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 2z77_1_B DATA FIRST_RESID 5 DATA SEQUENCE TQSPALIASQ SSWRCVQAHD REGWLALMAD DVVIEDPIGK SVTNPDGSGI DATA SEQUENCE KGKEAVGAFF DTHIAANRLT VTCEETFPSS SPDEIAHILV LHSEFDGGFT DATA SEQUENCE SEVRGVFTYR VNKAGLITNM RGYWNLDMMT F 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.693 174.700 -0.011 0.000 1.109 5 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 5 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 6 Q N 1.711 121.502 119.800 -0.015 0.000 2.428 6 Q HA 0.323 4.664 4.340 0.001 0.000 0.276 6 Q C 0.918 176.907 176.000 -0.019 0.000 1.059 6 Q CA -0.109 55.684 55.803 -0.017 0.000 0.923 6 Q CB 0.489 29.212 28.738 -0.026 0.000 1.283 6 Q HN 0.777 nan 8.270 nan 0.000 0.447 7 S N 1.378 117.068 115.700 -0.016 0.000 2.593 7 S HA 0.133 4.604 4.470 0.001 0.000 0.269 7 S C -1.966 172.617 174.600 -0.028 0.000 1.334 7 S CA -1.290 56.901 58.200 -0.015 0.000 1.015 7 S CB 0.846 64.044 63.200 -0.004 0.000 0.912 7 S HN 0.369 nan 8.310 nan 0.000 0.541 8 P HA -0.082 nan 4.420 nan 0.000 0.216 8 P C 1.528 178.803 177.300 -0.042 0.000 1.150 8 P CA 1.937 65.017 63.100 -0.034 0.000 0.843 8 P CB -0.235 31.452 31.700 -0.021 0.000 0.787 9 A N -0.913 121.894 122.820 -0.021 0.000 1.898 9 A HA -0.159 4.162 4.320 0.001 0.000 0.216 9 A C 2.124 179.667 177.584 -0.068 0.000 1.181 9 A CA 1.346 53.374 52.037 -0.015 0.000 0.620 9 A CB -1.575 17.445 19.000 0.033 0.000 0.819 9 A HN 0.146 nan 8.150 nan 0.000 0.442 10 L N -0.047 121.144 121.223 -0.053 0.000 2.056 10 L HA -0.032 4.309 4.340 0.001 0.000 0.207 10 L C 2.219 178.979 176.870 -0.184 0.000 1.078 10 L CA 1.500 56.296 54.840 -0.074 0.000 0.749 10 L CB -0.463 41.584 42.059 -0.020 0.000 0.901 10 L HN 0.428 nan 8.230 nan 0.000 0.433 11 I N -0.481 120.003 120.570 -0.143 0.000 2.163 11 I HA -0.353 3.818 4.170 0.001 0.000 0.243 11 I C 2.542 178.519 176.117 -0.233 0.000 1.085 11 I CA 1.353 62.556 61.300 -0.161 0.000 1.347 11 I CB -0.582 37.356 38.000 -0.103 0.000 1.044 11 I HN 0.363 nan 8.210 nan 0.000 0.408 12 A N -0.018 122.670 122.820 -0.219 0.000 1.898 12 A HA -0.180 4.141 4.320 0.001 0.000 0.216 12 A C 2.479 179.808 177.584 -0.426 0.000 1.181 12 A CA 2.139 54.033 52.037 -0.240 0.000 0.620 12 A CB -0.697 18.218 19.000 -0.142 0.000 0.819 12 A HN 0.404 nan 8.150 nan 0.000 0.442 13 S N -0.166 115.149 115.700 -0.642 0.000 2.348 13 S HA -0.211 4.260 4.470 0.001 0.000 0.221 13 S C 2.126 175.655 174.600 -1.785 0.000 1.033 13 S CA 1.520 58.979 58.200 -1.234 0.000 1.010 13 S CB -0.436 62.108 63.200 -1.095 0.000 0.891 13 S HN 0.674 nan 8.310 nan 0.000 0.442 14 Q N 0.891 119.838 119.800 -1.422 0.000 2.096 14 Q HA -0.080 4.261 4.340 0.001 0.000 0.204 14 Q C 2.427 178.042 176.000 -0.642 0.000 0.982 14 Q CA 1.537 56.635 55.803 -1.174 0.000 0.850 14 Q CB -0.276 28.151 28.738 -0.517 0.000 0.901 14 Q HN 0.428 nan 8.270 nan 0.000 0.422 15 S N 0.738 116.174 115.700 -0.440 0.000 2.382 15 S HA -0.152 4.319 4.470 0.001 0.000 0.228 15 S C 2.159 176.684 174.600 -0.125 0.000 1.027 15 S CA 1.315 59.385 58.200 -0.216 0.000 0.991 15 S CB -0.240 62.862 63.200 -0.164 0.000 0.823 15 S HN 0.533 nan 8.310 nan 0.000 0.469 16 S N 0.895 116.463 115.700 -0.220 0.000 2.383 16 S HA -0.098 4.373 4.470 0.001 0.000 0.227 16 S C 1.624 176.403 174.600 0.297 0.000 1.026 16 S CA 0.837 59.096 58.200 0.099 0.000 0.981 16 S CB -0.653 62.612 63.200 0.110 0.000 0.818 16 S HN 0.695 nan 8.310 nan 0.000 0.472 17 W N 1.917 123.299 121.300 0.137 0.000 2.418 17 W HA 0.277 4.938 4.660 0.001 0.000 0.292 17 W C 2.734 179.286 176.519 0.055 0.000 1.213 17 W CA 0.098 57.487 57.345 0.073 0.000 1.283 17 W CB -1.177 28.268 29.460 -0.024 0.000 1.119 17 W HN 0.379 nan 8.180 nan 0.000 0.542 18 R N 0.366 120.981 120.500 0.192 0.000 2.073 18 R HA -0.158 4.182 4.340 0.001 0.000 0.234 18 R C 2.298 178.674 176.300 0.127 0.000 1.134 18 R CA 2.408 58.577 56.100 0.115 0.000 0.952 18 R CB -0.688 29.643 30.300 0.052 0.000 0.850 18 R HN 0.030 nan 8.270 nan 0.000 0.433 19 C N -0.356 119.059 119.300 0.193 0.000 2.413 19 C HA -0.068 4.393 4.460 0.001 0.000 0.276 19 C C 2.640 177.807 174.990 0.295 0.000 1.248 19 C CA 0.539 59.712 59.018 0.259 0.000 1.742 19 C CB -0.659 27.313 27.740 0.387 0.000 2.017 19 C HN 0.376 nan 8.230 nan 0.000 0.481 20 V N 0.479 120.572 119.914 0.299 0.000 2.343 20 V HA -0.259 3.862 4.120 0.001 0.000 0.247 20 V C 2.499 178.549 176.094 -0.074 0.000 1.051 20 V CA 1.872 64.243 62.300 0.118 0.000 1.036 20 V CB -0.725 31.136 31.823 0.062 0.000 0.654 20 V HN 0.632 nan 8.190 nan 0.000 0.451 21 