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 2fcw_1_B DATA FIRST_RESID 86 DATA SEQUENCE KTcSQAEFRc HDGKcISRQF VcDSDRDcLD GSDEAScPVL TcGPASFQcN DATA SEQUENCE SSTcIPQLWA cDNDPDcEDG SDEWPQRc 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 86 K HA 0.000 nan 4.320 nan 0.000 0.000 86 K C 0.000 176.595 176.600 -0.008 0.000 0.000 86 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 86 K CB 0.000 32.501 32.500 0.001 0.000 0.000 87 T N 1.526 116.075 114.554 -0.009 0.000 2.851 87 T HA 0.215 4.566 4.350 0.000 0.000 0.298 87 T C 0.046 174.738 174.700 -0.014 0.000 0.977 87 T CA -0.246 61.846 62.100 -0.014 0.000 1.126 87 T CB -0.049 68.811 68.868 -0.013 0.000 0.916 87 T HN 0.508 nan 8.240 nan 0.000 0.529 88 c N 3.979 122.566 118.600 -0.022 0.000 2.601 88 c HA 0.472 5.042 4.570 0.000 0.000 0.409 88 c C 1.526 175.609 174.090 -0.012 0.000 1.293 88 c CA -0.914 55.404 56.329 -0.018 0.000 2.101 88 c CB -0.352 42.138 42.510 -0.034 0.000 2.639 88 c HN 1.033 nan 8.230 nan 0.000 0.592 89 S N 2.033 117.731 115.700 -0.004 0.000 2.655 89 S HA 0.124 4.594 4.470 0.000 0.000 0.265 89 S C 0.870 175.470 174.600 0.000 0.000 1.240 89 S CA -0.271 57.927 58.200 -0.003 0.000 0.986 89 S CB 0.543 63.741 63.200 -0.003 0.000 0.985 89 S HN 0.861 nan 8.310 nan 0.000 0.562 90 Q N 0.111 119.911 119.800 -0.000 0.000 2.364 90 Q HA -0.064 4.276 4.340 0.000 0.000 0.209 90 Q C 1.466 177.469 176.000 0.005 0.000 0.977 90 Q CA 1.285 57.090 55.803 0.004 0.000 0.885 90 Q CB -0.516 28.223 28.738 0.001 0.000 0.941 90 Q HN 0.891 nan 8.270 nan 0.000 0.464 91 A N -0.117 122.701 122.820 -0.003 0.000 2.345 91 A HA 0.185 4.505 4.320 0.000 0.000 0.225 91 A C -0.242 177.333 177.584 -0.015 0.000 1.243 91 A CA -0.227 51.801 52.037 -0.015 0.000 0.875 91 A CB 0.287 19.269 19.000 -0.031 0.000 0.929 91 A HN 0.347 nan 8.150 nan 0.000 0.502 92 E N -1.284 118.925 120.200 0.015 0.000 2.244 92 E HA 0.511 4.862 4.350 0.000 0.000 0.266 92 E C -1.516 175.151 176.600 0.113 0.000 0.914 92 E CA -0.856 55.571 56.400 0.045 0.000 0.794 92 E CB 1.949 31.665 29.700 0.028 0.000 1.210 92 E HN 0.290 nan 8.360 nan 0.000 0.414 93 F N 1.958 121.905 119.950 -0.005 0.000 2.408 93 F HA 0.306 4.833 4.527 0.001 0.000 0.344 93 F C -0.018 175.803 175.800 0.035 0.000 1.112 93 F CA -0.736 57.275 58.000 0.018 0.000 1.096 93 F CB 0.833 39.846 39.000 0.022 0.000 1.129 93 F HN 0.231 nan 8.300 nan 0.000 0.486 94 R N 7.060 127.181 120.500 -0.633 0.000 2.220 94 R HA 0.344 4.685 4.340 0.000 0.000 0.340 94 R C -0.725 175.060 176.300 -0.858 0.000 1.076 94 R CA -0.529 55.263 56.100 -0.512 0.000 0.920 94 R CB -0.365 29.754 