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 2pdo_1_B DATA FIRST_RESID 2 DATA SEQUENCE EIRVFRQEDF EEVITLWERC DLLRPWNDPE XDIERKXNHD VSLFLVAEVN DATA SEQUENCE GEVVGTVXGG YDGHRGSAYY LGVHPEFRGR GIANALLNRL EKKLIARGCP DATA SEQUENCE KIQINVPEDN DXVLGXYERL GYEHADVLSL GKRLIEDEEY 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.597 176.600 -0.005 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 3 I N 4.954 125.529 120.570 0.009 0.000 2.336 3 I HA 0.493 4.664 4.170 0.002 0.000 0.292 3 I C 0.471 176.598 176.117 0.017 0.000 0.991 3 I CA -0.350 60.962 61.300 0.020 0.000 1.227 3 I CB 1.072 39.095 38.000 0.038 0.000 1.366 3 I HN 0.458 nan 8.210 nan 0.000 0.466 4 R N 4.067 124.574 120.500 0.013 0.000 2.885 4 R HA 0.769 5.110 4.340 0.002 0.000 0.260 4 R C -1.582 174.732 176.300 0.022 0.000 1.107 4 R CA -0.978 55.127 56.100 0.008 0.000 0.978 4 R CB 0.978 31.265 30.300 -0.021 0.000 1.227 4 R HN 0.186 nan 8.270 nan 0.000 0.473 5 V N 1.613 121.539 119.914 0.020 0.000 2.649 5 V HA 0.159 4.280 4.120 0.002 0.000 0.292 5 V C 0.069 176.157 176.094 -0.010 0.000 1.055 5 V CA -0.335 61.993 62.300 0.047 0.000 1.023 5 V CB 0.654 32.519 31.823 0.070 0.000 0.992 5 V HN 0.595 nan 8.190 nan 0.000 0.480 6 F N 6.448 126.258 119.950 -0.233 0.000 2.623 6 F HA 0.226 4.754 4.527 0.002 0.000 0.383 6 F C 0.837 176.492 175.800 -0.241 0.000 1.077 6 F CA 0.092 57.839 58.000 -0.422 0.000 1.268 6 F CB 0.204 38.597 39.000 -1.012 0.000 1.053 6 F HN 0.588 nan 8.300 nan 0.000 0.571 7 R N 4.516 124.497 120.500 -0.864 0.000 2.854 7 R HA 0.278 4.619 4.340 0.002 0.000 0.271 7 R C 0.549 176.312 176.300 -0.895 0.000 0.994 7 R CA -0.891 54.830 56.100 -0.631 0.000 0.945 7 R CB 1.149 31.256 30.300 -0.321 0.000 1.194 7 R HN 0.777 nan 8.270 nan 0.000 0.476 8 Q N 0.986 120.560 119.800 -0.378 0.000 2.156 8 Q HA -0.216 4.125 4.340 0.002 0.000 0.211 8 Q C 0.829 176.688 176.000 -0.235 0.000 0.995 8 Q CA 2.349 58.032 55.803 -0.201 0.000 0.877 8 Q CB 0.097 28.792 28.738 -0.071 0.000 0.920 8 Q HN 0.701 nan 8.270 nan 0.000 0.416 9 E N -0.085 119.962 120.200 -0.255 0.000 2.461 9 E HA -0.111 4.240 4.350 0.002 0.000 0.196 9 E C -0.182 176.269 176.600 -0.249 0.000 1.129 9 E CA 0.493 56.777 56.400 -0.194 0.000 0.902 9 E CB 0.179 29.787 29.700 -0.153 0.000 0.963 9 E HN 0.451 nan 8.360 nan 0.000 0.503 10 D N -0.352 119.792 120.400 -0.426 0.000 2.433 10 D HA 0.070 4.711 4.640 0.002 0.000 0.211 10 D C 0.981 177.154 176.300 -0.212 0.000 1.114 10 D CA -0.298 53.449 54.000 -0.422 0.000 0.837 10 D CB -0.243 40.122 40.800 -0.725 0.000 0.984 10 D HN 0.157 nan 8.370 nan 0.000 0.505 11 F N 2.337 122.153 119.950 -0.223 0.000 2.075 11 F HA -0.190 4.338 4.527 0.002 0.000 0.297 11 F C 1.886 177.644 175.800 -0.071 0.000 1.113 11 F CA 1.722 59.727 58.000 0.007 0.000 1.218 11 F CB 0.406 39.436 39.000 0.050 0.000 0.984 11 F HN -0.196 nan 8.300 nan 0.000 0.472 12 E N 0.227 120.520 120.200 0.155 0.000 2.072 12 E HA -0.159 4.192 4.350 0.002 0.000 0.190 12 E C 1.851 178.395 176.600 -0.094 0.000 0.982 12 E CA 1.325 57.742 56.400 0.028 0.000 0.803 12 E CB -0.398 29.360 29.700 0.096 0.000 0.755 12 E HN 0.377 nan 8.360 nan 0.000 0.453 13 E N 0.525 120.672 120.200 -0.089 0.000 2.114 13 E HA -0.187 4.164 4.350 0.002 0.000 0.199 13 E C 2.022 178.503 176.600 -0.197 0.000 1.008 13 E CA 1.193 57.524 56.400 -0.115 0.000 0.810 13 E CB -0.298 29.335 29.700 -0.113 0.000 0.739 13 E HN 0.073 nan 8.360 nan 0.000 0.456 14 V N 0.661 120.392 119.914 -0.305 0.000 2.379 14 V HA -0.214 3.907 4.120 0.002 0.000 0.245 14 V C 2.037 177.642 176.094 -0.815 0.000 1.044 14 V CA 1.160 63.119 62.300 -0.568 0.000 1.036 14 V CB -0.353 31.107 31.823 -0.606 0.000 0.664 14 V HN 0.264 nan 8.190 nan 0.000 0.453 15 I N 0.424 120.606 120.570 -0.646 0.000 2.163 15 I HA -0.219 3.952 4.170 0.002 0.000 0.243 15 I C 2.544 178.576 176.117 -0.143 0.000 1.085 15 I CA 2.012 63.062 61.300 -0.416 0.000 1.347 15 I CB -1.888 35.929 38.000 -0.305 0.000 1.044 15 I HN 0.316 nan 8.210 nan 0.000 0.408 16 T N 1.681 116.164 114.554 -0.118 0.000 2.833 16 T HA -0.150 4.201 4.350 0.002 0.000 0.269 16 T C 1.923 176.622 174.700 -0.002 0.000 1.054 16 T CA 1.046 63.129 62.100 -0.028 0.000 1.135 16 T CB -0.360 68.498 68.868 -0.018 0.000 0.869 16 T HN 0.202 nan 8.240 nan 0.000 0.466 17 L N -0.167 121.027 121.223 -0.048 0.000 2.072 