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 3fxa_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXDKQAILDN IHQTWQEEAN AISRLPEVTS EEALVKTVEK IAECTGKIVV DATA SEQUENCE AGCGTSGVAA KKLVHSFNCI ERPAVFLTPS DAVHGTLGVL QKEDILILIS DATA SEQUENCE KGGNTGELLN LIPACKTKGS TLIGVTENPD SVIAKEADIF FPVSVSKEPD DATA SEQUENCE PFNXLATAST XAVIASFDAV IVCLXTYXNY TKEQFSVIHP G 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.992 3.960 0.054 0.000 0.244 0 G C 0.000 174.886 174.900 -0.023 0.000 0.946 0 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 K N -0.720 119.656 120.400 -0.040 0.000 2.020 3 K HA -0.272 4.081 4.320 0.054 0.000 0.212 3 K C 1.790 178.349 176.600 -0.067 0.000 1.050 3 K CA 2.003 58.263 56.287 -0.046 0.000 0.929 3 K CB -0.131 32.349 32.500 -0.034 0.000 0.714 3 K HN 0.469 nan 8.250 nan 0.000 0.443 4 Q N 0.629 120.389 119.800 -0.066 0.000 2.061 4 Q HA -0.195 4.177 4.340 0.054 0.000 0.204 4 Q C 1.847 177.783 176.000 -0.106 0.000 0.984 4 Q CA 2.117 57.868 55.803 -0.086 0.000 0.846 4 Q CB -0.305 28.394 28.738 -0.065 0.000 0.902 4 Q HN 0.429 nan 8.270 nan 0.000 0.421 5 A N 0.850 123.619 122.820 -0.085 0.000 1.898 5 A HA -0.118 4.235 4.320 0.054 0.000 0.216 5 A C 2.259 179.779 177.584 -0.106 0.000 1.181 5 A CA 1.296 53.281 52.037 -0.086 0.000 0.620 5 A CB -0.645 18.316 19.000 -0.065 0.000 0.819 5 A HN 0.446 nan 8.150 nan 0.000 0.442 6 I N -0.304 120.205 120.570 -0.102 0.000 2.127 6 I HA -0.285 3.917 4.170 0.054 0.000 0.241 6 I C 2.410 178.429 176.117 -0.162 0.000 1.075 6 I CA 1.347 62.578 61.300 -0.115 0.000 1.334 6 I CB -0.367 37.581 38.000 -0.087 0.000 1.040 6 I HN 0.295 nan 8.210 nan 0.000 0.405 7 L N 0.183 121.297 121.223 -0.181 0.000 2.046 7 L HA -0.247 4.125 4.340 0.054 0.000 0.208 7 L C 2.257 178.881 176.870 -0.410 0.000 1.077 7 L CA 1.646 56.321 54.840 -0.276 0.000 0.747 7 L CB -0.711 41.183 42.059 -0.275 0.000 0.896 7 L HN 0.310 nan 8.230 nan 0.000 0.432 8 D N 0.220 120.431 120.400 -0.315 0.000 2.104 8 D HA -0.263 4.409 4.640 0.054 0.000 0.194 8 D C 2.042 178.247 176.300 -0.158 0.000 0.994 8 D CA 1.438 55.295 54.000 -0.237 0.000 0.830 8 D CB -0.095 40.615 40.800 -0.150 0.000 0.959 8 D HN 0.153 nan 8.370 nan 0.000 0.452 9 N N 0.210 118.815 118.700 -0.158 0.000 2.069 9 N HA -0.167 4.605 4.740 0.054 0.000 0.191 9 N C 2.138 177.527 175.510 -0.202 0.000 1.031 9 N CA 1.155 54.116 53.050 -0.148 0.000 0.852 9 N CB -0.257 38.147 38.487 -0.139 0.000 1.018 9 N HN 0.346 nan 8.380 nan 0.000 0.423 10 I N 0.469 120.867 120.570 -0.288 0.000 2.226 10 I HA -0.269 3.933 4.170 0.054 0.000 0.245 10 I C 2.172 177.933 176.117 -0.592 0.000 1.100 10 I CA 1.098 62.072 61.300 -0.544 0.000 1.374 10 I CB -0.487 37.143 38.000 -0.616 0.000 1.057 10 I HN 0.306 nan 8.210 nan 0.000 0.413 11 H N 0.106 118.922 119.070 -0.422 0.000 2.387 11 H HA -0.178 4.409 4.556 0.053 0.000 0.299 11 H C 2.255 177.541 175.328 -0.070 0.000 1.090 11 H CA 1.038 56.990 56.048 -0.160 0.000 1.332 11 H CB 0.086 29.826 29.762 -0.037 0.000 1.386 11 H HN 0.489 nan 8.280 nan 0.000 0.516 12 Q N -0.101 119.707 119.800 0.014 0.000 2.079 12 Q HA -0.098 4.274 4.340 0.054 0.000 0.200 12 Q C 2.295 178.293 176.000 -0.003 0.000 0.974 12 Q CA 1.635 57.442 55.803 0.007 0.000 0.840 12 Q CB 0.046 28.771 28.738 -0.021 0.000 0.898 12 Q HN 0.355 nan 8.270 nan 0.000 0.430 13 T N 0.225 114.731 114.554 -0.080 0.000 2.746 13 T HA -0.163 4.219 4.350 0.054 0.000 0.267 13 T C 1.193 175.954 174.700 0.102 0.000 1.039 13 T CA 1.128 63.200 62.100 -0.046 0.000 1.142 13 T CB -0.209 68.578 68.868 -0.135 0.000 0.866 13 T HN 0.389 nan 8.240 nan 0.000 0.444 14 W N 1.918 123.220 121.300 0.004 0.000 2.358 14 W HA -0.017 4.672 4.660 0.048 0.000 0.303 14 W C 2.423 178.931 176.519 -0.019 0.000 1.208 14 W CA 0.261 57.595 57.345 -0.017 0.000 1.274 14 W CB -1.342 28.090 29.460 -0.046 0.000 1.138 14 W HN 0.435 nan 8.180 nan 0.000 0.515 15 Q N 0.108 120.032 119.800 0.208 0.000 2.061 15 Q HA -0.217 4.155 4.340 0.054 0.000 0.204 15 Q C 2.004 178.056 176.000 0.086 0.000 0.984 15 Q CA 2.045 57.917 55.803 0.115 0.000 0.846 15 Q CB -0.416 28.373 28.738 0.086 0.000 0.902 15 Q HN 0.405 nan 8.270 nan 0.000 0.421 16 E N 0.427 120.675 120.200 0.080 0.000 2.106 16 E HA -0.169 4.213 4.350 0.054 0.000 0.192 16 E C 1.888 178.527 176.600 0.066 0.000 0.984 16 E CA 0.780 57.216 56.400 0.060 0.000 0.806 16 E CB 0.050 29.776 29.700 0.044 0.000 0.750 16 E HN 0.378 nan 8.360 nan 0.000 0.458 17 E N 0.699 120.955 120.200 0.092 0.000 2.072 17 E HA -0.159 4.223 4.350 0.054 0.000 0.191 17 E C 2.135 178.770 176.600 0.059 0.000 0.985 17 E CA 0.833 57.284 56.400 0.085 0.000 0.801 17 E CB -0.088 29.684 29.700 0.121 0.000 0.750 17 E HN 0.205 nan 8.360 nan 0.000 0.452 18 A N 1.884 124.739 122.820 0.059 0.000 1.902 18 A HA -0.216 4.136 4.320 0.054 0.000 0.217 18 A C 1.860 179.459 177.584 0.025 0.000 1.181 18 A CA 1.465 53.519 52.037 0.028 0.000 0.623 18 A CB -0.481 18.531 19.000 0.020 0.000 0.818 18 A HN 0.133 nan 8.150 nan 0.000 0.443 19 N N 0.657 119.377 118.700 0.033 0.000 2.104 19 N HA -0.147 4.625 4.740 0.054 0.000 0.190 19 N C 1.868 177.393 175.510 0.025 0.000 1.024 19 N CA 1.697 54.763 53.050 0.027 0.000 0.853 19 N CB -0.665 37.840 38.487 0.030 0.000 1.008 19 N HN 0.476 nan 8.380 nan 0.000 0.424 20 A N 0.995 123.834 122.820 0.032 0.000 1.908 20 A HA -0.095 4.257 4.320 0.054 0.000 0.218 20 A C 2.325 179.925 177.584 0.027 0.000 1.181 20 A CA 1.074 53.130 52.037 0.032 0.000 0.627 20 A CB -0.623 18.402 19.000 0.041 0.000 0.818 20 A HN 0.249 nan 8.150 nan 0.000 0.445 21 I N -0.884 119.700 120.570 0.023 0.000 2.233 21 I HA -0.164 4.038 4.170 0.054 0.000 0.243 21 I C 2.664 178.785 176.117 0.007 0.000 1.093 21 I CA 1.236 62.546 61.300 0.016 0.000 1.380 21 I CB -0.436 37.571 38.000 0.011 0.000 1.067 21 I HN 0.200 nan 8.210 nan 0.000 0.413 22 S N 0.678 116.382 115.700 0.006 0.000 2.387 22 S HA -0.185 4.317 4.470 0.054 0.000 0.230 22 S C 1.898 176.498 174.600 -0.001 0.000 1.035 22 S CA 1.434 59.635 58.200 0.001 0.000 1.014 22 S CB -0.313 62.889 63.200 0.002 0.000 0.836 22 S HN 0.375 nan 8.310 nan 0.000 0.466 23 R N 0.583 121.085 120.500 0.004 0.000 2.313 23 R HA 