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 1c7h_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVAASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.486 175.510 -0.040 0.000 1.280 2 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 3 L N 1.868 123.067 121.223 -0.041 0.000 2.477 3 L HA 0.435 4.776 4.340 0.000 0.000 0.272 3 L C -1.974 174.874 176.870 -0.036 0.000 1.157 3 L CA -0.822 54.003 54.840 -0.025 0.000 0.889 3 L CB 0.147 42.199 42.059 -0.011 0.000 1.158 3 L HN 0.631 nan 8.230 nan 0.000 0.473 4 P HA 0.067 nan 4.420 nan 0.000 0.266 4 P C -0.681 176.579 177.300 -0.067 0.000 1.193 4 P CA -0.135 62.889 63.100 -0.126 0.000 0.770 4 P CB 0.202 31.718 31.700 -0.306 0.000 0.836 5 T N -1.204 113.315 114.554 -0.058 0.000 2.849 5 T HA 0.444 4.795 4.350 0.000 0.000 0.284 5 T C 1.440 176.124 174.700 -0.027 0.000 1.004 5 T CA -0.126 61.972 62.100 -0.002 0.000 1.021 5 T CB 0.775 69.645 68.868 0.003 0.000 1.013 5 T HN 0.326 nan 8.240 nan 0.000 0.527 6 A N 0.674 123.499 122.820 0.009 0.000 1.927 6 A HA -0.204 4.117 4.320 0.000 0.000 0.220 6 A C 2.432 179.975 177.584 -0.069 0.000 1.185 6 A CA 2.228 54.217 52.037 -0.080 0.000 0.639 6 A CB -1.304 17.595 19.000 -0.170 0.000 0.820 6 A HN 0.940 nan 8.150 nan 0.000 0.451 7 Q N -0.685 119.091 119.800 -0.041 0.000 2.167 7 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 7 Q C 1.971 177.927 176.000 -0.073 0.000 0.970 7 Q CA 1.694 57.470 55.803 -0.045 0.000 0.855 7 Q CB -0.076 28.646 28.738 -0.026 0.000 0.911 7 Q HN 0.852 nan 8.270 nan 0.000 0.438 8 E N -0.685 119.455 120.200 -0.100 0.000 2.112 8 E HA -0.101 4.249 4.350 0.000 0.000 0.190 8 E C 2.012 178.471 176.600 -0.234 0.000 0.979 8 E CA 1.010 57.320 56.400 -0.149 0.000 0.814 8 E CB 0.052 29.657 29.700 -0.158 0.000 0.762 8 E HN 0.136 nan 8.360 nan 0.000 0.460 9 V N 1.931 121.696 119.914 -0.248 0.000 2.343 9 V HA -0.285 3.835 4.120 0.000 0.000 0.247 9 V C 2.399 178.407 176.094 -0.143 0.000 1.051 9 V CA 1.884 64.000 62.300 -0.306 0.000 1.036 9 V CB -0.510 31.222 31.823 -0.152 0.000 0.654 9 V HN 0.250 nan 8.190 nan 0.000 0.451 10 Q N -0.329 119.419 119.800 -0.087 0.000 2.084 10 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 10 Q C 2.354 178.331 176.000 -0.039 0.000 0.978 10 Q CA 1.707 57.486 55.803 -0.040 0.000 0.844 10 Q CB -0.489 28.229 28.738 -0.033 0.000 0.898 10 Q HN 0.733 nan 8.270 nan 0.000 0.426 11 G N 0.505 109.265 108.800 -0.066 0.000 2.408 11 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 11 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 11 G C 1.368 176.238 174.900 -0.050 0.000 1.150 11 G CA 0.437 45.505 45.100 -0.054 0.000 0.776 11 G HN 0.177 nan 8.290 nan 0.000 0.542 12 L N -0.234 120.929 121.223 -0.101 0.000 2.056 12 L HA 0.015 4.355 4.340 0.000 0.000 0.207 12 L C 3.047 179.965 176.870 0.080 0.000 1.078 12 L CA 0.950 55.753 54.840 -0.061 0.000 0.749 12 L CB -0.299 41.597 42.059 -0.272 0.000 0.901 12 L HN 0.188 nan 8.230 nan 0.000 0.433 13 M N -0.815 118.840 119.600 0.093 0.000 2.200 13 M HA -0.125 4.356 4.480 0.000 0.000 0.265 13 M C 2.490 178.849 176.300 0.098 0.000 1.066 13 M CA 1.588 56.965 55.300 0.128 0.000 1.127 13 M CB -0.405 32.262 32.600 0.111 0.000 1.379 13 M HN 0.319 nan 8.290 nan 0.000 0.420 14 A N 0.182 123.031 122.820 0.049 0.000 1.930 14 A HA -0.153 4.167 4.320 0.000 0.000 0.217 14 A C 2.187 179.784 177.584 0.021 0.000 1.175 14 A CA 1.409 53.462 52.037 0.026 0.000 0.627 14 A CB -0.660 18.345 19.000 0.009 0.000 0.815 14 A HN 0.412 nan 8.150 nan 0.000 0.443 15 R N -1.768 118.750 120.500 0.030 0.000 2.081 15 R HA -0.200 4.140 4.340 0.000 0.000 0.235 15 R C 2.052 178.366 176.300 0.023 0.000 1.131 15 R CA 1.956 58.066 56.100 0.017 0.000 0.960 15 R CB -0.499 29.812 30.300 0.018 0.000 0.856 15 R HN 0.652 nan 8.270 nan 0.000 0.436 16 Y N 0.795 121.058 120.300 -0.061 0.000 2.207 16 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 16 Y C 1.885 177.706 175.900 -0.131 0.000 1.156 16 Y CA 1.407 59.453 58.100 -0.090 0.000 1.182 16 Y CB -0.035 38.376 38.460 -0.082 0.000 0.979 16 Y HN 0.039 nan 8.280 nan 0.000 0.521 17 I N 0.497 120.994 120.570 -0.121 0.000 2.546 17 I HA -0.173 3.997 4.170 0.000 0.000 0.255 17 I C 2.128 178.129 176.117 -0.194 0.000 1.163 17 I CA 1.181 62.332 61.300 -0.248 0.000 1.457 17 I CB -1.218 36.679 38.000 -0.171 0.000 1.092 17 I HN 0.311 nan 8.210 nan 0.000 0.434 18 E N 0.982 121.103 120.200 -0.132 0.000 2.028 18 E HA -0.129 4.221 4.350 0.000 0.000 0.191 18 E C 2.380 178.900 176.600 -0.132 0.000 0.988 18 E CA 1.018 57.358 56.400 -0.099 0.000 0.799 18 E CB -0.167 29.495 29.700 -0.063 0.000 0.755 18 E HN 0.319 nan 8.360 nan 0.000 0.447 19 L N -0.104 121.016 121.223 -0.171 0.000 2.013 19 L HA -0.215 4.125 4.340 0.000 0.000 0.212 19 L C 2.352 179.087 176.870 -0.226 0.000 1.073 19 L CA 1.091 55.818 54.840 -0.190 0.000 0.753 19 L CB -0.697 41.231 42.059 -0.218 0.000 0.890 19 L HN 0.125 nan 8.230 nan 0.000 0.432 20 V N -0.170 119.546 119.914 -0.329 0.000 2.490 20 V HA -0.288 3.832 4.120 0.000 0.000 0.250 20 V C 2.150 178.160 176.094 -0.140 0.000 1.061 20 V CA 1.985 64.129 62.300 -0.259 0.000 1.064 20 V CB -0.541 31.091 31.823 -0.319 0.000 0.670 20 V HN 0.454 nan 8.190 nan 0.000 0.461 21 D N 0.512 120.836 120.400 -0.126 0.000 2.117 21 D HA -0.135 4.505 4.640 0.000 0.000 0.198 21 D C 1.988 178.252 176.300 -0.060 0.000 0.982 21 D CA 1.705 55.662 54.000 -0.072 0.000 0.828 21 D CB -0.005 40.760 40.800 -0.059 0.000 0.967 21 D HN 0.406 nan 8.370 nan 0.000 0.464 22 V N -3.226 116.646 119.914 -0.071 0.000 3.129 22 V HA 0.341 4.461 4.120 0.000 0.000 0.259 22 V C 1.658 177.718 176.094 -0.057 0.000 1.116 22 V CA 0.762 63.028 62.300 -0.055 0.000 1.127 22 V CB -0.532 31.259 31.823 -0.053 0.000 0.742 22 V HN 0.286 nan 8.190 nan 0.000 0.474 23 G N 0.805 109.560 108.800 -0.074 0.000 2.160 23 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 23 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 23 G C -0.037 174.825 174.900 -0.064 0.000 1.022 23 G CA 0.395 45.456 45.100 -0.065 0.000 0.741 23 G HN 0.644 nan 8.290 nan 0.000 0.508 24 D N 0.266 120.618 120.400 -0.079 0.000 2.508 24 D HA 0.343 4.983 4.640 0.000 0.000 0.224 24 D C 1.886 178.135 176.300 -0.086 0.000 1.171 24 D CA -0.496 53.463 54.000 -0.068 0.000 1.006 24 D CB -0.307 40.455 40.800 -0.063 0.000 1.073 24 D HN 0.347 nan 8.370 nan 0.000 0.513 25 I N 1.815 122.344 120.570 -0.068 0.000 2.264 25 I HA -0.271 3.900 4.170 0.000 0.000 0.248 25 I C 2.122 178.204 176.117 -0.058 0.000 1.111 25 I CA 1.035 62.293 61.300 -0.070 0.000 1.382 25 I CB 0.083 38.074 38.000 -0.016 0.000 1.060 25 I HN 0.331 nan 8.210 nan 0.000 0.418 26 E N 0.616 120.796 120.200 -0.033 0.000 2.072 26 E HA -0.172 4.179 4.350 0.000 0.000 0.191 26 E C 2.348 178.939 176.600 -0.016 0.000 0.985 26 E CA 1.233 57.624 56.400 -0.014 0.000 0.801 26 E CB -0.163 29.532 29.700 -0.008 0.000 0.750 26 E HN 0.506 nan 8.360 nan 0.000 0.452 27 A N 0.605 123.405 122.820 -0.032 0.000 1.969 27 A HA -0.143 4.177 4.320 0.000 0.000 0.218 27 A C 2.085 179.652 177.584 -0.027 0.000 1.169 27 A CA 0.908 52.929 52.037 -0.027 0.000 0.635 27 A CB -0.464 18.512 19.000 -0.039 0.000 0.810 27 A HN 0.166 nan 8.150 nan 0.000 0.445 28 I N -0.537 119.986 120.570 -0.078 0.000 2.163 28 I HA -0.185 3.986 4.170 0.000 0.000 0.240 28 I C 2.293 178.445 176.117 0.058 0.000 1.081 28 I CA 1.110 62.349 61.300 -0.102 0.000 1.353 28 I CB -0.415 37.356 38.000 -0.381 0.000 1.054 28 I HN 0.131 nan 8.210 nan 0.000 0.407 29 V N 0.474 120.402 119.914 0.023 0.000 2.469 29 V HA -0.310 3.810 4.120 0.000 0.000 0.251 29 V C 2.331 178.531 176.094 0.178 0.000 1.064 29 V CA 1.898 64.275 62.300 0.128 0.000 1.066 29 V CB -0.734 31.127 31.823 0.065 0.000 0.667 29 V HN 0.462 nan 8.190 nan 0.000 0.461 30 Q N -0.858 119.003 119.800 0.103 0.000 2.435 30 Q HA 0.030 4.371 4.340 0.000 0.000 0.207 30 Q C 1.971 178.028 176.000 0.096 0.000 0.956 30 Q CA 1.037 56.892 55.803 0.087 0.000 0.917 30 Q CB -0.134 28.630 28.738 0.045 0.000 0.997 30 Q HN 0.588 nan 8.270 nan 0.000 0.497 31 M N -0.770 118.893 119.600 0.106 0.000 2.492 31 M HA 0.008 4.489 4.480 0.000 0.000 0.262 31 M C -0.297 175.995 176.300 -0.013 0.000 1.090 31 M CA 0.373 55.699 55.300 0.042 0.000 1.110 31 M CB 0.249 32.854 32.600 0.009 0.000 1.407 31 M HN 0.081 nan 8.290 nan 0.000 