0.000 0.647 201 A CB -1.187 17.806 19.000 -0.012 0.000 0.825 201 A HN 2.564 nan 8.150 nan 0.000 0.456 202 G N -2.407 106.392 108.800 -0.003 0.000 2.165 202 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.226 202 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.226 202 G C 0.905 175.800 174.900 -0.007 0.000 1.035 202 G CA 0.813 45.907 45.100 -0.010 0.000 0.744 202 G HN 1.739 nan 8.290 nan 0.000 0.501 203 V N -2.985 116.922 119.914 -0.012 0.000 2.719 203 V HA 0.379 4.499 4.120 -0.001 0.000 0.252 203 V C 1.203 177.289 176.094 -0.014 0.000 1.065 203 V CA 1.238 63.531 62.300 -0.012 0.000 1.086 203 V CB 0.119 31.933 31.823 -0.016 0.000 0.700 203 V HN 0.630 nan 8.190 nan 0.000 0.467 204 V N 1.908 121.810 119.914 -0.020 0.000 2.370 204 V HA 0.787 4.907 4.120 -0.001 0.000 0.283 204 V C 1.025 177.115 176.094 -0.007 0.000 1.023 204 V CA -0.046 62.241 62.300 -0.023 0.000 0.857 204 V CB 0.492 32.286 31.823 -0.048 0.000 0.985 204 V HN 0.459 nan 8.190 nan 0.000 0.443 205 G N 2.278 111.084 108.800 0.010 0.000 2.667 205 G HA2 0.301 4.261 3.960 -0.001 0.000 0.250 205 G HA3 0.301 4.261 3.960 -0.001 0.000 0.250 205 G C 0.937 175.869 174.900 0.053 0.000 1.212 205 G CA -0.472 44.647 45.100 0.032 0.000 0.874 205 G HN 0.729 nan 8.290 nan 0.000 0.561 206 L N 0.795 122.066 121.223 0.079 0.000 2.013 206 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 206 L C 2.904 179.860 176.870 0.143 0.000 1.073 206 L CA 2.088 56.997 54.840 0.116 0.000 0.753 206 L CB -0.660 41.484 42.059 0.141 0.000 0.890 206 L HN 0.733 nan 8.230 nan 0.000 0.432 207 G N 0.153 109.053 108.800 0.167 0.000 2.480 207 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.216 207 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.216 207 G C 1.491 176.555 174.900 0.274 0.000 1.200 207 G CA 1.115 46.388 45.100 0.289 0.000 0.782 207 G HN 0.408 nan 8.290 nan 0.000 0.554 208 I N 0.454 121.093 120.570 0.115 0.000 2.315 208 I HA -0.111 4.058 4.170 -0.001 0.000 0.248 208 I C 2.641 178.698 176.117 -0.099 0.000 1.117 208 I CA 1.262 62.545 61.300 -0.027 0.000 1.404 208 I CB -0.262 37.716 38.000 -0.037 0.000 1.071 208 I HN 0.344 nan 8.210 nan 0.000 0.419 209 E N 0.957 121.136 120.200 -0.035 0.000 2.023 209 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 209 E C 2.071 178.661 176.600 -0.016 0.000 1.003 209 E CA 2.215 58.574 56.400 -0.070 0.000 0.809 209 E CB 0.026 29.747 29.700 0.035 0.000 0.755 209 E HN 0.357 nan 8.360 nan 0.000 0.449 210 T N 1.971 116.591 114.554 0.110 0.000 2.759 210 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 210 T C 1.865 176.597 174.700 0.053 0.000 1.042 210 T CA 1.183 63.384 62.100 0.169 0.000 1.140 210 T CB -0.296 68.701 68.868 0.214 0.000 0.864 210 T HN 0.201 nan 8.240 nan 0.000 0.455 211 L N 0.483 121.558 121.223 -0.246 0.000 2.012 211 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 211 L C 2.777 179.421 176.870 -0.377 0.000 1.073 211 L CA 1.650 56.063 54.840 -0.712 0.000 0.748 211 L CB -0.593 40.847 42.059 -1.031 0.000 0.891 211 L HN 0.297 nan 8.230 nan 0.000 0.431 212 A N -0.277 122.359 122.820 -0.306 0.000 1.858 212 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 212 A C 1.931 179.368 177.584 -0.245 0.000 1.190 212 A CA 1.767 53.614 52.037 -0.316 0.000 0.617 212 A CB -1.063 17.685 19.000 -0.421 0.000 0.827 212 A HN 0.439 nan 8.150 nan 0.000 0.443 213 F N -0.680 119.212 119.950 -0.098 0.000 2.202 213 F HA -0.184 4.343 4.527 -0.001 0.000 0.301 213 F C 2.454 178.307 175.800 0.089 0.000 1.082 213 F CA 1.416 59.405 58.000 -0.018 0.000 1.313 213 F CB -0.433 38.619 39.000 0.087 0.000 1.024 213 F HN 0.210 nan 8.300 