Q N -0.499 119.273 119.800 -0.048 0.000 2.245 21 Q HA 0.015 4.356 4.340 0.001 0.000 0.201 21 Q C 2.145 177.957 176.000 -0.314 0.000 0.955 21 Q CA 1.328 57.023 55.803 -0.179 0.000 0.870 21 Q CB -0.183 28.516 28.738 -0.064 0.000 0.945 21 Q HN 0.651 nan 8.270 nan 0.000 0.461 22 A N 0.098 122.832 122.820 -0.144 0.000 2.251 22 A HA -0.021 4.300 4.320 0.001 0.000 0.209 22 A C -0.388 177.195 177.584 -0.002 0.000 1.187 22 A CA 0.051 52.042 52.037 -0.077 0.000 0.823 22 A CB -0.562 18.454 19.000 0.027 0.000 0.846 22 A HN 0.523 nan 8.150 nan 0.000 0.486 23 H N -0.432 118.728 119.070 0.151 0.000 2.626 23 H HA -0.173 4.384 4.556 0.001 0.000 0.317 23 H C -0.452 175.053 175.328 0.296 0.000 1.140 23 H CA 0.751 56.942 56.048 0.238 0.000 1.134 23 H CB -1.195 28.633 29.762 0.110 0.000 1.486 23 H HN 0.492 nan 8.280 nan 0.000 0.417 24 D N 0.245 120.846 120.400 0.336 0.000 2.499 24 D HA 0.143 4.784 4.640 0.001 0.000 0.225 24 D C 1.290 177.517 176.300 -0.121 0.000 1.124 24 D CA -0.482 53.597 54.000 0.132 0.000 0.938 24 D CB 0.351 41.212 40.800 0.103 0.000 1.014 24 D HN 0.470 nan 8.370 nan 0.000 0.517 25 R N 2.492 122.823 120.500 -0.281 0.000 2.081 25 R HA -0.118 4.223 4.340 0.001 0.000 0.235 25 R C 1.220 177.363 176.300 -0.262 0.000 1.131 25 R CA 1.342 57.029 56.100 -0.688 0.000 0.960 25 R CB 0.275 30.373 30.300 -0.337 0.000 0.856 25 R HN 0.389 nan 8.270 nan 0.000 0.436 26 E N -1.022 119.119 120.200 -0.097 0.000 2.107 26 E HA -0.082 4.269 4.350 0.001 0.000 0.191 26 E C 1.829 178.418 176.600 -0.018 0.000 0.982 26 E CA 1.009 57.388 56.400 -0.036 0.000 0.809 26 E CB -0.136 29.557 29.700 -0.011 0.000 0.756 26 E HN 0.570 nan 8.360 nan 0.000 0.459 27 G N 0.289 109.087 108.800 -0.004 0.000 2.418 27 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 27 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 27 G C 1.171 176.099 174.900 0.046 0.000 1.158 27 G CA 0.583 45.696 45.100 0.022 0.000 0.771 27 G HN 0.307 nan 8.290 nan 0.000 0.545 28 W N 1.091 122.283 121.300 -0.180 0.000 2.379 28 W HA 0.103 4.763 4.660 0.001 0.000 0.307 28 W C 2.415 178.867 176.519 -0.112 0.000 1.200 28 W CA 0.990 58.242 57.345 -0.155 0.000 1.297 28 W CB -0.266 28.993 29.460 -0.334 0.000 1.140 28 W HN 0.110 nan 8.180 nan 0.000 0.507 29 L N 0.277 121.515 121.223 0.025 0.000 2.093 29 L HA -0.148 4.193 4.340 0.001 0.000 0.208 29 L C 2.584 179.387 176.870 -0.111 0.000 1.085 29 L CA 1.186 55.986 54.840 -0.066 0.000 0.755 29 L CB -1.322 40.748 42.059 0.019 0.000 0.904 29 L HN 0.023 nan 8.230 nan 0.000 0.435 30 A N -0.020 122.754 122.820 -0.077 0.000 2.131 30 A HA -0.127 4.194 4.320 0.001 0.000 0.220 30 A C 2.166 179.685 177.584 -0.108 0.000 1.158 30 A CA 1.202 53.194 52.037 -0.075 0.000 0.665 30 A CB -0.594 18.378 19.000 -0.048 0.000 0.795 30 A HN 0.424 nan 8.150 nan 0.000 0.460 31 L N -0.689 120.433 121.223 -0.169 0.000 2.478 31 L HA 0.054 4.395 4.340 0.001 0.000 0.223 31 L C 0.401 177.148 176.870 -0.205 0.000 1.140 31 L CA -0.035 54.687 54.840 -0.197 0.000 0.842 31 L CB -0.262 41.632 42.059 -0.275 0.000 0.953 31 L HN 0.340 nan 8.230 nan 0.000 0.452 32 M N 0.172 119.640 119.600 -0.221 0.000 2.363 32 M HA 0.394 4.875 4.480 0.001 0.000 0.343 32 M C 0.259 176.486 176.300 -0.122 0.000 1.165 32 M CA -0.520 54.658 55.300 -0.204 0.000 1.046 32 M CB 1.161 33.606 32.600 -0.259 0.000 1.648 32 M HN -0.100 nan 8.290 nan 0.000 0.452 33 A N 1.987 124.750 122.820 -0.096 0.000 2.366 33 A HA 0.178 4.499 4.320 0.001 0.000 0.249 33 A C 0.829 178.377 177.584 -0.060 0.000 1.084 33 A CA -0.297 51.701 52.037 -0.065 0.000 0.794 33 A CB 0.181 19.151 19.000 -0.050 0.000 1.034 33 A HN 0.878 nan 8.150 nan 0.000 0.491 34 D N 0.409 120.784 120.400 -0.043 0.000 2.178 34 D HA -0.142 4.499 4.640 0.001 0.000 0.201 34 D C 0.685 176.966 176.300 -0.031 0.000 0.980 34 D CA 1.762 55.743 54.000 -0.032 0.000 0.842 34 D CB -0.028 40.758 40.800 -0.023 0.000 0.948 34 D HN 0.769 nan 8.370 nan 0.000 0.472 35 D N 0.566 120.946 120.400 -0.033 0.000 2.325 35 D HA -0.044 4.597 4.640 0.001 0.000 0.225 35 D C 0.749 177.024 176.300 -0.041 0.000 1.096 35 D CA -0.304 53.678 54.000 -0.031 0.000 0.844 35 D CB -0.430 40.355 40.800 -0.025 0.000 0.925 35 D HN -0.110 nan 8.370 nan 0.000 0.513 36 V N 0.784 120.665 119.914 -0.055 0.000 2.752 36 V HA -0.029 4.092 4.120 0.001 0.000 0.306 36 V C -0.235 175.815 176.094 -0.074 0.000 1.099 36 V CA 0.312 62.567 62.300 -0.075 0.000 1.240 36 V CB 0.815 32.572 31.823 -0.110 0.000 0.887 36 V HN 0.091 nan 8.190 nan 0.000 0.499 37 V N 8.305 128.171 119.914 -0.081 0.000 2.487 37 V