0.244 4.617 4.340 0.054 0.000 0.199 23 R C 1.646 177.943 176.300 -0.005 0.000 0.958 23 R CA -0.026 56.075 56.100 0.001 0.000 1.047 23 R CB -0.269 30.035 30.300 0.008 0.000 0.955 23 R HN 0.356 nan 8.270 nan 0.000 0.481 24 L N 0.938 122.158 121.223 -0.005 0.000 2.081 24 L HA -0.166 4.206 4.340 0.054 0.000 0.212 24 L C -0.761 176.085 176.870 -0.040 0.000 1.080 24 L CA 1.573 56.404 54.840 -0.015 0.000 0.754 24 L CB -1.022 41.032 42.059 -0.008 0.000 0.893 24 L HN 0.109 nan 8.230 nan 0.000 0.433 25 P HA -0.160 nan 4.420 nan 0.000 0.220 25 P C 1.097 178.366 177.300 -0.052 0.000 1.148 25 P CA 1.180 64.248 63.100 -0.053 0.000 0.803 25 P CB 0.026 31.702 31.700 -0.040 0.000 0.782 26 E N -0.667 119.511 120.200 -0.035 0.000 2.208 26 E HA -0.066 4.316 4.350 0.054 0.000 0.193 26 E C 1.593 178.174 176.600 -0.032 0.000 0.988 26 E CA 1.241 57.625 56.400 -0.028 0.000 0.828 26 E CB -0.165 29.527 29.700 -0.013 0.000 0.763 26 E HN 0.252 nan 8.360 nan 0.000 0.478 27 V N -1.685 118.206 119.914 -0.039 0.000 3.645 27 V HA 0.128 4.280 4.120 0.054 0.000 0.275 27 V C 0.892 176.931 176.094 -0.091 0.000 1.356 27 V CA 0.263 62.540 62.300 -0.039 0.000 1.051 27 V CB 0.164 31.984 31.823 -0.007 0.000 0.828 27 V HN 0.089 nan 8.190 nan 0.000 0.441 28 T N -1.161 113.311 114.554 -0.137 0.000 2.936 28 T HA 0.601 4.983 4.350 0.054 0.000 0.282 28 T C 0.037 174.571 174.700 -0.275 0.000 1.003 28 T CA 0.065 62.008 62.100 -0.263 0.000 1.005 28 T CB 1.698 70.389 68.868 -0.296 0.000 1.097 28 T HN 0.416 nan 8.240 nan 0.000 0.532 29 S N -0.423 115.038 115.700 -0.398 0.000 2.433 29 S HA 0.248 4.751 4.470 0.054 0.000 0.310 29 S C 0.981 175.408 174.600 -0.289 0.000 1.097 29 S CA -0.678 57.334 58.200 -0.313 0.000 1.103 29 S CB 0.600 63.592 63.200 -0.346 0.000 0.992 29 S HN 0.767 nan 8.310 nan 0.000 0.469 30 E N 3.018 123.107 120.200 -0.185 0.000 2.070 30 E HA -0.211 4.171 4.350 0.054 0.000 0.197 30 E C 1.257 177.778 176.600 -0.131 0.000 1.004 30 E CA 1.601 57.916 56.400 -0.142 0.000 0.805 30 E CB -0.019 29.627 29.700 -0.090 0.000 0.744 30 E HN 0.694 nan 8.360 nan 0.000 0.451 31 E N 0.506 120.636 120.200 -0.117 0.000 2.051 31 E HA -0.157 4.225 4.350 0.054 0.000 0.192 31 E C 1.866 178.402 176.600 -0.106 0.000 0.991 31 E CA 1.250 57.599 56.400 -0.085 0.000 0.799 31 E CB -0.308 29.357 29.700 -0.058 0.000 0.748 31 E HN 0.297 nan 8.360 nan 0.000 0.449 32 A N 0.363 123.074 122.820 -0.183 0.000 1.902 32 A HA -0.155 4.198 4.320 0.054 0.000 0.217 32 A C 2.231 179.691 177.584 -0.206 0.000 1.181 32 A CA 1.224 53.132 52.037 -0.215 0.000 0.623 32 A CB -0.722 18.035 19.000 -0.405 0.000 0.818 32 A HN 0.220 nan 8.150 nan 0.000 0.443 33 L N -0.583 120.459 121.223 -0.301 0.000 2.042 33 L HA -0.185 4.188 4.340 0.054 0.000 0.210 33 L C 2.537 179.364 176.870 -0.073 0.000 1.076 33 L CA 1.269 55.994 54.840 -0.193 0.000 0.749 33 L CB -0.595 41.337 42.059 -0.212 0.000 0.893 33 L HN 0.258 nan 8.230 nan 0.000 0.432 34 V N -0.325 119.547 119.914 -0.070 0.000 2.307 34 V HA -0.256 3.896 4.120 0.054 0.000 0.245 34 V C 2.447 178.525 176.094 -0.026 0.000 1.045 34 V CA 1.677 63.957 62.300 -0.033 0.000 1.024 34 V CB -0.508 31.305 31.823 -0.016 0.000 0.651 34 V HN 0.389 nan 8.190 nan 0.000 0.449 35 K N -0.134 120.256 120.400 -0.017 0.000 2.097 35 K HA -0.158 4.194 4.320 0.054 0.000 0.206 35 K C 2.227 178.837 176.600 0.017 0.000 1.049 35 K CA 1.903 58.192 56.287 0.003 0.000 0.933 35 K CB -0.437 32.072 32.500 0.015 0.000 0.717 35 K HN 0.470 nan 8.250 nan 0.000 0.442 36 T N 0.963 115.549 114.554 0.053 0.000 2.746 36 T HA -0.108 4.274 4.350 0.054 0.000 0.267 36 T C 2.021 176.737 174.700 0.027 0.000 1.039 36 T CA 1.180 63.343 62.100 0.104 0.000 1.142 36 T CB -0.182 68.838 68.868 0.254 0.000 0.866 36 T HN -0.054 nan 8.240 nan 0.000 0.444 37 V N 1.567 121.460 119.914 -0.036 0.000 2.295 37 V HA -0.194 3.958 4.120 0.054 0.000 0.246 37 V C 2.502 178.400 176.094 -0.327 0.000 1.049 37 V CA 1.766 63.969 62.300 -0.162 0.000 1.024 37 V CB -0.606 31.100 31.823 -0.196 0.000 0.648 37 V HN 0.547 nan 8.190 nan 0.000 0.447 38 E N -0.112 119.930 120.200 -0.264 0.000 2.051 38 E HA -0.282 4.100 4.350 0.054 0.000 0.192 38 E C 2.254 178.785 176.600 -0.116 0.000 0.991 38 E CA 1.447 57.714 56.400 -0.220 0.000 0.799 38 E CB -0.185 29.488 29.700 -0.046 0.000 0.748 38 E HN 0.354 nan 8.360 nan 0.000 0.449 39 K N 1.132 121.494 120.400 -0.062 0.000 2.057 39 K HA -0.116 4.237 4.320 0.054 0.000 0.207 39 K C 1.851 178.416 176.600 -0.059 0.000 1.049 39 K CA 1.104 57.370 56.287 -0.035 0.000 0.931 39 K CB -0.199 32.296 32.500 -0.007 0.000 0.714 39 K HN 0.083 nan 8.250 nan 0.000 0.440 40 I N 0.028 120.550 120.570 -0.079 0.000 2.252 40 I HA -0.232 3.970 4.170 0.054 0.000 0.245 40 I C 2.205 178.267 176.117 -0.091 0.000 1.102 40 I CA 1.125 62.359 61.300 -0.110 0.000 1.385 40 I CB -0.386 37.550 38.000 -0.106 0.000 1.064 40 I HN 0.193 nan 8.210 nan 0.000 0.414 41 A N 0.511 123.263 122.820 -0.112 0.000 1.978 41 A HA -0.215 4.137 4.320 0.054 0.000 0.220 41 A C 2.105 179.704 177.584 0.025 0.000 1.170 41 A CA 1.712 53.722 52.037 -0.046 0.000 0.636 41 A CB -0.506 18.413 19.000 -0.133 0.000 0.810 41 A HN 0.491 nan 8.150 nan 0.000 0.448 42 E N -1.427 118.777 120.200 0.006 0.000 2.442 42 E HA 0.053 4.435 4.350 0.054 0.000 0.195 42 E C 0.361 176.962 176.600 0.002 0.000 1.030 42 E CA -0.359 56.056 56.400 0.026 0.000 0.869 42 E CB -0.074 29.645 29.700 0.031 0.000 0.857 42 E HN 0.498 nan 8.360 nan 0.000 0.505 43 C N 2.432 121.716 119.300 -0.025 0.000 2.638 43 C HA 0.016 4.508 4.460 0.054 0.000 0.410 43 C C 2.143 177.116 174.990 -0.028 0.000 1.404 43 C CA 0.596 59.590 59.018 -0.040 0.000 1.651 43 C CB -0.405 27.287 27.740 -0.081 0.000 2.495 43 C HN 0.478 nan 8.230 nan 0.000 0.606 44 T N 2.743 117.285 114.554 -0.021 0.000 3.081 44 T HA 0.286 4.668 4.350 0.054 0.000 0.250 44 T C 0.996 175.683 174.700 -0.022 0.000 1.100 44 T CA 0.535 62.627 62.100 -0.013 0.000 1.038 44 T CB 0.129 68.995 68.868 -0.005 0.000 0.962 44 T HN 0.856 nan 8.240 nan 0.000 0.516 45 G N 1.618 110.397 108.800 -0.036 0.000 3.271 45 G HA2 0.634 4.626 3.960 0.054 0.000 0.174 45 G HA3 0.634 4.626 3.960 0.054 0.000 