17 L HA 0.074 4.415 4.340 0.002 0.000 0.205 17 L C 1.918 178.884 176.870 0.160 0.000 1.079 17 L CA 1.514 56.368 54.840 0.025 0.000 0.752 17 L CB -0.795 41.256 42.059 -0.013 0.000 0.906 17 L HN 0.274 nan 8.230 nan 0.000 0.436 18 W N 0.741 122.041 121.300 -0.001 0.000 2.374 18 W HA -0.127 4.534 4.660 0.002 0.000 0.288 18 W C 2.529 179.056 176.519 0.012 0.000 1.218 18 W CA 1.209 58.566 57.345 0.019 0.000 1.245 18 W CB -0.897 28.561 29.460 -0.004 0.000 1.126 18 W HN 0.347 nan 8.180 nan 0.000 0.545 19 E N -0.313 120.015 120.200 0.214 0.000 2.106 19 E HA -0.199 4.152 4.350 0.002 0.000 0.192 19 E C 2.167 178.806 176.600 0.065 0.000 0.984 19 E CA 1.087 57.560 56.400 0.122 0.000 0.806 19 E CB -0.248 29.506 29.700 0.089 0.000 0.750 19 E HN 0.142 nan 8.360 nan 0.000 0.458 20 R N 0.043 120.563 120.500 0.033 0.000 2.115 20 R HA -0.031 4.310 4.340 0.002 0.000 0.226 20 R C 1.533 177.809 176.300 -0.039 0.000 1.100 20 R CA 1.022 57.094 56.100 -0.047 0.000 0.980 20 R CB 0.051 30.247 30.300 -0.173 0.000 0.875 20 R HN 0.166 nan 8.270 nan 0.000 0.445 21 C N 1.065 120.380 119.300 0.026 0.000 2.673 21 C HA 0.167 4.628 4.460 0.002 0.000 0.274 21 C C 0.176 175.186 174.990 0.035 0.000 1.276 21 C CA -0.648 58.394 59.018 0.039 0.000 1.701 21 C CB -0.843 26.956 27.740 0.098 0.000 1.836 21 C HN 0.591 nan 8.230 nan 0.000 0.596 22 D N 0.630 121.051 120.400 0.035 0.000 2.686 22 D HA -0.174 4.467 4.640 0.002 0.000 0.235 22 D C 0.576 176.867 176.300 -0.015 0.000 1.160 22 D CA 0.457 54.465 54.000 0.014 0.000 0.645 22 D CB -0.783 40.017 40.800 -0.001 0.000 1.039 22 D HN 0.517 nan 8.370 nan 0.000 0.423 23 L N -0.121 121.102 121.223 -0.000 0.000 2.567 23 L HA 0.152 4.493 4.340 0.002 0.000 0.225 23 L C 1.212 178.004 176.870 -0.131 0.000 1.119 23 L CA 0.103 54.882 54.840 -0.103 0.000 0.871 23 L CB 0.125 42.097 42.059 -0.143 0.000 1.036 23 L HN 0.114 nan 8.230 nan 0.000 0.459 24 L N 1.867 123.075 121.223 -0.025 0.000 2.313 24 L HA 0.231 4.572 4.340 0.002 0.000 0.282 24 L C 0.004 176.783 176.870 -0.152 0.000 1.092 24 L CA -0.048 54.789 54.840 -0.004 0.000 0.831 24 L CB 0.316 42.458 42.059 0.139 0.000 1.159 24 L HN 0.151 nan 8.230 nan 0.000 0.442 25 R N 4.214 124.508 120.500 -0.343 0.000 2.460 25 R HA 0.305 4.646 4.340 0.002 0.000 0.303 25 R C -1.929 173.999 176.300 -0.619 0.000 0.968 25 R CA -1.934 53.709 56.100 -0.761 0.000 0.889 25 R CB 1.479 30.798 30.300 -1.634 0.000 1.123 25 R HN 0.270 nan 8.270 nan 0.000 0.455 26 P HA -0.107 nan 4.420 nan 0.000 0.225 26 P C 0.532 177.854 177.300 0.037 0.000 1.148 26 P CA 1.076 64.040 63.100 -0.228 0.000 0.779 26 P CB 0.119 31.771 31.700 -0.079 0.000 0.780 27 W N -2.117 119.252 121.300 0.115 0.000 3.290 27 W HA 0.306 4.967 4.660 0.001 0.000 0.287 27 W C -0.343 176.233 176.519 0.095 0.000 1.288 27 W CA -0.194 57.203 57.345 0.087 0.000 1.725 27 W CB -1.129 28.345 29.460 0.024 0.000 1.103 27 W HN -0.068 nan 8.180 nan 0.000 0.670 28 N N 2.024 120.769 118.700 0.074 0.000 2.399 28 N HA 0.042 4.783 4.740 0.002 0.000 0.280 28 N C -1.316 174.152 175.510 -0.069 0.000 1.008 28 N CA -0.207 52.850 53.050 0.012 0.000 0.894 28 N CB 2.002 40.422 38.487 -0.112 0.000 1.273 28 N HN -0.172 nan 8.380 nan 0.000 0.486 29 D N 3.075 123.383 120.400 -0.155 0.000 2.325 29 D HA 0.156 4.797 4.640 0.002 0.000 0.251 29 D C -1.461 174.627 176.300 -0.354 0.000 1.196 29 D CA -1.699 51.998 54.000 -0.506 0.000 0.866 29 D CB 1.639 42.298 40.800 -0.236 0.000 1.101 29 D HN 0.253 nan 8.370 nan 0.000 0.476 30 P HA -0.060 nan 4.420 nan 0.000 0.220 30 P C 0.349 177.573 177.300 -0.126 0.000 1.152 30 P CA 0.524 63.542 63.100 -0.137 0.000 0.812 30 P CB 0.638 32.345 31.700 0.011 0.000 0.792 34 I N 1.781 122.342 120.570 -0.015 0.000 2.315 34 I HA -0.147 4.024 4.170 0.002 0.000 0.248 34 I C 2.109 178.315 176.117 0.149 0.000 1.117 34 I CA 1.050 62.362 61.300 0.021 0.000 1.404 34 I CB 0.085 38.030 38.000 -0.093 0.000 1.071 34 I HN -0.037 nan 8.210 nan 0.000 0.419 35 E N 0.974 121.292 120.200 0.196 0.000 2.077 35 E HA -0.200 4.151 4.350 0.002 0.000 0.193 35 E C 2.284 178.953 176.600 0.115 0.000 0.989 35 E CA 1.161 57.665 56.400 0.174 0.000 0.800 35 E CB -0.262 29.524 29.700 0.144 0.000 0.746 35 E HN 0.469 nan 8.360 nan 0.000 0.452 36 R N 0.819 121.363 120.500 0.073 0.000 2.096 36 R HA -0.093 4.248 4.340 0.002 0.000 0.235 36 R C 1.490 