0.470 32 Y N 0.140 120.470 120.300 0.048 0.000 2.326 32 Y HA 0.444 4.994 4.550 0.000 0.000 0.324 32 Y C 0.703 176.617 175.900 0.024 0.000 1.291 32 Y CA -1.026 57.090 58.100 0.027 0.000 1.348 32 Y CB 0.561 39.038 38.460 0.030 0.000 1.294 32 Y HN 0.006 nan 8.280 nan 0.000 0.525 33 A N 0.596 123.538 122.820 0.202 0.000 2.304 33 A HA 0.155 4.476 4.320 0.000 0.000 0.271 33 A C 0.920 178.556 177.584 0.088 0.000 1.091 33 A CA -0.007 52.102 52.037 0.120 0.000 0.812 33 A CB -0.129 18.926 19.000 0.093 0.000 1.056 33 A HN 0.945 nan 8.150 nan 0.000 0.489 34 D N 0.109 120.545 120.400 0.059 0.000 2.190 34 D HA -0.200 4.440 4.640 0.000 0.000 0.200 34 D C 0.432 176.728 176.300 -0.006 0.000 0.992 34 D CA 1.689 55.711 54.000 0.037 0.000 0.854 34 D CB 0.053 40.878 40.800 0.041 0.000 0.936 34 D HN 0.531 nan 8.370 nan 0.000 0.462 35 D N -0.355 120.021 120.400 -0.040 0.000 2.696 35 D HA 0.312 4.952 4.640 0.000 0.000 0.269 35 D C 0.393 176.395 176.300 -0.497 0.000 1.319 35 D CA -0.495 53.373 54.000 -0.220 0.000 0.826 35 D CB -0.268 40.585 40.800 0.089 0.000 1.086 35 D HN 0.338 nan 8.370 nan 0.000 0.481 36 A N 0.782 123.454 122.820 -0.247 0.000 2.364 36 A HA 0.527 4.847 4.320 0.000 0.000 0.258 36 A C 0.719 178.123 177.584 -0.300 0.000 1.131 36 A CA 0.309 52.260 52.037 -0.144 0.000 0.800 36 A CB -0.006 19.063 19.000 0.116 0.000 1.086 36 A HN 0.451 nan 8.150 nan 0.000 0.508 37 T N -3.127 111.351 114.554 -0.126 0.000 2.909 37 T HA 0.622 4.973 4.350 0.000 0.000 0.299 37 T C -0.882 173.770 174.700 -0.081 0.000 1.073 37 T CA -0.681 61.355 62.100 -0.108 0.000 0.999 37 T CB 1.243 70.104 68.868 -0.011 0.000 1.098 37 T HN 0.770 nan 8.240 nan 0.000 0.477 38 V N 1.463 121.286 119.914 -0.153 0.000 2.680 38 V HA 0.600 4.721 4.120 0.000 0.000 0.309 38 V C -0.603 175.374 176.094 -0.196 0.000 1.052 38 V CA -0.767 61.424 62.300 -0.181 0.000 0.908 38 V CB 1.981 33.577 31.823 -0.380 0.000 1.001 38 V HN 1.056 nan 8.190 nan 0.000 0.431 39 E N 2.808 122.932 120.200 -0.127 0.000 2.402 39 E HA 0.411 4.761 4.350 0.000 0.000 0.244 39 E C -1.619 174.928 176.600 -0.087 0.000 0.945 39 E CA -0.275 56.047 56.400 -0.130 0.000 0.774 39 E CB 1.140 30.798 29.700 -0.070 0.000 1.296 39 E HN 0.593 nan 8.360 nan 0.000 0.414 40 D N 4.032 124.357 120.400 -0.125 0.000 2.616 40 D HA 0.223 4.864 4.640 0.000 0.000 0.238 40 D C -2.610 173.740 176.300 0.084 0.000 1.354 40 D CA -1.808 52.229 54.000 0.061 0.000 0.970 40 D CB 1.738 42.614 40.800 0.127 0.000 1.369 40 D HN 0.145 nan 8.370 nan 0.000 0.585 41 P HA 0.283 nan 4.420 nan 0.000 0.276 41 P C -0.101 177.044 177.300 -0.257 0.000 1.244 41 P CA -0.618 62.327 63.100 -0.258 0.000 0.801 41 P CB 0.663 31.704 31.700 -1.098 0.000 1.006 42 F N 1.115 120.825 119.950 -0.400 0.000 2.608 42 F HA 0.319 4.846 4.527 0.000 0.000 0.380 42 F C 1.427 177.030 175.800 -0.328 0.000 1.083 42 F CA 2.147 59.893 58.000 -0.424 0.000 1.266 42 F CB -0.134 38.398 39.000 -0.781 0.000 1.076 42 F HN 0.720 nan 8.300 nan 0.000 0.574 43 G N 3.467 111.702 108.800 -0.941 0.000 2.255 43 G HA2 -0.195 3.765 3.960 0.000 0.000 0.196 43 G HA3 -0.195 3.765 3.960 0.000 0.000 0.196 43 G C -0.161 174.496 174.900 -0.406 0.000 0.998 43 G CA -0.072 44.657 45.100 -0.618 0.000 0.656 43 G HN 0.733 nan 8.290 nan 0.000 0.490 44 Q N 1.127 120.707 119.800 -0.368 0.000 2.241 44 Q HA 0.647 4.987 4.340 0.000 0.000 0.262 44 Q C -2.212 173.646 176.000 -0.237 0.000 1.014 44 Q CA -1.853 53.800 55.803 -0.249 0.000 0.885 44 Q CB 1.845 30.465 28.738 -0.196 0.000 1.311 44 Q HN 0.198 nan 8.270 nan 0.000 0.461 45 P HA 0.100 nan 4.420 nan 0.000 0.267 45 P C -2.558 174.654 177.300 -0.146 0.000 1.200 45 P CA -0.887 62.126 63.100 -0.146 0.000 0.772 45 P CB -0.271 31.366 31.700 -0.104 0.000 0.855 46 P HA 0.249 nan 4.420 nan 0.000 0.277 46 P C -0.232 177.010 177.300 -0.097 0.000 1.240 46 P CA -0.247 62.781 63.100 -0.119 0.000 0.798 46 P CB 0.689 32.344 31.700 -0.074 0.000 0.979 47 I N -0.481 120.007 120.570 -0.136 0.000 2.377 47 I HA 0.516 4.686 4.170 0.000 0.000 0.293 47 I C -0.902 175.184 176.117 -0.052 0.000 0.987 47 I CA -0.824 60.415 61.300 -0.103 0.000 1.185 47 I CB 1.416 39.307 38.000 -0.182 0.000 1.341 