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 2obx_1_I DATA FIRST_RESID 10 DATA SEQUENCE ETVRIAVVRA RWHADIVDQC VSAFEAEMAD IGGDRFAVDV FDVPGAYEIP DATA SEQUENCE LHARTLAETG RYGAVLGTAF VVNGGIYRHE FVASAVIDGM MNVQLSTGVP DATA SEQUENCE VLSAVLTPHN YHDSAEHHRF FFEHFTVKGK EAARACVEIL AAREKI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.519 176.600 -0.135 0.000 1.382 10 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 10 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 11 T N 1.884 116.372 114.554 -0.111 0.000 2.727 11 T HA 0.506 4.856 4.350 0.000 0.000 0.298 11 T C 0.117 174.752 174.700 -0.110 0.000 0.942 11 T CA -0.287 61.740 62.100 -0.121 0.000 0.997 11 T CB 0.376 69.201 68.868 -0.071 0.000 0.917 11 T HN 0.626 nan 8.240 nan 0.000 0.487 12 V N 5.651 125.469 119.914 -0.159 0.000 2.461 12 V HA 0.353 4.474 4.120 0.000 0.000 0.275 12 V C 0.693 176.842 176.094 0.091 0.000 1.047 12 V CA -0.808 61.461 62.300 -0.051 0.000 0.955 12 V CB 0.664 32.443 31.823 -0.073 0.000 0.988 12 V HN 0.646 nan 8.190 nan 0.000 0.471 13 R N 3.992 124.547 120.500 0.092 0.000 2.297 13 R HA 0.560 4.900 4.340 0.000 0.000 0.308 13 R C -1.000 175.544 176.300 0.407 0.000 1.029 13 R CA -0.544 55.659 56.100 0.171 0.000 0.929 13 R CB 1.452 31.673 30.300 -0.132 0.000 1.046 13 R HN 0.493 nan 8.270 nan 0.000 0.461 14 I N 1.653 122.502 120.570 0.464 0.000 2.465 14 I HA 0.346 4.516 4.170 0.000 0.000 0.291 14 I C -0.076 176.271 176.117 0.384 0.000 1.014 14 I CA -0.408 61.148 61.300 0.425 0.000 1.093 14 I CB 2.004 40.219 38.000 0.358 0.000 1.267 14 I HN 0.581 nan 8.210 nan 0.000 0.431 15 A N 5.995 128.906 122.820 0.152 0.000 2.317 15 A HA 0.842 5.163 4.320 0.000 0.000 0.327 15 A C -0.839 176.763 177.584 0.030 0.000 1.178 15 A CA -0.559 51.476 52.037 -0.004 0.000 0.817 15 A CB 1.010 19.668 19.000 -0.570 0.000 1.189 15 A HN 0.433 nan 8.150 nan 0.000 0.489 16 V N 2.835 122.809 119.914 0.099 0.000 2.417 16 V HA 0.417 4.537 4.120 0.000 0.000 0.291 16 V C -0.450 175.698 176.094 0.089 0.000 1.024 16 V CA -0.430 61.858 62.300 -0.019 0.000 0.861 16 V CB 1.559 33.340 31.823 -0.071 0.000 0.985 16 V HN 0.610 nan 8.190 nan 0.000 0.436 17 V N 6.500 126.429 119.914 0.025 0.000 2.304 17 V HA 0.491 4.611 4.120 0.000 0.000 0.278 17 V C 0.138 176.242 176.094 0.016 0.000 1.018 17 V CA -0.724 61.619 62.300 0.072 0.000 0.814 17 V CB 1.146 33.003 31.823 0.057 0.000 1.021 17 V HN 0.989 nan 8.190 nan 0.000 0.440 18 R N 3.776 124.295 120.500 0.032 0.000 2.589 18 R HA 0.907 5.247 4.340 0.000 0.000 0.293 18 R C -0.131 176.203 176.300 0.055 0.000 0.963 18 R CA -0.492 55.632 56.100 0.040 0.000 0.905 18 R CB 1.849 32.178 30.300 0.048 0.000 1.144 18 R HN 0.554 nan 8.270 nan 0.000 0.459 19 A N 2.110 124.982 122.820 0.086 0.000 2.332 19 A HA 0.298 4.618 4.320 0.000 0.000 0.258 19 A C 0.378 178.059 177.584 0.163 0.000 1.087 19 A CA -0.741 51.365 52.037 0.115 0.000 0.802 19 A CB 0.498 19.573 19.000 0.126 0.000 1.042 19 A HN 0.798 nan 8.150 nan 0.000 0.489 20 R N -0.446 120.175 120.500 0.202 0.000 2.362 20 R HA 0.037 4.377 4.340 0.000 0.000 0.227 20 R C -1.004 175.436 176.300 0.234 0.000 0.905 20 R CA -0.149 56.060 56.100 0.182 0.000 1.067 20 R CB -0.069 30.305 30.300 0.123 0.000 1.078 20 R HN 0.737 nan 8.270 nan 0.000 0.516 21 W N 2.375 123.702 121.300 0.044 0.000 2.266 21 W HA 0.134 4.794 4.660 -0.000 0.000 0.317 21 W C 0.818 177.396 176.519 0.098 0.000 1.310 21 W CA 0.528 57.870 57.345 -0.006 0.000 1.207 21 W CB 0.248 29.722 29.460 0.024 0.000 1.199 21 W HN 0.297 nan 8.180 nan 0.000 0.544 22 H N 1.298 120.506 119.070 0.230 0.000 2.820 22 H HA -0.252 4.304 4.556 0.000 0.000 0.295 22 H C 1.510 176.912 175.328 0.124 0.000 1.187 22 H CA 0.781 56.941 56.048 0.186 0.000 1.144 22 H CB -1.579 28.331 29.762 0.245 0.000 1.354 22 H HN 0.629 nan 8.280 nan 0.000 0.395 23 A N 0.644 123.576 122.820 0.187 0.000 1.929 23 A HA -0.326 3.994 4.320 0.000 0.000 0.221 23 A C 2.333 180.000 177.584 0.138 0.000 1.211 23 A CA 2.348 54.472 52.037 0.144 0.000 0.657 23 A CB -0.391 18.672 19.000 0.105 0.000 0.827 23 A HN 0.669 nan 8.150 nan 0.000 0.462 24 D N -0.174 120.335 120.400 0.181 0.000 2.204 24 D HA -0.217 4.423 4.640 0.000 0.000 0.189 24 D C 1.870 178.296 176.300 0.210 0.000 1.006 24 D CA 2.261 56.417 54.000 0.260 0.000 0.855 24 D CB -0.192 40.830 40.800 0.371 0.000 0.946 24 D HN 0.552 nan 8.370 nan 0.000 0.448 25 I N 0.222 120.810 120.570 0.031 0.000 2.406 25 I HA -0.179 3.991 4.170 0.000 0.000 0.249 25 I C 2.675 178.570 176.117 -0.370 0.000 1.122 25 I CA 0.216 61.326 61.300 -0.318 0.000 1.431 25 I CB -0.136 37.405 38.000 -0.764 0.000 1.087 25 I HN -0.045 nan 8.210 nan 0.000 0.424 26 V N 1.009 120.827 119.914 -0.161 0.000 2.343 26 V HA -0.300 3.821 4.120 0.000 0.000 0.247 26 V C 1.987 178.162 176.094 0.135 0.000 1.051 26 V CA 2.011 64.384 62.300 0.121 0.000 1.036 26 V CB -0.648 31.277 31.823 0.170 0.000 0.654 26 V HN 0.374 nan 8.190 nan 0.000 0.451 27 D N -0.609 119.829 120.400 0.064 0.000 2.265 27 D HA -0.148 4.492 4.640 0.000 0.000 0.208 27 D C 2.309 178.606 176.300 -0.006 0.000 0.977 27 D CA 0.771 54.798 54.000 0.046 0.000 0.871 27 