177.841 176.300 0.084 0.000 1.127 36 R CA 0.930 57.062 56.100 0.054 0.000 0.968 36 R CB -0.128 30.172 30.300 -0.001 0.000 0.861 36 R HN -0.115 nan 8.270 nan 0.000 0.440 40 H N -0.103 119.008 119.070 0.067 0.000 2.272 40 H HA 0.398 4.955 4.556 0.002 0.000 0.320 40 H C -0.832 174.542 175.328 0.076 0.000 1.072 40 H CA 1.904 57.989 56.048 0.061 0.000 1.458 40 H CB 0.354 30.148 29.762 0.054 0.000 1.456 40 H HN 0.139 nan 8.280 nan 0.000 0.551 41 D N -0.442 120.020 120.400 0.104 0.000 2.548 41 D HA 0.058 4.699 4.640 0.002 0.000 0.214 41 D C 0.425 176.848 176.300 0.206 0.000 1.345 41 D CA 0.154 54.195 54.000 0.069 0.000 0.945 41 D CB 0.816 41.587 40.800 -0.048 0.000 1.499 41 D HN 0.208 nan 8.370 nan 0.000 0.579 42 V N 1.788 121.828 119.914 0.210 0.000 3.380 42 V HA 0.032 4.153 4.120 0.002 0.000 0.268 42 V C 1.741 178.002 176.094 0.278 0.000 1.168 42 V CA 1.345 63.821 62.300 0.294 0.000 1.156 42 V CB -0.753 31.257 31.823 0.312 0.000 0.785 42 V HN 0.514 nan 8.190 nan 0.000 0.487 43 S N 0.750 116.571 115.700 0.203 0.000 2.474 43 S HA 0.086 4.557 4.470 0.002 0.000 0.235 43 S C 1.508 176.218 174.600 0.183 0.000 0.997 43 S CA 1.220 59.520 58.200 0.167 0.000 0.949 43 S CB -0.548 62.724 63.200 0.120 0.000 0.766 43 S HN 0.623 nan 8.310 nan 0.000 0.517 44 L N 0.268 121.624 121.223 0.222 0.000 2.728 44 L HA 0.443 4.784 4.340 0.002 0.000 0.238 44 L C 0.039 177.082 176.870 0.289 0.000 1.143 44 L CA -0.297 54.671 54.840 0.212 0.000 0.937 44 L CB 0.156 42.322 42.059 0.179 0.000 1.225 44 L HN 0.236 nan 8.230 nan 0.000 0.507 45 F N 3.499 123.528 119.950 0.132 0.000 2.368 45 F HA 0.447 4.975 4.527 0.001 0.000 0.362 45 F C -0.248 175.652 175.800 0.167 0.000 1.137 45 F CA -1.415 56.663 58.000 0.129 0.000 1.161 45 F CB -0.074 38.961 39.000 0.057 0.000 1.265 45 F HN -0.169 nan 8.300 nan 0.000 0.530 46 L N 6.824 128.333 121.223 0.478 0.000 2.331 46 L HA 0.743 5.084 4.340 0.002 0.000 0.275 46 L C -0.355 176.647 176.870 0.219 0.000 1.022 46 L CA -1.345 53.643 54.840 0.247 0.000 0.812 46 L CB 1.653 43.823 42.059 0.185 0.000 1.257 46 L HN 0.337 nan 8.230 nan 0.000 0.435 47 V N -0.715 119.257 119.914 0.097 0.000 2.769 47 V HA 0.942 5.063 4.120 0.002 0.000 0.312 47 V C -0.188 175.920 176.094 0.024 0.000 1.061 47 V CA -0.634 61.700 62.300 0.056 0.000 0.931 47 V CB 1.656 33.463 31.823 -0.026 0.000 1.010 47 V HN 0.871 nan 8.190 nan 0.000 0.433 48 A N 2.948 125.776 122.820 0.013 0.000 2.276 48 A HA 0.755 5.076 4.320 0.002 0.000 0.316 48 A C -0.211 177.327 177.584 -0.076 0.000 1.229 48 A CA -0.511 51.515 52.037 -0.019 0.000 0.851 48 A CB 0.781 19.778 19.000 -0.005 0.000 1.165 48 A HN 1.000 nan 8.150 nan 0.000 0.513 49 E N 1.999 122.151 120.200 -0.080 0.000 2.165 49 E HA 0.535 4.886 4.350 0.002 0.000 0.266 49 E C -1.541 174.994 176.600 -0.108 0.000 0.889 49 E CA -0.401 55.933 56.400 -0.110 0.000 0.756 49 E CB 1.685 31.333 29.700 -0.087 0.000 1.131 49 E HN 0.417 nan 8.360 nan 0.000 0.411 50 V N 5.475 125.290 119.914 -0.165 0.000 2.495 50 V HA 0.230 4.351 4.120 0.002 0.000 0.298 50 V C 0.575 176.627 176.094 -0.071 0.000 1.031 50 V CA -0.565 61.676 62.300 -0.098 0.000 0.871 50 V CB 1.507 33.284 31.823 -0.077 0.000 0.988 50 V HN 0.946 nan 8.190 nan 0.000 0.432 51 N N 3.804 122.491 118.700 -0.021 0.000 2.776 51 N HA -0.191 4.550 4.740 0.002 0.000 0.250 51 N C 0.942 176.432 175.510 -0.033 0.000 1.112 51 N CA 1.567 54.612 53.050 -0.008 0.000 0.733 51 N CB -0.987 37.516 38.487 0.028 0.000 1.097 51 N HN 1.732 nan 8.380 nan 0.000 0.558 52 G N -0.117 108.654 108.800 -0.049 0.000 2.155 52 G HA2 -0.322 3.639 3.960 0.002 0.000 0.257 52 G HA3 -0.322 3.639 3.960 0.002 0.000 0.257 52 G C -0.319 174.535 174.900 -0.076 0.000 0.983 52 G CA 1.040 46.106 45.100 -0.058 0.000 0.676 52 G HN 0.869 nan 8.290 nan 0.000 0.528 53 E N -0.228 119.913 120.200 -0.098 0.000 2.222 53 E HA 0.553 4.904 4.350 0.002 0.000 0.267 53 E C 0.163 176.658 176.600 -0.175 0.000 0.884 53 E CA -0.936 55.389 56.400 -0.125 0.000 0.764 53 E CB 1.882 31.512 29.700 -0.117 0.000 1.169 53 E HN 0.109 nan 8.360 nan 0.000 0.413 54 V N 4.980 124.800 119.914 -0.156 0.000 2.529 54 V HA 0.016 4.137 4.120 0.002 0.000 0.292 54 V C 1.032 177.012 176.094 -0.191 0.000 1.028 54 V CA 0.398 62.606 62.300 -0.154 0.000 1.074 54 V CB 0.871 32.619 31.823 -0.125 0.000 0.958 54 V HN 0.689 nan 