0.174 45 G C -0.685 174.180 174.900 -0.058 0.000 1.385 45 G CA -0.905 44.170 45.100 -0.041 0.000 0.979 45 G HN 0.662 nan 8.290 nan 0.000 0.610 46 K N -1.274 119.083 120.400 -0.072 0.000 2.433 46 K HA 0.677 5.029 4.320 0.054 0.000 0.252 46 K C -1.457 175.064 176.600 -0.131 0.000 1.015 46 K CA -0.888 55.343 56.287 -0.094 0.000 0.860 46 K CB 2.213 34.673 32.500 -0.066 0.000 1.359 46 K HN 0.276 nan 8.250 nan 0.000 0.452 47 I N 1.969 122.433 120.570 -0.175 0.000 2.312 47 I HA 0.204 4.406 4.170 0.054 0.000 0.290 47 I C -0.819 175.220 176.117 -0.130 0.000 1.008 47 I CA -1.149 60.015 61.300 -0.226 0.000 1.226 47 I CB 1.762 39.485 38.000 -0.462 0.000 1.371 47 I HN 0.265 nan 8.210 nan 0.000 0.468 48 V N 7.583 127.430 119.914 -0.111 0.000 2.370 48 V HA 0.400 4.552 4.120 0.054 0.000 0.283 48 V C -0.027 176.011 176.094 -0.094 0.000 1.023 48 V CA -0.613 61.633 62.300 -0.090 0.000 0.857 48 V CB 1.744 33.511 31.823 -0.094 0.000 0.985 48 V HN 0.402 nan 8.190 nan 0.000 0.443 49 V N 3.899 123.768 119.914 -0.074 0.000 2.487 49 V HA 0.877 5.029 4.120 0.054 0.000 0.298 49 V C 0.162 176.176 176.094 -0.134 0.000 1.028 49 V CA -0.525 61.744 62.300 -0.053 0.000 0.860 49 V CB 1.684 33.529 31.823 0.038 0.000 0.991 49 V HN 0.977 nan 8.190 nan 0.000 0.427 50 A N 3.167 125.908 122.820 -0.132 0.000 2.371 50 A HA 1.032 5.385 4.320 0.054 0.000 0.311 50 A C -0.012 177.579 177.584 0.012 0.000 1.068 50 A CA -0.093 51.825 52.037 -0.198 0.000 0.744 50 A CB 1.922 20.800 19.000 -0.203 0.000 1.239 50 A HN 1.402 nan 8.150 nan 0.000 0.435 51 G N -0.417 108.467 108.800 0.140 0.000 2.632 51 G HA2 0.513 4.505 3.960 0.054 0.000 0.292 51 G HA3 0.513 4.505 3.960 0.054 0.000 0.292 51 G C -1.258 173.767 174.900 0.208 0.000 1.465 51 G CA -0.385 44.815 45.100 0.166 0.000 0.824 51 G HN 0.976 nan 8.290 nan 0.000 0.509 52 C N 0.561 119.936 119.300 0.125 0.000 2.376 52 C HA 0.939 5.431 4.460 0.054 0.000 0.335 52 C C 1.534 176.571 174.990 0.079 0.000 1.229 52 C CA 0.883 59.965 59.018 0.108 0.000 1.867 52 C CB 0.436 28.220 27.740 0.072 0.000 2.319 52 C HN 2.002 nan 8.230 nan 0.000 0.515 53 G N 2.576 111.415 108.800 0.065 0.000 2.622 53 G HA2 -0.384 3.608 3.960 0.054 0.000 0.307 53 G HA3 -0.384 3.608 3.960 0.054 0.000 0.307 53 G C 1.202 176.116 174.900 0.024 0.000 1.226 53 G CA 1.066 46.189 45.100 0.039 0.000 0.997 53 G HN 0.860 nan 8.290 nan 0.000 0.551 54 T N 0.202 114.771 114.554 0.025 0.000 2.833 54 T HA -0.022 4.360 4.350 0.054 0.000 0.269 54 T C 2.685 177.397 174.700 0.020 0.000 1.054 54 T CA 2.466 64.576 62.100 0.017 0.000 1.135 54 T CB -0.508 68.375 68.868 0.025 0.000 0.869 54 T HN 0.574 nan 8.240 nan 0.000 0.466 55 S N 0.371 116.094 115.700 0.039 0.000 2.382 55 S HA 0.002 4.504 4.470 0.054 0.000 0.228 55 S C 2.244 176.878 174.600 0.057 0.000 1.027 55 S CA 1.088 59.317 58.200 0.048 0.000 0.991 55 S CB -0.832 62.405 63.200 0.061 0.000 0.823 55 S HN 0.687 nan 8.310 nan 0.000 0.469 56 G N 1.458 110.301 108.800 0.072 0.000 2.422 56 G HA2 -0.158 3.834 3.960 0.054 0.000 0.218 56 G HA3 -0.158 3.834 3.960 0.054 0.000 0.218 56 G C 1.423 176.245 174.900 -0.129 0.000 1.146 56 G CA 1.054 46.197 45.100 0.072 0.000 0.769 56 G HN 0.443 nan 8.290 nan 0.000 0.547 57 V N 1.515 121.368 119.914 -0.102 0.000 2.307 57 V HA -0.090 4.062 4.120 0.054 0.000 0.245 57 V C 3.317 179.355 176.094 -0.092 0.000 1.045 57 V CA 1.878 64.102 62.300 -0.127 0.000 1.024 57 V CB -0.954 30.821 31.823 -0.080 0.000 0.651 57 V HN 0.465 nan 8.190 nan 0.000 0.449 58 A N 0.356 123.149 122.820 -0.045 0.000 1.883 58 A HA -0.197 4.155 4.320 0.054 0.000 0.217 58 A C 2.470 180.021 177.584 -0.054 0.000 1.186 58 A CA 2.398 54.414 52.037 -0.035 0.000 0.624 58 A CB -0.953 18.042 19.000 -0.007 0.000 0.822 58 A HN 0.595 nan 8.150 nan 0.000 0.444 59 A N -0.177 122.631 122.820 -0.019 0.000 1.892 59 A HA -0.239 4.113 4.320 0.054 0.000 0.218 59 A C 2.105 179.710 177.584 0.035 0.000 1.188 59 A CA 2.051 54.117 52.037 0.048 0.000 0.631 59 A CB -0.518 18.652 19.000 0.284 0.000 0.822 59 A HN 0.580 nan 8.150 nan 0.000 0.447 60 K N -0.731 119.607 120.400 -0.104 0.000 2.209 60 K HA -0.111 4.241 4.320 0.054 0.000 0.204 60 K C 2.153 178.730 176.600 -0.038 0.000 1.048 60 K CA 1.125 57.334 56.287 -0.130 0.000 0.940 60 K CB -0.064 32.257 32.500 -0.299 0.000 0.729 60 K HN 0.240 nan 8.250 nan 0.000 0.451 61 K N 1.147 121.516 120.400 -0.052 0.000 2.025 61 K HA -0.092 4.260 4.320 0.054 0.000 0.207 61 K C 2.000 178.573 176.600 -0.045 0.000 1.049 61 K CA 1.137 57.406 56.287 -0.030 0.000 0.933 61 K CB -0.169 32.304 32.500 -0.044 0.000 0.714 61 K HN 0.001 nan 8.250 nan 0.000 0.438 62 L N 0.624 121.784 121.223 -0.105 0.000 2.042 62 L HA -0.176 4.196 4.340 0.054 0.000 0.210 62 L C 2.486 179.327 176.870 -0.050 0.000 1.076 62 L CA 1.121 55.824 54.840 -0.228 0.000 0.749 62 L CB -0.907 41.016 42.059 -0.228 0.000 0.893 62 L HN -0.100 nan 8.230 nan 0.000 0.432 63 V N -1.118 118.853 119.914 0.095 0.000 2.295 63 V HA -0.350 3.802 4.120 0.054 0.000 0.246 63 V C 2.509 178.667 176.094 0.106 0.000 1.049 63 V CA 2.076 64.474 62.300 0.164 0.000 1.024 63 V CB -0.719 31.199 31.823 0.159 0.000 0.648 63 V HN 0.570 nan 8.190 nan 0.000 0.447 64 H N 0.597 119.669 119.070 0.003 0.000 2.267 64 H HA -0.148 4.439 4.556 0.052 0.000 0.297 64 H C 2.429 177.749 175.328 -0.014 0.000 1.080 64 H CA 2.287 58.327 56.048 -0.012 0.000 1.278 64 H CB -0.216 29.528 29.762 -0.030 0.000 1.365 64 H HN 0.364 nan 8.280 nan 0.000 0.489 65 S N -0.323 115.330 115.700 -0.077 0.000 2.402 65 S HA -0.093 4.409 4.470 0.054 0.000 0.229 65 S C 1.875 176.379 174.600 -0.160 0.000 1.021 65 S CA 1.010 59.125 58.200 -0.142 0.000 0.974 65 S CB -0.360 62.771 63.200 -0.116 0.000 0.800 65 S HN 0.297 nan 8.310 nan 0.000 0.484 66 F N 2.734 122.638 119.950 -0.076 0.000 2.102 66 F HA -0.066 4.491 4.527 0.050 0.000 0.298 66 F C 2.332 178.057 175.800 -0.126 0.000 1.105 66 F CA 0.647 58.596 58.000 -0.085 0.000 1.239 66 F CB -0.885 38.079 39.000 -0.061 0.000 0.991 66 F HN 0.177 nan 8.300 nan 0.000 0.474 67 N N -0.344 118.379 118.700 0.038 0.000 2.104 67 N HA -0.185 4.587 4.740 0.054 0.000 0.190 67 N C 1.973 177.404 175.510 -0.132 0.000 1.024 