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 3gtl_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.612 176.600 0.020 0.000 0.988 72 K CA 0.000 56.306 56.287 0.032 0.000 0.838 72 K CB 0.000 32.501 32.500 0.001 0.000 1.064 73 A N -0.204 122.510 122.820 -0.176 0.000 4.729 73 A HA 0.777 5.097 4.320 -0.000 0.000 0.170 73 A C -1.605 175.636 177.584 -0.571 0.000 0.741 73 A CA -0.502 51.200 52.037 -0.557 0.000 0.936 73 A CB 0.825 19.606 19.000 -0.365 0.000 1.982 73 A HN 0.435 nan 8.150 nan 0.000 0.938 74 I N 1.139 121.409 120.570 -0.501 0.000 2.743 74 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 74 I C -2.534 173.431 176.117 -0.254 0.000 1.343 74 I CA -1.152 59.946 61.300 -0.336 0.000 1.038 74 I CB 1.704 39.494 38.000 -0.349 0.000 1.311 74 I HN 0.602 nan 8.210 nan 0.000 0.426 75 P HA 0.178 nan 4.420 nan 0.000 0.271 75 P C 0.509 177.706 177.300 -0.173 0.000 1.233 75 P CA -0.381 62.628 63.100 -0.151 0.000 0.789 75 P CB 1.329 32.962 31.700 -0.112 0.000 0.951 76 K N -0.125 120.182 120.400 -0.155 0.000 2.152 76 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 76 K C 0.381 176.871 176.600 -0.183 0.000 1.048 76 K CA 1.348 57.528 56.287 -0.178 0.000 0.933 76 K CB 0.063 32.484 32.500 -0.132 0.000 0.721 76 K HN 0.487 nan 8.250 nan 0.000 0.447 77 D N -0.329 119.993 120.400 -0.131 0.000 2.560 77 D HA 0.037 4.677 4.640 -0.000 0.000 0.277 77 D C -0.220 176.025 176.300 -0.091 0.000 1.194 77 D CA -0.465 53.474 54.000 -0.101 0.000 1.092 77 D CB -0.087 40.674 40.800 -0.064 0.000 1.169 77 D HN -0.002 nan 8.370 nan 0.000 0.607 78 Q N -0.957 118.811 119.800 -0.052 0.000 2.439 78 Q HA -0.239 4.101 4.340 -0.000 0.000 0.325 78 Q C -0.824 175.160 176.000 -0.026 0.000 1.372 78 Q CA 0.748 56.531 55.803 -0.034 0.000 0.909 78 Q CB -1.106 27.606 28.738 -0.042 0.000 1.167 78 Q HN 0.182 nan 8.270 nan 0.000 0.418 79 R N -0.937 119.562 120.500 -0.001 0.000 2.439 79 R HA 0.600 4.940 4.340 -0.000 0.000 0.310 79 R C 0.431 176.828 176.300 0.161 0.000 0.955 79 R CA 0.434 56.567 56.100 0.056 0.000 0.853 79 R CB 1.273 31.550 30.300 -0.039 0.000 1.171 79 R HN 0.239 nan 8.270 nan 0.000 0.449 80 A N 1.714 124.633 122.820 0.165 0.000 1.941 80 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 80 A C 0.259 177.951 177.584 0.180 0.000 1.368 80 A CA 0.732 52.855 52.037 0.144 0.000 0.651 80 A CB -0.510 18.542 19.000 0.087 0.000 1.064 80 A HN 0.789 nan 8.150 nan 0.000 0.492 81 T N 1.607 116.267 114.554 0.177 0.000 2.138 81 T HA -0.102 4.248 4.350 -0.000 0.000 0.288 81 T C 0.217 174.941 174.700 0.040 0.000 1.065 81 T CA 0.540 62.730 62.100 0.150 0.000 2.653 81 T CB -1.904 67.135 68.868 0.284 0.000 0.963 81 T HN 0.743 nan 8.240 nan 0.000 0.355 82 T N 7.015 121.550 114.554 -0.031 0.000 2.240 82 T HA 0.009 4.359 4.350 -0.000 0.000 0.188 82 T C -0.449 174.097 174.700 -0.256 0.000 1.092 82 T CA 0.003 62.046 62.100 -0.094 0.000 1.595 82 T CB -0.020 68.795 