8.190 nan 0.000 0.481 55 V N 1.839 121.616 119.914 -0.229 0.000 3.432 55 V HA 0.722 4.843 4.120 0.002 0.000 0.298 55 V C 0.562 176.628 176.094 -0.047 0.000 1.464 55 V CA 0.615 62.752 62.300 -0.272 0.000 1.046 55 V CB 0.324 31.673 31.823 -0.791 0.000 0.887 55 V HN 0.891 nan 8.190 nan 0.000 0.441 56 G N 0.256 109.056 108.800 0.000 0.000 2.720 56 G HA2 0.633 4.594 3.960 0.002 0.000 0.295 56 G HA3 0.633 4.594 3.960 0.002 0.000 0.295 56 G C -0.864 174.122 174.900 0.144 0.000 1.437 56 G CA 0.158 45.313 45.100 0.092 0.000 0.886 56 G HN 0.687 nan 8.290 nan 0.000 0.509 57 T N -2.307 112.392 114.554 0.242 0.000 2.883 57 T HA 0.835 5.186 4.350 0.002 0.000 0.301 57 T C -1.115 173.786 174.700 0.335 0.000 1.158 57 T CA -0.796 61.517 62.100 0.356 0.000 1.007 57 T CB 1.918 71.150 68.868 0.606 0.000 1.186 57 T HN 1.595 nan 8.240 nan 0.000 0.499 61 G N -1.600 107.270 108.800 0.117 0.000 2.663 61 G HA2 0.725 4.686 3.960 0.002 0.000 0.299 61 G HA3 0.725 4.686 3.960 0.002 0.000 0.299 61 G C -2.409 172.639 174.900 0.246 0.000 1.372 61 G CA -0.649 44.564 45.100 0.189 0.000 0.781 61 G HN 1.581 nan 8.290 nan 0.000 0.491 62 Y N 0.739 121.100 120.300 0.102 0.000 2.442 62 Y HA 0.451 5.002 4.550 0.002 0.000 0.330 62 Y C -1.025 174.941 175.900 0.110 0.000 1.100 62 Y CA -1.607 56.542 58.100 0.083 0.000 1.034 62 Y CB 2.232 40.736 38.460 0.073 0.000 1.285 62 Y HN 0.610 nan 8.280 nan 0.000 0.440 63 D N 1.763 122.039 120.400 -0.208 0.000 2.462 63 D HA 0.356 4.997 4.640 0.002 0.000 0.221 63 D C 1.417 177.461 176.300 -0.426 0.000 1.173 63 D CA 0.384 54.254 54.000 -0.217 0.000 0.831 63 D CB 0.435 41.212 40.800 -0.039 0.000 1.001 63 D HN 1.036 nan 8.370 nan 0.000 0.499 64 G N -0.166 107.958 108.800 -1.126 0.000 2.195 64 G HA2 -0.368 3.593 3.960 0.002 0.000 0.246 64 G HA3 -0.368 3.593 3.960 0.002 0.000 0.246 64 G C 0.730 175.496 174.900 -0.224 0.000 0.984 64 G CA 0.608 45.289 45.100 -0.699 0.000 0.633 64 G HN 0.576 nan 8.290 nan 0.000 0.525 65 H N -0.914 118.032 119.070 -0.207 0.000 2.006 65 H HA 0.464 5.021 4.556 0.002 0.000 0.189 65 H C 0.941 176.401 175.328 0.220 0.000 0.887 65 H CA 0.697 56.785 56.048 0.067 0.000 0.958 65 H CB 0.624 30.393 29.762 0.011 0.000 1.163 65 H HN 0.210 nan 8.280 nan 0.000 0.364 66 R N 0.537 121.119 120.500 0.137 0.000 2.750 66 R HA 0.532 4.873 4.340 0.002 0.000 0.281 66 R C -0.202 176.258 176.300 0.266 0.000 0.972 66 R CA -0.394 55.777 56.100 0.118 0.000 0.912 66 R CB 1.585 31.915 30.300 0.050 0.000 1.187 66 R HN 0.426 nan 8.270 nan 0.000 0.464 67 G N 0.469 109.361 108.800 0.154 0.000 2.476 67 G HA2 0.399 4.360 3.960 0.002 0.000 0.269 67 G HA3 0.399 4.360 3.960 0.002 0.000 0.269 67 G C -0.417 174.502 174.900 0.031 0.000 1.195 67 G CA -0.145 45.022 45.100 0.112 0.000 0.843 67 G HN 0.564 nan 8.290 nan 0.000 0.545 68 S N -0.991 114.699 115.700 -0.017 0.000 2.661 68 S HA 0.869 5.340 4.470 0.002 0.000 0.285 68 S C -0.610 173.826 174.600 -0.274 0.000 1.138 68 S CA -0.419 57.657 58.200 -0.207 0.000 0.855 68 S CB 2.204 65.249 63.200 -0.258 0.000 1.136 68 S HN 1.872 nan 8.310 nan 0.000 0.484 69 A N 0.918 123.424 122.820 -0.522 0.000 2.437 69 A HA 0.772 5.093 4.320 0.002 0.000 0.293 69 A C -1.816 175.411 177.584 -0.594 0.000 1.038 69 A CA -0.689 51.124 52.037 -0.373 0.000 0.708 69 A CB 0.623 19.539 19.000 -0.139 0.000 1.251 69 A HN 0.766 nan 8.150 nan 0.000 0.409 70 Y N -0.682 119.578 120.300 -0.066 0.000 2.665 70 Y HA 0.567 5.118 4.550 0.002 0.000 0.336 70 Y C 0.060 175.897 175.900 -0.105 0.000 1.085 70 Y CA -1.085 56.920 58.100 -0.159 0.000 1.096 70 Y CB 0.685 39.009 38.460 -0.225 0.000 1.301 70 Y HN 0.667 nan 8.280 nan 0.000 0.493 71 Y N -0.411 119.811 120.300 -0.129 0.000 3.305 71 Y HA -0.208 4.343 4.550 0.002 0.000 0.212 71 Y C -0.317 175.533 175.900 -0.083 0.000 1.248 71 Y CA -0.308 57.579 58.100 -0.354 0.000 1.359 71 Y CB -1.419 36.624 38.460 -0.695 0.000 1.407 71 Y HN 0.409 nan 8.280 nan 0.000 0.572 72 L N 0.810 122.074 121.223 0.069 0.000 2.278 72 L HA 0.700 5.041 4.340 0.002 0.000 0.287 72 L C 0.652 177.582 176.870 0.100 0.000 1.072 72 L CA 0.739 55.647 54.840 0.113 0.000 0.819 72 L CB 0.708 42.821 42.059 0.089 0.000 1.176 72 L HN 0.265 nan 8.230 nan 0.000 0.435 73 G N 3.682 112.577 108.800 0.158 0.000 2.698 73 G HA2 0.638 4.599 3.960 0.002 0.000 0.293 73 G HA3 0.638 4.599 3.960 0.002 0.000 