30.300 -0.301 0.000 1.062 94 R HN 0.866 nan 8.270 nan 0.000 0.469 95 c N 3.166 121.515 118.600 -0.420 0.000 2.692 95 c HA -0.034 4.536 4.570 0.000 0.000 0.409 95 c C 1.879 175.946 174.090 -0.038 0.000 1.284 95 c CA -0.132 56.109 56.329 -0.148 0.000 1.909 95 c CB -0.233 42.300 42.510 0.038 0.000 2.713 95 c HN 0.889 nan 8.230 nan 0.000 0.649 96 H N 0.532 119.561 119.070 -0.069 0.000 2.489 96 H HA -0.124 4.433 4.556 0.000 0.000 0.293 96 H C 1.460 176.763 175.328 -0.042 0.000 1.066 96 H CA 1.361 57.374 56.048 -0.058 0.000 1.305 96 H CB 0.089 29.852 29.762 0.002 0.000 1.386 96 H HN 0.802 nan 8.280 nan 0.000 0.551 97 D N -0.950 119.507 120.400 0.094 0.000 2.349 97 D HA 0.030 4.670 4.640 0.000 0.000 0.224 97 D C 1.727 178.037 176.300 0.017 0.000 1.029 97 D CA 0.779 54.808 54.000 0.047 0.000 0.879 97 D CB 0.133 40.958 40.800 0.042 0.000 0.906 97 D HN 0.413 nan 8.370 nan 0.000 0.528 98 G N -0.002 108.797 108.800 -0.002 0.000 2.232 98 G HA2 -0.296 3.665 3.960 0.000 0.000 0.226 98 G HA3 -0.296 3.665 3.960 0.000 0.000 0.226 98 G C 0.248 175.135 174.900 -0.021 0.000 0.996 98 G CA 0.022 45.108 45.100 -0.023 0.000 0.626 98 G HN 0.590 nan 8.290 nan 0.000 0.509 99 K N 0.717 121.115 120.400 -0.003 0.000 2.382 99 K HA 0.455 4.775 4.320 0.000 0.000 0.275 99 K C 0.262 176.867 176.600 0.009 0.000 1.009 99 K CA 0.003 56.297 56.287 0.012 0.000 0.970 99 K CB 0.162 32.681 32.500 0.032 0.000 0.934 99 K HN 0.268 nan 8.250 nan 0.000 0.479 100 c N 5.692 124.305 118.600 0.022 0.000 2.350 100 c HA 0.595 5.166 4.570 0.000 0.000 0.348 100 c C 0.310 174.456 174.090 0.093 0.000 1.260 100 c CA -0.889 55.460 56.329 0.035 0.000 1.966 100 c CB -0.812 41.710 42.510 0.020 0.000 2.380 100 c HN 0.833 nan 8.230 nan 0.000 0.535 101 I N -0.343 120.316 120.570 0.148 0.000 3.145 101 I HA 0.664 4.834 4.170 0.000 0.000 0.313 101 I C -0.046 176.146 176.117 0.125 0.000 1.122 101 I CA -0.313 61.105 61.300 0.196 0.000 0.987 101 I CB 1.678 39.857 38.000 0.298 0.000 1.236 101 I HN 0.510 nan 8.210 nan 0.000 0.453 102 S N 1.589 117.298 115.700 0.015 0.000 2.560 102 S HA 0.136 4.606 4.470 0.000 0.000 0.284 102 S C 1.404 175.880 174.600 -0.206 0.000 1.327 102 S CA -0.022 58.021 58.200 -0.262 0.000 1.055 102 S CB 0.623 63.339 63.200 -0.806 0.000 0.868 102 S HN 0.871 nan 8.310 nan 0.000 0.506 103 R N 3.391 123.817 120.500 -0.124 0.000 2.127 103 R HA -0.203 4.137 4.340 0.000 0.000 0.238 103 R C 1.871 178.096 176.300 -0.124 0.000 1.134 103 R CA 1.912 57.980 56.100 -0.053 0.000 0.975 103 R CB -0.726 29.559 30.300 -0.024 0.000 0.865 103 R HN 0.893 nan 8.270 nan 0.000 0.447 104 Q N -0.171 119.483 