68.868 -0.087 0.000 1.014 82 T HN 0.616 nan 8.240 nan 0.000 0.439 83 P HA -0.071 nan 4.420 nan 0.000 0.230 83 P C 0.487 177.596 177.300 -0.318 0.000 1.158 83 P CA 0.639 63.412 63.100 -0.545 0.000 0.769 83 P CB 0.134 31.822 31.700 -0.019 0.000 0.807 84 Y N -0.090 120.027 120.300 -0.307 0.000 2.223 84 Y HA 0.170 4.720 4.550 -0.001 0.000 0.352 84 Y C 1.599 177.360 175.900 -0.232 0.000 1.293 84 Y CA -0.332 57.644 58.100 -0.206 0.000 1.601 84 Y CB -0.177 38.204 38.460 -0.131 0.000 1.407 84 Y HN -0.185 nan 8.280 nan 0.000 0.639 85 M N 1.248 120.833 119.600 -0.025 0.000 2.180 85 M HA 0.243 4.722 4.480 -0.000 0.000 0.350 85 M C -0.506 175.783 176.300 -0.018 0.000 1.125 85 M CA -0.619 54.648 55.300 -0.055 0.000 1.031 85 M CB 0.748 33.311 32.600 -0.062 0.000 1.623 85 M HN 0.776 nan 8.290 nan 0.000 0.451 86 T N 1.726 116.266 114.554 -0.023 0.000 2.869 86 T HA 0.266 4.616 4.350 -0.000 0.000 0.295 86 T C 1.101 175.753 174.700 -0.080 0.000 0.987 86 T CA -0.725 61.360 62.100 -0.026 0.000 1.109 86 T CB 0.934 69.839 68.868 0.061 0.000 0.932 86 T HN 0.860 nan 8.240 nan 0.000 0.518 87 K N 2.387 122.660 120.400 -0.213 0.000 2.032 87 K HA -0.316 4.003 4.320 -0.000 0.000 0.218 87 K C 1.548 178.028 176.600 -0.201 0.000 1.054 87 K CA 2.129 58.252 56.287 -0.274 0.000 0.941 87 K CB -1.320 30.916 32.500 -0.440 0.000 0.720 87 K HN 0.791 nan 8.250 nan 0.000 0.449 88 Y N 1.976 122.276 120.300 -0.000 0.000 2.139 88 Y HA -0.247 4.303 4.550 -0.001 0.000 0.282 88 Y C 2.592 178.494 175.900 0.003 0.000 1.179 88 Y CA 1.691 59.791 58.100 0.001 0.000 1.161 88 Y CB -0.455 38.005 38.460 0.001 0.000 0.970 88 Y HN 0.283 nan 8.280 nan 0.000 0.511 89 E N 0.110 120.389 120.200 0.131 0.000 2.001 89 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 89 E C 2.383 179.010 176.600 0.045 0.000 1.002 89 E CA 1.135 57.582 56.400 0.078 0.000 0.819 89 E CB -0.276 29.453 29.700 0.047 0.000 0.769 89 E HN 0.282 nan 8.360 nan 0.000 0.454 90 R N 1.075 121.582 120.500 0.013 0.000 2.094 90 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 90 R C 2.264 178.566 176.300 0.004 0.000 1.137 90 R CA 1.740 57.840 56.100 -0.001 0.000 0.943 90 R CB -0.538 29.747 30.300 -0.024 0.000 0.850 90 R HN 0.197 nan 8.270 nan 0.000 0.433 91 A N 1.495 124.315 122.820 -0.001 0.000 1.903 91 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 91 A C 2.342 179.941 177.584 0.025 0.000 1.191 91 A CA 2.026 54.069 52.037 0.009 0.000 0.638 91 A CB -0.727 18.282 19.000 0.016 0.000 0.823 91 A HN 0.569 nan 8.150 nan 0.000 0.451 92 R N -0.773 119.753 120.500 0.042 0.000 2.073 92 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 92 R C 1.933 178.251 176.300 0.030 0.000 1.120 92 R CA 1.376 57.500 56.100 0.039 0.000 0.967 92 R CB -0.325 30.006 30.300 0.051 0.000 0.862 92 R HN 0.406 nan 8.270 nan 0.000 0.436 93 I N 1.730 122.320 120.570 0.032 0.000 2.068 93 I HA -0.347 3.822 4.170 -0.000 0.000 0.238 93 I C 2.394 