nan 0.000 0.495 214 M N 0.036 119.778 119.600 0.237 0.000 2.066 214 M HA -0.163 4.316 4.480 -0.001 0.000 0.259 214 M C 2.269 178.594 176.300 0.041 0.000 1.074 214 M CA 1.777 57.173 55.300 0.161 0.000 1.114 214 M CB -0.806 31.839 32.600 0.076 0.000 1.306 214 M HN 0.009 nan 8.290 nan 0.000 0.411 215 V N 1.295 121.182 119.914 -0.045 0.000 2.332 215 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 215 V C 2.682 178.775 176.094 -0.003 0.000 1.055 215 V CA 1.738 64.005 62.300 -0.056 0.000 1.038 215 V CB -0.909 30.843 31.823 -0.120 0.000 0.651 215 V HN 0.498 nan 8.190 nan 0.000 0.450 216 L N -0.317 120.896 121.223 -0.017 0.000 1.994 216 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 216 L C 2.512 179.475 176.870 0.155 0.000 1.071 216 L CA 1.869 56.709 54.840 0.000 0.000 0.745 216 L CB -0.780 41.133 42.059 -0.244 0.000 0.892 216 L HN 0.358 nan 8.230 nan 0.000 0.431 217 D N -0.518 120.028 120.400 0.243 0.000 2.084 217 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 217 D C 2.167 178.587 176.300 0.201 0.000 0.990 217 D CA 1.423 55.609 54.000 0.310 0.000 0.826 217 D CB -0.420 40.648 40.800 0.446 0.000 0.971 217 D HN 0.154 nan 8.370 nan 0.000 0.453 218 V N 1.069 121.055 119.914 0.120 0.000 2.568 218 V HA -0.241 3.878 4.120 -0.001 0.000 0.253 218 V C 2.040 178.215 176.094 0.135 0.000 1.072 218 V CA 2.233 64.579 62.300 0.077 0.000 1.084 218 V CB -0.447 31.377 31.823 0.002 0.000 0.676 218 V HN 0.204 nan 8.190 nan 0.000 0.469 219 T N 0.282 114.924 114.554 0.147 0.000 2.809 219 T HA 0.065 4.415 4.350 -0.001 0.000 0.260 219 T C 1.717 176.579 174.700 0.270 0.000 1.039 219 T CA 1.202 63.411 62.100 0.182 0.000 1.141 219 T CB -0.372 68.585 68.868 0.148 0.000 0.869 219 T HN 0.606 nan 8.240 nan 0.000 0.437 220 A N 0.187 123.166 122.820 0.265 0.000 2.261 220 A HA 0.267 4.587 4.320 -0.001 0.000 0.208 220 A C 1.742 179.439 177.584 0.188 0.000 1.223 220 A CA 0.819 53.019 52.037 0.273 0.000 0.833 220 A CB -0.193 18.960 19.000 0.254 0.000 0.830 220 A HN 0.254 nan 8.150 nan 0.000 0.483 221 K N -1.922 118.634 120.400 0.259 0.000 2.847 221 K HA 0.340 4.660 4.320 -0.001 0.000 0.251 221 K C 1.568 178.399 176.600 0.386 0.000 1.299 221 K CA 0.713 57.155 56.287 0.259 0.000 0.926 221 K CB -0.285 32.328 32.500 0.188 0.000 1.824 221 K HN -0.059 nan 8.250 nan 0.000 0.388 222 V N 1.078 121.169 119.914 0.295 0.000 2.295 222 V HA -0.139 3.980 4.120 -0.001 0.000 0.246 222 V C 2.167 178.560 176.094 0.498 0.000 1.049 222 V CA 2.359 64.869 62.300 0.350 0.000 1.024 222 V CB -0.980 30.924 31.823 0.136 0.000 0.648 222 V HN 0.663 nan 8.190 nan 0.000 0.447 223 G N -1.128 107.896 108.800 0.374 0.000 2.450 223 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.220 223 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.220 223 G C 1.546 176.667 174.900 0.368 0.000 1.130 223 G CA 0.953 46.262 45.100 0.348 0.000 0.760 223 G HN 0.472 nan 8.290 nan 0.000 0.557 224 F N 2.085 122.178 119.950 0.237 0.000 2.113 224 F HA 0.080 4.606 4.527 -0.001 0.000 0.297 224 F C 2.631 178.514 175.800 0.138 0.000 1.103 224 F CA 1.575 59.683 58.000 0.179 0.000 1.248 224 F CB -0.399 38.717 39.000 0.193 0.000 0.999 224 F HN 0.120 nan 8.300 nan 0.000 0.475 225 G N -0.990 108.037 108.800 0.379 0.000 2.432 225 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.219 225 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.219 225 G C 1.363 176.128 174.900 -0.225 0.000 1.135 225 G CA 0.312 45.365 45.100 -0.079 0.000 0.767 225 G HN 0.343 nan 8.290 nan 0.000 0.550 226 F N 0.497 120.489 119.950 0.070 0.000 2.805 226 F HA 0.203 4.730 4.527 -0.000 0.000 0.301 226 F C 1.904 