67 N CA 1.646 54.657 53.050 -0.066 0.000 0.853 67 N CB -0.933 37.489 38.487 -0.109 0.000 1.008 67 N HN 0.261 nan 8.380 nan 0.000 0.424 68 C N 1.090 120.268 119.300 -0.203 0.000 2.410 68 C HA -0.076 4.416 4.460 0.054 0.000 0.281 68 C C 2.186 177.145 174.990 -0.051 0.000 1.318 68 C CA 0.260 59.214 59.018 -0.107 0.000 1.776 68 C CB -1.183 26.536 27.740 -0.036 0.000 1.942 68 C HN 0.498 nan 8.230 nan 0.000 0.508 69 I N -2.166 118.269 120.570 -0.225 0.000 3.874 69 I HA 0.298 4.500 4.170 0.054 0.000 0.331 69 I C 0.135 175.977 176.117 -0.458 0.000 1.489 69 I CA 0.235 61.114 61.300 -0.701 0.000 1.187 69 I CB -0.454 37.222 38.000 -0.540 0.000 1.150 69 I HN 0.020 nan 8.210 nan 0.000 0.412 70 E N 1.727 121.856 120.200 -0.118 0.000 2.476 70 E HA -0.169 4.213 4.350 0.054 0.000 0.251 70 E C -0.550 176.053 176.600 0.004 0.000 1.130 70 E CA 0.449 56.863 56.400 0.024 0.000 0.736 70 E CB -0.948 28.863 29.700 0.185 0.000 1.298 70 E HN 0.618 nan 8.360 nan 0.000 0.400 71 R N 0.262 120.760 120.500 -0.005 0.000 2.396 71 R HA 0.286 4.658 4.340 0.054 0.000 0.292 71 R C -2.486 173.799 176.300 -0.024 0.000 1.240 71 R CA -2.131 53.959 56.100 -0.015 0.000 1.270 71 R CB 0.830 31.134 30.300 0.006 0.000 1.108 71 R HN -0.086 nan 8.270 nan 0.000 0.573 72 P HA -0.040 nan 4.420 nan 0.000 0.261 72 P C -0.825 176.445 177.300 -0.050 0.000 1.173 72 P CA 0.513 63.593 63.100 -0.032 0.000 0.760 72 P CB 0.695 32.375 31.700 -0.033 0.000 0.783 73 A N 2.797 125.609 122.820 -0.012 0.000 2.549 73 A HA 0.714 5.066 4.320 0.054 0.000 0.297 73 A C -1.435 176.168 177.584 0.033 0.000 1.061 73 A CA -0.653 51.386 52.037 0.004 0.000 0.690 73 A CB 1.837 20.894 19.000 0.095 0.000 1.287 73 A HN 0.412 nan 8.150 nan 0.000 0.402 74 V N 1.705 121.639 119.914 0.035 0.000 2.971 74 V HA 0.721 4.873 4.120 0.054 0.000 0.309 74 V C -1.644 174.507 176.094 0.095 0.000 1.130 74 V CA -0.729 61.608 62.300 0.062 0.000 0.964 74 V CB 2.015 33.851 31.823 0.021 0.000 1.029 74 V HN 1.134 nan 8.190 nan 0.000 0.427 75 F N 6.086 126.033 119.950 -0.005 0.000 2.410 75 F HA 0.649 5.200 4.527 0.039 0.000 0.348 75 F C -0.511 175.283 175.800 -0.010 0.000 1.106 75 F CA -0.493 57.502 58.000 -0.008 0.000 1.163 75 F CB 1.450 40.448 39.000 -0.003 0.000 1.129 75 F HN 0.451 nan 8.300 nan 0.000 0.516 76 L N 6.670 127.362 121.223 -0.885 0.000 2.277 76 L HA 0.407 4.779 4.340 0.054 0.000 0.284 76 L C -0.401 175.870 176.870 -0.997 0.000 1.028 76 L CA 0.011 54.455 54.840 -0.661 0.000 0.835 76 L CB 0.793 42.619 42.059 -0.389 0.000 1.215 76 L HN 0.634 nan 8.230 nan 0.000 0.425 77 T N 7.756 121.973 114.554 -0.562 0.000 2.737 77 T HA 0.209 4.591 4.350 0.054 0.000 0.296 77 T C -1.783 172.835 174.700 -0.137 0.000 0.922 77 T CA -0.767 61.188 62.100 -0.241 0.000 1.079 77 T CB 1.001 69.925 68.868 0.093 0.000 0.892 77 T HN 0.471 nan 8.240 nan 0.000 0.514 78 P HA -0.148 nan 4.420 nan 0.000 0.216 78 P C 1.726 179.027 177.300 0.002 0.000 1.150 78 P CA 0.931 63.999 63.100 -0.054 0.000 0.843 78 P CB 0.024 31.712 31.700 -0.020 0.000 0.787 79 S N -1.721 114.011 115.700 0.053 0.000 2.474 79 S HA -0.106 4.397 4.470 0.054 0.000 0.235 79 S C 1.428 176.143 174.600 0.191 0.000 0.997 79 S CA 1.134 59.404 58.200 0.117 0.000 0.949 79 S CB -0.843 62.416 63.200 0.099 0.000 0.766 79 S HN 0.112 nan 8.310 nan 0.000 0.517 80 D N 1.845 122.308 120.400 0.106 0.000 2.262 80 D HA 0.305 4.978 4.640 0.054 0.000 0.212 80 D C 2.288 178.625 176.300 0.062 0.000 0.964 80 D CA 0.981 55.044 54.000 0.105 0.000 0.875 80 D CB -0.650 40.180 40.800 0.051 0.000 0.996 80 D HN 0.450 nan 8.370 nan 0.000 0.497 81 A N 1.383 124.195 122.820 -0.013 0.000 1.884 81 A HA -0.207 4.145 4.320 0.054 0.000 0.219 81 A C 2.319 179.855 177.584 -0.079 0.000 1.197 81 A CA 2.534 54.533 52.037 -0.062 0.000 0.637 81 A CB -1.023 17.917 19.000 -0.100 0.000 0.827 81 A HN 0.247 nan 8.150 nan 0.000 0.450 82 V N -3.667 116.165 119.914 -0.137 0.000 3.510 82 V HA 0.028 4.180 4.120 0.054 0.000 0.270 82 V C 1.060 176.893 176.094 -0.436 0.000 1.201 82 V CA 1.677 63.813 62.300 -0.274 0.000 1.166 82 V CB -1.502 30.127 31.823 -0.323 0.000 0.825 82 V HN 0.641 nan 8.190 nan 0.000 0.484 83 H N 0.520 119.578 119.070 -0.020 0.000 2.467 83 H HA 0.630 5.217 4.556 0.052 0.000 0.275 83 H C 1.403 176.722 175.328 -0.016 0.000 1.131 83 H CA 0.384 56.423 56.048 -0.015 0.000 0.989 83 H CB 0.792 30.547 29.762 -0.010 0.000 1.696 83 H HN 0.504 nan 8.280 nan 0.000 0.574 84 G N 0.052 108.875 108.800 0.038 0.000 2.316 84 G HA2 -0.361 3.631 3.960 0.054 0.000 0.203 84 G HA3 -0.361 3.631 3.960 0.054 0.000 0.203 84 G C 1.504 176.404 174.900 0.000 0.000 0.999 84 G CA 0.350 45.461 45.100 0.019 0.000 0.649 84 G HN 0.455 nan 8.290 nan 0.000 0.489 85 T N 0.153 114.706 114.554 -0.002 0.000 3.118 85 T HA 0.306 4.688 4.350 0.054 0.000 0.260 85 T C 2.315 176.990 174.700 -0.042 0.000 1.139 85 T CA 1.097 63.185 62.100 -0.020 0.000 1.085 85 T CB -0.076 68.780 68.868 -0.019 0.000 0.934 85 T HN 0.336 nan 8.240 nan 0.000 0.518 86 L N 0.923 122.118 121.223 -0.048 0.000 2.349 86 L HA 0.074 4.446 4.340 0.054 0.000 0.220 86 L C 2.865 179.709 176.870 -0.043 0.000 1.130 86 L CA 0.967 55.774 54.840 -0.055 0.000 0.791 86 L CB -0.717 41.307 42.059 -0.058 0.000 0.918 86 L HN 0.508 nan 8.230 nan 0.000 0.444 87 G N -1.037 107.744 108.800 -0.032 0.000 2.501 87 G HA2 -0.214 3.778 3.960 0.054 0.000 0.220 87 G HA3 -0.214 3.778 3.960 0.054 0.000 0.220 87 G C 1.585 176.468 174.900 -0.028 0.000 1.114 87 G CA 0.768 45.853 45.100 -0.026 0.000 0.757 87 G HN 0.278 nan 8.290 nan 0.000 0.559 88 V N -0.201 119.693 119.914 -0.035 0.000 2.667 88 V HA 0.185 4.337 4.120 0.054 0.000 0.252 88 V C 1.145 177.215 176.094 -0.041 0.000 1.065 88 V CA 0.303 62.582 62.300 -0.036 0.000 1.083 88 V CB -0.173 31.625 31.823 -0.041 0.000 0.692 88 V HN 0.260 nan 8.190 nan 0.000 0.468 89 L N 1.576 122.771 121.223 -0.047 0.000 2.331 89 L HA 0.409 4.781 4.340 0.054 0.000 0.278 89 L C -0.091 176.756 176.870 -0.038 0.000 1.106 89 L CA 0.710 55.521 54.840 -0.048 0.000 0.824 89 L CB 0.804 42.831 42.059 -0.054 0.000 1.142 89 L HN 0.258 nan 8.230 nan 0.000 0.443 90 Q N 3.031 122.809 119.800 -0.037 0.000 2.528 90 Q