178.523 176.117 0.020 0.000 1.046 93 I CA 1.515 62.833 61.300 0.030 0.000 1.306 93 I CB -1.410 36.609 38.000 0.032 0.000 1.023 93 I HN 0.281 nan 8.210 nan 0.000 0.399 94 L N 0.518 121.749 121.223 0.014 0.000 1.963 94 L HA -0.233 4.106 4.340 -0.000 0.000 0.220 94 L C 2.773 179.646 176.870 0.005 0.000 1.076 94 L CA 2.142 56.986 54.840 0.007 0.000 0.772 94 L CB -1.614 40.447 42.059 0.004 0.000 0.892 94 L HN 0.371 nan 8.230 nan 0.000 0.435 95 G N -0.910 107.894 108.800 0.007 0.000 2.599 95 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 95 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 95 G C 1.524 176.426 174.900 0.003 0.000 1.193 95 G CA 1.768 46.871 45.100 0.006 0.000 0.778 95 G HN 0.384 nan 8.290 nan 0.000 0.589 96 T N 0.106 114.664 114.554 0.007 0.000 2.720 96 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 96 T C 2.417 177.115 174.700 -0.004 0.000 1.037 96 T CA 1.244 63.346 62.100 0.005 0.000 1.144 96 T CB -0.121 68.755 68.868 0.013 0.000 0.864 96 T HN 0.101 nan 8.240 nan 0.000 0.444 97 R N 0.794 121.291 120.500 -0.005 0.000 2.075 97 R HA 0.181 4.521 4.340 -0.000 0.000 0.226 97 R C 2.636 178.919 176.300 -0.028 0.000 1.114 97 R CA 1.181 57.268 56.100 -0.021 0.000 0.972 97 R CB -0.746 29.544 30.300 -0.018 0.000 0.869 97 R HN 0.400 nan 8.270 nan 0.000 0.437 98 A N 1.955 124.764 122.820 -0.017 0.000 2.131 98 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 98 A C 2.044 179.617 177.584 -0.019 0.000 1.158 98 A CA 0.819 52.846 52.037 -0.018 0.000 0.665 98 A CB -0.475 18.519 19.000 -0.010 0.000 0.795 98 A HN 0.269 nan 8.150 nan 0.000 0.460 99 L N -0.383 120.830 121.223 -0.017 0.000 1.938 99 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 99 L C 2.250 179.103 176.870 -0.028 0.000 1.085 99 L CA 2.414 57.243 54.840 -0.018 0.000 0.760 99 L CB -1.624 40.426 42.059 -0.014 0.000 0.888 99 L HN 0.523 nan 8.230 nan 0.000 0.433 100 Q N -0.123 119.657 119.800 -0.034 0.000 2.146 100 Q HA -0.320 4.019 4.340 -0.000 0.000 0.217 100 Q C 2.077 178.040 176.000 -0.061 0.000 1.023 100 Q CA 2.954 58.727 55.803 -0.050 0.000 0.903 100 Q CB -0.469 28.230 28.738 -0.065 0.000 0.990 100 Q HN 0.619 nan 8.270 nan 0.000 0.413 101 I N 0.536 121.068 120.570 -0.063 0.000 2.076 101 I HA -0.304 3.865 4.170 -0.000 0.000 0.237 101 I C 2.426 178.516 176.117 -0.045 0.000 1.059 101 I CA 1.588 62.850 61.300 -0.064 0.000 1.317 101 I CB -0.554 37.412 38.000 -0.056 0.000 1.037 101 I HN 0.213 nan 8.210 nan 0.000 0.398 102 S N 0.033 115.713 115.700 -0.033 0.000 2.571 102 S HA -0.112 4.358 4.470 -0.000 0.000 0.245 102 S C 1.537 176.123 174.600 -0.023 0.000 0.976 102 S CA 0.917 59.103 58.200 -0.025 0.000 0.954 102 S CB -0.521 62.668 63.200 -0.018 0.000 0.756 102 S HN 0.432 nan 8.310 nan 0.000 0.535 103 M N 2.417 122.000 119.600 -0.028 0.000 2.560 103 M HA 0.173 4.652 4.480 -0.000 0.000 0.297 103 M C -0.068 176.215 176.300 -0.028 0.000 1.201 103 M