HA 0.489 4.610 4.120 0.001 0.000 0.298 37 V C -0.052 175.968 176.094 -0.123 0.000 1.028 37 V CA -0.485 61.761 62.300 -0.090 0.000 0.860 37 V CB 1.728 33.509 31.823 -0.071 0.000 0.991 37 V HN 0.704 nan 8.190 nan 0.000 0.427 38 I N 4.070 124.540 120.570 -0.167 0.000 2.362 38 I HA 0.429 4.600 4.170 0.001 0.000 0.289 38 I C -0.017 175.978 176.117 -0.203 0.000 0.994 38 I CA -0.295 60.873 61.300 -0.221 0.000 1.158 38 I CB 1.686 39.449 38.000 -0.395 0.000 1.315 38 I HN 0.648 nan 8.210 nan 0.000 0.451 39 E N 4.943 125.055 120.200 -0.147 0.000 2.267 39 E HA 0.175 4.526 4.350 0.001 0.000 0.241 39 E C -1.150 175.394 176.600 -0.095 0.000 0.950 39 E CA -0.287 56.031 56.400 -0.136 0.000 0.776 39 E CB 0.926 30.527 29.700 -0.166 0.000 1.207 39 E HN 0.353 nan 8.360 nan 0.000 0.436 40 D N 3.752 124.157 120.400 0.008 0.000 2.434 40 D HA 0.190 4.831 4.640 0.001 0.000 0.275 40 D C -2.524 173.896 176.300 0.200 0.000 1.172 40 D CA -2.172 51.982 54.000 0.256 0.000 0.916 40 D CB 0.960 42.088 40.800 0.547 0.000 1.041 40 D HN 0.142 nan 8.370 nan 0.000 0.501 41 P HA 0.385 nan 4.420 nan 0.000 0.287 41 P C 0.154 177.199 177.300 -0.426 0.000 1.296 41 P CA -0.751 61.945 63.100 -0.674 0.000 0.811 41 P CB 1.469 32.292 31.700 -1.462 0.000 1.211 42 I N -0.002 120.288 120.570 -0.465 0.000 2.618 42 I HA 0.353 4.524 4.170 0.001 0.000 0.284 42 I C 1.244 177.178 176.117 -0.305 0.000 1.146 42 I CA 1.435 62.514 61.300 -0.369 0.000 1.425 42 I CB -0.945 36.774 38.000 -0.469 0.000 1.383 42 I HN 0.719 nan 8.210 nan 0.000 0.562 43 G N 5.244 113.918 108.800 -0.211 0.000 2.707 43 G HA2 -0.160 3.801 3.960 0.001 0.000 0.686 43 G HA3 -0.160 3.801 3.960 0.001 0.000 0.686 43 G C -0.657 174.154 174.900 -0.149 0.000 1.315 43 G CA -1.012 43.992 45.100 -0.161 0.000 0.832 43 G HN 0.594 nan 8.290 nan 0.000 0.573 44 K N 0.379 120.718 120.400 -0.103 0.000 2.416 44 K HA 0.508 4.829 4.320 0.001 0.000 0.283 44 K C 0.399 176.947 176.600 -0.088 0.000 1.037 44 K CA 0.791 57.033 56.287 -0.075 0.000 0.995 44 K CB 1.136 33.609 32.500 -0.045 0.000 0.938 44 K HN 0.696 nan 8.250 nan 0.000 0.475 45 S N 0.592 116.252 115.700 -0.066 0.000 2.703 45 S HA 0.132 4.603 4.470 0.001 0.000 0.273 45 S C 0.964 175.578 174.600 0.023 0.000 1.178 45 S CA -0.510 57.660 58.200 -0.049 0.000 0.838 45 S CB 0.714 63.813 63.200 -0.167 0.000 1.178 45 S HN 0.324 nan 8.310 nan 0.000 0.494 46 V N 0.929 120.889 119.914 0.077 0.000 2.392 46 V HA -0.065 4.056 4.120 0.001 0.000 0.249 46 V C 2.035 178.210 176.094 0.135 0.000 1.059 46 V CA 2.433 64.792 62.300 0.099 0.000 1.051 46 V CB -2.073 29.817 31.823 0.112 0.000 0.658 46 V HN 0.988 nan 8.190 nan 0.000 0.455 47 T N -2.985 111.692 114.554 0.205 0.000 3.107 47 T HA 0.176 4.527 4.350 0.001 0.000 0.249 47 T C 0.767 175.627 174.700 0.268 0.000 1.096 47 T CA 0.561 62.857 62.100 0.327 0.000 1.012 47 T CB -0.366 68.835 68.868 0.556 0.000 0.977 47 T HN 0.456 nan 8.240 nan 0.000 0.527 48 N N 1.257 120.029 118.700 0.120 0.000 2.711 48 N HA 0.334 5.074 4.740 0.001 0.000 0.263 48 N C -2.630 172.894 175.510 0.023 0.000 1.667 48 N CA -2.023 51.058 53.050 0.053 0.000 0.785 48 N CB 1.446 39.915 38.487 -0.030 0.000 1.231 48 N HN -0.020 nan 8.380 nan 0.000 0.503 49 P HA -0.097 nan 4.420 nan 0.000 0.215 49 P C 0.652 177.957 177.300 0.008 0.000 1.153 49 P CA 1.295 64.412 63.100 0.028 0.000 0.853 49 P CB 0.228 31.953 31.700 0.041 0.000 0.788 50 D N -2.002 118.402 120.400 0.007 0.000 2.340 50 D HA 0.074 4.715 4.640 0.001 0.000 0.220 50 D C 1.470 177.757 176.300 -0.021 0.000 1.039 50 D CA 0.674 54.671 54.000 -0.005 0.000 0.866 50 D CB -1.010 39.789 40.800 -0.001 0.000 0.913 50 D HN 0.233 nan 8.370 nan 0.000 0.523 51 G N 0.219 109.000 108.800 -0.032 0.000 2.184 51 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 51 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 51 G C 0.992 175.855 174.900 -0.062 0.000 0.975 51 G CA 0.856 45.922 45.100 -0.056 0.000 0.642 51 G HN 0.804 nan 8.290 nan 0.000 0.536 52 S N -0.269 115.403 115.700 -0.047 0.000 2.554 52 S HA 0.564 5.034 4.470 0.001 0.000 0.226 52 S C 1.426 175.993 174.600 -0.055 0.000 0.980 52 S CA 0.882 59.053 58.200 -0.050 0.000 0.939 52 S CB 0.754 63.932 63.200 -0.036 0.000 0.832 52 S HN 2.465 nan 8.310 nan 0.000 0.486 53 G N 1.148 109.915 108.800 -0.056 0.000 2.757 53 G HA2 -0.113 3.848 3.960 0.001 0.000 0.638 53 G HA3 -0.113 3.848 3.960 0.001 0.000 0.638 53 G C -0.861 174.007 174.900 -0.053 0.000 1.344 53 G CA -0.558 44.500 45.100 -0.070 0.000 0.855 53 G HN 0.512 nan 8.290 nan 0.000 0.537 54 I N 1.012 121.530 120.570 -0.086 0.000 2.339 54 I HA 0.394 4.564 4.170 0.001 0.000 0.290 54 I C 0.403 176.480 176.117 -0.068 0.000 0.994 54 I CA -0.432 60.829 61.300 -0.065 0.000 1.191 54 I CB 1.565 39.498 38.000 -0.111 0.000 1.343 54 I HN 0.317 nan 8.210 nan 0.000 0.458 55 K N 5.289 125.671 120.400 -0.029 0.000 2.307 55 K HA 0.746 5.066 4.320 0.001 0.000 0.263 55 K C -0.074 176.520 176.600 -0.010 0.000 0.973 55 K CA -0.675 55.595 56.287 -0.028 0.000 0.846 55 K CB 1.994 34.482 32.500 -0.022 0.000 1.100 55 K HN 0.857 nan 8.250 nan 0.000 0.438 56 G N 2.124 110.913 108.800 -0.019 0.000 2.690 56 G HA2 -0.218 3.742 3.960 0.001 0.000 0.686 56 G HA3 -0.218 3.742 3.960 0.001 0.000 0.686 56 G C 0.189 175.096 174.900 0.011 0.000 1.277 56 G CA -0.691 44.405 45.100 -0.006 0.000 0.799 56 G HN 0.634 nan 8.290 nan 0.000 0.613 57 K N 0.355 120.760 120.400 0.009 0.000 2.026 57 K HA -0.091 4.229 4.320 0.001 0.000 0.208 57 K C 2.394 179.039 176.600 0.074 0.000 1.048 57 K CA 2.063 58.366 56.287 0.027 0.000 0.929 57 K CB -0.112 32.392 32.500 0.006 0.000 0.713 57 K HN 0.599 nan 8.250 nan 0.000 0.439 58 E N 0.340 120.577 120.200 0.062 0.000 2.049 58 E HA -0.224 4.127 4.350 0.001 0.000 0.198 58 E C 1.871 178.537 176.600 0.111 0.000 1.007 58 E CA 1.738 58.185 56.400 0.078 0.000 0.809 58 E CB -0.144 29.590 29.700 0.056 0.000 0.749 58 E HN 0.370 nan 8.360 nan 0.000 0.450 59 A N 0.051 122.931 122.820 0.099 0.000 1.929 59 A HA -0.102 4.219 4.320 0.001 0.000 0.216 59 A C 2.402 180.100 177.584 0.191 0.000 1.176 59 A CA 1.102 53.212 52.037 0.123 0.000 0.628 59 A CB -0.366 18.682 19.000 0.080 0.000 0.816 59 A HN 0.157 nan 8.150 nan 0.000 0.444 60 V N -0.128 119.896 119.914 0.184 0.000 2.548 60 V HA -0.109 4.012 4.120 0.001 0.000 0.249 60 V C 2.771 179.191 176.094 0.544 0.000 1.055 60 V CA 1.509 63.994 62.300 0.309 0.000 1.065 60 V CB -1.276 30.640 31.823 0.155 0.000 0.681 60 V HN 0.596 nan 8.190 nan 0.000 0.462 61 G N 0.289 109.313 108.800 0.374 0.000 2.491 61 G HA2 -0.313 3.647 3.960 0.001 0.000 0.218 61 G HA3 -0.313 3.647 3.960 0.001 0.000 0.218 61 G C 1.794 176.883 174.900 0.315 0.000 1.180 61 G CA 1.271 46.565 45.100 0.324 0.000 0.774 61 G HN 0.602 nan 8.290 nan 0.000 0.562 62 A N 0.225 123.202 122.820 0.262 0.000 1.908 62 A HA 0.016 4.337 4.320 0.001 0.000 0.218 62 A C 2.200 179.948 177.584 0.272 0.000 1.181 62 A CA 1.740 53.913 52.037 0.227 0.000 0.627 62 A CB -0.592 18.519 19.000 0.185 0.000 0.818 62 A HN 0.460 nan 8.150 nan 0.000 0.445 63 F N -0.570 119.478 119.950 0.163 0.000 2.069 63 F HA -0.217 4.310 4.527 0.001 0.000 0.298 63 F C 1.957 177.765 175.800 0.014 0.000 1.113 63 F CA 2.212 60.278 58.000 0.110 0.000 1.214 63 F CB -0.533 38.531 39.000 0.107 0.000 0.978 63 F HN 0.286 nan 8.300 nan 0.000 0.474 64 F N 1.597 121.521 119.950 -0.044 0.000 2.087 64 F HA -0.313 4.215 4.527 0.001 0.000 0.299 64 F C 2.238 177.918 175.800 -0.201 0.000 1.100 64 F CA 2.319 60.083 58.000 -0.394 0.000 1.226 64 F CB -0.702 38.020 39.000 -0.463 0.000 0.983 64 F HN 0.022 nan 8.300 nan 0.000 0.479 65 D N -0.442 120.038 120.400 0.135 0.000 2.104 65 D HA -0.199 4.441 4.640 0.001 0.000 0.194 65 D C 2.450 178.736 176.300 -0.023 0.000 0.994 65 D CA 2.404 56.447 54.000 0.071 0.000 0.830 65 D CB -1.195 39.679 40.800 0.124 0.000 0.959 65 D HN 0.461 nan 8.370 nan 0.000 0.452 66 T N -1.600 112.963 114.554 0.015 0.000 2.881 66 T HA -0.170 4.181 4.350 0.001 0.000 0.270 66 T C 1.699 176.363 174.700 -0.060 0.000 1.068 66 T CA 1.231 63.334 62.100 0.006 0.000 1.131 66 T CB -0.388 68.517 68.868 0.061 0.000 0.871 66 T HN 0.131 nan 8.240 nan 0.000 0.479 67 H N 1.235 120.100 119.070 -0.342 0.000 2.448 67 H HA 0.327 4.884 4.556 0.001 0.000 0.292 67 H C 2.092 177.247 175.328 -0.290 0.000 1.035 67 H CA 1.173 57.009 56.048 -0.354 0.000 1.349 67 H CB -0.221 29.201 29.762 -0.567 0.000 1.425 67 H HN 0.680 nan 8.280 nan 0.000 0.539 68 I N -2.652 117.766 120.570 -0.253 0.000 3.783 68 I HA 0.394 4.565 4.170 0.001 0.000 0.310 68 I C 0.891 176.925 176.117 -0.138 0.000 1.274 68 I CA -0.242 60.916 61.300 -0.237 0.000 1.294 68 I CB 0.128 37.904 38.000 -0.374 0.000 1.051 68 I HN -0.021 nan 8.210 nan 0.000 0.435 69 A N 2.028 124.789 122.820 -0.098 0.000 2.524 69 A HA 0.478 4.799 4.320 0.001 0.000 0.250 69 A C 1.477 179.060 177.584 -0.002 0.000 1.078 69 A CA 0.467 52.471 52.037 -0.054 0.000 0.761 69 A CB -0.454 18.525 19.000 -0.034 0.000 1.012 69 A HN 1.414 nan 8.150 nan 0.000 0.500 70 A N 2.240 125.053 122.820 -0.011 0.000 2.816 70 A HA -0.191 4.130 4.320 0.001 0.000 0.270 70 A C 0.334 177.972 177.584 