119.800 -0.244 0.000 2.488 104 Q HA -0.031 4.310 4.340 0.000 0.000 0.211 104 Q C 0.563 176.556 176.000 -0.011 0.000 0.967 104 Q CA 0.667 56.369 55.803 -0.169 0.000 0.926 104 Q CB 0.012 28.628 28.738 -0.202 0.000 0.992 104 Q HN 0.339 nan 8.270 nan 0.000 0.506 105 F N 0.845 120.775 119.950 -0.033 0.000 2.765 105 F HA 0.235 4.762 4.527 0.000 0.000 0.302 105 F C 0.415 176.149 175.800 -0.109 0.000 1.111 105 F CA -1.281 56.692 58.000 -0.046 0.000 1.359 105 F CB 0.069 39.060 39.000 -0.015 0.000 1.097 105 F HN -0.174 nan 8.300 nan 0.000 0.577 106 V N 0.011 119.904 119.914 -0.036 0.000 2.555 106 V HA 0.028 4.148 4.120 0.000 0.000 0.286 106 V C 0.938 176.958 176.094 -0.124 0.000 1.044 106 V CA -0.886 61.279 62.300 -0.225 0.000 1.026 106 V CB 0.454 32.010 31.823 -0.445 0.000 0.981 106 V HN 0.496 nan 8.190 nan 0.000 0.480 107 c N 4.046 122.571 118.600 -0.126 0.000 4.167 107 c HA -0.114 4.456 4.570 0.000 0.000 0.302 107 c C 1.166 175.240 174.090 -0.027 0.000 1.384 107 c CA 0.773 57.058 56.329 -0.073 0.000 2.041 107 c CB -2.077 40.388 42.510 -0.075 0.000 1.303 107 c HN 1.132 nan 8.230 nan 0.000 0.718 108 D N -1.324 119.072 120.400 -0.007 0.000 2.402 108 D HA 0.184 4.824 4.640 0.000 0.000 0.216 108 D C 0.742 177.039 176.300 -0.005 0.000 1.128 108 D CA 0.654 54.663 54.000 0.015 0.000 0.833 108 D CB 0.070 40.904 40.800 0.057 0.000 0.971 108 D HN 0.479 nan 8.370 nan 0.000 0.503 109 S N -0.364 115.326 115.700 -0.016 0.000 3.586 109 S HA -0.171 4.300 4.470 0.000 0.000 0.309 109 S C -0.615 173.968 174.600 -0.028 0.000 1.195 109 S CA 0.930 59.119 58.200 -0.018 0.000 0.895 109 S CB -1.484 61.714 63.200 -0.005 0.000 0.983 109 S HN 0.701 nan 8.310 nan 0.000 0.563 110 D N 0.447 120.822 120.400 -0.041 0.000 2.855 110 D HA 0.277 4.917 4.640 0.000 0.000 0.241 110 D C -0.236 176.031 176.300 -0.054 0.000 1.277 110 D CA -0.546 53.420 54.000 -0.057 0.000 0.918 110 D CB 0.979 41.723 40.800 -0.093 0.000 1.462 110 D HN 0.206 nan 8.370 nan 0.000 0.559 111 R N 3.437 123.912 120.500 -0.041 0.000 2.345 111 R HA 0.133 4.473 4.340 0.000 0.000 0.331 111 R C -0.145 176.141 176.300 -0.023 0.000 1.067 111 R CA 0.148 56.232 56.100 -0.026 0.000 0.962 111 R CB 0.343 30.633 30.300 -0.016 0.000 0.987 111 R HN 0.468 nan 8.270 nan 0.000 0.451 112 D N 2.583 122.981 120.400 -0.003 0.000 2.338 112 D HA 0.010 4.650 4.640 0.000 0.000 0.208 112 D C 0.093 176.427 176.300 0.057 0.000 0.997 112 D CA 0.423 54.434 54.000 0.019 0.000 0.880 112 D CB 0.399 41.235 40.800 0.060 0.000 0.980 112 D HN 0.443 nan 8.370 nan 0.000 0.509 113 c N 1.763 120.403 118.600 0.068 0.000 2.388 113 c HA 0.188 4.759 4.570 