47 I HN 0.370 nan 8.210 nan 0.000 0.455 48 H N 4.514 123.535 119.070 -0.082 0.000 2.489 48 H HA 0.718 5.274 4.556 0.000 0.000 0.343 48 H C -0.048 175.256 175.328 -0.039 0.000 1.086 48 H CA 0.781 56.796 56.048 -0.056 0.000 1.198 48 H CB 1.485 31.225 29.762 -0.037 0.000 1.490 48 H HN 1.228 nan 8.280 nan 0.000 0.504 49 G N 3.491 112.134 108.800 -0.261 0.000 2.650 49 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 49 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 49 G C 0.362 175.224 174.900 -0.063 0.000 1.205 49 G CA -0.408 44.643 45.100 -0.082 0.000 0.781 49 G HN 0.677 nan 8.290 nan 0.000 0.648 50 R N 0.258 120.743 120.500 -0.025 0.000 2.096 50 R HA -0.080 4.260 4.340 0.000 0.000 0.235 50 R C 2.317 178.629 176.300 0.021 0.000 1.127 50 R CA 1.654 57.753 56.100 -0.002 0.000 0.968 50 R CB -0.209 30.108 30.300 0.029 0.000 0.861 50 R HN 0.786 nan 8.270 nan 0.000 0.440 51 E N 1.257 121.476 120.200 0.031 0.000 2.033 51 E HA -0.259 4.092 4.350 0.000 0.000 0.199 51 E C 2.007 178.635 176.600 0.046 0.000 1.011 51 E CA 1.578 58.001 56.400 0.039 0.000 0.815 51 E CB 0.060 29.784 29.700 0.039 0.000 0.755 51 E HN 0.383 nan 8.360 nan 0.000 0.451 52 Q N -0.151 119.672 119.800 0.039 0.000 2.084 52 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 52 Q C 2.343 178.385 176.000 0.069 0.000 0.978 52 Q CA 1.423 57.252 55.803 0.043 0.000 0.844 52 Q CB -0.111 28.642 28.738 0.025 0.000 0.898 52 Q HN 0.383 nan 8.270 nan 0.000 0.426 53 I N 0.475 121.066 120.570 0.036 0.000 2.315 53 I HA -0.244 3.926 4.170 0.000 0.000 0.248 53 I C 2.366 178.651 176.117 0.280 0.000 1.117 53 I CA 0.888 62.252 61.300 0.107 0.000 1.404 53 I CB -0.318 37.614 38.000 -0.112 0.000 1.071 53 I HN 0.136 nan 8.210 nan 0.000 0.419 54 A N 0.732 123.651 122.820 0.165 0.000 1.902 54 A HA -0.177 4.143 4.320 0.000 0.000 0.217 54 A C 2.556 180.231 177.584 0.151 0.000 1.181 54 A CA 1.889 54.025 52.037 0.164 0.000 0.623 54 A CB -0.934 18.119 19.000 0.088 0.000 0.818 54 A HN 0.409 nan 8.150 nan 0.000 0.443 55 A N -0.734 122.156 122.820 0.117 0.000 1.865 55 A HA -0.098 4.223 4.320 0.000 0.000 0.217 55 A C 2.067 179.699 177.584 0.080 0.000 1.191 55 A CA 1.773 53.860 52.037 0.084 0.000 0.623 55 A CB -0.915 18.130 19.000 0.074 0.000 0.826 55 A HN 0.897 nan 8.150 nan 0.000 0.444 56 F N -0.592 119.338 119.950 -0.034 0.000 2.120 56 F HA -0.250 4.277 4.527 0.000 0.000 0.300 56 F C 1.962 177.662 175.800 -0.167 0.000 1.095 56 F CA 1.906 59.832 58.000 -0.124 0.000 1.249 56 F CB -0.480 38.394 39.000 -0.209 0.000 0.995 56 F HN 0.297 nan 8.300 nan 0.000 0.480 57 Y N -0.250 119.876 120.300 -0.290 0.000 2.420 57 Y HA 0.060 4.610 4.550 0.001 0.000 0.292 57 Y C 2.645 178.407 175.900 -0.230 0.000 1.119 57 Y CA 1.131 59.011 58.100 -0.367 0.000 1.229 57 Y CB -0.527 37.862 38.460 -0.118 0.000 1.026 57 Y HN -0.050 nan 8.280 nan 0.000 0.554 58 R N 0.002 120.504 120.500 0.004 0.000 2.075 58 R HA -0.209 4.132 4.340 0.000 0.000 0.232 58 R C 2.233 178.497 176.300 -0.060 0.000 1.126 58 R CA 1.544 57.638 56.100 -0.010 0.000 0.963 58 R CB -0.181 30.124 30.300 0.009 0.000 0.858 58 R HN 0.240 nan 8.270 nan 0.000 0.435 59 Q N -0.894 118.847 119.800 -0.099 0.000 2.135 59 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 59 Q C 1.711 177.623 176.000 -0.146 0.000 0.981 59 Q CA 2.049 57.788 55.803 -0.107 0.000 0.856 59 Q CB -0.290 28.387 28.738 -0.102 0.000 0.902 59 Q HN 0.453 nan 8.270 nan 0.000 0.425 60 G N -1.452 107.202 108.800 -0.244 0.000 2.551 60 G HA2 0.181 4.141 3.960 0.000 0.000 0.216 60 G HA3 0.181 4.141 3.960 0.000 0.000 0.216 60 G C 0.009 174.826 174.900 -0.139 0.000 1.137 60 G CA 0.269 45.230 45.100 -0.232 0.000 0.798 60 G HN 0.179 nan 8.290 nan 0.000 0.536 66 V N 1.897 121.798 119.914 -0.021 0.000 2.919 66 V HA 0.636 4.756 4.120 0.000 0.000 0.316 66 V C -0.258 175.827 176.094 -0.015 0.000 1.077 66 V CA -0.882 61.406 62.300 -0.020 0.000 0.977 66 V CB 1.999 33.803 31.823 -0.032 0.000 1.039 66 V HN 0.496 nan 8.190 nan 0.000 0.441 67 R N 2.168 122.665 120.500 -0.005 0.000 2.673 67 R HA 0.908 5.248 4.340 0.000 0.000 0.281 67 R C -1.238 175.078 176.300 0.026 0.000 0.991 67 R CA -0.597 55.504 