0.091 0.000 1.413 70 A CA 1.314 53.374 52.037 0.038 0.000 0.866 70 A CB -2.348 16.689 19.000 0.062 0.000 1.032 70 A HN 1.277 nan 8.150 nan 0.000 0.642 71 N N -0.229 118.479 118.700 0.013 0.000 2.258 71 N HA 0.509 5.250 4.740 0.001 0.000 0.299 71 N C -0.325 175.121 175.510 -0.106 0.000 1.047 71 N CA -0.888 52.117 53.050 -0.075 0.000 0.814 71 N CB 1.035 39.466 38.487 -0.094 0.000 1.413 71 N HN 0.376 nan 8.380 nan 0.000 0.478 72 R N 2.733 123.135 120.500 -0.164 0.000 2.755 72 R HA 0.304 4.645 4.340 0.001 0.000 0.268 72 R C -0.420 175.787 176.300 -0.156 0.000 1.295 72 R CA -0.896 55.150 56.100 -0.090 0.000 1.379 72 R CB 0.132 30.400 30.300 -0.054 0.000 1.170 72 R HN 0.242 nan 8.270 nan 0.000 0.584 73 L N 3.013 124.152 121.223 -0.140 0.000 2.315 73 L HA 0.154 4.495 4.340 0.001 0.000 0.283 73 L C 0.063 176.867 176.870 -0.110 0.000 1.089 73 L CA 0.384 55.123 54.840 -0.167 0.000 0.833 73 L CB 1.087 43.041 42.059 -0.175 0.000 1.170 73 L HN 0.595 nan 8.230 nan 0.000 0.442 74 T N 2.220 116.726 114.554 -0.080 0.000 2.855 74 T HA 0.718 5.069 4.350 0.001 0.000 0.281 74 T C -0.484 174.159 174.700 -0.096 0.000 1.007 74 T CA -0.807 61.252 62.100 -0.069 0.000 1.009 74 T CB 1.585 70.424 68.868 -0.048 0.000 0.983 74 T HN 0.270 nan 8.240 nan 0.000 0.455 75 V N 3.271 123.114 119.914 -0.118 0.000 2.349 75 V HA 0.445 4.566 4.120 0.001 0.000 0.284 75 V C -0.052 175.866 176.094 -0.293 0.000 1.014 75 V CA -0.695 61.479 62.300 -0.210 0.000 0.826 75 V CB 1.213 32.937 31.823 -0.165 0.000 1.009 75 V HN 1.140 nan 8.190 nan 0.000 0.431 76 T N 3.360 117.730 114.554 -0.307 0.000 2.770 76 T HA 0.229 4.579 4.350 0.001 0.000 0.283 76 T C -0.191 174.266 174.700 -0.405 0.000 0.988 76 T CA -0.265 61.656 62.100 -0.298 0.000 0.957 76 T CB 1.232 69.989 68.868 -0.184 0.000 0.930 76 T HN 0.720 nan 8.240 nan 0.000 0.443 77 C N 4.370 123.353 119.300 -0.529 0.000 2.349 77 C HA 0.277 4.738 4.460 0.001 0.000 0.348 77 C C 1.860 176.727 174.990 -0.205 0.000 1.223 77 C CA -0.355 58.355 59.018 -0.513 0.000 1.746 77 C CB -1.217 26.049 27.740 -0.790 0.000 2.360 77 C HN 1.135 nan 8.230 nan 0.000 0.533 78 E N 2.804 122.943 120.200 -0.102 0.000 2.112 78 E HA 0.020 4.371 4.350 0.001 0.000 0.190 78 E C 0.453 177.053 176.600 0.001 0.000 0.979 78 E CA 0.870 57.251 56.400 -0.031 0.000 0.814 78 E CB 0.286 29.991 29.700 0.008 0.000 0.762 78 E HN 0.869 nan 8.360 nan 0.000 0.460 79 E N -0.660 119.572 120.200 0.053 0.000 2.375 79 E HA 0.235 4.586 4.350 0.001 0.000 0.280 79 E C -1.760 174.880 176.600 0.068 0.000 0.972 79 E CA -0.512 55.890 56.400 0.003 0.000 0.782 79 E CB 2.182 31.872 29.700 -0.018 0.000 1.229 79 E HN -0.085 nan 8.360 nan 0.000 0.439 80 T N 2.973 117.461 114.554 -0.110 0.000 2.807 80 T HA 0.496 4.846 4.350 0.001 0.000 0.279 80 T C -1.123 173.363 174.700 -0.357 0.000 0.993 80 T CA -0.364 61.718 62.100 -0.029 0.000 0.970 80 T CB 0.246 69.219 68.868 0.175 0.000 0.950 80 T HN 0.247 nan 8.240 nan 0.000 0.441 81 F N 4.266 124.166 119.950 -0.082 0.000 2.359 81 F HA 0.361 4.889 4.527 0.002 0.000 0.370 81 F C -2.087 173.673 175.800 -0.066 0.000 1.077 81 F CA -2.273 55.699 58.000 -0.047 0.000 1.136 81 F CB 0.912 39.898 39.000 -0.024 0.000 1.387 81 F HN 0.314 nan 8.300 nan 0.000 0.468 82 P HA 0.089 nan 4.420 nan 0.000 0.270 82 P C 0.020 177.366 177.300 0.078 0.000 1.227 82 P CA -0.074 63.055 63.100 0.047 0.000 0.788 82 P CB 0.851 32.566 31.700 0.026 0.000 0.926 83 S N -0.965 114.770 115.700 0.057 0.000 2.667 83 S HA 0.355 4.826 4.470 0.001 0.000 0.292 83 S C 0.761 175.384 174.600 0.038 0.000 1.108 83 S CA -0.283 57.948 58.200 0.052 0.000 0.992 83 S CB 0.391 63.620 63.200 0.048 0.000 1.269 83 S HN 0.209 nan 8.310 nan 0.000 0.528 84 S N 0.639 116.357 115.700 0.031 0.000 2.577 84 S HA 0.323 4.794 4.470 0.001 0.000 0.219 84 S C 0.413 175.026 174.600 0.020 0.000 0.962 84 S CA -0.175 58.039 58.200 0.023 0.000 0.921 84 S CB -0.064 63.147 63.200 0.019 0.000 0.789 84 S HN 0.709 nan 8.310 nan 0.000 0.497 85 S N 2.696 118.411 115.700 0.024 0.000 2.437 85 S HA 0.389 4.860 4.470 0.001 0.000 0.305 85 S C -2.080 172.533 174.600 0.023 0.000 1.109 85 S CA -1.752 56.462 58.200 0.022 0.000 1.099 85 S CB 1.292 64.507 63.200 0.025 0.000 1.004 85 S HN -0.001 nan 8.310 nan 0.000 0.475 86 P HA 0.098 nan 4.420 nan 0.000 0.239 86 P C -0.126 177.184 177.300 0.016 0.000 1.184 86 P CA 0.587 63.695 63.100 0.013 0.000 0.760 86 P CB 0.056 31.759 31.700 0.005 0.000 0.884 87 D N -0.255 120.158 120.400 0.023 0.000 2.349 87 D HA 0.113 4.753 4.640 0.001 0.000 0.214 87 D C 0.305 176.637 176.300 0.055 