177.672 175.800 -0.053 0.000 1.196 226 F CA -0.147 57.887 58.000 0.056 0.000 1.439 226 F CB 0.489 39.577 39.000 0.148 0.000 1.117 226 F HN -0.008 nan 8.300 nan 0.000 0.581 227 V N -1.726 118.200 119.914 0.020 0.000 3.054 227 V HA -0.046 4.073 4.120 -0.001 0.000 0.227 227 V C 1.836 177.806 176.094 -0.206 0.000 1.252 227 V CA 0.438 62.682 62.300 -0.093 0.000 1.279 227 V CB -0.477 31.234 31.823 -0.186 0.000 1.118 227 V HN 0.120 nan 8.190 nan 0.000 0.504 228 L N 0.251 121.273 121.223 -0.336 0.000 1.989 228 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 228 L C 2.065 178.713 176.870 -0.370 0.000 1.071 228 L CA 2.349 56.973 54.840 -0.361 0.000 0.749 228 L CB -0.523 41.321 42.059 -0.359 0.000 0.890 228 L HN 0.211 nan 8.230 nan 0.000 0.431 229 L N -0.762 120.189 121.223 -0.454 0.000 2.209 229 L HA 0.034 4.374 4.340 -0.001 0.000 0.207 229 L C 2.650 179.371 176.870 -0.248 0.000 1.094 229 L CA 1.347 55.865 54.840 -0.537 0.000 0.790 229 L CB -0.969 40.458 42.059 -1.052 0.000 0.932 229 L HN 0.285 nan 8.230 nan 0.000 0.447 230 R N 0.031 120.442 120.500 -0.147 0.000 2.092 230 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 230 R C 1.502 177.809 176.300 0.012 0.000 1.119 230 R CA 0.909 57.028 56.100 0.030 0.000 0.970 230 R CB 0.012 30.443 30.300 0.219 0.000 0.864 230 R HN 0.537 nan 8.270 nan 0.000 0.440 231 S N -0.111 115.561 115.700 -0.047 0.000 2.629 231 S HA 0.008 4.477 4.470 -0.001 0.000 0.250 231 S C 0.807 175.376 174.600 -0.052 0.000 1.318 231 S CA -0.136 58.032 58.200 -0.052 0.000 0.970 231 S CB 0.374 63.520 63.200 -0.091 0.000 0.996 231 S HN 0.404 nan 8.310 nan 0.000 0.563 232 R N -0.929 119.538 120.500 -0.055 0.000 2.531 232 R HA 0.376 4.716 4.340 -0.001 0.000 0.316 232 R C 1.809 178.071 176.300 -0.064 0.000 0.955 232 R CA 0.391 56.464 56.100 -0.044 0.000 1.120 232 R CB 0.022 30.311 30.300 -0.019 0.000 1.361 232 R HN 0.651 nan 8.270 nan 0.000 0.534 233 A N 1.765 124.528 122.820 -0.095 0.000 1.930 233 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 233 A C 2.097 179.587 177.584 -0.158 0.000 1.175 233 A CA 1.115 53.094 52.037 -0.096 0.000 0.627 233 A CB -0.409 18.538 19.000 -0.088 0.000 0.815 233 A HN 0.390 nan 8.150 nan 0.000 0.443 234 I N -2.550 117.830 120.570 -0.317 0.000 2.546 234 I HA 0.047 4.217 4.170 -0.001 0.000 0.255 234 I C 0.404 176.431 176.117 -0.149 0.000 1.163 234 I CA 0.544 61.502 61.300 -0.569 0.000 1.457 234 I CB -0.395 37.039 38.000 -0.943 0.000 1.092 234 I HN 0.044 nan 8.210 nan 0.000 0.434 235 L N 3.668 124.844 121.223 -0.080 0.000 2.388 235 L HA 0.390 4.730 4.340 -0.001 0.000 0.252 235 L C 0.933 177.811 176.870 0.013 0.000 1.357 235 L CA 0.285 55.123 54.840 -0.003 0.000 1.214 235 L CB -1.652 40.405 42.059 -0.004 0.000 1.392 235 L HN 0.598 nan 8.230 nan 0.000 0.432 236 G N 1.529 110.356 108.800 0.045 0.000 2.741 236 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.222 236 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.222 236 G C 0.219 175.141 174.900 0.037 0.000 1.364 236 G CA 0.102 45.229 45.100 0.045 0.000 0.866 236 G HN 0.553 nan 8.290 nan 0.000 0.555 237 E N -0.945 119.273 120.200 0.029 0.000 2.207 237 E HA 0.233 4.583 4.350 -0.001 0.000 0.197 237 E C 1.538 178.143 176.600 0.008 0.000 0.914 237 E CA 1.002 57.414 56.400 0.020 0.000 0.914 237 E CB 0.447 30.158 29.700 0.018 0.000 0.893 237 E HN 0.891 nan 8.360 nan 0.000 0.479 238 T N 0.000 114.559 114.554 0.008 0.000 3.816 238 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 238 T CA 0.000 62.102 62.100 0.004 0.000 1.349 238 T CB 0.000 68.869 68.868 0.002 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658