D CB -0.170 40.666 40.800 0.060 0.000 0.925 27 D HN 0.394 nan 8.370 nan 0.000 0.485 28 Q N -0.553 119.191 119.800 -0.094 0.000 2.297 28 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 28 Q C 2.277 178.239 176.000 -0.063 0.000 0.962 28 Q CA 0.433 56.110 55.803 -0.209 0.000 0.879 28 Q CB -0.410 28.001 28.738 -0.545 0.000 0.947 28 Q HN 0.411 nan 8.270 nan 0.000 0.462 29 C N -0.697 118.642 119.300 0.065 0.000 2.507 29 C HA 0.060 4.520 4.460 0.000 0.000 0.280 29 C C 2.618 177.632 174.990 0.039 0.000 1.345 29 C CA 0.157 59.187 59.018 0.021 0.000 1.736 29 C CB -0.684 27.039 27.740 -0.028 0.000 2.060 29 C HN 0.230 nan 8.230 nan 0.000 0.498 30 V N 2.397 122.342 119.914 0.052 0.000 2.427 30 V HA -0.123 3.998 4.120 0.000 0.000 0.248 30 V C 2.903 179.064 176.094 0.113 0.000 1.051 30 V CA 2.411 64.751 62.300 0.067 0.000 1.048 30 V CB -0.846 31.004 31.823 0.044 0.000 0.666 30 V HN 0.820 nan 8.190 nan 0.000 0.456 31 S N 1.181 116.916 115.700 0.059 0.000 2.357 31 S HA -0.091 4.379 4.470 0.000 0.000 0.221 31 S C 2.165 176.785 174.600 0.033 0.000 1.031 31 S CA 1.180 59.405 58.200 0.041 0.000 0.982 31 S CB -0.569 62.637 63.200 0.010 0.000 0.853 31 S HN 0.529 nan 8.310 nan 0.000 0.458 32 A N 1.339 124.168 122.820 0.015 0.000 1.908 32 A HA 0.014 4.334 4.320 0.000 0.000 0.218 32 A C 2.035 179.623 177.584 0.008 0.000 1.181 32 A CA 1.621 53.651 52.037 -0.012 0.000 0.627 32 A CB -1.206 17.769 19.000 -0.041 0.000 0.818 32 A HN 0.621 nan 8.150 nan 0.000 0.445 33 F N 0.547 120.449 119.950 -0.079 0.000 2.134 33 F HA -0.133 4.395 4.527 0.000 0.000 0.299 33 F C 2.154 177.914 175.800 -0.066 0.000 1.097 33 F CA 2.092 60.044 58.000 -0.081 0.000 1.264 33 F CB -0.157 38.798 39.000 -0.075 0.000 1.001 33 F HN 0.379 nan 8.300 nan 0.000 0.479 34 E N -0.149 120.129 120.200 0.130 0.000 2.338 34 E HA -0.133 4.217 4.350 0.000 0.000 0.197 34 E C 2.039 178.597 176.600 -0.070 0.000 1.007 34 E CA 0.669 57.095 56.400 0.043 0.000 0.849 34 E CB -0.114 29.652 29.700 0.110 0.000 0.774 34 E HN 0.535 nan 8.360 nan 0.000 0.506 35 A N 1.005 123.775 122.820 -0.084 0.000 1.861 35 A HA -0.081 4.239 4.320 0.000 0.000 0.212 35 A C 1.953 179.456 177.584 -0.135 0.000 1.199 35 A CA 0.641 52.628 52.037 -0.083 0.000 0.613 35 A CB -0.227 18.737 19.000 -0.059 0.000 0.846 35 A HN 0.117 nan 8.150 nan 0.000 0.446 36 E N -0.833 119.249 120.200 -0.197 0.000 2.160 36 E HA -0.213 4.137 4.350 0.000 0.000 0.195 36 E C 1.812 178.233 176.600 -0.298 0.000 0.991 36 E CA 1.365 57.625 56.400 -0.234 0.000 0.810 36 E CB -0.264 29.270 29.700 -0.276 0.000 0.742 36 E HN 0.527 nan 8.360 nan 0.000 0.466 37 M N -0.162 119.196 119.600 -0.402 0.000 2.216 37 M HA 0.026 4.506 4.480 0.000 0.000 0.264 37 M C 2.009 178.223 176.300 -0.143 0.000 1.080 37 M CA 1.331 56.385 55.300 -0.410 0.000 1.153 37 M CB -0.250 32.024 32.600 -0.544 0.000 1.356 37 M HN 0.059 nan 8.290 nan 0.000 0.432 38 A N -0.241 122.525 122.820 -0.091 0.000 1.903 38 A HA 0.023 4.343 4.320 0.000 0.000 0.213 38 A C 1.959 179.540 177.584 -0.005 0.000 1.185 38 A CA 1.863 53.895 52.037 -0.008 0.000 0.628 38 A CB -1.784 17.214 19.000 -0.003 0.000 0.830 38 A HN 0.536 nan 8.150 nan 0.000 0.446 39 D N 0.646 121.026 120.400 -0.034 0.000 2.190 39 D HA -0.118 4.522 4.640 0.000 0.000 0.200 39 D C 1.498 177.792 176.300 -0.010 0.000 0.992 39 D CA 1.455 55.440 54.000 -0.025 0.000 0.854 39 D CB -1.062 39.713 40.800 -0.042 0.000 0.936 39 D HN 0.843 nan 8.370 nan 0.000 0.462 40 I N -1.566 119.001 120.570 -0.005 0.000 3.600 40 I HA 0.431 4.601 4.170 0.000 0.000 0.300 40 I C 1.245 177.399 176.117 0.062 0.000 1.284 40 I CA -0.537 60.780 61.300 0.028 0.000 1.259 40 I CB -0.997 37.030 38.000 0.045 0.000 1.081 40 I HN 0.082 nan 8.210 nan 0.000 0.465 41 G N 1.167 109.990 108.800 0.038 0.000 2.368 41 G HA2 0.296 4.256 3.960 0.000 0.000 0.233 41 G HA3 0.296 4.256 3.960 0.000 0.000 0.233 41 G C 0.695 175.611 174.900 0.028 0.000 1.267 41 G CA 0.418 45.541 45.100 0.037 0.000 0.873 41 G HN 0.854 nan 8.290 nan 0.000 0.539 42 G N -1.006 107.806 108.800 0.020 0.000 4.569 42 G HA2 0.476 4.436 3.960 0.000 0.000 0.221 42 G HA3 0.476 4.436 3.960 0.000 0.000 0.221 42 G C 0.428 175.318 174.900 -0.017 0.000 0.778 42 G CA 1.113 46.213 45.100 -0.000 0.000 1.115 42 G HN 2.017 nan 8.290 nan 0.000 0.774 43 D N -2.351 118.046 120.400 -0.006 0.000 3.079 43 D HA -0.030 4.610 4.640 0.000 0.000 0.214 43 D C 1.855 178.116 176.300 -0.066 0.000 1.145 43 D CA 3.046 57.034 54.000 -0.020 0.000 0.958 43 D CB -2.158 38.626 40.800 -0.027 0.000 1.117 43 D HN 1.716 nan 8.370 nan 0.000 0.416 44 R N -1.037 119.411 120.500 -0.085 0.000 2.088 44 R HA 0.451 4.791 4.340 0.000 0.000 0.232 44 R C 1.285 177.310 176.300 -0.458 0.000 1.136 44 R CA 1.908 57.839 56.100 -0.282 0.000 0.926 44 R CB -0.590 29.577 30.300 -0.221 0.000 0.837 44 R HN 0.962 nan 8.270 nan 0.000 0.429 45 F N -1.964 117.983 119.950 -0.005 0.000 2.575 45 F HA 0.736 5.264 4.527 0.000 0.000 0.330 45 F C 0.371 176.183 175.800 0.019 0.000 1.056 45 F CA -1.069 56.936 58.000 0.009 0.000 0.964 45 F CB 2.445 41.443 39.000 -0.004 0.000 1.258 45 F HN 0.423 nan 8.300 nan 0.000 0.484 46 