CA -0.180 55.105 55.300 -0.025 0.000 0.973 103 M CB -0.088 32.498 32.600 -0.024 0.000 1.401 103 M HN 0.541 nan 8.290 nan 0.000 0.497 104 N N 0.109 118.790 118.700 -0.032 0.000 2.705 104 N HA -0.172 4.568 4.740 -0.000 0.000 0.255 104 N C -0.520 174.965 175.510 -0.041 0.000 1.008 104 N CA 0.623 53.653 53.050 -0.033 0.000 0.742 104 N CB -1.568 36.906 38.487 -0.022 0.000 0.906 104 N HN 0.369 nan 8.380 nan 0.000 0.541 105 A N 0.241 123.024 122.820 -0.061 0.000 2.274 105 A HA 0.812 5.131 4.320 -0.000 0.000 0.297 105 A C -1.854 175.662 177.584 -0.113 0.000 1.191 105 A CA -1.079 50.909 52.037 -0.080 0.000 0.889 105 A CB -0.019 18.922 19.000 -0.098 0.000 1.294 105 A HN 0.375 nan 8.150 nan 0.000 0.506 106 P HA 0.440 nan 4.420 nan 0.000 0.275 106 P C -1.035 176.068 177.300 -0.330 0.000 1.228 106 P CA -0.262 62.733 63.100 -0.175 0.000 0.786 106 P CB 0.783 32.409 31.700 -0.124 0.000 0.927 107 V N 2.575 122.384 119.914 -0.175 0.000 2.532 107 V HA 0.298 4.417 4.120 -0.000 0.000 0.295 107 V C 0.570 176.697 176.094 0.054 0.000 1.041 107 V CA -0.144 62.072 62.300 -0.140 0.000 0.926 107 V CB 1.024 32.828 31.823 -0.031 0.000 0.992 107 V HN 0.556 nan 8.190 nan 0.000 0.457 108 F N 1.827 121.780 119.950 0.005 0.000 2.654 108 F HA 0.370 4.897 4.527 -0.000 0.000 0.303 108 F C 0.282 176.085 175.800 0.004 0.000 1.099 108 F CA -0.238 57.765 58.000 0.005 0.000 1.270 108 F CB 1.108 40.112 39.000 0.007 0.000 1.024 108 F HN 0.306 nan 8.300 nan 0.000 0.548 109 V N -1.278 118.741 119.914 0.174 0.000 3.156 109 V HA 0.286 4.405 4.120 -0.000 0.000 0.311 109 V C -0.965 175.171 176.094 0.069 0.000 1.208 109 V CA -1.068 61.291 62.300 0.099 0.000 1.063 109 V CB 2.106 33.972 31.823 0.071 0.000 1.098 109 V HN -0.217 nan 8.190 nan 0.000 0.452 110 D N 3.210 123.638 120.400 0.046 0.000 2.347 110 D HA 0.310 4.950 4.640 -0.000 0.000 0.235 110 D C -0.037 176.278 176.300 0.025 0.000 1.149 110 D CA -0.347 53.673 54.000 0.033 0.000 0.850 110 D CB 1.058 41.873 40.800 0.025 0.000 1.061 110 D HN 0.376 nan 8.370 nan 0.000 0.487 111 L N 0.713 121.949 121.223 0.022 0.000 2.505 111 L HA 0.173 4.513 4.340 -0.000 0.000 0.279 111 L C 1.069 177.945 176.870 0.011 0.000 1.211 111 L CA 0.347 55.196 54.840 0.015 0.000 1.059 111 L CB -0.485 41.580 42.059 0.011 0.000 1.340 111 L HN 0.431 nan 8.230 nan 0.000 0.447 112 E N 1.998 122.204 120.200 0.011 0.000 2.472 112 E HA -0.025 4.325 4.350 -0.000 0.000 0.200 112 E C 1.243 177.847 176.600 0.006 0.000 1.046 112 E CA 0.899 57.304 56.400 0.009 0.000 0.871 112 E CB 0.459 30.164 29.700 0.008 0.000 0.806 112 E HN 0.999 nan 8.360 nan 0.000 0.533 113 G N 0.252 109.055 108.800 0.005 0.000 4.378 113 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 113 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 113 G C -0.179 174.723 174.900 0.002 0.000 0.740 113 G CA -0.517 44.585 45.100 0.004 0.000 0.826 113 G HN 0.127 nan 8.290 nan 0.000 0.549 114 E N 