56.100 0.001 0.000 0.896 67 R CB 2.223 32.525 30.300 0.003 0.000 1.201 67 R HN 0.791 nan 8.270 nan 0.000 0.457 68 A N 2.292 125.131 122.820 0.032 0.000 2.386 68 A HA 0.762 5.083 4.320 0.000 0.000 0.311 68 A C -0.721 176.910 177.584 0.077 0.000 1.068 68 A CA -0.713 51.383 52.037 0.099 0.000 0.743 68 A CB 1.215 20.269 19.000 0.090 0.000 1.258 68 A HN 0.983 nan 8.150 nan 0.000 0.429 69 C N 0.756 120.140 119.300 0.139 0.000 2.994 69 C HA 0.768 5.228 4.460 0.000 0.000 0.304 69 C C -0.245 174.846 174.990 0.169 0.000 1.273 69 C CA -1.078 58.001 59.018 0.101 0.000 1.537 69 C CB 0.261 28.042 27.740 0.069 0.000 2.001 69 C HN 0.849 nan 8.230 nan 0.000 0.471 70 L N 2.088 123.383 121.223 0.119 0.000 2.349 70 L HA 0.409 4.749 4.340 0.000 0.000 0.275 70 L C 1.286 178.227 176.870 0.117 0.000 1.115 70 L CA 0.371 55.299 54.840 0.146 0.000 0.820 70 L CB 1.813 43.924 42.059 0.087 0.000 1.135 70 L HN 1.079 nan 8.230 nan 0.000 0.445 71 T N -1.505 113.123 114.554 0.124 0.000 3.174 71 T HA 0.487 4.837 4.350 0.000 0.000 0.269 71 T C 0.259 174.996 174.700 0.061 0.000 1.017 71 T CA -0.095 62.052 62.100 0.078 0.000 0.899 71 T CB 0.341 69.248 68.868 0.065 0.000 1.077 71 T HN 0.755 nan 8.240 nan 0.000 0.552 72 G N 1.738 110.578 108.800 0.067 0.000 2.387 72 G HA2 0.539 4.499 3.960 0.000 0.000 0.294 72 G HA3 0.539 4.499 3.960 0.000 0.000 0.294 72 G C -3.300 171.631 174.900 0.051 0.000 1.509 72 G CA -1.067 44.063 45.100 0.050 0.000 0.806 72 G HN 0.044 nan 8.290 nan 0.000 0.546 73 P HA 0.330 nan 4.420 nan 0.000 0.270 73 P C -0.027 177.294 177.300 0.035 0.000 1.223 73 P CA -0.194 62.924 63.100 0.029 0.000 0.785 73 P CB 1.076 32.785 31.700 0.016 0.000 0.923 74 V N 1.397 121.328 119.914 0.030 0.000 2.432 74 V HA 0.311 4.432 4.120 0.000 0.000 0.271 74 V C 0.867 176.968 176.094 0.013 0.000 1.046 74 V CA -0.383 61.937 62.300 0.033 0.000 0.945 74 V CB 0.284 32.126 31.823 0.032 0.000 0.992 74 V HN 0.714 nan 8.190 nan 0.000 0.471 75 A N 4.999 127.826 122.820 0.012 0.000 2.309 75 A HA 0.796 5.116 4.320 0.000 0.000 0.290 75 A C 0.303 177.876 177.584 -0.019 0.000 1.206 75 A CA 0.030 52.060 52.037 -0.010 0.000 0.850 75 A CB 0.379 19.372 19.000 -0.013 0.000 1.118 75 A HN 1.229 nan 8.150 nan 0.000 0.523 76 A N 2.389 125.180 122.820 -0.048 0.000 2.413 76 A HA 0.857 5.177 4.320 0.000 0.000 0.307 76 A C 0.330 177.833 177.584 -0.134 0.000 1.087 76 A CA 0.083 52.081 52.037 -0.065 0.000 0.750 76 A CB 1.207 20.166 19.000 -0.067 0.000 1.296 76 A HN 1.769 nan 8.150 nan 0.000 0.423 77 S N -0.098 115.526 115.700 -0.126 0.000 2.776 77 S HA 0.545 5.015 4.470 0.000 0.000 0.306 77 S C 0.120 174.578 174.600 -0.237 0.000 1.114 77 S CA -0.547 57.538 58.200 -0.191 0.000 0.973 77 S CB 0.569 63.729 63.200 -0.067 0.000 1.250 77 S HN 0.671 nan 8.310 nan 0.000 0.549 78 H N 0.561 119.634 119.070 0.005 0.000 2.586 78 H HA 0.246 4.802 4.556 0.000 0.000 0.273 78 H C 0.562 175.893 175.328 0.005 0.000 0.997 78 H CA 0.529 56.577 56.048 -0.000 0.000 1.177 78 H CB -0.276 29.484 29.762 -0.004 0.000 1.471 78 H HN 0.829 nan 8.280 nan 0.000 0.538 79 N N -0.450 118.306 118.700 0.094 0.000 2.320 79 N HA 0.153 4.894 4.740 0.000 0.000 0.237 79 N C 0.738 176.287 175.510 0.065 0.000 1.129 79 N CA 0.252 53.345 53.050 0.071 0.000 0.854 79 N CB 0.743 39.264 38.487 0.057 0.000 1.083 79 N HN 0.073 nan 8.380 nan 0.000 0.504 80 G N -0.011 108.833 108.800 0.073 0.000 2.160 80 G HA2 -0.265 3.696 3.960 0.000 0.000 0.244 80 G HA3 -0.265 3.696 3.960 0.000 0.000 0.244 80 G C -0.207 174.801 174.900 0.181 0.000 1.022 80 G CA -0.037 45.135 45.100 0.120 0.000 0.741 80 G HN 0.475 nan 8.290 nan 0.000 0.508 81 C N -0.842 118.529 119.300 0.119 0.000 2.614 81 C HA 1.024 5.485 4.460 0.000 0.000 0.320 81 C C 0.732 175.777 174.990 0.091 0.000 1.200 81 C CA 0.311 59.387 59.018 0.097 0.000 1.700 81 C CB 1.576 29.342 27.740 0.042 0.000 2.275 81 C HN 1.365 nan 8.230 nan 0.000 0.492 82 G N 0.262 109.111 108.800 0.082 0.000 2.646 82 G HA2 0.842 4.802 3.960 0.000 0.000 0.291 82 G HA3 0.842 4.802 3.960 0.000 0.000 0.291 82 G C -1.820 173.108 174.900 0.046 0.000 1.445 82 G CA 0.149 45.290 45.100 0.069 0.000 0.814 82 G HN 1.239 nan 8.290 