A N 0.892 123.864 122.820 0.254 0.000 2.408 46 A HA 0.728 5.048 4.320 0.000 0.000 0.295 46 A C -1.827 175.889 177.584 0.220 0.000 1.040 46 A CA -0.642 51.499 52.037 0.174 0.000 0.707 46 A CB 1.191 20.261 19.000 0.116 0.000 1.235 46 A HN 0.490 nan 8.150 nan 0.000 0.418 47 V N 3.255 123.278 119.914 0.182 0.000 2.347 47 V HA 0.352 4.472 4.120 0.000 0.000 0.280 47 V C -0.839 175.354 176.094 0.165 0.000 1.021 47 V CA -0.599 61.829 62.300 0.212 0.000 0.847 47 V CB 1.344 33.285 31.823 0.196 0.000 0.990 47 V HN 0.834 nan 8.190 nan 0.000 0.444 48 D N 3.741 124.269 120.400 0.214 0.000 2.233 48 D HA 0.467 5.108 4.640 0.000 0.000 0.240 48 D C -0.496 175.737 176.300 -0.111 0.000 1.074 48 D CA -0.128 53.905 54.000 0.056 0.000 0.838 48 D CB 2.548 43.530 40.800 0.303 0.000 1.124 48 D HN 0.255 nan 8.370 nan 0.000 0.475 49 V N 3.184 122.894 119.914 -0.340 0.000 2.398 49 V HA 0.431 4.551 4.120 0.000 0.000 0.286 49 V C -0.461 175.308 176.094 -0.543 0.000 1.026 49 V CA -0.636 61.508 62.300 -0.260 0.000 0.868 49 V CB 0.736 32.496 31.823 -0.106 0.000 0.982 49 V HN 0.322 nan 8.190 nan 0.000 0.443 50 F N 1.629 121.602 119.950 0.039 0.000 2.507 50 F HA 0.500 5.027 4.527 0.000 0.000 0.325 50 F C 0.166 175.965 175.800 -0.001 0.000 1.116 50 F CA -0.919 57.117 58.000 0.060 0.000 0.930 50 F CB 1.502 40.595 39.000 0.156 0.000 1.146 50 F HN 0.390 nan 8.300 nan 0.000 0.447 51 D N 1.971 122.447 120.400 0.127 0.000 2.304 51 D HA 0.509 5.149 4.640 0.000 0.000 0.250 51 D C -0.831 175.435 176.300 -0.057 0.000 1.107 51 D CA 0.256 54.280 54.000 0.040 0.000 0.885 51 D CB 1.643 42.467 40.800 0.040 0.000 1.192 51 D HN 0.159 nan 8.370 nan 0.000 0.436 52 V N 4.704 124.586 119.914 -0.054 0.000 2.686 52 V HA 0.191 4.311 4.120 0.000 0.000 0.306 52 V C -1.711 174.392 176.094 0.015 0.000 1.065 52 V CA -1.525 60.713 62.300 -0.103 0.000 0.894 52 V CB 2.331 34.058 31.823 -0.161 0.000 1.004 52 V HN 0.405 nan 8.190 nan 0.000 0.424 53 P HA -0.066 nan 4.420 nan 0.000 0.215 53 P C 0.544 177.978 177.300 0.224 0.000 1.163 53 P CA 1.642 64.824 63.100 0.136 0.000 0.894 53 P CB 0.253 32.025 31.700 0.119 0.000 0.791 54 G N -3.804 105.057 108.800 0.101 0.000 2.725 54 G HA2 0.485 4.445 3.960 0.000 0.000 0.288 54 G HA3 0.485 4.445 3.960 0.000 0.000 0.288 54 G C 0.539 175.420 174.900 -0.031 0.000 1.399 54 G CA 0.021 45.105 45.100 -0.027 0.000 0.859 54 G HN 0.094 nan 8.290 nan 0.000 0.479 55 A N -0.580 122.193 122.820 -0.078 0.000 1.908 55 A HA -0.106 4.214 4.320 0.000 0.000 0.218 55 A C 2.001 179.594 177.584 0.015 0.000 1.181 55 A CA 2.237 54.260 52.037 -0.023 0.000 0.627 55 A CB -0.913 18.066 19.000 -0.036 0.000 0.818 55 A HN 0.867 nan 8.150 nan 0.000 0.445 56 Y N 0.777 121.004 120.300 -0.121 0.000 2.298 56 Y HA -0.197 4.353 4.550 0.001 0.000 0.287 56 Y C 1.678 177.545 175.900 -0.056 0.000 1.164 56 Y CA 2.121 60.169 58.100 -0.086 0.000 1.229 56 Y CB -0.139 38.262 38.460 -0.098 0.000 0.977 56 Y HN 0.405 nan 8.280 nan 0.000 0.538 57 E N -0.568 119.651 120.200 0.032 0.000 2.476 57 E HA 0.064 4.414 4.350 0.000 0.000 0.191 57 E C 1.761 178.330 176.600 -0.052 0.000 1.064 57 E CA 0.230 56.615 56.400 -0.024 0.000 0.866 57 E CB -0.188 29.509 29.700 -0.004 0.000 0.952 57 E HN 0.547 nan 8.360 nan 0.000 0.492 58 I N 0.623 121.160 120.570 -0.056 0.000 2.277 58 I HA -0.079 4.091 4.170 0.000 0.000 0.243 58 I C -0.865 175.229 176.117 -0.038 0.000 1.094 58 I CA 0.474 61.752 61.300 -0.037 0.000 1.393 58 I CB -0.978 37.001 38.000 -0.033 0.000 1.078 58 I HN 0.081 nan 8.210 nan 0.000 0.417 59 P HA -0.223 nan 4.420 nan 0.000 0.213 59 P C 1.884 179.141 177.300 -0.072 0.000 1.170 59 P CA 1.314 64.360 63.100 -0.091 0.000 0.902 59 P CB -0.043 31.572 31.700 -0.141 0.000 0.789 60 L N -1.574 119.603 121.223 -0.077 0.000 2.127 60 L HA -0.184 4.156 4.340 0.000 0.000 0.211 60 L C 2.223 179.078 176.870 -0.025 0.000 1.089 60 L CA 2.035 56.843 54.840 -0.054 0.000 0.757 60 L CB -1.395 40.636 42.059 -0.048 0.000 0.899 60 L HN -0.009 nan 8.230 nan 0.000 0.434 61 H N -0.857 118.148 119.070 -0.108 0.000 2.403 61 H HA 0.124 4.680 4.556 0.000 0.000 0.298 61 H C 2.147 177.374 175.328 -0.168 0.000 1.059 61 H CA 1.317 57.288 56.048 -0.128 0.000 1.363 61 H CB 0.056 29.755 29.762 -0.105 0.000 1.410 61 H HN 0.449 nan 8.280 nan 0.000 0.528 62 A N 0.488 123.277 122.820 -0.051 0.000 1.930 62 A HA -0.150 4.170 4.320 0.000 0.000 0.217 62 A C 2.338 179.843 177.584 -0.131 0.000 1.175 62 A CA 1.567 53.536 52.037 -0.112 0.000 0.627 62 A CB -0.510 18.447 19.000 -0.073 0.000 0.815 62 A HN 0.447 nan 8.150 nan 0.000 0.443 63 R N -0.630 119.807 120.500 -0.104 0.000 2.070 63 R HA -0.118 4.223 4.340 0.000 0.000 0.233 63 R C 2.168 178.400 176.300 -0.113 0.000 1.137 63 R CA 2.247 58.292 56.100 -0.090 0.000 0.945 63 R CB -0.817 29.439 30.300 -0.073 0.000 0.845 63 R HN 0.425 nan 8.270 nan 0.000 0.430 64 T N 1.645 116.107 114.554 -0.154 0.000 2.684 64 T HA -0.161 4.190 4.350 0.000 0.000 0.267 64 T C 1.839 176.418 174.700 -0.201 0.000 1.036 64 T CA 1.639 63.633 62.100 -0.177 0.000 1.148 64 T CB -0.224 68.504 68.868 -0.234 0.000 0.863 64 T HN 0.156 nan 8.240 nan 0.000 0.436 65 L N 