0.293 73 G C -2.148 172.848 174.900 0.160 0.000 1.437 73 G CA -0.523 44.667 45.100 0.151 0.000 0.852 73 G HN 0.489 nan 8.290 nan 0.000 0.499 74 V N 1.240 121.235 119.914 0.136 0.000 2.841 74 V HA 0.408 4.529 4.120 0.002 0.000 0.310 74 V C -0.407 175.803 176.094 0.192 0.000 1.090 74 V CA -1.114 61.278 62.300 0.153 0.000 0.930 74 V CB 1.887 33.789 31.823 0.131 0.000 1.014 74 V HN 0.919 nan 8.190 nan 0.000 0.425 75 H N 6.079 125.232 119.070 0.139 0.000 2.964 75 H HA 0.109 4.666 4.556 0.001 0.000 0.328 75 H C -1.896 173.560 175.328 0.214 0.000 1.030 75 H CA -1.213 54.947 56.048 0.186 0.000 1.445 75 H CB 1.923 31.819 29.762 0.224 0.000 1.449 75 H HN 0.317 nan 8.280 nan 0.000 0.581 76 P HA -0.123 nan 4.420 nan 0.000 0.220 76 P C 0.443 177.897 177.300 0.257 0.000 1.144 76 P CA 1.393 64.595 63.100 0.170 0.000 0.800 76 P CB 0.236 31.959 31.700 0.039 0.000 0.772 77 E N -2.509 117.995 120.200 0.507 0.000 2.463 77 E HA 0.118 4.469 4.350 0.002 0.000 0.193 77 E C 0.217 176.680 176.600 -0.228 0.000 1.041 77 E CA 0.049 56.509 56.400 0.100 0.000 0.879 77 E CB -0.056 29.646 29.700 0.003 0.000 0.997 77 E HN 0.341 nan 8.360 nan 0.000 0.478 78 F N -0.700 119.316 119.950 0.111 0.000 2.791 78 F HA 0.262 4.790 4.527 0.002 0.000 0.316 78 F C 1.624 177.458 175.800 0.057 0.000 1.134 78 F CA -0.394 57.637 58.000 0.051 0.000 1.222 78 F CB 0.677 39.698 39.000 0.034 0.000 1.034 78 F HN -0.182 nan 8.300 nan 0.000 0.516 79 R N 0.578 121.178 120.500 0.167 0.000 2.275 79 R HA 0.146 4.487 4.340 0.002 0.000 0.199 79 R C 2.114 178.455 176.300 0.068 0.000 0.989 79 R CA 0.874 57.044 56.100 0.116 0.000 1.016 79 R CB -0.436 29.917 30.300 0.088 0.000 0.918 79 R HN 0.276 nan 8.270 nan 0.000 0.473 80 G N -1.011 107.819 108.800 0.050 0.000 2.880 80 G HA2 -0.081 3.880 3.960 0.002 0.000 0.209 80 G HA3 -0.081 3.880 3.960 0.002 0.000 0.209 80 G C 0.943 175.863 174.900 0.034 0.000 1.157 80 G CA -0.210 44.907 45.100 0.029 0.000 0.779 80 G HN 0.207 nan 8.290 nan 0.000 0.539 81 R N -0.320 120.214 120.500 0.058 0.000 2.359 81 R HA 0.347 4.688 4.340 0.002 0.000 0.231 81 R C 1.505 177.835 176.300 0.050 0.000 0.913 81 R CA 0.497 56.631 56.100 0.057 0.000 1.075 81 R CB 0.425 30.775 30.300 0.084 0.000 1.087 81 R HN 0.196 nan 8.270 nan 0.000 0.515 82 G N 0.820 109.645 108.800 0.042 0.000 2.147 82 G HA2 -0.286 3.675 3.960 0.002 0.000 0.244 82 G HA3 -0.286 3.675 3.960 0.002 0.000 0.244 82 G C 0.775 175.697 174.900 0.037 0.000 1.005 82 G CA 0.349 45.468 45.100 0.031 0.000 0.713 82 G HN 0.327 nan 8.290 nan 0.000 0.515 83 I N 0.509 121.112 120.570 0.054 0.000 2.113 83 I HA -0.179 3.992 4.170 0.002 0.000 0.238 83 I C 3.160 179.304 176.117 0.046 0.000 1.070 83 I CA 1.914 63.248 61.300 0.057 0.000 1.332 83 I CB -0.634 37.413 38.000 0.078 0.000 1.044 83 I HN 0.331 nan 8.210 nan 0.000 0.402 84 A N 0.725 123.567 122.820 0.036 0.000 1.948 84 A HA -0.289 4.032 4.320 0.002 0.000 0.220 84 A C 2.026 179.612 177.584 0.002 0.000 1.177 84 A CA 2.576 54.623 52.037 0.016 0.000 0.636 84 A CB -1.012 17.974 19.000 -0.024 0.000 0.815 84 A HN 0.467 nan 8.150 nan 0.000 0.449 85 N N -0.116 118.582 118.700 -0.004 0.000 2.120 85 N HA -0.054 4.687 4.740 0.002 0.000 0.188 85 N C 1.838 177.367 175.510 0.031 0.000 1.024 85 N CA 1.652 54.706 53.050 0.006 0.000 0.852 85 N CB -0.351 38.139 38.487 0.004 0.000 1.003 85 N HN 0.454 nan 8.380 nan 0.000 0.424 86 A N -0.000 122.841 122.820 0.035 0.000 1.933 86 A HA -0.075 4.246 4.320 0.002 0.000 0.218 86 A C 1.998 179.613 177.584 0.051 0.000 1.175 86 A CA 0.919 52.980 52.037 0.040 0.000 0.628 86 A CB -0.630 18.392 19.000 0.037 0.000 0.814 86 A HN 0.214 nan 8.150 nan 0.000 0.444 87 L N -0.567 120.691 121.223 0.057 0.000 2.017 87 L HA -0.091 4.250 4.340 0.002 0.000 0.208 87 L C 2.299 179.220 176.870 0.084 0.000 1.073 87 L CA 1.415 56.300 54.840 0.075 0.000 0.745 87 L CB -0.832 41.277 42.059 0.084 0.000 0.894 87 L HN 0.240 nan 8.230 nan 0.000 0.432 88 L N -0.578 120.692 121.223 0.078 0.000 2.046 88 L HA -0.218 4.123 4.340 0.002 0.000 0.208 88 L C 2.320 179.253 176.870 0.105 0.000 1.077 88 L CA 1.793 56.696 54.840 0.106 0.000 0.747 88 L CB -1.770 40.361 42.059 0.120 0.000 0.896 88 L HN 0.490 nan 8.230 nan 0.000 0.432 89 N N 0.023 118.772 118.700 0.081 0.000 2.021 89 N HA -0.299 4.442 4.740 0.002 0.000 0.198 89 N C 2.033 177.577 