0.490 120.692 120.200 0.003 0.000 2.227 114 E HA 0.587 4.937 4.350 -0.000 0.000 0.268 114 E C 0.377 176.977 176.600 -0.000 0.000 0.990 114 E CA -0.102 56.298 56.400 0.001 0.000 0.856 114 E CB 1.535 31.236 29.700 0.001 0.000 1.159 114 E HN 0.168 nan 8.360 nan 0.000 0.401 115 T N -3.005 111.548 114.554 -0.002 0.000 3.186 115 T HA 0.033 4.382 4.350 -0.000 0.000 0.292 115 T C -0.093 174.603 174.700 -0.006 0.000 0.915 115 T CA -0.510 61.587 62.100 -0.004 0.000 0.902 115 T CB 0.014 68.880 68.868 -0.003 0.000 1.192 115 T HN 0.316 nan 8.240 nan 0.000 0.563 116 D N 3.911 124.308 120.400 -0.005 0.000 2.417 116 D HA 0.206 4.845 4.640 -0.000 0.000 0.250 116 D C -0.936 175.359 176.300 -0.008 0.000 1.166 116 D CA -1.800 52.197 54.000 -0.006 0.000 0.881 116 D CB 1.510 42.307 40.800 -0.005 0.000 1.164 116 D HN 0.031 nan 8.370 nan 0.000 0.467 117 P HA -0.101 nan 4.420 nan 0.000 0.222 117 P C 1.487 178.779 177.300 -0.013 0.000 1.153 117 P CA 0.500 63.591 63.100 -0.015 0.000 0.798 117 P CB 0.134 31.824 31.700 -0.017 0.000 0.796 118 L N -0.809 120.408 121.223 -0.010 0.000 2.240 118 L HA 0.188 4.527 4.340 -0.000 0.000 0.211 118 L C 2.453 179.319 176.870 -0.005 0.000 1.106 118 L CA 1.552 56.387 54.840 -0.007 0.000 0.793 118 L CB -0.855 41.201 42.059 -0.005 0.000 0.927 118 L HN -0.317 nan 8.230 nan 0.000 0.446 119 R N -0.557 119.941 120.500 -0.005 0.000 2.189 119 R HA 0.069 4.408 4.340 -0.000 0.000 0.218 119 R C 1.893 178.192 176.300 -0.002 0.000 1.074 119 R CA 1.045 57.143 56.100 -0.003 0.000 0.991 119 R CB -0.385 29.914 30.300 -0.003 0.000 0.883 119 R HN 0.393 nan 8.270 nan 0.000 0.457 120 I N -0.281 120.286 120.570 -0.004 0.000 2.353 120 I HA -0.049 4.120 4.170 -0.000 0.000 0.248 120 I C 1.886 178.002 176.117 -0.001 0.000 1.119 120 I CA 1.170 62.468 61.300 -0.003 0.000 1.417 120 I CB -0.430 37.564 38.000 -0.010 0.000 1.078 120 I HN 0.147 nan 8.210 nan 0.000 0.421 121 A N -0.771 122.046 122.820 -0.005 0.000 2.016 121 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 121 A C 2.320 179.907 177.584 0.005 0.000 1.162 121 A CA 1.051 53.088 52.037 -0.002 0.000 0.662 121 A CB -0.513 18.483 19.000 -0.006 0.000 0.812 121 A HN 0.334 nan 8.150 nan 0.000 0.450 122 M N -0.603 118.998 119.600 0.003 0.000 2.117 122 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 122 M C 2.214 178.518 176.300 0.006 0.000 1.065 122 M CA 2.060 57.361 55.300 0.003 0.000 1.114 122 M CB -0.146 32.454 32.600 -0.001 0.000 1.361 122 M HN 0.505 nan 8.290 nan 0.000 0.408 123 K N 0.414 120.819 120.400 0.009 0.000 2.103 123 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 123 K C 1.606 178.220 176.600 0.024 0.000 1.052 123 K CA 1.396 57.691 56.287 0.014 0.000 0.945 123 K CB -0.037 32.471 32.500 0.014 0.000 0.722 123 K HN 0.296 nan 8.250 nan 0.000 0.443 124 E N 0.460 120.678 120.200 0.030 0.000 2.160 124 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 124 E C 1.969 