nan 0.000 0.495 83 A N 0.371 123.214 122.820 0.038 0.000 2.556 83 A HA 0.999 5.319 4.320 0.000 0.000 0.294 83 A C -0.507 177.118 177.584 0.069 0.000 1.091 83 A CA -0.293 51.771 52.037 0.046 0.000 0.704 83 A CB 1.900 20.905 19.000 0.008 0.000 1.300 83 A HN 2.128 nan 8.150 nan 0.000 0.406 84 M N 0.361 120.032 119.600 0.117 0.000 2.490 84 M HA 0.681 5.161 4.480 0.000 0.000 0.286 84 M C -3.300 173.144 176.300 0.239 0.000 1.185 84 M CA -1.510 53.881 55.300 0.152 0.000 0.912 84 M CB 2.728 35.419 32.600 0.151 0.000 1.744 84 M HN 0.339 nan 8.290 nan 0.000 0.494 85 P HA 0.704 nan 4.420 nan 0.000 0.296 85 P C -1.731 175.757 177.300 0.313 0.000 1.301 85 P CA -0.181 63.033 63.100 0.189 0.000 0.862 85 P CB 0.969 32.724 31.700 0.092 0.000 1.046 86 F N -0.454 119.532 119.950 0.061 0.000 2.719 86 F HA 0.704 5.232 4.527 0.001 0.000 0.309 86 F C -1.359 174.460 175.800 0.032 0.000 1.138 86 F CA -1.438 56.592 58.000 0.050 0.000 0.943 86 F CB 1.540 40.582 39.000 0.069 0.000 1.304 86 F HN 0.289 nan 8.300 nan 0.000 0.445 87 R N 1.991 122.556 120.500 0.108 0.000 2.514 87 R HA 0.837 5.177 4.340 0.000 0.000 0.301 87 R C -2.196 174.149 176.300 0.075 0.000 0.962 87 R CA -0.776 55.315 56.100 -0.014 0.000 0.882 87 R CB 2.063 32.369 30.300 0.010 0.000 1.143 87 R HN 0.736 nan 8.270 nan 0.000 0.452 88 V N 4.174 124.068 119.914 -0.032 0.000 2.357 88 V HA 0.261 4.381 4.120 0.000 0.000 0.284 88 V C -0.431 175.640 176.094 -0.039 0.000 1.018 88 V CA -0.589 61.710 62.300 -0.002 0.000 0.841 88 V CB 1.430 33.213 31.823 -0.067 0.000 0.991 88 V HN 0.832 nan 8.190 nan 0.000 0.437 89 E N 6.555 126.750 120.200 -0.009 0.000 2.055 89 E HA 0.420 4.770 4.350 0.000 0.000 0.274 89 E C -0.070 176.521 176.600 -0.016 0.000 0.949 89 E CA -0.280 56.113 56.400 -0.012 0.000 0.775 89 E CB 1.285 30.987 29.700 0.005 0.000 1.097 89 E HN 0.685 nan 8.360 nan 0.000 0.404 90 M N 0.062 119.647 119.600 -0.025 0.000 2.492 90 M HA 0.636 5.117 4.480 0.000 0.000 0.238 90 M C -0.222 176.094 176.300 0.027 0.000 0.928 90 M CA -0.906 54.384 55.300 -0.017 0.000 1.392 90 M CB 0.635 33.199 32.600 -0.060 0.000 1.317 90 M HN 0.052 nan 8.290 nan 0.000 0.739 91 V N 0.781 120.731 119.914 0.060 0.000 2.757 91 V HA 0.160 4.281 4.120 0.000 0.000 0.262 91 V C -1.956 174.255 176.094 0.194 0.000 0.971 91 V CA -0.320 62.042 62.300 0.104 0.000 0.906 91 V CB 1.166 33.029 31.823 0.067 0.000 1.056 91 V HN 0.801 nan 8.190 nan 0.000 0.489 92 W N 4.919 126.212 121.300 -0.012 0.000 2.388 92 W HA 0.370 5.030 4.660 0.000 0.000 0.308 92 W C 1.056 177.573 176.519 -0.003 0.000 1.263 92 W CA -0.564 56.776 57.345 -0.008 0.000 1.286 92 W CB -0.135 29.322 29.460 -0.005 0.000 1.294 92 W HN 0.808 nan 8.180 nan 0.000 0.493 93 N N 4.474 123.285 118.700 0.185 0.000 2.686 93 N HA -0.270 4.470 4.740 0.000 0.000 0.261 93 N C 1.035 176.509 175.510 -0.059 0.000 1.001 93 N CA 0.902 53.919 53.050 -0.056 0.000 0.764 93 N CB -0.837 37.451 38.487 -0.332 0.000 0.898 93 N HN 0.959 nan 8.380 nan 0.000 0.544 94 G N -0.239 108.570 108.800 0.015 0.000 2.363 94 G HA2 -0.381 3.580 3.960 0.000 0.000 0.238 94 G HA3 -0.381 3.580 3.960 0.000 0.000 0.238 94 G C 0.022 174.930 174.900 0.014 0.000 1.062 94 G CA 0.567 45.670 45.100 0.004 0.000 0.629 94 G HN 0.528 nan 8.290 nan 0.000 0.514 95 Q N 2.376 122.182 119.800 0.010 0.000 2.296 95 Q HA 0.488 4.828 4.340 0.000 0.000 0.257 95 Q C -2.321 173.740 176.000 0.103 0.000 0.942 95 Q CA -2.044 53.779 55.803 0.033 0.000 0.939 95 Q CB 1.879 30.614 28.738 -0.005 0.000 1.198 95 Q HN 0.327 nan 8.270 nan 0.000 0.429 96 P HA 0.083 nan 4.420 nan 0.000 0.281 96 P C -0.852 176.503 177.300 0.091 0.000 1.252 96 P CA -0.232 62.917 63.100 0.081 0.000 0.778 96 P CB 0.525 32.254 31.700 0.048 0.000 0.895 97 C N 1.194 120.550 119.300 0.094 0.000 3.213 97 C HA 0.981 5.441 4.460 0.000 0.000 0.319 97 C C -0.417 174.587 174.990 0.024 0.000 1.386 97 C CA -1.096 57.971 59.018 0.080 0.000 1.494 97 C CB 1.316 29.140 27.740 0.141 0.000 1.905 97 C HN 0.662 nan 8.230 nan 0.000 0.456 98 A N 0.465 123.288 122.820 0.005 0.000 2.435 98 A HA 0.875 5.195 4.320 0.000 0.000 0.304 98 A C -1.507 176.038 177.584 -0.064 0.000 1.064 98 A CA -0.397 