175.510 0.056 0.000 1.041 89 N CA 1.790 54.879 53.050 0.065 0.000 0.862 89 N CB -0.009 38.507 38.487 0.048 0.000 1.048 89 N HN 0.038 nan 8.380 nan 0.000 0.427 90 R N 0.157 120.691 120.500 0.057 0.000 2.073 90 R HA -0.052 4.289 4.340 0.002 0.000 0.234 90 R C 2.124 178.458 176.300 0.056 0.000 1.134 90 R CA 1.149 57.281 56.100 0.052 0.000 0.952 90 R CB -1.079 29.254 30.300 0.055 0.000 0.850 90 R HN 0.436 nan 8.270 nan 0.000 0.433 91 L N 1.227 122.494 121.223 0.073 0.000 1.990 91 L HA -0.177 4.164 4.340 0.002 0.000 0.213 91 L C 1.712 178.610 176.870 0.047 0.000 1.072 91 L CA 2.096 56.980 54.840 0.073 0.000 0.755 91 L CB -0.698 41.417 42.059 0.093 0.000 0.889 91 L HN 0.341 nan 8.230 nan 0.000 0.432 92 E N -0.607 119.625 120.200 0.052 0.000 2.085 92 E HA -0.264 4.087 4.350 0.002 0.000 0.194 92 E C 2.139 178.735 176.600 -0.007 0.000 0.994 92 E CA 1.581 57.994 56.400 0.022 0.000 0.801 92 E CB -0.165 29.555 29.700 0.034 0.000 0.743 92 E HN 0.521 nan 8.360 nan 0.000 0.453 93 K N 0.719 121.123 120.400 0.006 0.000 2.148 93 K HA -0.079 4.242 4.320 0.002 0.000 0.204 93 K C 1.987 178.581 176.600 -0.011 0.000 1.050 93 K CA 0.787 57.071 56.287 -0.005 0.000 0.942 93 K CB 0.044 32.548 32.500 0.007 0.000 0.724 93 K HN -0.011 nan 8.250 nan 0.000 0.446 94 K N 0.685 121.086 120.400 0.001 0.000 2.217 94 K HA -0.018 4.303 4.320 0.002 0.000 0.202 94 K C 2.010 178.590 176.600 -0.033 0.000 1.051 94 K CA 0.675 56.964 56.287 0.003 0.000 0.952 94 K CB 0.068 32.588 32.500 0.034 0.000 0.736 94 K HN 0.080 nan 8.250 nan 0.000 0.453 95 L N 0.637 121.822 121.223 -0.063 0.000 2.044 95 L HA -0.136 4.205 4.340 0.002 0.000 0.205 95 L C 2.259 179.010 176.870 -0.198 0.000 1.075 95 L CA 1.025 55.764 54.840 -0.169 0.000 0.747 95 L CB -0.304 41.658 42.059 -0.161 0.000 0.903 95 L HN 0.126 nan 8.230 nan 0.000 0.435 96 I N 0.110 120.606 120.570 -0.123 0.000 2.163 96 I HA -0.329 3.842 4.170 0.002 0.000 0.243 96 I C 2.758 178.827 176.117 -0.080 0.000 1.085 96 I CA 1.283 62.522 61.300 -0.101 0.000 1.347 96 I CB -0.497 37.465 38.000 -0.064 0.000 1.044 96 I HN 0.219 nan 8.210 nan 0.000 0.408 97 A N 1.301 124.088 122.820 -0.056 0.000 2.032 97 A HA -0.225 4.096 4.320 0.002 0.000 0.221 97 A C 2.165 179.731 177.584 -0.029 0.000 1.165 97 A CA 1.992 54.010 52.037 -0.031 0.000 0.645 97 A CB -0.682 18.310 19.000 -0.013 0.000 0.807 97 A HN 0.645 nan 8.150 nan 0.000 0.453 98 R N -2.033 118.430 120.500 -0.062 0.000 2.468 98 R HA 0.405 4.746 4.340 0.002 0.000 0.280 98 R C 0.924 177.193 176.300 -0.051 0.000 0.963 98 R CA 0.649 56.729 56.100 -0.033 0.000 1.083 98 R CB -0.482 29.822 30.300 0.007 0.000 1.200 98 R HN 0.751 nan 8.270 nan 0.000 0.541 99 G N 0.956 109.699 108.800 -0.094 0.000 2.141 99 G HA2 -0.319 3.642 3.960 0.002 0.000 0.242 99 G HA3 -0.319 3.642 3.960 0.002 0.000 0.242 99 G C 0.129 174.948 174.900 -0.134 0.000 0.982 99 G CA 0.016 45.080 45.100 -0.060 0.000 0.662 99 G HN 0.512 nan 8.290 nan 0.000 0.527 100 C N 2.422 121.476 119.300 -0.409 0.000 2.651 100 C HA 0.553 5.014 4.460 0.002 0.000 0.410 100 C C 0.586 175.440 174.990 -0.225 0.000 1.372 100 C CA -0.682 58.004 59.018 -0.554 0.000 1.707 100 C CB 0.461 27.599 27.740 -1.003 0.000 2.501 100 C HN 0.418 nan 8.230 nan 0.000 0.598 101 P HA 0.085 nan 4.420 nan 0.000 0.230 101 P C -0.248 176.987 177.300 -0.108 0.000 1.168 101 P CA 0.986 64.029 63.100 -0.095 0.000 0.793 101 P CB 0.217 31.875 31.700 -0.069 0.000 0.851 102 K N -0.503 119.828 120.400 -0.115 0.000 2.557 102 K HA 0.480 4.801 4.320 0.002 0.000 0.261 102 K C -1.827 174.727 176.600 -0.077 0.000 0.932 102 K CA -0.891 55.333 56.287 -0.106 0.000 0.829 102 K CB 2.324 34.759 32.500 -0.108 0.000 1.358 102 K HN -0.103 nan 8.250 nan 0.000 0.430 103 I N 2.185 122.716 120.570 -0.065 0.000 2.562 103 I HA 0.386 4.557 4.170 0.002 0.000 0.301 103 I C -1.398 174.733 176.117 0.024 0.000 1.003 103 I CA -0.431 60.865 61.300 -0.007 0.000 1.127 103 I CB 1.826 39.849 38.000 0.038 0.000 1.304 103 I HN 0.671 nan 8.210 nan 0.000 0.446 104 Q N 7.029 126.838 119.800 0.016 0.000 2.331 104 Q HA 0.626 4.967 4.340 0.002 0.000 0.272 104 Q C -1.564 174.389 176.000 -0.079 0.000 1.062 104 Q CA -0.689 55.115 55.803 0.001 0.000 0.806 104 Q CB 3.248 31.981 28.738 -0.008 0.000 1.312 104 Q HN 0.568 nan 8.270 nan 0.000 0.431 105 I N 1.666 122.155 120.570 -0.135 0.000 2.619 