178.597 176.600 0.047 0.000 0.991 124 E CA 1.160 57.591 56.400 0.051 0.000 0.810 124 E CB -0.052 29.679 29.700 0.051 0.000 0.742 124 E HN 0.289 nan 8.360 nan 0.000 0.466 125 L N 0.551 121.792 121.223 0.030 0.000 2.023 125 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 125 L C 2.270 179.149 176.870 0.014 0.000 1.073 125 L CA 1.734 56.587 54.840 0.022 0.000 0.745 125 L CB -0.422 41.644 42.059 0.012 0.000 0.900 125 L HN 0.019 nan 8.230 nan 0.000 0.435 126 A N -0.774 122.052 122.820 0.010 0.000 2.042 126 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 126 A C 1.785 179.373 177.584 0.007 0.000 1.167 126 A CA 2.209 54.249 52.037 0.005 0.000 0.649 126 A CB -0.610 18.393 19.000 0.005 0.000 0.809 126 A HN 0.682 nan 8.150 nan 0.000 0.457 127 E N -1.218 118.992 120.200 0.017 0.000 2.685 127 E HA 0.170 4.520 4.350 -0.000 0.000 0.208 127 E C -0.185 176.429 176.600 0.023 0.000 0.996 127 E CA -0.419 55.992 56.400 0.018 0.000 1.054 127 E CB 0.395 30.109 29.700 0.023 0.000 1.075 127 E HN 0.269 nan 8.360 nan 0.000 0.460 128 K N 0.686 121.100 120.400 0.023 0.000 3.020 128 K HA -0.234 4.086 4.320 -0.000 0.000 0.266 128 K C -0.363 176.262 176.600 0.042 0.000 1.067 128 K CA 0.920 57.223 56.287 0.027 0.000 0.780 128 K CB -1.055 31.454 32.500 0.016 0.000 1.220 128 K HN 0.210 nan 8.250 nan 0.000 0.483 129 K N 0.626 121.063 120.400 0.062 0.000 3.045 129 K HA 0.341 4.661 4.320 -0.000 0.000 0.214 129 K C -0.168 176.533 176.600 0.167 0.000 1.213 129 K CA -0.129 56.216 56.287 0.096 0.000 1.111 129 K CB 0.360 32.917 32.500 0.094 0.000 1.454 129 K HN 0.107 nan 8.250 nan 0.000 0.498 130 I N 1.952 122.598 120.570 0.127 0.000 2.410 130 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 130 I C -2.184 174.008 176.117 0.125 0.000 1.009 130 I CA -2.310 59.069 61.300 0.132 0.000 1.111 130 I CB 1.830 39.878 38.000 0.081 0.000 1.262 130 I HN 0.017 nan 8.210 nan 0.000 0.443 131 P HA 0.330 nan 4.420 nan 0.000 0.212 131 P C -0.823 176.539 177.300 0.104 0.000 1.816 131 P CA 0.079 63.260 63.100 0.134 0.000 0.944 131 P CB -0.172 31.643 31.700 0.192 0.000 1.896 132 L N -0.704 120.574 121.223 0.092 0.000 2.279 132 L HA 0.739 5.079 4.340 -0.000 0.000 0.262 132 L C -0.152 176.777 176.870 0.098 0.000 1.019 132 L CA -1.354 53.537 54.840 0.085 0.000 0.823 132 L CB 2.342 44.446 42.059 0.074 0.000 1.358 132 L HN -0.286 nan 8.230 nan 0.000 0.432 133 V N 2.751 122.729 119.914 0.106 0.000 2.501 133 V HA 0.349 4.469 4.120 -0.000 0.000 0.277 133 V C -0.227 175.963 176.094 0.161 0.000 1.004 133 V CA -0.460 61.920 62.300 0.134 0.000 0.862 133 V CB 1.244 33.135 31.823 0.113 0.000 1.035 133 V HN 0.440 nan 8.190 nan 0.000 0.448 134 I N 5.379 126.063 120.570 0.190 0.000 2.845 134 I HA 0.086 4.256 4.170 -0.000 0.000 0.296 134 I C 0.725 177.004 176.117 0.270 0.000 1.216 134 I CA 0.804 62.230 61.300 0.210 0.000 1.438 134 I CB 0.334 38.455 38.000 0.202 0.000 1.342 134 I HN 0.718 