HA 0.216 4.588 4.340 0.054 0.000 0.289 90 Q C 0.306 176.289 176.000 -0.029 0.000 1.091 90 Q CA -0.698 55.087 55.803 -0.030 0.000 0.797 90 Q CB 1.633 30.355 28.738 -0.027 0.000 1.466 90 Q HN 0.615 nan 8.270 nan 0.000 0.436 91 K N 0.854 121.241 120.400 -0.023 0.000 2.074 91 K HA -0.185 4.167 4.320 0.054 0.000 0.209 91 K C 0.914 177.501 176.600 -0.022 0.000 1.048 91 K CA 1.894 58.169 56.287 -0.020 0.000 0.926 91 K CB 0.233 32.724 32.500 -0.015 0.000 0.713 91 K HN 0.506 nan 8.250 nan 0.000 0.444 92 E N 0.563 120.749 120.200 -0.023 0.000 2.502 92 E HA -0.041 4.342 4.350 0.054 0.000 0.194 92 E C -0.356 176.222 176.600 -0.037 0.000 1.062 92 E CA -0.012 56.373 56.400 -0.026 0.000 0.867 92 E CB 0.189 29.876 29.700 -0.022 0.000 0.888 92 E HN 0.352 nan 8.360 nan 0.000 0.510 93 D N 0.320 120.694 120.400 -0.043 0.000 2.383 93 D HA 0.260 4.932 4.640 0.054 0.000 0.248 93 D C 0.044 176.307 176.300 -0.062 0.000 1.170 93 D CA -0.093 53.871 54.000 -0.059 0.000 0.977 93 D CB 1.214 41.978 40.800 -0.059 0.000 1.120 93 D HN -0.065 nan 8.370 nan 0.000 0.481 94 I N 1.333 121.852 120.570 -0.085 0.000 2.382 94 I HA 0.149 4.351 4.170 0.054 0.000 0.286 94 I C -0.719 175.346 176.117 -0.087 0.000 1.002 94 I CA -0.971 60.280 61.300 -0.082 0.000 1.135 94 I CB 1.509 39.443 38.000 -0.110 0.000 1.288 94 I HN 0.006 nan 8.210 nan 0.000 0.448 95 L N 8.707 129.893 121.223 -0.060 0.000 2.265 95 L HA 0.526 4.898 4.340 0.054 0.000 0.288 95 L C -0.596 176.244 176.870 -0.050 0.000 1.058 95 L CA 0.148 54.951 54.840 -0.062 0.000 0.809 95 L CB 0.571 42.599 42.059 -0.052 0.000 1.179 95 L HN 0.383 nan 8.230 nan 0.000 0.429 96 I N 6.811 127.339 120.570 -0.071 0.000 2.355 96 I HA 0.305 4.507 4.170 0.054 0.000 0.288 96 I C -0.750 175.330 176.117 -0.063 0.000 0.999 96 I CA -0.516 60.740 61.300 -0.072 0.000 1.163 96 I CB 1.177 39.087 38.000 -0.150 0.000 1.316 96 I HN 0.461 nan 8.210 nan 0.000 0.454 97 L N 7.441 128.651 121.223 -0.022 0.000 2.296 97 L HA 0.569 4.941 4.340 0.054 0.000 0.286 97 L C -0.404 176.477 176.870 0.019 0.000 1.023 97 L CA -0.543 54.293 54.840 -0.006 0.000 0.812 97 L CB 1.738 43.802 42.059 0.008 0.000 1.223 97 L HN 0.487 nan 8.230 nan 0.000 0.421 98 I N 2.740 123.319 120.570 0.016 0.000 2.354 98 I HA 0.321 4.523 4.170 0.054 0.000 0.286 98 I C -0.081 176.071 176.117 0.058 0.000 1.007 98 I CA -0.056 61.265 61.300 0.036 0.000 1.167 98 I CB 1.680 39.685 38.000 0.009 0.000 1.320 98 I HN 0.516 nan 8.210 nan 0.000 0.458 99 S N 5.863 121.610 115.700 0.078 0.000 2.720 99 S HA 0.221 4.723 4.470 0.054 0.000 0.278 99 S C 0.578 175.233 174.600 0.091 0.000 1.172 99 S CA -0.772 57.472 58.200 0.074 0.000 1.019 99 S CB 1.445 64.682 63.200 0.061 0.000 1.049 99 S HN 0.767 nan 8.310 nan 0.000 0.483 100 K N 3.542 123.992 120.400 0.084 0.000 2.020 100 K HA -0.105 4.247 4.320 0.054 0.000 0.212 100 K C 1.715 178.370 176.600 0.091 0.000 1.050 100 K CA 2.194 58.536 56.287 0.092 0.000 0.929 100 K CB -0.746 31.800 32.500 0.077 0.000 0.714 100 K HN 0.739 nan 8.250 nan 0.000 0.443 101 G N -1.242 107.600 108.800 0.070 0.000 2.623 101 G HA2 0.065 4.057 3.960 0.054 0.000 0.214 101 G HA3 0.065 4.057 3.960 0.054 0.000 0.214 101 G C 0.963 175.894 174.900 0.051 0.000 1.138 101 G CA 0.640 45.774 45.100 0.058 0.000 0.794 101 G HN 0.614 nan 8.290 nan 0.000 0.535 102 G N 0.066 108.900 108.800 0.058 0.000 2.179 102 G HA2 -0.276 3.716 3.960 0.054 0.000 0.260 102 G HA3 -0.276 3.716 3.960 0.054 0.000 0.260 102 G C 0.817 175.731 174.900 0.023 0.000 0.977 102 G CA 0.501 45.630 45.100 0.048 0.000 0.641 102 G HN 0.468 nan 8.290 nan 0.000 0.533 103 N N 0.371 119.083 118.700 0.020 0.000 2.200 103 N HA 0.129 4.901 4.740 0.054 0.000 0.224 103 N C 0.270 175.788 175.510 0.012 0.000 1.179 103 N CA 0.397 53.453 53.050 0.010 0.000 0.877 103 N CB 0.564 39.054 38.487 0.005 0.000 1.072 103 N HN 0.289 nan 8.380 nan 0.000 0.519 104 T N 0.429 114.994 114.554 0.019 0.000 2.736 104 T HA 0.036 4.418 4.350 0.054 0.000 0.275 104 T C 1.677 176.383 174.700 0.011 0.000 0.962 104 T CA 0.237 62.349 62.100 0.019 0.000 1.214 104 T CB 0.773 69.657 68.868 0.027 0.000 0.904 104 T HN 0.283 nan 8.240 nan 0.000 0.529 105 G N 3.588 112.393 108.800 0.008 0.000 2.547 105 G HA2 -0.297 3.696 3.960 0.054 0.000 0.221 105 G HA3 -0.297 3.696 3.960 0.054 0.000 0.221 105 G C 1.356 176.253 174.900 -0.004 0.000 1.140 105 G CA 0.855 45.956 45.100 0.001 0.000 0.760 105 G HN 0.682 nan 8.290 nan 0.000 0.583 106 E N 0.063 120.264 120.200 0.002 0.000 2.153 106 E HA -0.005 4.378 4.350 0.054 0.000 0.194 106 E C 2.528 179.118 176.600 -0.017 0.000 0.988 106 E CA 0.580 56.977 56.400 -0.004 0.000 0.811 106 E CB -0.171 29.535 29.700 0.010 0.000 0.746 106 E HN 0.494 nan 8.360 nan 0.000 0.466 107 L N -0.231 120.985 121.223 -0.011 0.000 2.249 107 L HA 0.034 4.406 4.340 0.054 0.000 0.207 107 L C 2.100 178.958 176.870 -0.020 0.000 1.090 107 L CA 0.348 55.177 54.840 -0.019 0.000 0.802 107 L CB -0.287 41.769 42.059 -0.004 0.000 0.947 107 L HN 0.147 nan 8.230 nan 0.000 0.453 108 L N 0.101 121.316 121.223 -0.014 0.000 2.083 108 L HA -0.192 4.180 4.340 0.054 0.000 0.209 108 L C 2.087 178.942 176.870 -0.025 0.000 1.083 108 L CA 0.968 55.798 54.840 -0.016 0.000 0.752 108 L CB -0.760 41.292 42.059 -0.012 0.000 0.899 108 L HN 0.382 nan 8.230 nan 0.000 0.433 109 N N 0.451 119.132 118.700 -0.031 0.000 2.430 109 N HA -0.129 4.643 4.740 0.054 0.000 0.186 109 N C 1.750 177.229 175.510 -0.052 0.000 1.032 109 N CA 1.093 54.117 53.050 -0.043 0.000 0.893 109 N CB -0.145 38.309 38.487 -0.054 0.000 0.957 109 N HN 0.420 nan 8.380 nan 0.000 0.442 110 L N -0.319 120.874 121.223 -0.049 0.000 2.477 110 L HA 0.168 4.540 4.340 0.054 0.000 0.220 110 L C 1.886 178.730 176.870 -0.043 0.000 1.106 110 L CA 0.131 54.939 54.840 -0.054 0.000 0.851 110 L CB -0.103 41.919 42.059 -0.063 0.000 0.994 110 L HN 0.016 nan 8.230 nan 0.000 0.462 111 I N 0.783 121.333 120.570 -0.033 0.000 2.179 111 I HA -0.175 4.027 4.170 0.054 0.000 0.242 111 I C -0.227 175.875 176.117 -0.024 0.000 1.088 111 I CA 1.404 62.689 61.300 -0.024 0.000 1.357 111 I CB -1.398 36.592 38.000 -0.017 0.000 1.051 111 I HN 0.187 nan 8.210 nan 0.000 0.409 