0.710 121.749 121.223 -0.307 0.000 1.994 65 L HA -0.115 4.225 4.340 0.000 0.000 0.208 65 L C 3.083 179.901 176.870 -0.086 0.000 1.071 65 L CA 1.406 56.056 54.840 -0.317 0.000 0.745 65 L CB -0.726 40.982 42.059 -0.584 0.000 0.892 65 L HN 0.251 nan 8.230 nan 0.000 0.431 66 A N -0.343 122.423 122.820 -0.089 0.000 1.986 66 A HA -0.232 4.088 4.320 0.000 0.000 0.220 66 A C 1.966 179.564 177.584 0.023 0.000 1.171 66 A CA 1.717 53.756 52.037 0.003 0.000 0.640 66 A CB -0.520 18.466 19.000 -0.023 0.000 0.811 66 A HN 0.527 nan 8.150 nan 0.000 0.451 67 E N -0.351 119.840 120.200 -0.014 0.000 2.512 67 E HA -0.043 4.307 4.350 0.000 0.000 0.195 67 E C 1.509 178.110 176.600 0.001 0.000 1.083 67 E CA 0.809 57.202 56.400 -0.010 0.000 0.873 67 E CB -0.223 29.460 29.700 -0.029 0.000 0.897 67 E HN 0.876 nan 8.360 nan 0.000 0.514 68 T N -3.501 111.069 114.554 0.027 0.000 3.057 68 T HA 0.154 4.504 4.350 0.000 0.000 0.254 68 T C 1.723 176.433 174.700 0.017 0.000 1.094 68 T CA 0.498 62.614 62.100 0.027 0.000 1.088 68 T CB 0.356 69.262 68.868 0.064 0.000 0.934 68 T HN 0.223 nan 8.240 nan 0.000 0.497 69 G N 2.068 110.890 108.800 0.036 0.000 2.184 69 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 69 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 69 G C 0.953 175.839 174.900 -0.025 0.000 0.975 69 G CA 0.340 45.449 45.100 0.014 0.000 0.642 69 G HN 0.569 nan 8.290 nan 0.000 0.536 70 R N -0.911 119.544 120.500 -0.076 0.000 2.334 70 R HA 0.309 4.650 4.340 0.000 0.000 0.220 70 R C -0.287 175.693 176.300 -0.534 0.000 0.917 70 R CA 0.326 56.247 56.100 -0.298 0.000 1.073 70 R CB 0.229 30.276 30.300 -0.422 0.000 1.056 70 R HN 0.492 nan 8.270 nan 0.000 0.506 71 Y N -1.912 118.406 120.300 0.030 0.000 2.442 71 Y HA 0.331 4.881 4.550 0.000 0.000 0.344 71 Y C 1.201 177.133 175.900 0.053 0.000 0.976 71 Y CA -0.921 57.211 58.100 0.054 0.000 1.040 71 Y CB 2.019 40.510 38.460 0.052 0.000 1.228 71 Y HN -0.093 nan 8.280 nan 0.000 0.451 72 G N 0.974 109.908 108.800 0.223 0.000 2.744 72 G HA2 0.465 4.425 3.960 0.000 0.000 0.211 72 G HA3 0.465 4.425 3.960 0.000 0.000 0.211 72 G C 0.048 175.050 174.900 0.170 0.000 1.146 72 G CA 0.666 45.864 45.100 0.164 0.000 0.787 72 G HN 0.763 nan 8.290 nan 0.000 0.534 73 A N -1.200 121.744 122.820 0.207 0.000 2.608 73 A HA 0.653 4.974 4.320 0.000 0.000 0.292 73 A C -1.886 175.766 177.584 0.113 0.000 1.066 73 A CA -0.392 51.733 52.037 0.148 0.000 0.676 73 A CB 1.457 20.550 19.000 0.155 0.000 1.277 73 A HN 0.446 nan 8.150 nan 0.000 0.413 74 V N 1.164 121.103 119.914 0.041 0.000 2.638 74 V HA 0.595 4.715 4.120 0.000 0.000 0.306 74 V C -0.974 175.087 176.094 -0.055 0.000 1.052 74 V CA -0.435 61.847 62.300 -0.029 0.000 0.885 74 V CB 1.515 33.294 31.823 -0.073 0.000 0.999 74 V HN 0.950 nan 8.190 nan 0.000 0.424 75 L N 4.195 125.349 121.223 -0.115 0.000 2.296 75 L HA 0.926 5.266 4.340 0.000 0.000 0.286 75 L C 0.393 177.158 176.870 -0.174 0.000 1.023 75 L CA 0.303 55.012 54.840 -0.218 0.000 0.812 75 L CB 1.449 43.180 42.059 -0.547 0.000 1.223 75 L HN 0.737 nan 8.230 nan 0.000 0.421 76 G N 2.279 110.997 108.800 -0.137 0.000 2.417 76 G HA2 0.545 4.506 3.960 0.000 0.000 0.320 76 G HA3 0.545 4.506 3.960 0.000 0.000 0.320 76 G C -1.024 173.822 174.900 -0.089 0.000 1.204 76 G CA -0.310 44.737 45.100 -0.089 0.000 0.923 76 G HN 0.629 nan 8.290 nan 0.000 0.466 77 T N -0.055 114.466 114.554 -0.055 0.000 2.916 77 T HA 0.784 5.134 4.350 0.000 0.000 0.298 77 T C -0.458 174.295 174.700 0.088 0.000 1.031 77 T CA 0.300 62.393 62.100 -0.012 0.000 0.993 77 T CB 1.333 70.165 68.868 -0.061 0.000 1.045 77 T HN 1.568 nan 8.240 nan 0.000 0.454 78 A N 3.487 126.412 122.820 0.175 0.000 2.540 78 A HA 0.740 5.061 4.320 0.000 0.000 0.291 78 A C -2.127 175.707 177.584 0.415 0.000 1.083 78 A CA -0.781 51.405 52.037 0.249 0.000 0.650 78 A CB 0.941 20.024 19.000 0.139 0.000 1.292 78 A HN 0.863 nan 8.150 nan 0.000 0.435 79 F N 1.385 121.416 119.950 0.135 0.000 2.496 79 F HA 0.589 5.116 4.527 0.001 0.000 0.341 79 F C -1.017 174.765 175.800 -0.031 0.000 1.134 79 F CA -0.716 57.287 58.000 0.005 0.000 0.968 79 F CB 1.581 40.374 39.000 -0.346 0.000 1.205 79 F HN 0.354 nan 8.300 nan 0.000 0.436 80 V N 7.704 127.503 119.914 -0.191 0.000 2.293 80 V HA 0.374 4.494 4.120 0.000 0.000 0.275 80 V C -0.243 175.673 176.094 -0.297 0.000 1.021 80 V CA -0.542 61.641 62.300 -0.194 0.000 0.815 80 V CB 0.919 32.696 31.823 -0.076 0.000 1.025 80 V HN 0.601 nan 8.190 nan 0.000 0.448 81 V N 2.101 121.784 119.914 -0.385 0.000 3.166 81 V HA 0.718 4.838 4.120 0.000 0.000 0.317 81 V C -0.227 175.603 176.094 -0.440 0.000 1.136 81 V CA -1.078 60.951 62.300 -0.452 0.000 1.035 81 V CB 2.304 33.698 31.823 -0.716 0.000 1.110 81 V HN 0.669 nan 8.190 nan 0.000 0.450 82 N N 1.010 119.284 118.700 -0.711 0.000 2.462 82 N HA 0.428 5.168 4.740 0.000 0.000 0.242 82 N C 0.805 176.165 175.510 -0.250 0.000 1.010 82 N CA 0.300 52.942 53.050 -0.679 0.000 0.939 82 N CB 1.017 39.024 38.487 -0.801 0.000 1.127 82 N HN 1.053 nan 8.380 nan 0.000 0.509 83 G N 1.545 110.292 108.800 -0.088 0.000 2.848 83 G HA2 0.253 4.214 3.960 0.000 0.000 0.208 