nan 8.210 nan 0.000 0.577 135 R N 6.776 127.438 120.500 0.269 0.000 2.363 135 R HA 0.357 4.697 4.340 -0.000 0.000 0.297 135 R C -0.682 175.872 176.300 0.423 0.000 1.208 135 R CA -0.636 55.666 56.100 0.337 0.000 1.121 135 R CB 0.474 30.964 30.300 0.316 0.000 1.124 135 R HN 0.498 nan 8.270 nan 0.000 0.561 136 R N 3.067 123.798 120.500 0.386 0.000 2.267 136 R HA 0.140 4.480 4.340 -0.000 0.000 0.319 136 R C -0.941 175.578 176.300 0.366 0.000 1.067 136 R CA -0.229 56.088 56.100 0.361 0.000 0.936 136 R CB 0.606 31.087 30.300 0.302 0.000 1.006 136 R HN 0.401 nan 8.270 nan 0.000 0.452 137 Y N 3.497 123.889 120.300 0.152 0.000 2.383 137 Y HA 0.201 4.751 4.550 -0.000 0.000 0.344 137 Y C 0.367 176.338 175.900 0.120 0.000 0.986 137 Y CA -0.441 57.745 58.100 0.144 0.000 1.175 137 Y CB 0.680 39.183 38.460 0.072 0.000 1.152 137 Y HN 0.351 nan 8.280 nan 0.000 0.511 138 L N 6.365 127.701 121.223 0.187 0.000 2.399 138 L HA 0.322 4.662 4.340 -0.000 0.000 0.266 138 L C -1.064 175.883 176.870 0.128 0.000 1.114 138 L CA -1.747 53.174 54.840 0.134 0.000 0.804 138 L CB 0.943 43.057 42.059 0.090 0.000 1.146 138 L HN 0.428 nan 8.230 nan 0.000 0.451 139 P HA -0.220 nan 4.420 nan 0.000 0.215 139 P C 0.772 178.119 177.300 0.079 0.000 1.157 139 P CA 1.540 64.690 63.100 0.084 0.000 0.874 139 P CB -0.060 31.675 31.700 0.058 0.000 0.790 140 D N -0.710 119.730 120.400 0.066 0.000 2.221 140 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 140 D C 1.633 177.976 176.300 0.073 0.000 0.982 140 D CA 1.988 56.023 54.000 0.057 0.000 0.857 140 D CB -0.954 39.870 40.800 0.041 0.000 0.934 140 D HN 0.382 nan 8.370 nan 0.000 0.475 141 G N -0.724 108.135 108.800 0.097 0.000 2.380 141 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 141 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 141 G C 0.378 175.358 174.900 0.133 0.000 1.001 141 G CA 0.288 45.459 45.100 0.118 0.000 0.668 141 G HN 0.818 nan 8.290 nan 0.000 0.483 142 S N 0.355 116.123 115.700 0.113 0.000 2.589 142 S HA 0.745 5.215 4.470 -0.000 0.000 0.265 142 S C -0.149 174.517 174.600 0.110 0.000 1.342 142 S CA 0.503 58.764 58.200 0.101 0.000 1.005 142 S CB 0.974 64.159 63.200 -0.025 0.000 0.909 142 S HN 1.732 nan 8.310 nan 0.000 0.555 143 F N -2.517 117.312 119.950 -0.201 0.000 2.665 143 F HA 0.719 5.246 4.527 -0.000 0.000 0.308 143 F C -0.950 174.775 175.800 -0.126 0.000 1.112 143 F CA -1.101 56.747 58.000 -0.252 0.000 0.972 143 F CB 1.038 39.668 39.000 -0.616 0.000 1.295 143 F HN 0.569 nan 8.300 nan 0.000 0.440 144 E N 0.856 121.089 120.200 0.055 0.000 2.249 144 E HA 0.490 4.840 4.350 -0.000 0.000 0.263 144 E C -1.638 175.042 176.600 0.132 0.000 0.950 144 E CA -1.164 55.243 56.400 0.011 0.000 0.827 144 E CB 2.052 31.827 29.700 0.124 0.000 1.220 144 E HN 0.537 nan 8.360 nan 0.000 0.411 145 D N 0.358 120.726 120.400 -0.054 0.000 2.646 145 D HA 0.409 5.048 4.640 -0.000 0.000 0.245 145 D C -1.479 174.716 