51.622 52.037 -0.029 0.000 0.727 98 A CB 1.469 20.462 19.000 -0.011 0.000 1.284 98 A HN 1.566 nan 8.150 nan 0.000 0.415 99 L N 1.281 122.431 121.223 -0.122 0.000 2.385 99 L HA 0.597 4.937 4.340 0.000 0.000 0.273 99 L C -1.572 175.176 176.870 -0.203 0.000 0.990 99 L CA -0.198 54.531 54.840 -0.184 0.000 0.821 99 L CB 2.057 43.906 42.059 -0.350 0.000 1.279 99 L HN 0.628 nan 8.230 nan 0.000 0.412 100 D N 4.495 124.805 120.400 -0.150 0.000 2.329 100 D HA 0.476 5.117 4.640 0.000 0.000 0.232 100 D C -0.610 175.571 176.300 -0.198 0.000 1.088 100 D CA 0.056 53.955 54.000 -0.168 0.000 0.835 100 D CB 2.173 42.934 40.800 -0.066 0.000 1.078 100 D HN 0.289 nan 8.370 nan 0.000 0.495 101 V N 2.844 122.493 119.914 -0.440 0.000 3.103 101 V HA 0.538 4.658 4.120 0.000 0.000 0.318 101 V C 0.122 176.067 176.094 -0.249 0.000 1.114 101 V CA -0.841 61.253 62.300 -0.343 0.000 1.020 101 V CB 2.745 34.193 31.823 -0.626 0.000 1.085 101 V HN 0.397 nan 8.190 nan 0.000 0.446 102 I N 1.634 122.233 120.570 0.048 0.000 2.478 102 I HA 0.407 4.578 4.170 0.000 0.000 0.287 102 I C -1.444 174.861 176.117 0.314 0.000 1.042 102 I CA -0.327 61.065 61.300 0.154 0.000 1.067 102 I CB 1.999 40.062 38.000 0.105 0.000 1.233 102 I HN 0.588 nan 8.210 nan 0.000 0.431 103 D N 5.026 125.652 120.400 0.377 0.000 2.163 103 D HA 0.516 5.157 4.640 0.000 0.000 0.248 103 D C -0.605 175.819 176.300 0.206 0.000 1.035 103 D CA -0.104 54.100 54.000 0.340 0.000 0.872 103 D CB 2.750 43.760 40.800 0.350 0.000 1.183 103 D HN 0.033 nan 8.370 nan 0.000 0.445 104 V N 3.463 123.483 119.914 0.177 0.000 2.483 104 V HA 0.442 4.562 4.120 0.000 0.000 0.297 104 V C -0.262 175.840 176.094 0.014 0.000 1.027 104 V CA -0.501 61.856 62.300 0.094 0.000 0.855 104 V CB 1.256 33.155 31.823 0.126 0.000 0.995 104 V HN 0.459 nan 8.190 nan 0.000 0.424 105 M N 4.633 124.191 119.600 -0.071 0.000 2.602 105 M HA 0.667 5.147 4.480 0.000 0.000 0.312 105 M C -0.519 175.640 176.300 -0.235 0.000 1.181 105 M CA -0.667 54.491 55.300 -0.237 0.000 0.910 105 M CB 2.777 35.085 32.600 -0.487 0.000 1.723 105 M HN 0.543 nan 8.290 nan 0.000 0.459 106 R N 1.619 121.927 120.500 -0.320 0.000 2.476 106 R HA 0.616 4.956 4.340 0.000 0.000 0.305 106 R C -1.964 174.153 176.300 -0.306 0.000 0.965 106 R CA -0.322 55.669 56.100 -0.181 0.000 0.867 106 R CB 1.177 31.437 30.300 -0.067 0.000 1.176 106 R HN 0.526 nan 8.270 nan 0.000 0.447 107 F N 2.098 122.023 119.950 -0.041 0.000 2.408 107 F HA 0.281 4.808 4.527 0.000 0.000 0.325 107 F C 0.814 176.597 175.800 -0.029 0.000 1.082 107 F CA -0.111 57.863 58.000 -0.043 0.000 1.032 107 F CB 0.985 39.955 39.000 -0.050 0.000 1.259 107 F HN 0.635 nan 8.300 nan 0.000 0.503 108 D N -0.513 119.991 120.400 0.173 0.000 2.549 108 D HA 0.113 4.754 4.640 0.000 0.000 0.270 108 D C 0.575 176.875 176.300 0.001 0.000 1.181 108 D CA -0.579 53.459 54.000 0.065 0.000 1.070 108 D CB 0.140 40.972 40.800 0.054 0.000 1.154 108 D HN 0.548 nan 8.370 nan 0.000 0.602 109 E N -0.674 119.441 120.200 -0.142 0.000 2.510 109 E HA -0.197 4.154 4.350 0.000 0.000 0.202 109 E C 0.307 176.690 176.600 -0.362 0.000 1.072 109 E CA 0.971 57.219 56.400 -0.253 0.000 0.883 109 E CB -0.774 28.733 29.700 -0.321 0.000 0.818 109 E HN 0.642 nan 8.360 nan 0.000 0.548 110 H N -0.826 118.272 119.070 0.047 0.000 2.893 110 H HA 0.323 4.879 4.556 0.000 0.000 0.270 110 H C 1.015 176.365 175.328 0.037 0.000 1.095 110 H CA 0.093 56.163 56.048 0.036 0.000 1.186 110 H CB 1.405 31.191 29.762 0.040 0.000 1.562 110 H HN 0.326 nan 8.280 nan 0.000 0.536 111 G N 1.132 110.007 108.800 0.126 0.000 2.132 111 G HA2 -0.271 3.690 3.960 0.000 0.000 0.234 111 G HA3 -0.271 3.690 3.960 0.000 0.000 0.234 111 G C 0.141 175.182 174.900 0.235 0.000 0.989 111 G CA -0.298 44.854 45.100 0.086 0.000 0.676 111 G HN 0.285 nan 8.290 nan 0.000 0.522 112 R N -0.664 119.998 120.500 0.270 0.000 2.643 112 R HA 0.623 4.964 4.340 0.000 0.000 0.272 112 R C 0.570 176.964 176.300 0.157 0.000 0.995 112 R CA -0.985 55.246 56.100 0.218 0.000 1.032 112 R CB 1.034 31.426 30.300 0.153 0.000 1.126 112 R HN 0.225 nan 8.270 nan 0.000 0.505 113 I N 2.614 123.107 120.570 -0.128 0.000 2.406 113 I HA -0.059 4.111 4.170 0.000 0.000 0.293 113 I C 1.647 177.657 176.117 -0.178 0.000 1.101 113 I CA 0.332 61.348 61.300 -0.473 0.000 1.334 113 I CB 0.781 38.266 38.000 -0.859 0.000 1.421 113 I HN 0.605 nan 8.210 nan 0.000 0.513 114 Q N 3.587 123.305 119.800 -0.137 0.000 2.083 114 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 114 Q C 0.733 176.723 176.000 -0.016 0.000 0.969 114 Q CA 1.187 56.972 55.803 -0.029 0.000 0.838 114 Q CB 0.434 29.163 28.738 -0.014 0.000 0.900 114 Q HN 0.741 nan 8.270 nan 0.000 0.436 115 T N -0.901 113.612 114.554 -0.068 0.000 2.956 115 T HA 0.466 4.816 4.350 0.000 0.000 0.312 115 T C -1.278 173.394 174.700 -0.047 0.000 1.151 115 T CA -0.840 61.249 62.100 -0.018 0.000 1.024 115 T CB 1.589 70.455 68.868 -0.003 0.000 1.140 115 T HN 0.081 nan 8.240 nan 0.000 0.473 116 M N 3.208 122.828 119.600 0.033 0.000 2.464 116 M HA 0.543 5.023 4.480 0.000 0.000 0.308 116 M C -1.746 174.591 176.300 0.061 0.000 1.127 116 M CA -0.377 54.941 55.300 0.031 0.000 0.913 116 M CB 2.092 34.772 32.600 0.134 0.000 1.689 116 M HN 0.915 nan 8.290 nan 0.000 0.445 117 Q N 2.245 122.096 119.800 0.085 0.000 2.271 117 Q HA 0.737 5.077 4.340 0.000 0.000 0.268 117 Q C -1.384 174.685 176.000 0.114 0.000 1.021 117 Q CA -0.672 55.187 55.803 0.092 0.000 0.802 117 Q CB 2.518 31.311 28.738 0.093 0.000 1.282 117 Q HN 0.808 nan 8.270 nan 0.000 0.431 118 A N 2.365 125.251 122.820 0.109 0.000 2.317 118 A HA 0.705 5.025 4.320 0.000 0.000 0.327 118 A C -1.618 176.033 177.584 0.112 0.000 1.178 118 A CA -0.355 51.837 52.037 0.258 0.000 0.817 118 A CB 0.529 19.791 19.000 0.437 0.000 1.189 118 A HN 0.646 nan 8.150 nan 0.000 0.489 119 Y N 3.536 123.973 120.300 0.229 0.000 2.334 119 Y HA 0.592 5.143 4.550 0.000 0.000 0.336 119 Y C 0.011 176.052 175.900 0.234 0.000 0.960 119 Y CA -0.080 58.101 58.100 0.134 0.000 1.164 119 Y CB 0.955 39.427 38.460 0.021 0.000 1.155 119 Y HN 0.808 nan 8.280 nan 0.000 0.478 120 W N 1.324 122.692 121.300 0.113 0.000 3.064 120 W HA 0.638 5.299 4.660 0.000 0.000 0.328 120 W C -1.644 174.898 176.519 0.039 0.000 1.210 120 W CA -0.764 56.612 57.345 0.051 0.000 1.178 120 W CB 0.834 30.293 29.460 -0.002 0.000 1.416 120 W HN 0.568 nan 8.180 nan 0.000 0.568 121 S N -0.407 115.371 115.700 0.131 0.000 2.724 121 S HA 0.314 4.784 4.470 0.000 0.000 0.278 121 S C -0.109 174.601 174.600 0.183 0.000 1.190 121 S CA -0.362 57.786 58.200 -0.085 0.000 0.860 121 S CB 1.722 64.865 63.200 -0.095 0.000 1.206 121 S HN 0.418 nan 8.310 nan 0.000 0.507 122 E N 0.921 121.186 120.200 0.109 0.000 2.515 122 E HA 0.033 4.383 4.350 0.000 0.000 0.201 122 E C 1.597 178.270 176.600 0.122 0.000 1.071 122 E CA 0.902 57.393 56.400 0.152 0.000 0.880 122 E CB -0.683 29.086 29.700 0.114 0.000 0.828 122 E HN 0.677 nan 8.360 nan 0.000 0.540 123 V N -2.470 117.506 119.914 0.104 0.000 3.306 123 V HA 0.043 4.164 4.120 0.000 0.000 0.264 123 V C 0.917 177.064 176.094 0.088 0.000 1.149 123 V CA 1.035 63.383 62.300 0.080 0.000 1.143 123 V CB -0.356 31.503 31.823 0.060 0.000 0.767 123 V HN 0.088 nan 8.190 nan 0.000 0.476 124 N N -0.077 118.698 118.700 0.124 0.000 2.205 124 N HA 0.368 5.108 4.740 0.000 0.000 0.201 124 N C 0.116 175.672 175.510 0.077 0.000 1.128 124 N CA -0.176 52.937 53.050 0.105 0.000 0.867 124 N CB 0.581 39.157 38.487 0.148 0.000 0.996 124 N HN 0.392 nan 8.380 nan 0.000 0.503 125 L N 0.683 121.965 121.223 0.098 0.000 2.350 125 L HA 0.319 4.659 4.340 0.000 0.000 0.275 125 L C -0.447 176.460 176.870 0.062 0.000 1.099 125 L CA -0.000 54.880 54.840 0.067 0.000 0.808 125 L CB 1.119 43.240 42.059 0.103 0.000 1.149 125 L HN -0.086 nan 8.230 nan 0.000 0.442 126 S N 2.836 118.564 115.700 0.047 0.000 2.664 126 S HA 0.425 4.895 4.470 0.000 0.000 0.262 126 S C -0.524 174.114 174.600 0.064 0.000 1.229 126 S CA -0.376 57.853 58.200 0.049 0.000 1.151 126 S CB 1.435 64.654 63.200 0.031 0.000 1.054 126 S HN 0.352 nan 8.310 nan 0.000 0.483 127 V N 0.000 119.967 119.914 0.088 0.000 2.409 127 V HA 0.000 4.120 4.120 0.000 0.000 0.244 127 V CA 0.000 62.367 62.300 0.112 0.000 1.235 127 V CB 0.000 31.939 31.823 0.193 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556