83 G HA3 0.253 4.214 3.960 0.000 0.000 0.208 83 G C 1.008 175.856 174.900 -0.086 0.000 1.152 83 G CA 0.166 45.258 45.100 -0.012 0.000 0.789 83 G HN 1.033 nan 8.290 nan 0.000 0.531 84 G N -0.284 108.437 108.800 -0.132 0.000 2.241 84 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 84 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 84 G C 1.196 176.013 174.900 -0.138 0.000 0.998 84 G CA 0.517 45.525 45.100 -0.153 0.000 0.621 84 G HN 0.419 nan 8.290 nan 0.000 0.519 85 I N -0.835 119.648 120.570 -0.145 0.000 3.098 85 I HA 0.304 4.474 4.170 0.000 0.000 0.241 85 I C 1.239 177.121 176.117 -0.392 0.000 1.081 85 I CA 0.124 61.233 61.300 -0.317 0.000 1.487 85 I CB -0.072 37.669 38.000 -0.430 0.000 1.366 85 I HN 0.109 nan 8.210 nan 0.000 0.463 86 Y N 1.015 121.330 120.300 0.026 0.000 2.403 86 Y HA 0.437 4.987 4.550 0.000 0.000 0.323 86 Y C 0.326 176.268 175.900 0.070 0.000 1.226 86 Y CA -0.805 57.324 58.100 0.048 0.000 1.235 86 Y CB 0.508 38.999 38.460 0.051 0.000 1.248 86 Y HN -0.112 nan 8.280 nan 0.000 0.489 87 R N 1.559 122.233 120.500 0.289 0.000 2.441 87 R HA 0.105 4.445 4.340 0.000 0.000 0.284 87 R C 0.398 176.875 176.300 0.295 0.000 1.070 87 R CA -0.422 55.843 56.100 0.275 0.000 1.047 87 R CB 0.493 30.954 30.300 0.269 0.000 1.016 87 R HN 0.824 nan 8.270 nan 0.000 0.477 88 H N 0.966 120.041 119.070 0.008 0.000 2.648 88 H HA 0.123 4.679 4.556 -0.000 0.000 0.265 88 H C 0.463 175.731 175.328 -0.100 0.000 0.961 88 H CA 0.137 56.158 56.048 -0.045 0.000 1.185 88 H CB 0.295 30.007 29.762 -0.083 0.000 1.449 88 H HN 0.550 nan 8.280 nan 0.000 0.523 89 E N 1.006 120.885 120.200 -0.534 0.000 2.110 89 E HA -0.070 4.280 4.350 0.000 0.000 0.193 89 E C 1.493 177.831 176.600 -0.437 0.000 0.988 89 E CA 1.490 57.525 56.400 -0.610 0.000 0.804 89 E CB -0.485 28.825 29.700 -0.652 0.000 0.745 89 E HN 0.408 nan 8.360 nan 0.000 0.458 90 F N -0.140 119.752 119.950 -0.097 0.000 2.102 90 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 90 F C 2.308 178.084 175.800 -0.040 0.000 1.105 90 F CA 0.777 58.742 58.000 -0.058 0.000 1.239 90 F CB -0.678 38.294 39.000 -0.047 0.000 0.991 90 F HN -0.097 nan 8.300 nan 0.000 0.474 91 V N -0.050 119.929 119.914 0.108 0.000 2.358 91 V HA -0.286 3.834 4.120 0.000 0.000 0.246 91 V C 2.545 178.666 176.094 0.044 0.000 1.047 91 V CA 1.687 64.035 62.300 0.080 0.000 1.035 91 V CB -1.152 30.654 31.823 -0.028 0.000 0.658 91 V HN 0.373 nan 8.190 nan 0.000 0.452 92 A N -0.616 122.171 122.820 -0.056 0.000 1.865 92 A HA -0.286 4.035 4.320 0.000 0.000 0.217 92 A C 2.576 180.124 177.584 -0.061 0.000 1.191 92 A CA 2.519 54.504 52.037 -0.086 0.000 0.623 92 A CB -1.053 17.835 19.000 -0.188 0.000 0.826 92 A HN 0.501 nan 8.150 nan 0.000 0.444 93 S N -0.401 115.252 115.700 -0.079 0.000 2.365 93 S HA -0.129 4.341 4.470 0.000 0.000 0.225 93 S C 2.185 176.784 174.600 -0.002 0.000 1.039 93 S CA 1.933 60.102 58.200 -0.052 0.000 1.033 93 S CB -0.580 62.582 63.200 -0.063 0.000 0.887 93 S HN 0.944 nan 8.310 nan 0.000 0.447 94 A N 0.444 123.294 122.820 0.050 0.000 1.972 94 A HA 0.002 4.322 4.320 0.000 0.000 0.219 94 A C 2.329 179.912 177.584 -0.001 0.000 1.169 94 A CA 1.787 53.862 52.037 0.064 0.000 0.635 94 A CB -0.837 18.280 19.000 0.195 0.000 0.810 94 A HN 0.485 nan 8.150 nan 0.000 0.446 95 V N 0.351 120.268 119.914 0.004 0.000 2.407 95 V HA -0.169 3.951 4.120 0.000 0.000 0.245 95 V C 2.389 178.459 176.094 -0.040 0.000 1.041 95 V CA 1.451 63.729 62.300 -0.036 0.000 1.040 95 V CB -0.570 31.244 31.823 -0.015 0.000 0.671 95 V HN 0.490 nan 8.190 nan 0.000 0.455 96 I N 0.532 121.083 120.570 -0.031 0.000 2.226 96 I HA -0.177 3.993 4.170 0.000 0.000 0.245 96 I C 2.215 178.313 176.117 -0.032 0.000 1.100 96 I CA 1.573 62.854 61.300 -0.032 0.000 1.374 96 I CB -1.364 36.616 38.000 -0.033 0.000 1.057 96 I HN 0.325 nan 8.210 nan 0.000 0.413 97 D N 0.867 121.250 120.400 -0.028 0.000 2.178 97 D HA -0.086 4.554 4.640 0.000 0.000 0.202 97 D C 2.303 178.582 176.300 -0.034 0.000 0.974 97 D CA 1.338 55.323 54.000 -0.025 0.000 0.841 97 D CB -0.408 40.383 40.800 -0.016 0.000 0.953 97 D HN 0.363 nan 8.370 nan 0.000 0.478 98 G N 0.635 109.406 108.800 -0.048 0.000 2.433 98 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 98 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 98 G C 1.632 176.497 174.900 -0.059 0.000 1.186 98 G CA 0.481 45.540 45.100 -0.067 0.000 0.779 98 G HN 0.194 nan 8.290 nan 0.000 0.543 99 M N -0.479 119.089 119.600 -0.054 0.000 2.213 99 M HA 0.005 4.486 4.480 0.000 0.000 0.263 99 M C 2.504 178.782 176.300 -0.036 0.000 1.062 99 M CA 1.229 56.501 55.300 -0.046 0.000 1.105 99 M CB -0.205 32.368 32.600 -0.044 0.000 1.385 99 M HN 0.319 nan 8.290 nan 0.000 0.417 100 M N 0.905 120.486 119.600 -0.031 0.000 2.132 100 M HA -0.156 4.324 4.480 0.000 0.000 0.263 100 M C 1.783 178.070 176.300 -0.023 0.000 1.065 100 M CA 1.716 57.001 55.300 -0.024 0.000 1.122 100 M CB -0.769 31.819 32.600 -0.020 0.000 1.365 100 M HN 0.215 nan 8.290 nan 0.000 0.411 101 N N -0.036 118.647 118.700 -0.028 0.000 2.120 101 N HA -0.125 4.615 4.740 0.000 0.000 0.188 101 N C 1.520 177.013 175.510 -0.028 0.000 1.024 101 N CA 1.857 54.891 53.050 -0.027 0.000 0.852 101 N CB -0.113 38.355 38.487 -0.031 0.000 1.003 101 N HN 0.335 nan 8.380 nan 0.000 0.424 102 V N 2.330 122.222 119.914 -0.035 0.000 2.261 102 V HA -0.272 3.848 4.120 0.000 0.000 0.246 102 V C 2.748 178.826 176.094 -0.026 0.000 1.047 102 V CA 2.281 64.559 62.300 -0.036 0.000 1.015 102 V CB -0.892 30.903 31.823 -0.046 0.000 0.642 102 V HN 0.539 nan 8.190 nan 0.000 0.446 103 Q N -0.010 119.777 119.800 -0.022 0.000 2.124 103 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 103 Q C 2.192 178.187 176.000 -0.009 0.000 0.977 103 Q CA 1.877 57.673 55.803 -0.013 0.000 0.850 103 Q CB -0.526 28.206 28.738 -0.009 0.000 0.901 103 Q HN 0.536 nan 8.270 nan 0.000 0.429 104 L N 1.123 122.340 121.223 -0.011 0.000 2.093 104 L HA -0.149 4.191 4.340 0.000 0.000 0.208 104 L C 2.861 179.726 176.870 -0.009 0.000 1.085 104 L CA 1.260 56.096 54.840 -0.008 0.000 0.755 104 L CB -0.485 41.569 42.059 -0.009 0.000 0.904 104 L HN 0.400 nan 8.230 nan 0.000 0.435 105 S N -0.258 115.434 115.700 -0.013 0.000 2.338 105 S HA -0.194 4.276 4.470 0.000 0.000 0.218 105 S C 2.063 176.656 174.600 -0.011 0.000 1.032 105 S CA 2.061 60.253 58.200 -0.014 0.000 0.999 105 S CB -0.341 62.847 63.200 -0.020 0.000 0.905 105 S HN 0.576 nan 8.310 nan 0.000 0.439 106 T N -2.714 111.833 114.554 -0.011 0.000 3.067 106 T HA 0.344 4.694 4.350 0.000 0.000 0.261 106 T C 1.688 176.389 174.700 0.001 0.000 1.110 106 T CA 1.162 63.258 62.100 -0.007 0.000 1.113 106 T CB -0.562 68.300 68.868 -0.009 0.000 0.917 106 T HN 1.252 nan 8.240 nan 0.000 0.499 107 G N 0.648 109.449 108.800 0.002 0.000 2.168 107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.263 107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.263 107 G C 0.061 174.970 174.900 0.016 0.000 0.977 107 G CA 0.136 45.240 45.100 0.007 0.000 0.659 107 G HN 0.752 nan 8.290 nan 0.000 0.533 108 V N 1.762 121.686 119.914 0.017 0.000 2.407 108 V HA 0.436 4.556 4.120 0.000 0.000 0.278 108 V C -1.521 174.588 176.094 0.025 0.000 1.037 108 V CA -1.669 60.649 62.300 0.030 0.000 0.900 108 V CB 1.664 33.508 31.823 0.036 0.000 0.983 108 V HN 0.069 nan 8.190 nan 0.000 0.459 109 P HA 0.165 nan 4.420 nan 0.000 0.267 109 P C -0.943 176.370 177.300 0.021 0.000 1.200 109 P CA 0.108 63.225 63.100 0.029 0.000 0.772 109 P CB 0.574 32.300 31.700 0.043 0.000 0.855 110 V N 4.205 124.122 119.914 0.004 0.000 2.488 110 V HA 0.238 4.358 4.120 0.000 0.000 0.293 110 V C -0.250 175.832 176.094 -0.020 0.000 1.027 110 V CA -0.538 61.754 62.300 -0.014 0.000 0.862 110 V CB 1.397 33.203 31.823 -0.027 0.000 1.008 110 V HN 0.302 nan 8.190 nan 0.000 0.428 111 L N 3.094 124.301 121.223 -0.027 0.000 2.357 111 L HA 0.602 4.942 4.340 0.000 0.000 0.273 111 L C 0.629 177.461 176.870 -0.063 0.000 1.080 111 L CA 0.246 55.066 54.840 -0.034 0.000 0.803 111 L CB 1.700 43.749 42.059 -0.016 0.000 1.174 111 L HN 0.646 nan 8.230 nan 0.000 0.443 112 S N 1.444 117.112 115.700 -0.054 0.000 2.422 112 S HA 0.695 5.165 4.470 0.000 0.000 0.308 112 S C 0.219 174.772 174.600 -0.079 0.000 1.097 112 S CA -0.333 57.831 58.200 -0.061 0.000 1.099 112 S CB 0.697 63.873 63.200 -0.040 0.000 0.976 112 S HN 0.704 nan 8.310 nan 0.000 0.471 113 A N 4.951 127.709 122.820 -0.104 0.000 2.749 113 A HA 0.485 4.805 4.320 0.000 0.000 0.299 113 A C -0.301 177.237 177.584 -0.076 0.000 1.105 113 A CA -0.323 51.625 52.037 -0.148 0.000 0.987 113 A CB 0.214 19.084 19.000 -0.217 0.000 1.180 113 A HN 0.646 nan 8.150 nan 0.000 0.528 114 V N 2.609 122.513 119.914 -0.016 0.000 2.320 114 V HA 0.276 4.396 4.120 0.000 0.000 0.265 114 V C -0.520 175.629 176.094 0.092 0.000 1.048 114 V CA -0.301 62.032 62.300 0.056 0.000 0.865 114 V CB 0.718 32.554 31.823 0.021 0.000 1.043 114 V HN 0.399 nan 8.190 nan 0.000 0.474 115 L N 4.192 125.554 121.223 0.231 0.000 2.334 115 L HA 0.643 4.983 4.340 0.000 0.000 0.275 115 L C 0.325 177.342 176.870 0.244 0.000 1.036 115 L CA 0.072 55.082 54.840 0.283 0.000 0.807 115 L CB 1.702 44.025 42.059 0.439 0.000 1.231 115 L HN 0.470 nan 8.230 nan 0.000 0.438 116 T N 3.738 118.365 114.554 0.122 0.000 2.906 116 T HA 0.480 4.830 4.350 0.000 0.000 0.302 116 T C -2.283 172.419 174.700 0.004 0.000 1.002 116 T CA -0.784 61.309 62.100 -0.010 0.000 0.988 116 T CB 1.987 70.828 68.868 -0.045 0.000 0.972 116 T HN 0.423 nan 8.240 nan 0.000 0.447 117 P HA 0.385 nan 4.420 nan 0.000 0.281 117 P C 0.563 177.862 177.300 -0.003 0.000 1.264 117 P CA -0.523 62.617 63.100 0.067 0.000 0.824 117 P CB 1.244 32.959 31.700 0.024 0.000 1.092 118 H N 0.162 119.315 119.070 0.137 0.000 2.389 118 H HA 0.033 4.589 4.556 0.000 0.000 0.299 118 H C 0.093 175.464 175.328 0.072 0.000 1.081 118 H CA 1.289 57.398 56.048 0.101 0.000 1.345 118 H CB 0.159 29.980 29.762 0.098 0.000 1.393 118 H HN 0.501 nan 8.280 nan 0.000 0.520 119 N N -1.013 117.802 118.700 0.191 0.000 2.287 119 N HA 0.201 4.941 4.740 0.000 0.000 0.289 119 N C -1.869 173.557 175.510 -0.140 0.000 1.066 119 N CA -0.536 52.556 53.050 0.069 0.000 0.841 119 N CB 2.352 40.901 38.487 0.104 0.000 1.599 119 N HN 0.046 nan 8.380 nan 