0.000 0.000 0.362 113 c C 1.955 176.069 174.090 0.041 0.000 1.266 113 c CA -0.819 55.555 56.329 0.074 0.000 2.028 113 c CB 1.154 43.727 42.510 0.105 0.000 2.440 113 c HN 0.219 nan 8.230 nan 0.000 0.547 114 L N 3.202 124.446 121.223 0.036 0.000 2.043 114 L HA -0.142 4.198 4.340 0.000 0.000 0.212 114 L C 2.109 178.992 176.870 0.022 0.000 1.075 114 L CA 2.399 57.254 54.840 0.024 0.000 0.752 114 L CB -0.561 41.512 42.059 0.024 0.000 0.891 114 L HN 0.857 nan 8.230 nan 0.000 0.432 115 D N -1.394 119.022 120.400 0.026 0.000 2.349 115 D HA 0.087 4.727 4.640 0.000 0.000 0.224 115 D C 1.639 177.945 176.300 0.009 0.000 1.029 115 D CA 0.711 54.725 54.000 0.023 0.000 0.879 115 D CB -0.545 40.277 40.800 0.036 0.000 0.906 115 D HN 0.459 nan 8.370 nan 0.000 0.528 116 G N 0.379 109.183 108.800 0.007 0.000 2.168 116 G HA2 -0.379 3.581 3.960 0.000 0.000 0.263 116 G HA3 -0.379 3.581 3.960 0.000 0.000 0.263 116 G C 1.140 176.022 174.900 -0.029 0.000 0.977 116 G CA 0.990 46.086 45.100 -0.007 0.000 0.659 116 G HN 0.687 nan 8.290 nan 0.000 0.533 117 S N 0.563 116.233 115.700 -0.049 0.000 2.515 117 S HA -0.028 4.442 4.470 0.000 0.000 0.231 117 S C 1.775 176.336 174.600 -0.065 0.000 0.987 117 S CA 1.354 59.456 58.200 -0.163 0.000 0.936 117 S CB -0.114 62.792 63.200 -0.490 0.000 0.766 117 S HN 0.711 nan 8.310 nan 0.000 0.528 118 D N 0.966 121.364 120.400 -0.004 0.000 2.317 118 D HA -0.061 4.580 4.640 0.000 0.000 0.211 118 D C 1.302 177.491 176.300 -0.185 0.000 0.966 118 D CA 0.625 54.504 54.000 -0.202 0.000 0.876 118 D CB -0.105 40.625 40.800 -0.117 0.000 0.927 118 D HN 0.421 nan 8.370 nan 0.000 0.519 119 E N 0.138 120.278 120.200 -0.100 0.000 2.441 119 E HA 0.237 4.587 4.350 0.000 0.000 0.212 119 E C 1.981 178.546 176.600 -0.058 0.000 0.840 119 E CA 0.556 56.911 56.400 -0.075 0.000 1.143 119 E CB 0.091 29.761 29.700 -0.049 0.000 1.153 119 E HN 0.273 nan 8.360 nan 0.000 0.539 120 A N 1.182 123.971 122.820 -0.051 0.000 1.972 120 A HA -0.087 4.233 4.320 0.000 0.000 0.219 120 A C 2.235 179.807 177.584 -0.021 0.000 1.169 120 A CA 1.620 53.640 52.037 -0.029 0.000 0.635 120 A CB -0.288 18.700 19.000 -0.020 0.000 0.810 120 A HN 0.102 nan 8.150 nan 0.000 0.446 121 S N -1.218 114.469 115.700 -0.021 0.000 2.558 121 S HA -0.047 4.424 4.470 0.000 0.000 0.217 121 S C 1.618 176.206 174.600 -0.020 0.000 0.975 121 S CA 0.552 58.750 58.200 -0.004 0.000 0.912 121 S CB -0.567 62.647 63.200 0.024 0.000 0.776 121 S HN 0.721 nan 8.310 nan 0.000 0.526 122 c N 2.409 120.986 118.600 -0.038 0.000 2.432 122 c HA -0.018 4.553 4.570 0.000 0.000 0.277 122 c C -0.151 173.918 174.090 -0.036 