112 P HA -0.209 nan 4.420 nan 0.000 0.216 112 P C 1.495 178.779 177.300 -0.026 0.000 1.153 112 P CA 1.956 65.041 63.100 -0.025 0.000 0.858 112 P CB -0.042 31.642 31.700 -0.027 0.000 0.789 113 A N -1.127 121.673 122.820 -0.033 0.000 1.902 113 A HA -0.245 4.107 4.320 0.054 0.000 0.217 113 A C 2.489 180.054 177.584 -0.031 0.000 1.181 113 A CA 1.785 53.802 52.037 -0.034 0.000 0.623 113 A CB -1.826 17.148 19.000 -0.042 0.000 0.818 113 A HN 0.310 nan 8.150 nan 0.000 0.443 114 C N -0.302 118.979 119.300 -0.031 0.000 2.413 114 C HA -0.099 4.393 4.460 0.054 0.000 0.276 114 C C 2.696 177.674 174.990 -0.020 0.000 1.248 114 C CA 1.617 60.619 59.018 -0.028 0.000 1.742 114 C CB -0.923 26.801 27.740 -0.026 0.000 2.017 114 C HN 0.509 nan 8.230 nan 0.000 0.481 115 K N 0.118 120.508 120.400 -0.017 0.000 2.057 115 K HA -0.066 4.286 4.320 0.054 0.000 0.206 115 K C 2.019 178.611 176.600 -0.013 0.000 1.050 115 K CA 1.906 58.185 56.287 -0.013 0.000 0.935 115 K CB -1.271 31.222 32.500 -0.011 0.000 0.715 115 K HN 0.539 nan 8.250 nan 0.000 0.439 116 T N 1.788 116.332 114.554 -0.016 0.000 2.708 116 T HA -0.105 4.277 4.350 0.054 0.000 0.266 116 T C 1.806 176.497 174.700 -0.015 0.000 1.037 116 T CA 1.439 63.530 62.100 -0.015 0.000 1.146 116 T CB -0.043 68.814 68.868 -0.018 0.000 0.865 116 T HN 0.264 nan 8.240 nan 0.000 0.435 117 K N 0.196 120.585 120.400 -0.019 0.000 2.365 117 K HA 0.155 4.507 4.320 0.054 0.000 0.199 117 K C 1.576 178.166 176.600 -0.017 0.000 1.045 117 K CA 0.575 56.851 56.287 -0.019 0.000 0.962 117 K CB -0.014 32.471 32.500 -0.024 0.000 0.759 117 K HN 0.433 nan 8.250 nan 0.000 0.469 118 G N 1.141 109.932 108.800 -0.015 0.000 2.143 118 G HA2 -0.258 3.734 3.960 0.054 0.000 0.249 118 G HA3 -0.258 3.734 3.960 0.054 0.000 0.249 118 G C 0.005 174.897 174.900 -0.013 0.000 0.981 118 G CA 0.215 45.308 45.100 -0.012 0.000 0.665 118 G HN 0.271 nan 8.290 nan 0.000 0.528 119 S N 0.410 116.099 115.700 -0.018 0.000 2.584 119 S HA 0.495 4.997 4.470 0.054 0.000 0.270 119 S C 0.795 175.387 174.600 -0.014 0.000 1.346 119 S CA 0.415 58.602 58.200 -0.021 0.000 1.018 119 S CB 1.033 64.215 63.200 -0.030 0.000 0.899 119 S HN 0.434 nan 8.310 nan 0.000 0.542 120 T N 2.767 117.312 114.554 -0.015 0.000 2.832 120 T HA 0.300 4.682 4.350 0.054 0.000 0.296 120 T C -0.324 174.376 174.700 0.001 0.000 0.968 120 T CA -0.318 61.780 62.100 -0.002 0.000 1.107 120 T CB 0.247 69.114 68.868 -0.002 0.000 0.916 120 T HN 0.326 nan 8.240 nan 0.000 0.517 121 L N 5.478 126.712 121.223 0.019 0.000 2.287 121 L HA 0.585 4.957 4.340 0.054 0.000 0.287 121 L C -0.944 175.965 176.870 0.065 0.000 1.022 121 L CA -0.430 54.427 54.840 0.028 0.000 0.814 121 L CB 0.493 42.568 42.059 0.027 0.000 1.217 121 L HN 0.597 nan 8.230 nan 0.000 0.420 122 I N 5.135 125.748 120.570 0.072 0.000 2.354 122 I HA 0.401 4.603 4.170 0.054 0.000 0.286 122 I C 0.588 176.790 176.117 0.143 0.000 1.007 122 I CA -0.550 60.830 61.300 0.133 0.000 1.167 122 I CB 1.598 39.684 38.000 0.143 0.000 1.320 122 I HN 0.780 nan 8.210 nan 0.000 0.458 123 G N 6.192 115.122 108.800 0.217 0.000 2.350 123 G HA2 0.460 4.452 3.960 0.054 0.000 0.306 123 G HA3 0.460 4.452 3.960 0.054 0.000 0.306 123 G C -0.395 174.706 174.900 0.335 0.000 1.094 123 G CA -0.237 45.008 45.100 0.241 0.000 0.953 123 G HN 0.376 nan 8.290 nan 0.000 0.420 124 V N 2.949 123.008 119.914 0.241 0.000 2.288 124 V HA 0.619 4.771 4.120 0.054 0.000 0.266 124 V C 0.462 176.708 176.094 0.254 0.000 1.048 124 V CA -0.243 62.217 62.300 0.266 0.000 0.842 124 V CB 0.422 32.333 31.823 0.146 0.000 1.064 124 V HN 0.815 nan 8.190 nan 0.000 0.472 125 T N 2.067 116.822 114.554 0.334 0.000 2.840 125 T HA 0.287 4.669 4.350 0.054 0.000 0.317 125 T C 0.704 175.603 174.700 0.331 0.000 1.401 125 T CA 0.005 62.280 62.100 0.292 0.000 1.028 125 T CB 2.143 71.166 68.868 0.259 0.000 1.317 125 T HN 0.805 nan 8.240 nan 0.000 0.495 126 E N 1.808 122.145 120.200 0.229 0.000 2.371 126 E HA 0.027 4.410 4.350 0.054 0.000 0.194 126 E C 0.346 177.079 176.600 0.221 0.000 1.012 126 E CA 0.084 56.605 56.400 0.203 0.000 0.860 126 E CB 0.110 29.888 29.700 0.131 0.000 0.811 126 E HN 0.316 nan 8.360 nan 0.000 0.502 127 N N 2.085 120.895 118.700 0.182 0.000 2.462 127 N HA 0.104 4.877 4.740 0.054 0.000 0.242 127 N C -1.793 173.691 175.510 -0.044 0.000 1.010 127 N CA -2.544 50.555 53.050 0.081 0.000 0.939 127 N CB 1.575 40.085 38.487 0.039 0.000 1.127 127 N HN -0.047 nan 8.380 nan 0.000 0.509 128 P HA 0.017 nan 4.420 nan 0.000 0.229 128 P C -0.192 176.911 177.300 -0.328 0.000 1.160 128 P CA 0.815 63.679 63.100 -0.392 0.000 0.777 128 P CB 0.587 32.252 31.700 -0.059 0.000 0.814 129 D N -0.341 119.962 120.400 -0.161 0.000 2.339 129 D HA 0.010 4.682 4.640 0.054 0.000 0.217 129 D C 0.992 177.229 176.300 -0.105 0.000 1.050 129 D CA 0.360 54.292 54.000 -0.113 0.000 0.856 129 D CB 0.034 40.800 40.800 -0.056 0.000 0.922 129 D HN 0.265 nan 8.370 nan 0.000 0.518 130 S N -0.581 115.046 115.700 -0.123 0.000 2.614 130 S HA 0.159 4.661 4.470 0.054 0.000 0.265 130 S C 1.664 176.211 174.600 -0.087 0.000 1.303 130 S CA -0.765 57.388 58.200 -0.079 0.000 1.000 130 S CB 1.825 64.997 63.200 -0.047 0.000 0.935 130 S HN -0.121 nan 8.310 nan 0.000 0.551 131 V N 1.606 121.490 119.914 -0.050 0.000 2.343 131 V HA -0.168 3.984 4.120 0.054 0.000 0.247 131 V C 2.262 178.333 176.094 -0.038 0.000 1.051 131 V CA 1.826 64.102 62.300 -0.041 0.000 1.036 131 V CB -1.070 30.739 31.823 -0.024 0.000 0.654 131 V HN 0.837 nan 8.190 nan 0.000 0.451 132 I N 0.388 120.945 120.570 -0.021 0.000 2.226 132 I HA -0.245 3.958 4.170 0.054 0.000 0.245 132 I C 2.683 178.802 176.117 0.003 0.000 1.100 132 I CA 1.515 62.822 61.300 0.011 0.000 1.374 132 I CB -0.578 37.450 38.000 0.046 0.000 1.057 132 I HN 0.305 nan 8.210 nan 0.000 0.413 133 A N 0.905 123.663 122.820 -0.103 0.000 1.877 133 A HA -0.219 4.133 4.320 0.054 0.000 0.216 133 A C 2.325 179.754 177.584 -0.259 0.000 1.186 133 A CA 1.648 53.471 52.037 -0.356 0.000 0.620 133 A CB -0.449 17.954 19.000 -0.995 0.000 0.822 133 A HN 0.306 nan 8.150 nan 0.000 0.443 134 K N -0.523 119.758 120.400 -0.198 0.000 2.057 134 K HA -0.102 