0.000 0.476 120 Y N 1.021 121.111 120.300 -0.350 0.000 2.278 120 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 120 Y C -0.910 174.904 175.900 -0.143 0.000 1.166 120 Y CA -0.378 57.385 58.100 -0.563 0.000 1.211 120 Y CB 0.481 38.605 38.460 -0.561 0.000 1.167 120 Y HN 0.799 nan 8.280 nan 0.000 0.434 121 H N 3.444 122.018 119.070 -0.825 0.000 2.487 121 H HA 0.126 4.682 4.556 0.000 0.000 0.290 121 H C 0.070 175.184 175.328 -0.356 0.000 1.081 121 H CA 0.027 55.870 56.048 -0.341 0.000 1.116 121 H CB 0.541 30.274 29.762 -0.047 0.000 1.560 121 H HN 0.676 nan 8.280 nan 0.000 0.548 122 D N 2.448 122.384 120.400 -0.774 0.000 2.702 122 D HA -0.155 4.486 4.640 0.000 0.000 0.233 122 D C 0.002 176.289 176.300 -0.020 0.000 1.164 122 D CA 0.845 54.640 54.000 -0.342 0.000 0.638 122 D CB -0.611 40.230 40.800 0.067 0.000 1.041 122 D HN 0.525 nan 8.370 nan 0.000 0.422 123 S N -1.850 113.873 115.700 0.038 0.000 2.652 123 S HA 0.696 5.167 4.470 0.000 0.000 0.270 123 S C 1.726 176.397 174.600 0.117 0.000 1.243 123 S CA -0.149 58.104 58.200 0.090 0.000 0.999 123 S CB 1.964 65.214 63.200 0.084 0.000 0.973 123 S HN 0.237 nan 8.310 nan 0.000 0.544 124 A N 1.306 124.166 122.820 0.066 0.000 1.903 124 A HA -0.182 4.138 4.320 0.000 0.000 0.219 124 A C 1.991 179.650 177.584 0.125 0.000 1.191 124 A CA 2.187 54.264 52.037 0.067 0.000 0.638 124 A CB -1.356 17.656 19.000 0.020 0.000 0.823 124 A HN 0.935 nan 8.150 nan 0.000 0.451 125 E N -1.031 119.216 120.200 0.078 0.000 2.028 125 E HA -0.153 4.197 4.350 0.000 0.000 0.191 125 E C 1.887 178.619 176.600 0.219 0.000 0.988 125 E CA 1.515 57.966 56.400 0.086 0.000 0.799 125 E CB -0.456 29.218 29.700 -0.044 0.000 0.755 125 E HN 0.845 nan 8.360 nan 0.000 0.447 126 H N -0.841 118.343 119.070 0.191 0.000 2.353 126 H HA -0.160 4.396 4.556 0.000 0.000 0.298 126 H C 2.234 177.923 175.328 0.602 0.000 1.103 126 H CA 1.566 57.809 56.048 0.325 0.000 1.293 126 H CB 0.054 29.816 29.762 -0.001 0.000 1.372 126 H HN 0.218 nan 8.280 nan 0.000 0.501 127 H N 1.096 120.455 119.070 0.481 0.000 2.357 127 H HA -0.105 4.451 4.556 0.000 0.000 0.301 127 H C 2.503 178.082 175.328 0.419 0.000 1.082 127 H CA 1.636 57.984 56.048 0.499 0.000 1.342 127 H CB -0.024 29.913 29.762 0.292 0.000 1.389 127 H HN 0.282 nan 8.280 nan 0.000 0.511 128 R N -0.346 120.447 120.500 0.487 0.000 2.082 128 R HA -0.191 4.149 4.340 0.000 0.000 0.234 128 R C 2.417 178.932 176.300 0.358 0.000 1.136 128 R CA 1.868 58.178 56.100 0.350 0.000 0.935 128 R CB -0.843 29.599 30.300 0.237 0.000 0.842 128 R HN 0.286 nan 8.270 nan 0.000 0.430 129 F N 0.831 120.921 119.950 0.233 0.000 2.011 129 F HA -0.265 4.262 4.527 0.001 0.000 0.296 129 F C 1.884 177.714 175.800 0.050 0.000 1.144 129 F CA 2.120 60.180 58.000 0.099 0.000 1.185 129 F CB -0.664 38.332 39.000 -0.007 0.000 0.961 129 F HN 0.008 nan 8.300 nan 0.000 0.485 130 F N -0.795 119.359 119.950 0.340 0.000 2.408 130 F HA -0.136 4.391 4.527 0.000 0.000 0.300 130 F C 2.109 177.797 175.800 -0.186 0.000 1.090 130 F CA 1.074 59.082 58.000 0.013 0.000 1.427 130 F CB -1.127 37.748 39.000 -0.210 0.000 1.070 130 F HN 0.100 nan 8.300 nan 0.000 0.549 131 F N 1.004 120.897 119.950 -0.096 0.000 2.259 131 F HA -0.094 4.433 4.527 0.000 0.000 0.298 131 F C 2.009 177.774 175.800 -0.057 0.000 1.088 131 F CA 1.530 59.444 58.000 -0.144 0.000 1.358 131 F CB -0.210 38.745 39.000 -0.075 0.000 1.040 131 F HN -0.040 nan 8.300 nan 0.000 0.505 132 E N -1.647 118.578 120.200 0.043 0.000 2.216 132 E HA -0.134 4.216 4.350 0.000 0.000 0.192 132 E C 1.839 178.339 176.600 -0.168 0.000 0.973 132 E CA 0.323 56.682 56.400 -0.069 0.000 0.851 132 E CB -0.350 29.345 29.700 -0.009 0.000 0.804 132 E HN 0.460 nan 8.360 nan 0.000 0.477 133 H N -0.463 118.408 119.070 -0.333 0.000 2.495 133 H HA -0.043 4.513 4.556 0.000 0.000 0.287 133 H C 1.428 176.701 175.328 -0.092 0.000 1.033 133 H CA 0.805 56.663 56.048 -0.317 0.000 1.307 133 H CB 0.193 29.615 29.762 -0.567 0.000 1.401 133 H HN 0.128 nan 8.280 nan 0.000 0.555 134 F N 1.087 120.911 119.950 -0.209 0.000 2.293 134 F HA -0.149 4.378 4.527 0.000 0.000 0.300 134 F C 2.828 178.493 175.800 -0.225 0.000 1.086 134 F CA 1.625 59.505 58.000 -0.199 0.000 1.375 134 F CB -0.573 38.281 39.000 -0.244 0.000 1.045 134 F HN 0.248 nan 8.300 nan 0.000 0.516 135 T N -3.149 111.329 114.554 -0.127 0.000 2.821 135 T HA -0.120 4.230 4.350 0.000 0.000 0.267 135 T C 2.119 176.711 174.700 -0.181 0.000 1.046 135 T CA 1.408 63.417 62.100 -0.151 0.000 1.139 135 T CB -1.077 67.696 68.868 -0.159 0.000 0.871 135 T HN 0.059 nan 8.240 nan 0.000 0.454 136 V N 2.061 121.817 119.914 -0.264 0.000 2.295 136 V HA -0.149 3.971 4.120 0.000 0.000 0.246 136 V C 2.893 178.814 176.094 -0.288 0.000 1.049 136 V CA 1.753 63.865 62.300 -0.314 0.000 1.024 136 V CB -0.523 30.985 31.823 -0.525 0.000 0.648 136 V HN 0.421 nan 8.190 nan 0.000 0.447 137 K N 0.646 120.839 120.400 -0.344 0.000 2.147 137 K HA -0.070 4.250 4.320 0.000 0.000 0.205 137 K C 2.224 178.703 176.600 -0.201 0.000 1.049 137 K CA 1.441 57.558 56.287 -0.284 0.000 0.936 137 K CB -1.077 31.180 32.500 -0.404 0.000 0.722 137 K HN 