105 I HA 0.352 4.523 4.170 0.002 0.000 0.292 105 I C -0.936 175.033 176.117 -0.247 0.000 1.100 105 I CA -1.042 60.088 61.300 -0.284 0.000 1.043 105 I CB 2.195 39.880 38.000 -0.524 0.000 1.239 105 I HN 0.462 nan 8.210 nan 0.000 0.420 106 N N 5.047 123.631 118.700 -0.194 0.000 2.438 106 N HA 0.498 5.239 4.740 0.002 0.000 0.282 106 N C -0.928 174.493 175.510 -0.149 0.000 1.037 106 N CA -0.323 52.651 53.050 -0.127 0.000 0.942 106 N CB 2.380 40.840 38.487 -0.046 0.000 1.136 106 N HN 0.189 nan 8.380 nan 0.000 0.481 107 V N 2.248 122.082 119.914 -0.132 0.000 2.540 107 V HA 0.394 4.515 4.120 0.002 0.000 0.302 107 V C -2.136 173.927 176.094 -0.051 0.000 1.035 107 V CA -1.895 60.352 62.300 -0.087 0.000 0.873 107 V CB 1.605 33.380 31.823 -0.080 0.000 0.992 107 V HN 0.497 nan 8.190 nan 0.000 0.428 108 P HA -0.017 nan 4.420 nan 0.000 0.259 108 P C 1.006 178.289 177.300 -0.028 0.000 1.163 108 P CA 0.311 63.402 63.100 -0.015 0.000 0.760 108 P CB 0.470 32.170 31.700 -0.000 0.000 0.762 109 E N 2.315 122.494 120.200 -0.035 0.000 2.153 109 E HA -0.237 4.114 4.350 0.002 0.000 0.194 109 E C 0.415 176.991 176.600 -0.040 0.000 0.988 109 E CA 1.183 57.551 56.400 -0.053 0.000 0.811 109 E CB -0.304 29.363 29.700 -0.055 0.000 0.746 109 E HN 0.398 nan 8.360 nan 0.000 0.466 110 D N 0.825 121.211 120.400 -0.023 0.000 2.347 110 D HA -0.061 4.580 4.640 0.002 0.000 0.215 110 D C 0.325 176.617 176.300 -0.013 0.000 0.976 110 D CA 0.327 54.318 54.000 -0.016 0.000 0.884 110 D CB -0.230 40.565 40.800 -0.009 0.000 0.915 110 D HN 0.097 nan 8.370 nan 0.000 0.526 111 N N 2.940 121.633 118.700 -0.012 0.000 2.895 111 N HA -0.025 4.717 4.740 0.002 0.000 0.277 111 N C -0.275 175.231 175.510 -0.007 0.000 1.185 111 N CA -0.133 52.914 53.050 -0.006 0.000 1.106 111 N CB 0.118 38.605 38.487 0.001 0.000 1.422 111 N HN 0.122 nan 8.380 nan 0.000 0.521 115 L N 2.072 123.342 121.223 0.079 0.000 2.042 115 L HA 0.173 4.514 4.340 0.002 0.000 0.210 115 L C 1.560 178.476 176.870 0.076 0.000 1.076 115 L CA 2.699 57.594 54.840 0.091 0.000 0.749 115 L CB -1.272 40.799 42.059 0.020 0.000 0.893 115 L HN 0.574 nan 8.230 nan 0.000 0.432 119 E N 0.909 121.241 120.200 0.220 0.000 2.077 119 E HA -0.222 4.129 4.350 0.002 0.000 0.193 119 E C 1.675 178.364 176.600 0.148 0.000 0.989 119 E CA 1.397 57.908 56.400 0.185 0.000 0.800 119 E CB -0.081 29.694 29.700 0.126 0.000 0.746 119 E HN 0.142 nan 8.360 nan 0.000 0.452 120 R N 0.545 121.106 120.500 0.102 0.000 2.139 120 R HA -0.111 4.230 4.340 0.002 0.000 0.243 120 R C 1.774 178.134 176.300 0.099 0.000 1.145 120 R CA 1.003 57.147 56.100 0.074 0.000 0.976 120 R CB -0.223 30.098 30.300 0.036 0.000 0.866 120 R HN 0.178 nan 8.270 nan 0.000 0.449 121 L N -1.333 119.992 121.223 0.170 0.000 2.653 121 L HA 0.307 4.648 4.340 0.002 0.000 0.231 121 L C 0.825 177.819 176.870 0.206 0.000 1.153 121 L CA 0.279 55.244 54.840 0.208 0.000 0.933 121 L CB 0.288 42.530 42.059 0.305 0.000 1.175 121 L HN 0.393 nan 8.230 nan 0.000 0.473 122 G N -0.827 108.073 108.800 0.168 0.000 2.149 122 G HA2 -0.309 3.652 3.960 0.002 0.000 0.235 122 G HA3 -0.309 3.652 3.960 0.002 0.000 0.235 122 G C -0.192 174.708 174.900 -0.001 0.000 1.018 122 G CA -0.479 44.655 45.100 0.056 0.000 0.728 122 G HN 0.293 nan 8.290 nan 0.000 0.508 123 Y N 0.627 120.968 120.300 0.069 0.000 2.316 123 Y HA 0.524 5.075 4.550 0.001 0.000 0.331 123 Y C 0.858 176.789 175.900 0.051 0.000 1.083 123 Y CA -0.459 57.675 58.100 0.057 0.000 1.206 123 Y CB 0.971 39.481 38.460 0.083 0.000 1.195 123 Y HN 0.078 nan 8.280 nan 0.000 0.497 124 E N 2.683 122.962 120.200 0.132 0.000 2.204 124 E HA 0.054 4.405 4.350 0.002 0.000 0.276 124 E C -0.808 175.876 176.600 0.139 0.000 0.974 124 E CA -0.617 55.846 56.400 0.106 0.000 0.815 124 E CB 1.074 30.797 29.700 0.038 0.000 1.119 124 E HN 0.714 nan 8.360 nan 0.000 0.393 125 H N 1.434 120.529 119.070 0.042 0.000 2.722 125 H HA 0.357 4.914 4.556 0.001 0.000 0.328 125 H C -0.993 174.343 175.328 0.013 0.000 1.067 125 H CA -0.428 55.634 56.048 0.023 0.000 1.447 125 H CB 0.880 30.654 29.762 0.019 0.000 1.469 125 H HN 0.456 nan 8.280 nan 0.000 0.544 126 A N 4.294 127.017 122.820 -0.161 0.000 2.303 126 A HA 0.146 4.467 4.320 0.002 0.000 0.317 126 A C -0.120 177.198 177.584 -0.445 0.000 1.149 126 A CA -0.824 51.066 52.037 -0.245 0.000 0.822 126 A