4.250 4.320 0.054 0.000 0.207 134 K C 1.804 178.376 176.600 -0.047 0.000 1.049 134 K CA 1.334 57.552 56.287 -0.116 0.000 0.931 134 K CB -0.098 32.344 32.500 -0.095 0.000 0.714 134 K HN 0.388 nan 8.250 nan 0.000 0.440 135 E N 0.532 120.714 120.200 -0.029 0.000 2.285 135 E HA 0.012 4.394 4.350 0.054 0.000 0.194 135 E C 0.487 177.099 176.600 0.020 0.000 0.997 135 E CA 0.148 56.545 56.400 -0.004 0.000 0.845 135 E CB -0.007 29.690 29.700 -0.005 0.000 0.782 135 E HN 0.219 nan 8.360 nan 0.000 0.491 136 A N 1.850 124.696 122.820 0.044 0.000 2.483 136 A HA -0.017 4.335 4.320 0.054 0.000 0.238 136 A C 0.802 178.439 177.584 0.087 0.000 1.070 136 A CA -0.069 52.020 52.037 0.086 0.000 0.770 136 A CB 0.344 19.442 19.000 0.163 0.000 1.008 136 A HN -0.074 nan 8.150 nan 0.000 0.497 137 D N 0.637 121.085 120.400 0.080 0.000 2.162 137 D HA 0.020 4.692 4.640 0.054 0.000 0.203 137 D C 0.175 176.535 176.300 0.099 0.000 0.967 137 D CA 1.512 55.555 54.000 0.071 0.000 0.840 137 D CB 0.098 40.928 40.800 0.050 0.000 0.972 137 D HN 0.539 nan 8.370 nan 0.000 0.482 138 I N 1.312 121.962 120.570 0.134 0.000 2.448 138 I HA 0.116 4.319 4.170 0.054 0.000 0.281 138 I C -0.753 175.521 176.117 0.261 0.000 1.027 138 I CA -0.989 60.413 61.300 0.169 0.000 1.111 138 I CB 1.602 39.699 38.000 0.162 0.000 1.236 138 I HN -0.242 nan 8.210 nan 0.000 0.452 139 F N 7.943 127.954 119.950 0.102 0.000 2.471 139 F HA 0.309 4.861 4.527 0.043 0.000 0.365 139 F C -0.912 174.981 175.800 0.155 0.000 1.095 139 F CA -0.794 57.277 58.000 0.117 0.000 1.174 139 F CB 0.428 39.469 39.000 0.068 0.000 1.105 139 F HN 0.276 nan 8.300 nan 0.000 0.535 140 F N 10.027 129.874 119.950 -0.172 0.000 2.300 140 F HA 0.483 5.040 4.527 0.051 0.000 0.364 140 F C -2.353 173.188 175.800 -0.431 0.000 1.090 140 F CA -3.218 54.623 58.000 -0.265 0.000 1.200 140 F CB 0.199 39.207 39.000 0.013 0.000 1.493 140 F HN 0.334 nan 8.300 nan 0.000 0.518 141 P HA 0.168 nan 4.420 nan 0.000 0.271 141 P C -1.090 176.134 177.300 -0.127 0.000 1.216 141 P CA 0.112 62.910 63.100 -0.504 0.000 0.771 141 P CB 2.233 33.564 31.700 -0.614 0.000 0.864 142 V N 2.502 122.460 119.914 0.073 0.000 2.891 142 V HA 0.636 4.788 4.120 0.054 0.000 0.304 142 V C -0.984 175.177 176.094 0.112 0.000 1.171 142 V CA -0.105 62.264 62.300 0.115 0.000 0.943 142 V CB 2.122 34.088 31.823 0.238 0.000 1.037 142 V HN 0.946 nan 8.190 nan 0.000 0.427 143 S N 4.851 120.598 115.700 0.079 0.000 2.643 143 S HA 0.906 5.408 4.470 0.054 0.000 0.270 143 S C -1.026 173.609 174.600 0.059 0.000 1.166 143 S CA -0.176 58.070 58.200 0.076 0.000 0.815 143 S CB 1.565 64.808 63.200 0.073 0.000 1.139 143 S HN 2.131 nan 8.310 nan 0.000 0.472 144 V N -0.695 119.253 119.914 0.056 0.000 2.841 144 V HA 0.805 4.957 4.120 0.054 0.000 0.310 144 V C 0.758 176.878 176.094 0.042 0.000 1.090 144 V CA -0.027 62.301 62.300 0.046 0.000 0.930 144 V CB 1.381 33.233 31.823 0.048 0.000 1.014 144 V HN 1.457 nan 8.190 nan 0.000 0.425 145 S N 1.186 116.907 115.700 0.035 0.000 2.496 145 S HA 0.220 4.722 4.470 0.054 0.000 0.224 145 S C 0.549 175.168 174.600 0.032 0.000 0.996 145 S CA 0.682 58.902 58.200 0.032 0.000 0.927 145 S CB -0.209 63.007 63.200 0.026 0.000 0.774 145 S HN 1.022 nan 8.310 nan 0.000 0.524 146 K N 1.225 121.645 120.400 0.033 0.000 2.550 146 K HA 0.400 4.752 4.320 0.054 0.000 0.252 146 K C -1.955 174.665 176.600 0.033 0.000 0.943 146 K CA -0.201 56.105 56.287 0.031 0.000 0.806 146 K CB 1.569 34.085 32.500 0.027 0.000 1.289 146 K HN -0.074 nan 8.250 nan 0.000 0.435 147 E N 5.252 125.471 120.200 0.032 0.000 2.175 147 E HA 0.259 4.641 4.350 0.054 0.000 0.278 147 E C -1.957 174.653 176.600 0.017 0.000 0.969 147 E CA -2.114 54.304 56.400 0.031 0.000 0.796 147 E CB 1.620 31.343 29.700 0.037 0.000 1.104 147 E HN 0.443 nan 8.360 nan 0.000 0.395 148 P HA -0.141 nan 4.420 nan 0.000 0.221 148 P C -0.015 177.258 177.300 -0.044 0.000 1.150 148 P CA 0.630 63.723 63.100 -0.012 0.000 0.800 148 P CB 0.039 31.734 31.700 -0.007 0.000 0.787 149 D N 0.112 120.482 120.400 -0.050 0.000 2.443 149 D HA 0.025 4.697 4.640 0.054 0.000 0.239 149 D C -1.707 174.504 176.300 -0.149 0.000 1.136 149 D CA -1.562 52.369 54.000 -0.115 0.000 0.879 149 D CB -0.001 40.737 40.800 -0.104 0.000 1.195 149 D HN -0.063 nan 8.370 nan 0.000 0.443 150 P HA -0.121 nan 4.420 nan 0.000 0.221 150 P C 0.265 177.508 177.300 -0.094 0.000 1.145 150 P CA 0.946 63.897 63.100 -0.249 0.000 0.795 150 P CB 0.002 31.467 31.700 -0.392 0.000 0.775 151 F N -1.737 118.215 119.950 0.003 0.000 2.714 151 F HA 0.194 4.746 4.527 0.042 0.000 0.294 151 F C 0.947 176.752 175.800 0.009 0.000 1.120 151 F CA -0.786 57.217 58.000 0.006 0.000 1.398 151 F CB -1.667 37.337 39.000 0.006 0.000 1.120 151 F HN -0.087 nan 8.300 nan 0.000 0.589 155 A N 1.064 123.915 122.820 0.051 0.000 2.872 155 A HA -0.271 4.081 4.320 0.054 0.000 0.273 155 A C 1.507 179.118 177.584 0.046 0.000 1.442 155 A CA 1.512 53.579 52.037 0.050 0.000 0.801 155 A CB -2.346 16.686 19.000 0.053 0.000 1.031 155 A HN 0.656 nan 8.150 nan 0.000 0.582 156 T N -2.968 111.610 114.554 0.041 0.000 2.701 156 T HA 0.138 4.520 4.350 0.054 0.000 0.263 156 T C 1.978 176.707 174.700 0.048 0.000 1.040 156 T CA 1.783 63.908 62.100 0.041 0.000 1.147 156 T CB -0.689 68.201 68.868 0.038 0.000 0.865 156 T HN 1.733 nan 8.240 nan 0.000 0.426 157 A N 1.337 124.186 122.820 0.049 0.000 1.898 157 A HA 0.023 4.376 4.320 0.054 0.000 0.216 157 A C 2.733 180.350 177.584 0.055 0.000 1.181 157 A CA 2.109 54.177 52.037 0.052 0.000 0.620 157 A CB -1.349 17.681 19.000 0.050 0.000 0.819 157 A HN 0.578 nan 8.150 nan 0.000 0.442 158 S N -0.651 115.083 115.700 0.057 0.000 2.359 158 S HA -0.104 4.399 4.470 0.054 0.000 0.223 158 S C 1.367 176.008 174.600 0.068 0.000 1.039 158 S CA 1.779 60.018 58.200 0.065 0.000 1.042 158 S CB -0.742 62.498 63.200 0.065 0.000 0.915 158 S HN 0.592 nan 8.310 nan 0.000 0.439 162 V N 1.499 121.489 119.914 0.126 0.000 2.307 162 V HA -0.204 3.948 4.120 0.054 0.000 0.245 162 V C 2.387 178.597 176.094 0.194 0.000 1.045 162 V CA 2.299 64.708 62.300 0.182 0.000 1.024 162 V CB -0.736 31.172 31.823 0.142 0.000 0.651 162 V HN 0.593 