0.000 1.063 87 D CA 0.423 54.441 54.000 0.030 0.000 0.847 87 D CB 0.563 41.377 40.800 0.023 0.000 0.933 87 D HN 0.330 nan 8.370 nan 0.000 0.513 88 E N 0.421 120.659 120.200 0.062 0.000 2.304 88 E HA 0.559 4.910 4.350 0.001 0.000 0.277 88 E C -0.907 175.749 176.600 0.093 0.000 0.898 88 E CA -0.516 55.940 56.400 0.093 0.000 0.764 88 E CB 2.998 32.745 29.700 0.078 0.000 1.216 88 E HN -0.050 nan 8.360 nan 0.000 0.419 89 I N 0.866 121.518 120.570 0.137 0.000 3.093 89 I HA 0.739 4.910 4.170 0.001 0.000 0.308 89 I C -1.900 174.308 176.117 0.153 0.000 1.303 89 I CA -0.603 60.749 61.300 0.087 0.000 0.975 89 I CB 1.992 40.012 38.000 0.033 0.000 1.286 89 I HN 0.692 nan 8.210 nan 0.000 0.459 90 A N 3.986 126.829 122.820 0.038 0.000 2.475 90 A HA 0.849 5.170 4.320 0.001 0.000 0.301 90 A C -1.700 175.906 177.584 0.037 0.000 1.059 90 A CA -0.391 51.748 52.037 0.170 0.000 0.710 90 A CB 1.491 20.573 19.000 0.136 0.000 1.288 90 A HN 0.791 nan 8.150 nan 0.000 0.408 91 H N 0.634 120.020 119.070 0.526 0.000 2.961 91 H HA 0.418 4.974 4.556 0.001 0.000 0.371 91 H C -1.160 174.444 175.328 0.461 0.000 1.190 91 H CA -0.517 55.825 56.048 0.489 0.000 1.138 91 H CB 1.733 31.765 29.762 0.450 0.000 1.816 91 H HN 0.547 nan 8.280 nan 0.000 0.551 92 I N 3.540 124.412 120.570 0.504 0.000 2.312 92 I HA 0.137 4.308 4.170 0.001 0.000 0.291 92 I C -0.154 176.121 176.117 0.264 0.000 1.031 92 I CA -0.106 61.420 61.300 0.376 0.000 1.293 92 I CB 0.408 38.584 38.000 0.293 0.000 1.403 92 I HN 0.085 nan 8.210 nan 0.000 0.484 93 L N 6.995 128.412 121.223 0.323 0.000 2.329 93 L HA 0.558 4.899 4.340 0.001 0.000 0.279 93 L C -0.509 176.391 176.870 0.050 0.000 1.014 93 L CA -1.027 53.828 54.840 0.025 0.000 0.814 93 L CB 2.113 43.994 42.059 -0.298 0.000 1.257 93 L HN 0.222 nan 8.230 nan 0.000 0.424 94 V N 4.240 124.102 119.914 -0.086 0.000 2.333 94 V HA 0.279 4.399 4.120 0.001 0.000 0.274 94 V C -0.202 175.815 176.094 -0.129 0.000 1.028 94 V CA -0.460 61.797 62.300 -0.072 0.000 0.851 94 V CB 1.388 33.168 31.823 -0.071 0.000 1.000 94 V HN 0.370 nan 8.190 nan 0.000 0.456 95 L N 5.246 126.390 121.223 -0.131 0.000 2.255 95 L HA 0.453 4.794 4.340 0.001 0.000 0.289 95 L C -0.196 176.603 176.870 -0.119 0.000 1.046 95 L CA -0.104 54.640 54.840 -0.159 0.000 0.816 95 L CB 0.299 42.235 42.059 -0.206 0.000 1.197 95 L HN 0.638 nan 8.230 nan 0.000 0.427 96 H N 1.620 120.572 119.070 -0.198 0.000 2.638 96 H HA 0.600 5.157 4.556 0.001 0.000 0.317 96 H C -0.788 174.389 175.328 -0.253 0.000 1.006 96 H CA -0.188 55.740 56.048 -0.200 0.000 1.222 96 H CB 1.039 30.704 29.762 -0.162 0.000 1.419 96 H HN 0.596 nan 8.280 nan 0.000 0.489 97 S N 4.167 119.429 115.700 -0.730 0.000 2.462 97 S HA 0.195 4.666 4.470 0.001 0.000 0.294 97 S C -0.382 173.619 174.600 -1.000 0.000 1.144 97 S CA -0.832 56.840 58.200 -0.881 0.000 1.088 97 S CB 1.100 63.665 63.200 -1.059 0.000 1.009 97 S HN 0.751 nan 8.310 nan 0.000 0.484 98 E N 2.975 122.710 120.200 -0.776 0.000 2.331 98 E HA 0.365 4.716 4.350 0.001 0.000 0.243 98 E C -1.166 175.200 176.600 -0.390 0.000 0.925 98 E CA -0.440 55.686 56.400 -0.458 0.000 0.760 98 E CB 0.451 30.040 29.700 -0.185 0.000 1.254 98 E HN 0.432 nan 8.360 nan 0.000 0.419 99 F N 1.052 120.998 119.950 -0.006 0.000 2.390 99 F HA 0.206 4.733 4.527 0.001 0.000 0.307 99 F C 1.010 176.833 175.800 0.037 0.000 1.227 99 F CA -0.432 57.579 58.000 0.018 0.000 1.179 99 F CB 0.406 39.439 39.000 0.054 0.000 1.280 99 F HN 0.315 nan 8.300 nan 0.000 0.548 100 D N 0.211 120.760 120.400 0.249 0.000 2.351 100 D HA 0.392 5.033 4.640 0.001 0.000 0.251 100 D C 1.010 177.422 176.300 0.185 0.000 1.137 100 D CA 1.123 55.209 54.000 0.143 0.000 0.879 100 D CB 1.007 41.863 40.800 0.093 0.000 1.181 100 D HN 0.727 nan 8.370 nan 0.000 0.448 101 G N 1.341 110.201 108.800 0.100 0.000 2.218 101 G HA2 -0.110 3.851 3.960 0.001 0.000 0.216 101 G HA3 -0.110 3.851 3.960 0.001 0.000 0.216 101 G C 0.961 175.731 174.900 -0.217 0.000 0.994 101 G CA 0.161 45.293 45.100 0.053 0.000 0.637 101 G HN 1.274 nan 8.290 nan 0.000 0.505 102 G N -1.007 107.733 108.800 -0.100 0.000 2.157 102 G HA2 -0.145 3.816 3.960 0.001 0.000 0.239 102 G HA3 -0.145 3.816 3.960 0.001 0.000 0.239 102 G C 0.216 175.020 174.900 -0.161 0.000 0.982 102 G CA 0.290 45.287 45.100 -0.171 0.000 0.650 102 G HN 1.220 nan 8.290 nan 0.000 0.527 103 F N 2.152 122.180 119.950 0.130 0.000 2.444 103 F HA 0.507 5.035 4.527 0.002 0.000 0.360 103 F C 1.189 177.131 175.800 0.237 0.000 1.106 103 F CA -0.067 58.035 58.000 0.170 0.000 1.170 103 F CB 1.268 40.364 