0.000 1.249 122 c CA 0.588 56.891 56.329 -0.043 0.000 1.725 122 c CB -1.924 40.555 42.510 -0.052 0.000 2.028 122 c HN 0.428 nan 8.230 nan 0.000 0.477 123 P HA -0.068 nan 4.420 nan 0.000 0.215 123 P C 1.756 179.037 177.300 -0.033 0.000 1.153 123 P CA 1.298 64.376 63.100 -0.037 0.000 0.853 123 P CB -0.179 31.498 31.700 -0.039 0.000 0.788 124 V N -0.707 119.193 119.914 -0.023 0.000 2.392 124 V HA -0.217 3.903 4.120 0.000 0.000 0.249 124 V C 2.295 178.378 176.094 -0.018 0.000 1.059 124 V CA 1.690 63.980 62.300 -0.018 0.000 1.051 124 V CB -1.084 30.735 31.823 -0.006 0.000 0.658 124 V HN 0.102 nan 8.190 nan 0.000 0.455 125 L N -0.006 121.206 121.223 -0.019 0.000 2.270 125 L HA -0.029 4.311 4.340 0.000 0.000 0.210 125 L C 2.379 179.232 176.870 -0.029 0.000 1.104 125 L CA 1.636 56.465 54.840 -0.019 0.000 0.804 125 L CB -0.478 41.570 42.059 -0.017 0.000 0.937 125 L HN 0.567 nan 8.230 nan 0.000 0.450 126 T N -5.447 109.085 114.554 -0.037 0.000 2.971 126 T HA 0.086 4.436 4.350 0.000 0.000 0.252 126 T C 0.731 175.400 174.700 -0.053 0.000 1.022 126 T CA -0.252 61.820 62.100 -0.047 0.000 0.980 126 T CB -0.418 68.419 68.868 -0.051 0.000 1.044 126 T HN 0.105 nan 8.240 nan 0.000 0.501 127 c N 3.293 121.865 118.600 -0.048 0.000 2.345 127 c HA 0.758 5.328 4.570 0.000 0.000 0.349 127 c C 1.451 175.513 174.090 -0.046 0.000 1.130 127 c CA -0.835 55.463 56.329 -0.052 0.000 1.574 127 c CB -1.406 41.071 42.510 -0.055 0.000 2.108 127 c HN 0.730 nan 8.230 nan 0.000 0.516 128 G N 3.756 112.528 108.800 -0.048 0.000 3.016 128 G HA2 0.615 4.576 3.960 0.000 0.000 0.270 128 G HA3 0.615 4.576 3.960 0.000 0.000 0.270 128 G C -1.540 173.337 174.900 -0.038 0.000 1.352 128 G CA -0.554 44.521 45.100 -0.041 0.000 1.060 128 G HN 0.316 nan 8.290 nan 0.000 0.538 129 P HA 0.095 nan 4.420 nan 0.000 0.234 129 P C 0.733 178.018 177.300 -0.026 0.000 1.167 129 P CA 1.007 64.092 63.100 -0.025 0.000 0.763 129 P CB 0.495 32.183 31.700 -0.021 0.000 0.835 130 A N -1.014 121.783 122.820 -0.038 0.000 2.535 130 A HA 0.397 4.717 4.320 0.000 0.000 0.273 130 A C 0.628 178.177 177.584 -0.057 0.000 1.267 130 A CA -0.095 51.915 52.037 -0.046 0.000 0.940 130 A CB 0.037 19.000 19.000 -0.061 0.000 1.101 130 A HN 0.068 nan 8.150 nan 0.000 0.521 131 S N -0.661 115.016 115.700 -0.038 0.000 2.638 131 S HA 0.711 5.182 4.470 0.000 0.000 0.298 131 S C -0.960 173.675 174.600 0.059 0.000 1.111 131 S CA -0.405 57.781 58.200 -0.023 0.000 1.027 131 S CB 1.290 64.463 63.200 -0.045 0.000 1.064 131 S HN 0.414 nan 8.310 nan 0.000 0.525 132 F N 2.111 122.011 119.950 -0.084 0.000 2.458 132 F HA 0.465 4.993 4.527 