nan 8.190 nan 0.000 0.449 163 I N 0.528 121.163 120.570 0.109 0.000 2.179 163 I HA -0.260 3.942 4.170 0.054 0.000 0.242 163 I C 2.715 178.882 176.117 0.083 0.000 1.088 163 I CA 1.602 62.948 61.300 0.077 0.000 1.357 163 I CB -0.647 37.372 38.000 0.031 0.000 1.051 163 I HN 0.295 nan 8.210 nan 0.000 0.409 164 A N 0.249 123.109 122.820 0.066 0.000 1.908 164 A HA -0.224 4.128 4.320 0.054 0.000 0.218 164 A C 2.490 180.101 177.584 0.046 0.000 1.181 164 A CA 2.329 54.393 52.037 0.045 0.000 0.627 164 A CB -0.825 18.196 19.000 0.035 0.000 0.818 164 A HN 0.411 nan 8.150 nan 0.000 0.445 165 S N -0.707 115.040 115.700 0.077 0.000 2.359 165 S HA -0.166 4.336 4.470 0.054 0.000 0.223 165 S C 1.607 176.147 174.600 -0.101 0.000 1.039 165 S CA 1.790 60.016 58.200 0.044 0.000 1.042 165 S CB -0.578 62.723 63.200 0.170 0.000 0.915 165 S HN 0.559 nan 8.310 nan 0.000 0.439 166 F N 1.798 121.730 119.950 -0.030 0.000 2.325 166 F HA -0.022 4.535 4.527 0.050 0.000 0.299 166 F C 2.200 177.912 175.800 -0.146 0.000 1.090 166 F CA 0.642 58.568 58.000 -0.124 0.000 1.392 166 F CB -0.418 38.445 39.000 -0.229 0.000 1.053 166 F HN 0.086 nan 8.300 nan 0.000 0.521 167 D N 0.378 120.794 120.400 0.026 0.000 2.104 167 D HA -0.199 4.473 4.640 0.054 0.000 0.194 167 D C 2.378 178.667 176.300 -0.019 0.000 0.994 167 D CA 1.548 55.538 54.000 -0.016 0.000 0.830 167 D CB -0.625 40.174 40.800 -0.003 0.000 0.959 167 D HN 0.237 nan 8.370 nan 0.000 0.452 168 A N 0.572 123.382 122.820 -0.016 0.000 1.902 168 A HA -0.146 4.206 4.320 0.054 0.000 0.217 168 A C 2.572 180.147 177.584 -0.016 0.000 1.181 168 A CA 1.366 53.394 52.037 -0.016 0.000 0.623 168 A CB -0.815 18.174 19.000 -0.020 0.000 0.818 168 A HN 0.145 nan 8.150 nan 0.000 0.443 169 V N 0.275 120.167 119.914 -0.035 0.000 2.255 169 V HA -0.314 3.838 4.120 0.054 0.000 0.247 169 V C 2.447 178.561 176.094 0.034 0.000 1.051 169 V CA 2.292 64.589 62.300 -0.005 0.000 1.018 169 V CB -0.708 31.104 31.823 -0.018 0.000 0.641 169 V HN 0.590 nan 8.190 nan 0.000 0.445 170 I N -0.521 120.051 120.570 0.003 0.000 2.226 170 I HA -0.199 4.003 4.170 0.054 0.000 0.245 170 I C 2.351 178.471 176.117 0.005 0.000 1.100 170 I CA 1.174 62.465 61.300 -0.016 0.000 1.374 170 I CB -0.400 37.505 38.000 -0.158 0.000 1.057 170 I HN 0.143 nan 8.210 nan 0.000 0.413 171 V N -0.041 119.876 119.914 0.005 0.000 2.407 171 V HA -0.331 3.822 4.120 0.054 0.000 0.248 171 V C 2.549 178.671 176.094 0.046 0.000 1.055 171 V CA 1.847 64.162 62.300 0.024 0.000 1.049 171 V CB -0.467 31.365 31.823 0.015 0.000 0.662 171 V HN 0.652 nan 8.190 nan 0.000 0.455 172 C N -0.659 118.668 119.300 0.045 0.000 2.446 172 C HA 0.069 4.561 4.460 0.054 0.000 0.277 172 C C 1.666 176.724 174.990 0.112 0.000 1.275 172 C CA -0.136 58.924 59.018 0.070 0.000 1.727 172 C CB -1.028 26.742 27.740 0.050 0.000 2.010 172 C HN 0.418 nan 8.230 nan 0.000 0.486 179 Y N 3.034 123.378 120.300 0.073 0.000 2.610 179 Y HA 0.153 4.736 4.550 0.056 0.000 0.332 179 Y C 0.794 176.734 175.900 0.067 0.000 1.201 179 Y CA 0.206 58.356 58.100 0.084 0.000 1.465 179 Y CB 0.432 38.956 38.460 0.106 0.000 1.283 179 Y HN 0.198 nan 8.280 nan 0.000 0.563 180 T N 2.885 117.167 114.554 -0.453 0.000 2.950 180 T HA 0.368 4.750 4.350 0.054 0.000 0.288 180 T C 0.727 175.171 174.700 -0.428 0.000 1.035 180 T CA -1.024 60.881 62.100 -0.326 0.000 1.028 180 T CB 1.725 70.485 68.868 -0.181 0.000 1.109 180 T HN 0.625 nan 8.240 nan 0.000 0.514 181 K N 0.776 121.047 120.400 -0.214 0.000 2.097 181 K HA -0.084 4.268 4.320 0.054 0.000 0.206 181 K C 2.399 178.973 176.600 -0.042 0.000 1.049 181 K CA 1.164 57.370 56.287 -0.135 0.000 0.933 181 K CB -0.328 32.104 32.500 -0.114 0.000 0.717 181 K HN 0.704 nan 8.250 nan 0.000 0.442 182 E N 1.195 121.355 120.200 -0.067 0.000 2.058 182 E HA -0.204 4.179 4.350 0.054 0.000 0.194 182 E C 2.158 178.749 176.600 -0.014 0.000 0.997 182 E CA 1.218 57.603 56.400 -0.025 0.000 0.801 182 E CB -0.377 29.303 29.700 -0.032 0.000 0.746 182 E HN 0.494 nan 8.360 nan 0.000 0.450 183 Q N -1.134 118.608 119.800 -0.097 0.000 2.096 183 Q HA -0.129 4.243 4.340 0.054 0.000 0.204 183 Q C 2.077 178.115 176.000 0.064 0.000 0.982 183 Q CA 1.756 57.520 55.803 -0.064 0.000 0.850 183 Q CB -0.337 28.282 28.738 -0.197 0.000 0.901 183 Q HN 0.456 nan 8.270 nan 0.000 0.422 184 F N 1.328 121.199 119.950 -0.133 0.000 2.102 184 F HA -0.249 4.309 4.527 0.053 0.000 0.298 184 F C 2.548 178.464 175.800 0.194 0.000 1.105 184 F CA 1.677 59.761 58.000 0.141 0.000 1.239 184 F CB -0.357 38.650 39.000 0.012 0.000 0.991 184 F HN 0.064 nan 8.300 nan 0.000 0.474 185 S N -0.517 115.370 115.700 0.312 0.000 2.399 185 S HA -0.162 4.340 4.470 0.054 0.000 0.231 185 S C 2.033 176.695 174.600 0.103 0.000 1.022 185 S CA 1.348 59.677 58.200 0.214 0.000 0.983 185 S CB -1.272 62.018 63.200 0.150 0.000 0.803 185 S HN 0.207 nan 8.310 nan 0.000 0.480 186 V N 3.092 123.049 119.914 0.071 0.000 2.332 186 V HA -0.129 4.023 4.120 0.054 0.000 0.248 186 V C 2.404 178.492 176.094 -0.010 0.000 1.055 186 V CA 2.056 64.374 62.300 0.030 0.000 1.038 186 V CB -0.824 31.017 31.823 0.030 0.000 0.651 186 V HN 0.828 nan 8.190 nan 0.000 0.450 187 I N -2.942 117.601 120.570 -0.045 0.000 3.883 187 I HA 0.167 4.369 4.170 0.054 0.000 0.326 187 I C 0.943 176.818 176.117 -0.403 0.000 1.283 187 I CA 0.606 61.795 61.300 -0.185 0.000 1.161 187 I CB -0.273 37.614 38.000 -0.188 0.000 1.012 187 I HN 0.266 nan 8.210 nan 0.000 0.421 188 H N 2.439 121.370 119.070 -0.232 0.000 2.500 188 H HA 0.337 4.925 4.556 0.053 0.000 0.243 188 H C -1.562 173.731 175.328 -0.058 0.000 1.318 188 H CA -1.173 54.745 56.048 -0.217 0.000 1.077 188 H CB 0.019 29.502 29.762 -0.466 0.000 1.748 188 H HN 0.262 nan 8.280 nan 0.000 0.556 189 P HA 0.082 nan 4.420 nan 0.000 0.229 189 P C 0.904 178.236 177.300 0.053 0.000 1.160 189 P CA 1.085 64.214 63.100 0.048 0.000 0.777 189 P CB 0.682 32.393 31.700 0.019 0.000 0.814 190 G N 0.000 108.828 108.800 0.047 0.000 5.446 190 G HA2 0.000 3.992 3.960 0.054 0.000 0.244 190 G HA3 0.000 3.992 3.960 0.054 0.000 0.244 190 G CA 0.000 45.128 45.100 0.047 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925