39.000 0.160 0.000 1.113 103 F HN -0.072 nan 8.300 nan 0.000 0.521 104 T N 2.324 117.055 114.554 0.296 0.000 2.909 104 T HA 0.420 4.771 4.350 0.001 0.000 0.289 104 T C -0.415 174.396 174.700 0.185 0.000 1.005 104 T CA -0.475 61.693 62.100 0.114 0.000 1.084 104 T CB 1.300 70.207 68.868 0.066 0.000 0.975 104 T HN 0.538 nan 8.240 nan 0.000 0.509 105 S N 1.775 117.439 115.700 -0.059 0.000 2.603 105 S HA 0.490 4.961 4.470 0.001 0.000 0.274 105 S C -1.629 172.801 174.600 -0.283 0.000 1.168 105 S CA -0.719 57.435 58.200 -0.076 0.000 0.963 105 S CB 1.181 64.531 63.200 0.249 0.000 1.078 105 S HN 0.764 nan 8.310 nan 0.000 0.477 106 E N 2.665 122.677 120.200 -0.312 0.000 2.308 106 E HA 0.680 5.031 4.350 0.001 0.000 0.275 106 E C -1.973 174.470 176.600 -0.261 0.000 0.890 106 E CA -0.673 55.593 56.400 -0.223 0.000 0.754 106 E CB 2.184 31.857 29.700 -0.045 0.000 1.207 106 E HN 0.432 nan 8.360 nan 0.000 0.426 107 V N 3.834 123.597 119.914 -0.252 0.000 2.841 107 V HA 0.588 4.709 4.120 0.001 0.000 0.310 107 V C -1.425 174.593 176.094 -0.128 0.000 1.090 107 V CA -0.628 61.521 62.300 -0.252 0.000 0.930 107 V CB 2.073 33.584 31.823 -0.521 0.000 1.014 107 V HN 0.697 nan 8.190 nan 0.000 0.425 108 R N 3.556 124.038 120.500 -0.030 0.000 2.393 108 R HA 0.770 5.111 4.340 0.001 0.000 0.315 108 R C -0.294 176.090 176.300 0.139 0.000 0.952 108 R CA 0.125 56.264 56.100 0.066 0.000 0.842 108 R CB 1.631 31.958 30.300 0.045 0.000 1.163 108 R HN 0.993 nan 8.270 nan 0.000 0.450 109 G N 1.575 110.540 108.800 0.274 0.000 2.766 109 G HA2 0.446 4.407 3.960 0.001 0.000 0.288 109 G HA3 0.446 4.407 3.960 0.001 0.000 0.288 109 G C -1.478 173.535 174.900 0.189 0.000 1.408 109 G CA -0.489 44.718 45.100 0.179 0.000 0.852 109 G HN 0.374 nan 8.290 nan 0.000 0.487 110 V N 0.414 120.347 119.914 0.032 0.000 2.439 110 V HA 0.550 4.671 4.120 0.001 0.000 0.282 110 V C -0.944 175.140 176.094 -0.015 0.000 1.039 110 V CA -0.219 62.156 62.300 0.125 0.000 0.913 110 V CB 0.593 32.431 31.823 0.025 0.000 0.983 110 V HN 0.466 nan 8.190 nan 0.000 0.460 111 F N 2.449 122.642 119.950 0.404 0.000 2.507 111 F HA 0.607 5.136 4.527 0.003 0.000 0.325 111 F C 0.545 176.597 175.800 0.420 0.000 1.116 111 F CA -0.647 57.588 58.000 0.392 0.000 0.930 111 F CB 2.227 41.469 39.000 0.404 0.000 1.146 111 F HN 0.510 nan 8.300 nan 0.000 0.447 112 T N -0.643 114.157 114.554 0.410 0.000 2.918 112 T HA 0.684 5.035 4.350 0.001 0.000 0.286 112 T C -1.221 173.607 174.700 0.214 0.000 1.026 112 T CA -0.725 61.599 62.100 0.373 0.000 1.031 112 T CB 1.333 70.371 68.868 0.283 0.000 1.046 112 T HN 0.455 nan 8.240 nan 0.000 0.479 113 Y N 0.062 120.505 120.300 0.239 0.000 2.477 113 Y HA 0.653 5.204 4.550 0.002 0.000 0.347 113 Y C 0.385 176.350 175.900 0.108 0.000 0.981 113 Y CA -1.261 56.944 58.100 0.176 0.000 1.033 113 Y CB 2.341 40.916 38.460 0.191 0.000 1.245 113 Y HN 0.651 nan 8.280 nan 0.000 0.455 114 R N 2.448 123.070 120.500 0.204 0.000 2.686 114 R HA 0.776 5.117 4.340 0.001 0.000 0.286 114 R C -1.726 174.631 176.300 0.095 0.000 0.969 114 R CA -0.843 55.334 56.100 0.127 0.000 0.898 114 R CB 1.832 32.177 30.300 0.074 0.000 1.183 114 R HN 0.617 nan 8.270 nan 0.000 0.456 115 V N 1.398 121.351 119.914 0.065 0.000 2.667 115 V HA 0.528 4.649 4.120 0.001 0.000 0.308 115 V C -0.150 175.951 176.094 0.012 0.000 1.048 115 V CA -1.118 61.198 62.300 0.028 0.000 0.928 115 V CB 1.558 33.388 31.823 0.012 0.000 1.004 115 V HN 0.965 nan 8.190 nan 0.000 0.444 116 N N 2.895 121.593 118.700 -0.002 0.000 2.332 116 N HA 0.225 4.965 4.740 0.001 0.000 0.282 116 N C 0.552 176.057 175.510 -0.007 0.000 1.288 116 N CA -0.235 52.812 53.050 -0.005 0.000 0.949 116 N CB 0.153 38.633 38.487 -0.012 0.000 1.108 116 N HN 0.646 nan 8.380 nan 0.000 0.542 117 K N -1.209 119.186 120.400 -0.008 0.000 2.148 117 K HA 0.106 4.426 4.320 0.001 0.000 0.204 117 K C 1.648 178.240 176.600 -0.013 0.000 1.050 117 K CA 1.343 57.625 56.287 -0.008 0.000 0.942 117 K CB -0.508 31.988 32.500 -0.007 0.000 0.724 117 K HN 0.630 nan 8.250 nan 0.000 0.446 118 A N -0.332 122.478 122.820 -0.016 0.000 2.209 118 A HA 0.157 4.478 4.320 0.001 0.000 0.212 118 A C 1.428 178.997 177.584 -0.026 0.000 1.158 118 A CA 1.020 53.044 52.037 -0.021 0.000 0.742 118 A CB -0.545 18.441 19.000 -0.023 0.000 0.790 118 A HN 0.391 nan 8.150 nan 0.000 0.472 119 G N -1.666 107.120 108.800 -0.025 0.000 2.141 119 G HA2 -0.197 3.764 3.960 0.001 0.000 0.242 119 G HA3 -0.197 3.764 3.960 0.001 0.000 0.242 119 G C 0.005 174.881 174.900 -0.040 0.000 0.982 119 G CA 0.261 45.342 45.100 -0.030 0.000 0.662 119 G HN 0.442 nan 8.290 nan 0.000 0.527 120 L N 0.770 121.969 121.223 -0.040 0.000 2.334 120 L HA 0.529 4.870 4.340 0.001 0.000 0.277 120 L C 1.232 178.075 176.870 -0.045 0.000 1.075 120 L CA -1.161 53.646 54.840 -0.055 0.000 0.804 120 L CB 1.236 43.261 42.059 -0.057 0.000 1.174 120 L HN 0.044 nan 8.230 nan 0.000 0.438 121 I N 2.061 122.595 120.570 -0.061 0.000 2.664 121 I HA -0.087 4.084 4.170 0.001 0.000 0.284 121 I C 1.433 177.520 176.117 -0.050 0.000 1.154 121 I CA 0.254 61.534 61.300 -0.034 0.000 1.402 121 I CB 0.777 38.749 38.000 -0.046 0.000 1.395 121 I HN 0.797 nan 8.210 nan 0.000 0.545 122 T N 1.775 116.315 114.554 -0.023 0.000 3.031 122 T HA 0.151 4.502 4.350 0.001 0.000 0.254 122 T C 0.697 175.373 174.700 -0.040 0.000 1.060 122 T CA 0.137 62.218 62.100 -0.032 0.000 1.135 122 T CB 0.163 69.021 68.868 -0.017 0.000 0.896 122 T HN 0.573 nan 8.240 nan 0.000 0.472 123 N N 0.365 119.050 118.700 -0.025 0.000 2.308 123 N HA 0.513 5.254 4.740 0.001 0.000 0.283 123 N C -1.899 173.565 175.510 -0.076 0.000 1.105 123 N CA -0.491 52.532 53.050 -0.046 0.000 0.840 123 N CB 2.616 41.091 38.487 -0.021 0.000 1.633 123 N HN 0.228 nan 8.380 nan 0.000 0.476 124 M N 1.714 121.231 119.600 -0.138 0.000 2.277 124 M HA 0.407 4.888 4.480 0.001 0.000 0.282 124 M C -1.952 174.268 176.300 -0.134 0.000 1.074 124 M CA -0.410 54.735 55.300 -0.258 0.000 0.954 124 M CB 2.113 34.542 32.600 -0.285 0.000 1.672 124 M HN 0.447 nan 8.290 nan 0.000 0.471 125 R N 2.809 123.258 120.500 -0.085 0.000 2.515 125 R HA 0.602 4.943 4.340 0.001 0.000 0.291 125 R C -0.716 175.519 176.300 -0.108 0.000 1.046 125 R CA -0.907 55.126 56.100 -0.112 0.000 0.914 125 R CB 2.339 32.554 30.300 -0.140 0.000 1.191 125 R HN 0.856 nan 8.270 nan 0.000 0.435 126 G N 1.848 110.512 108.800 -0.226 0.000 2.416 126 G HA2 0.444 4.405 3.960 0.001 0.000 0.324 126 G HA3 0.444 4.405 3.960 0.001 0.000 0.324 126 G C -1.114 173.438 174.900 -0.580 0.000 1.194 126 G CA -0.394 44.449 45.100 -0.429 0.000 0.922 126 G HN 0.458 nan 8.290 nan 0.000 0.467 127 Y N 3.429 123.518 120.300 -0.352 0.000 2.751 127 Y HA 0.396 4.947 4.550 0.000 0.000 0.333 127 Y C 0.196 176.062 175.900 -0.058 0.000 1.122 127 Y CA -0.566 57.415 58.100 -0.199 0.000 1.367 127 Y CB 0.173 38.552 38.460 -0.136 0.000 1.242 127 Y HN 0.630 nan 8.280 nan 0.000 0.505 128 W N 2.426 123.665 121.300 -0.101 0.000 3.066 128 W HA 0.557 5.218 4.660 0.001 0.000 0.330 128 W C -1.861 174.653 176.519 -0.007 0.000 1.253 128 W CA -1.128 56.197 57.345 -0.034 0.000 1.187 128 W CB 1.363 30.813 29.460 -0.018 0.000 1.434 128 W HN 0.417 nan 8.180 nan 0.000 0.572 129 N N -0.639 118.244 118.700 0.305 0.000 2.774 129 N HA 0.431 5.172 4.740 0.001 0.000 0.264 129 N C -0.041 175.709 175.510 0.401 0.000 1.415 129 N CA -0.948 52.195 53.050 0.155 0.000 0.815 129 N CB 1.429 39.932 38.487 0.026 0.000 1.514 129 N HN 0.349 nan 8.380 nan 0.000 0.523 130 L N -0.538 120.857 121.223 0.288 0.000 2.191 130 L HA -0.067 4.274 4.340 0.001 0.000 0.212 130 L C 0.719 177.720 176.870 0.217 0.000 1.103 130 L CA 1.237 56.256 54.840 0.297 0.000 0.769 130 L CB -0.418 41.782 42.059 0.235 0.000 0.908 130 L HN 0.598 nan 8.230 nan 0.000 0.438 131 D N -0.323 120.176 120.400 0.166 0.000 2.309 131 D HA -0.154 4.487 4.640 0.001 0.000 0.212 131 D C 2.047 178.419 176.300 0.120 0.000 0.968 131 D CA 1.267 55.346 54.000 0.131 0.000 0.882 131 D CB 0.026 40.883 40.800 0.096 0.000 0.918 131 D HN 0.383 nan 8.370 nan 0.000 0.503 132 M N -0.807 118.875 119.600 0.138 0.000 2.465 132 M HA 0.132 4.613 4.480 0.001 0.000 0.249 132 M C 0.777 177.096 176.300 0.032 0.000 1.130 132 M CA -0.128 55.234 55.300 0.104 0.000 1.067 132 M CB 0.521 33.214 32.600 0.154 0.000 1.394 132 M HN -0.095 nan 8.290 nan 0.000 0.483 133 M N 1.402 121.004 119.600 0.003 0.000 2.233 133 M HA 0.137 4.618 4.480 0.001 0.000 0.350 133 M C 0.173 176.256 176.300 -0.361 0.000 1.176 133 M CA 0.228 55.400 55.300 -0.214 0.000 1.150 133 M CB 0.788 33.239 32.600 -0.247 0.000 1.530 133 M HN 0.116 nan 8.290 nan 0.000 0.459 134 T N 0.952 115.232 114.554 -0.458 0.000 2.949 134 T HA 0.750 5.101 4.350 0.001 0.000 0.287 134 T C -0.668 173.619 174.700 -0.688 0.000 1.034 134 T CA -0.745 61.112 62.100 -0.405 0.000 1.018 134 T CB 1.145 69.940 68.868 -0.121 0.000 1.135 134 T HN 0.519 nan 8.240 nan 0.000 0.532 135 F N 0.000 119.982 119.950 0.053 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 58.041 58.000 0.068 0.000 1.383 135 F CB 0.000 39.043 39.000 0.072 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574