176.300 -0.175 0.000 1.099 145 D CA -0.330 53.682 54.000 0.020 0.000 0.849 145 D CB 0.872 41.669 40.800 -0.006 0.000 1.448 145 D HN 0.239 nan 8.370 nan 0.000 0.489 146 W N 1.591 122.928 121.300 0.062 0.000 2.802 146 W HA 0.302 4.961 4.660 -0.001 0.000 0.331 146 W C 0.099 176.646 176.519 0.046 0.000 1.021 146 W CA -0.957 56.417 57.345 0.047 0.000 1.259 146 W CB 0.928 30.418 29.460 0.049 0.000 1.323 146 W HN 0.252 nan 8.180 nan 0.000 0.432 147 S N -0.049 115.773 115.700 0.204 0.000 2.569 147 S HA 0.120 4.590 4.470 -0.000 0.000 0.274 147 S C 0.236 174.934 174.600 0.163 0.000 1.353 147 S CA -0.591 57.697 58.200 0.147 0.000 1.023 147 S CB 0.971 64.227 63.200 0.093 0.000 0.876 147 S HN 0.380 nan 8.310 nan 0.000 0.540 148 V N 2.162 122.147 119.914 0.119 0.000 3.273 148 V HA 0.129 4.249 4.120 -0.000 0.000 0.379 148 V C 1.011 177.149 176.094 0.074 0.000 1.256 148 V CA 0.527 62.884 62.300 0.094 0.000 1.455 148 V CB -2.088 29.781 31.823 0.077 0.000 1.247 148 V HN 0.938 nan 8.190 nan 0.000 0.469 149 E N -0.468 119.784 120.200 0.086 0.000 2.475 149 E HA 0.057 4.407 4.350 -0.000 0.000 0.205 149 E C 1.537 178.184 176.600 0.078 0.000 0.822 149 E CA -0.016 56.422 56.400 0.064 0.000 1.240 149 E CB 0.261 29.992 29.700 0.052 0.000 1.222 149 E HN 0.559 nan 8.360 nan 0.000 0.581 150 E N 0.965 121.247 120.200 0.137 0.000 2.268 150 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 150 E C 0.064 176.791 176.600 0.211 0.000 0.995 150 E CA 0.465 56.990 56.400 0.207 0.000 0.836 150 E CB 0.124 30.018 29.700 0.325 0.000 0.763 150 E HN 0.126 nan 8.360 nan 0.000 0.491 151 L N 2.044 123.341 121.223 0.123 0.000 2.281 151 L HA 0.208 4.548 4.340 -0.000 0.000 0.285 151 L C 0.253 177.054 176.870 -0.116 0.000 1.074 151 L CA -0.278 54.544 54.840 -0.029 0.000 0.817 151 L CB 0.970 42.995 42.059 -0.056 0.000 1.168 151 L HN -0.032 nan 8.230 nan 0.000 0.434 152 I N 3.781 124.203 120.570 -0.248 0.000 2.710 152 I HA -0.001 4.169 4.170 -0.000 0.000 0.286 152 I C -0.094 175.817 176.117 -0.344 0.000 1.181 152 I CA 0.095 61.153 61.300 -0.403 0.000 1.430 152 I CB 0.751 38.220 38.000 -0.885 0.000 1.367 152 I HN 0.264 nan 8.210 nan 0.000 0.577 153 V N 5.941 125.713 119.914 -0.238 0.000 2.276 153 V HA 0.106 4.226 4.120 -0.000 0.000 0.268 153 V C 0.318 176.343 176.094 -0.116 0.000 1.032 153 V CA -0.446 61.768 62.300 -0.143 0.000 0.810 153 V CB 0.874 32.648 31.823 -0.080 0.000 1.060 153 V HN 0.723 nan 8.190 nan 0.000 0.446 154 D N 3.207 123.551 120.400 -0.094 0.000 2.125 154 D HA 0.193 4.833 4.640 -0.000 0.000 0.266 154 D C 1.091 177.396 176.300 0.008 0.000 1.124 154 D CA 0.537 54.529 54.000 -0.012 0.000 0.913 154 D CB -0.014 40.861 40.800 0.126 0.000 0.964 154 D HN 0.328 nan 8.370 nan 0.000 0.370 155 L N 0.000 121.244 121.223 0.034 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.845 54.840 0.008 0.000 0.813 155 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502