CB 0.585 19.541 19.000 -0.073 0.000 1.131 126 A HN 0.862 nan 8.150 nan 0.000 0.493 127 D N 2.015 122.228 120.400 -0.312 0.000 2.896 127 D HA 0.317 4.958 4.640 0.002 0.000 0.240 127 D C -0.045 176.204 176.300 -0.085 0.000 1.193 127 D CA 0.408 54.276 54.000 -0.219 0.000 0.983 127 D CB 0.002 40.707 40.800 -0.159 0.000 1.074 127 D HN 0.396 nan 8.370 nan 0.000 0.496 128 V N -2.084 117.802 119.914 -0.046 0.000 2.914 128 V HA 0.565 4.687 4.120 0.002 0.000 0.314 128 V C -0.241 175.869 176.094 0.026 0.000 1.084 128 V CA -1.126 61.170 62.300 -0.006 0.000 0.963 128 V CB 2.445 34.266 31.823 -0.003 0.000 1.025 128 V HN -0.020 nan 8.190 nan 0.000 0.432 129 L N 2.674 123.907 121.223 0.017 0.000 2.289 129 L HA 0.518 4.859 4.340 0.002 0.000 0.285 129 L C 0.625 177.502 176.870 0.012 0.000 1.049 129 L CA -0.108 54.742 54.840 0.017 0.000 0.804 129 L CB 1.688 43.752 42.059 0.007 0.000 1.195 129 L HN 0.892 nan 8.230 nan 0.000 0.428 130 S N 3.287 118.994 115.700 0.012 0.000 2.499 130 S HA 0.548 5.019 4.470 0.002 0.000 0.275 130 S C -0.502 174.096 174.600 -0.004 0.000 1.257 130 S CA -0.546 57.658 58.200 0.007 0.000 1.050 130 S CB 0.295 63.500 63.200 0.008 0.000 0.937 130 S HN 0.309 nan 8.310 nan 0.000 0.490 131 L N 4.240 125.460 121.223 -0.005 0.000 2.365 131 L HA 0.810 5.151 4.340 0.002 0.000 0.273 131 L C 0.503 177.364 176.870 -0.015 0.000 1.000 131 L CA -0.041 54.791 54.840 -0.014 0.000 0.819 131 L CB 1.658 43.709 42.059 -0.012 0.000 1.284 131 L HN 0.809 nan 8.230 nan 0.000 0.418 132 G N 1.668 110.452 108.800 -0.026 0.000 2.612 132 G HA2 0.674 4.635 3.960 0.002 0.000 0.298 132 G HA3 0.674 4.635 3.960 0.002 0.000 0.298 132 G C -1.689 173.190 174.900 -0.035 0.000 1.336 132 G CA -0.535 44.549 45.100 -0.027 0.000 0.953 132 G HN 0.446 nan 8.290 nan 0.000 0.482 133 K N 0.695 121.078 120.400 -0.029 0.000 2.535 133 K HA 0.451 4.772 4.320 0.002 0.000 0.250 133 K C -0.803 175.782 176.600 -0.025 0.000 0.948 133 K CA -0.983 55.286 56.287 -0.030 0.000 0.796 133 K CB 1.988 34.474 32.500 -0.024 0.000 1.216 133 K HN 0.374 nan 8.250 nan 0.000 0.432 134 R N 4.310 124.794 120.500 -0.028 0.000 2.370 134 R HA 0.138 4.479 4.340 0.002 0.000 0.309 134 R C 0.537 176.831 176.300 -0.010 0.000 1.059 134 R CA 0.322 56.412 56.100 -0.015 0.000 0.981 134 R CB 0.116 30.408 30.300 -0.014 0.000 0.972 134 R HN 0.740 nan 8.270 nan 0.000 0.437 135 L N 3.974 125.193 121.223 -0.006 0.000 2.286 135 L HA 0.305 4.646 4.340 0.002 0.000 0.203 135 L C 0.413 177.284 176.870 0.002 0.000 1.068 135 L CA 0.424 55.261 54.840 -0.004 0.000 0.811 135 L CB 0.106 42.161 42.059 -0.007 0.000 0.989 135 L HN 0.497 nan 8.230 nan 0.000 0.467 136 I N 0.026 120.599 120.570 0.006 0.000 2.466 136 I HA 0.183 4.354 4.170 0.002 0.000 0.289 136 I C -0.275 175.858 176.117 0.026 0.000 1.026 136 I CA -0.376 60.932 61.300 0.014 0.000 1.078 136 I CB 2.601 40.609 38.000 0.012 0.000 1.249 136 I HN 0.011 nan 8.210 nan 0.000 0.429 137 E N 5.073 125.293 120.200 0.033 0.000 2.289 137 E HA 0.132 4.483 4.350 0.002 0.000 0.278 137 E C -1.132 175.505 176.600 0.062 0.000 1.032 137 E CA -0.599 55.831 56.400 0.049 0.000 0.854 137 E CB 0.876 30.601 29.700 0.043 0.000 1.046 137 E HN 0.376 nan 8.360 nan 0.000 0.409 138 D N 4.171 124.623 120.400 0.088 0.000 2.249 138 D HA 0.113 4.754 4.640 0.002 0.000 0.246 138 D C -0.370 176.009 176.300 0.132 0.000 1.114 138 D CA -0.302 53.760 54.000 0.103 0.000 0.854 138 D CB 1.156 42.023 40.800 0.111 0.000 1.132 138 D HN 0.369 nan 8.370 nan 0.000 0.461 139 E N 0.580 120.852 120.200 0.119 0.000 2.447 139 E HA 0.009 4.360 4.350 0.002 0.000 0.259 139 E C 0.458 177.165 176.600 0.178 0.000 1.196 139 E CA 0.014 56.487 56.400 0.121 0.000 0.995 139 E CB 0.638 30.399 29.700 0.101 0.000 0.974 139 E HN 0.318 nan 8.360 nan 0.000 0.465 140 E N 0.376 120.652 120.200 0.126 0.000 2.404 140 E HA 0.124 4.475 4.350 0.002 0.000 0.261 140 E C -0.944 175.742 176.600 0.142 0.000 1.074 140 E CA -0.103 56.346 56.400 0.082 0.000 0.917 140 E CB 0.384 30.085 29.700 0.002 0.000 0.965 140 E HN 0.463 nan 8.360 nan 0.000 0.433 141 Y N 0.000 120.319 120.300 0.031 0.000 2.660 141 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 141 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 141 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 141 Y HN 0.000 nan 8.280 nan 0.000 0.758