0.545 nan 8.250 nan 0.000 0.446 138 G N 1.718 110.412 108.800 -0.178 0.000 2.422 138 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 138 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 138 G C 1.679 176.595 174.900 0.027 0.000 1.146 138 G CA 0.703 45.780 45.100 -0.038 0.000 0.769 138 G HN 0.322 nan 8.290 nan 0.000 0.547 139 K N 0.339 120.703 120.400 -0.061 0.000 2.062 139 K HA -0.030 4.290 4.320 0.000 0.000 0.205 139 K C 2.371 178.930 176.600 -0.069 0.000 1.051 139 K CA 1.125 57.365 56.287 -0.078 0.000 0.941 139 K CB -0.132 32.309 32.500 -0.100 0.000 0.719 139 K HN 0.370 nan 8.250 nan 0.000 0.440 140 E N 0.134 120.290 120.200 -0.073 0.000 2.038 140 E HA -0.225 4.125 4.350 0.000 0.000 0.195 140 E C 1.988 178.576 176.600 -0.019 0.000 1.000 140 E CA 1.273 57.638 56.400 -0.059 0.000 0.803 140 E CB -0.169 29.487 29.700 -0.074 0.000 0.750 140 E HN 0.411 nan 8.360 nan 0.000 0.448 141 A N 1.451 124.284 122.820 0.023 0.000 1.908 141 A HA -0.179 4.141 4.320 0.000 0.000 0.218 141 A C 2.391 180.096 177.584 0.201 0.000 1.181 141 A CA 1.931 54.032 52.037 0.107 0.000 0.627 141 A CB -0.698 18.366 19.000 0.106 0.000 0.818 141 A HN 0.315 nan 8.150 nan 0.000 0.445 142 A N -0.439 122.466 122.820 0.142 0.000 1.933 142 A HA -0.140 4.181 4.320 0.000 0.000 0.218 142 A C 2.231 179.689 177.584 -0.211 0.000 1.175 142 A CA 1.404 53.289 52.037 -0.254 0.000 0.628 142 A CB -0.422 18.200 19.000 -0.630 0.000 0.814 142 A HN 0.544 nan 8.150 nan 0.000 0.444 143 R N -0.706 119.715 120.500 -0.131 0.000 2.189 143 R HA 0.053 4.393 4.340 0.000 0.000 0.218 143 R C 2.256 178.515 176.300 -0.068 0.000 1.074 143 R CA 0.905 56.938 56.100 -0.111 0.000 0.991 143 R CB -0.280 29.969 30.300 -0.084 0.000 0.883 143 R HN 0.512 nan 8.270 nan 0.000 0.457 144 A N 0.360 123.159 122.820 -0.035 0.000 1.970 144 A HA -0.121 4.199 4.320 0.000 0.000 0.216 144 A C 2.298 179.880 177.584 -0.003 0.000 1.170 144 A CA 0.818 52.848 52.037 -0.011 0.000 0.645 144 A CB -0.661 18.341 19.000 0.003 0.000 0.816 144 A HN 0.452 nan 8.150 nan 0.000 0.447 145 C N -0.990 118.310 119.300 0.000 0.000 2.453 145 C HA -0.055 4.405 4.460 0.000 0.000 0.277 145 C C 2.650 177.612 174.990 -0.047 0.000 1.262 145 C CA 1.377 60.399 59.018 0.008 0.000 1.718 145 C CB -1.268 26.502 27.740 0.050 0.000 2.031 145 C HN 0.402 nan 8.230 nan 0.000 0.480 146 V N 0.989 120.814 119.914 -0.149 0.000 2.252 146 V HA -0.256 3.864 4.120 0.000 0.000 0.249 146 V C 2.446 178.546 176.094 0.011 0.000 1.056 146 V CA 2.614 64.844 62.300 -0.117 0.000 1.022 146 V CB -0.856 30.867 31.823 -0.166 0.000 0.641 146 V HN 0.615 nan 8.190 nan 0.000 0.445 147 E N -0.653 119.542 120.200 -0.007 0.000 2.085 147 E HA -0.261 4.089 4.350 0.000 0.000 0.194 147 E C 2.093 178.710 176.600 0.028 0.000 0.994 147 E CA 1.660 58.067 56.400 0.012 0.000 0.801 147 E CB -0.239 29.461 29.700 -0.001 0.000 0.743 147 E HN 0.529 nan 8.360 nan 0.000 0.453 148 I N 0.892 121.479 120.570 0.029 0.000 2.252 148 I HA -0.222 3.948 4.170 0.000 0.000 0.245 148 I C 1.933 178.082 176.117 0.053 0.000 1.102 148 I CA 1.201 62.523 61.300 0.036 0.000 1.385 148 I CB -0.060 37.961 38.000 0.035 0.000 1.064 148 I HN 0.075 nan 8.210 nan 0.000 0.414 149 L N 0.168 121.439 121.223 0.079 0.000 2.012 149 L HA -0.217 4.123 4.340 0.000 0.000 0.210 149 L C 2.677 179.598 176.870 0.084 0.000 1.073 149 L CA 1.534 56.436 54.840 0.104 0.000 0.748 149 L CB -1.098 41.073 42.059 0.186 0.000 0.891 149 L HN 0.308 nan 8.230 nan 0.000 0.431 150 A N 0.029 122.901 122.820 0.086 0.000 1.933 150 A HA -0.164 4.156 4.320 0.000 0.000 0.218 150 A C 2.444 180.053 177.584 0.041 0.000 1.175 150 A CA 1.707 53.783 52.037 0.064 0.000 0.628 150 A CB -0.668 18.370 19.000 0.063 0.000 0.814 150 A HN 0.423 nan 8.150 nan 0.000 0.444 151 A N -0.576 122.266 122.820 0.037 0.000 2.121 151 A HA -0.068 4.253 4.320 0.000 0.000 0.218 151 A C 2.135 179.734 177.584 0.025 0.000 1.154 151 A CA 1.111 53.163 52.037 0.026 0.000 0.679 151 A CB -0.365 18.648 19.000 0.022 0.000 0.795 151 A HN 0.572 nan 8.150 nan 0.000 0.458 152 R N -0.299 120.219 120.500 0.031 0.000 2.161 152 R HA -0.012 4.328 4.340 0.000 0.000 0.213 152 R C 1.586 177.899 176.300 0.022 0.000 1.055 152 R CA 1.046 57.163 56.100 0.027 0.000 0.996 152 R CB -0.147 30.172 30.300 0.033 0.000 0.901 152 R HN 0.676 nan 8.270 nan 0.000 0.456 153 E N 1.296 121.510 120.200 0.023 0.000 2.150 153 E HA -0.141 4.210 4.350 0.000 0.000 0.193 153 E C 1.137 177.744 176.600 0.012 0.000 0.985 153 E CA 0.860 57.270 56.400 0.016 0.000 0.814 153 E CB -0.008 29.701 29.700 0.015 0.000 0.752 153 E HN 0.237 nan 8.360 nan 0.000 0.466 154 K N 0.602 121.010 120.400 0.014 0.000 2.611 154 K HA 0.073 4.393 4.320 0.000 0.000 0.193 154 K C 0.514 177.119 176.600 0.009 0.000 1.026 154 K CA 0.311 56.605 56.287 0.011 0.000 1.063 154 K CB 0.039 32.545 32.500 0.011 0.000 0.839 154 K HN 0.141 nan 8.250 nan 0.000 0.505 155 I N 0.000 120.576 120.570 0.009 0.000 2.984 155 I HA 0.000 4.170 4.170 0.000 0.000 0.288 155 I CA 0.000 61.305 61.300 0.008 0.000 1.566 155 I CB 0.000 38.005 38.000 0.009 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494