0.001 0.000 0.336 132 F C -0.158 175.604 175.800 -0.064 0.000 1.114 132 F CA -0.605 57.359 58.000 -0.060 0.000 0.987 132 F CB 1.247 40.221 39.000 -0.043 0.000 1.130 132 F HN 0.499 nan 8.300 nan 0.000 0.458 133 Q N 6.268 125.710 119.800 -0.597 0.000 2.340 133 Q HA 0.390 4.730 4.340 0.000 0.000 0.259 133 Q C -0.859 174.789 176.000 -0.587 0.000 0.964 133 Q CA -0.775 54.769 55.803 -0.432 0.000 0.900 133 Q CB 0.835 29.386 28.738 -0.312 0.000 1.228 133 Q HN 0.890 nan 8.270 nan 0.000 0.449 134 c N 3.605 122.082 118.600 -0.204 0.000 2.727 134 c HA 0.022 4.592 4.570 0.000 0.000 0.401 134 c C 1.691 175.673 174.090 -0.180 0.000 1.294 134 c CA -0.551 55.710 56.329 -0.112 0.000 2.134 134 c CB -0.229 42.264 42.510 -0.029 0.000 2.724 134 c HN 0.934 nan 8.230 nan 0.000 0.677 135 N N 1.302 119.880 118.700 -0.203 0.000 2.272 135 N HA -0.128 4.612 4.740 0.000 0.000 0.185 135 N C 1.957 177.416 175.510 -0.086 0.000 1.014 135 N CA 1.594 54.556 53.050 -0.148 0.000 0.870 135 N CB -0.239 38.152 38.487 -0.160 0.000 0.975 135 N HN 0.867 nan 8.380 nan 0.000 0.433 136 S N -0.759 114.892 115.700 -0.082 0.000 2.474 136 S HA -0.075 4.395 4.470 0.000 0.000 0.235 136 S C 1.210 175.783 174.600 -0.045 0.000 0.997 136 S CA 0.983 59.155 58.200 -0.046 0.000 0.949 136 S CB -0.328 62.850 63.200 -0.037 0.000 0.766 136 S HN 0.451 nan 8.310 nan 0.000 0.517 137 S N -1.874 113.788 115.700 -0.065 0.000 2.205 137 S HA -0.188 4.282 4.470 0.000 0.000 0.252 137 S C 0.247 174.810 174.600 -0.062 0.000 1.223 137 S CA 0.696 58.856 58.200 -0.067 0.000 1.349 137 S CB -2.891 60.280 63.200 -0.048 0.000 1.671 137 S HN 0.569 nan 8.310 nan 0.000 0.604 138 T N 2.715 117.241 114.554 -0.047 0.000 2.932 138 T HA 0.456 4.807 4.350 0.000 0.000 0.312 138 T C 0.462 175.143 174.700 -0.031 0.000 1.071 138 T CA 0.713 62.794 62.100 -0.032 0.000 1.128 138 T CB 0.637 69.498 68.868 -0.013 0.000 0.984 138 T HN 0.618 nan 8.240 nan 0.000 0.549 139 c N 3.714 122.297 118.600 -0.029 0.000 2.391 139 c HA 0.800 5.371 4.570 0.000 0.000 0.339 139 c C 0.467 174.551 174.090 -0.009 0.000 1.205 139 c CA -0.819 55.497 56.329 -0.021 0.000 1.937 139 c CB -0.345 42.136 42.510 -0.049 0.000 2.341 139 c HN 0.878 nan 8.230 nan 0.000 0.516 140 I N 0.135 120.717 120.570 0.021 0.000 3.108 140 I HA 0.631 4.801 4.170 0.000 0.000 0.312 140 I C -2.974 173.026 176.117 -0.194 0.000 1.095 140 I CA -2.809 58.448 61.300 -0.072 0.000 1.000 140 I CB 1.311 39.370 38.000 0.098 0.000 1.229 140 I HN 0.275 nan 8.210 nan 0.000 0.454 141 P HA 0.034 nan 4.420 nan 0.000 0.265 141 P C 0.004 177.158 177.300 -0.244 0.000 1.193 141 P CA 0.137 62.924 63.100 -0.522 0.000 0.765 141 P CB 0.643 31.693 31.700 -1.083 0.000 0.823 142 Q N 2.461 122.198 119.800 -0.105 0.000 2.135 142 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 142 Q C 1.586 177.576 176.000 -0.018 0.000 0.981 142 Q CA 1.283 57.088 55.803 0.003 0.000 0.856 142 Q CB -0.436 28.318 28.738 0.028 0.000 0.902 142 Q HN 0.311 nan 8.270 nan 0.000 0.425 143 L N -0.306 120.898 121.223 -0.032 0.000 2.261 143 L HA -0.157 4.184 4.340 0.000 0.000 0.216 143 L C 1.034 178.051 176.870 0.246 0.000 1.114 143 L CA 1.406 56.293 54.840 0.078 0.000 0.777 143 L CB -0.268 41.851 42.059 0.100 0.000 0.910 143 L HN 0.401 nan 8.230 nan 0.000 0.440 144 W N -0.362 120.887 121.300 -0.085 0.000 3.290 144 W HA 0.460 5.119 4.660 -0.001 0.000 0.287 144 W C 1.081 177.469 176.519 -0.219 0.000 1.288 144 W CA -0.567 56.709 57.345 -0.116 0.000 1.725 144 W CB -1.418 27.990 29.460 -0.086 0.000 1.103 144 W HN 0.104 nan 8.180 nan 0.000 0.670 145 A N -0.375 122.373 122.820 -0.121 0.000 2.440 145 A HA 0.372 4.692 4.320 0.000 0.000 0.251 145 A C 0.995 178.429 177.584 -0.249 0.000 1.089 145 A CA 0.158 51.917 52.037 -0.462 0.000 0.779 145 A CB -0.162 18.357 19.000 -0.801 0.000 1.022 145 A HN 0.458 nan 8.150 nan 0.000 0.492 146 c N 1.939 120.395 118.600 -0.240 0.000 4.167 146 c HA -0.108 4.462 4.570 0.000 0.000 0.302 146 c C 0.697 174.748 174.090 -0.065 0.000 1.384 146 c CA 0.979 57.240 56.329 -0.113 0.000 2.041 146 c CB -2.632 39.832 42.510 -0.077 0.000 1.303 146 c HN 1.028 nan 8.230 nan 0.000 0.718 147 D N -1.567 118.794 120.400 -0.065 0.000 2.479 147 D HA 0.112 4.752 4.640 0.000 0.000 0.218 147 D C 0.834 177.102 176.300 -0.054 0.000 1.177 147 D CA 0.188 54.160 54.000 -0.048 0.000 0.830 147 D CB -0.124 40.653 40.800 -0.039 0.000 1.014 147 D HN 0.412 nan 8.370 nan 0.000 0.503 148 N N 0.274 118.947 118.700 -0.046 0.000 2.965 148 N HA -0.119 4.621 4.740 0.000 0.000 0.232 148 N C -1.267 174.214 175.510 -0.049 0.000 0.913 148 N CA 1.101 54.129 53.050 -0.035 0.000 0.981 148 N CB -1.031 37.438 38.487 -0.030 0.000 1.077 148 N HN 0.454 nan 8.380 nan 0.000 0.589 149 D N 0.884 121.239 120.400 -0.075 0.000 2.278 149 D HA 0.313 4.953 4.640 0.000 0.000 0.245 149 D C -2.383 173.874 176.300 -0.072 0.000 1.052 149 D CA -1.137 52.809 54.000 -0.089 0.000 0.834 149 D CB 1.752 42.459 40.800 -0.154 0.000 1.194 149 D HN 0.024 nan 8.370 nan 0.000 0.481 150 P HA 0.202 nan 4.420 nan 0.000 0.279 150 P C -0.234 177.045 177.300 -0.034 0.000 1.318 150 P CA -0.123 62.960 63.100 -0.027 0.000 0.819 150 P CB 1.484 33.189 31.700 0.009 0.000 0.927 151 D N 1.205 121.592 120.400 -0.022 0.000 2.394 151 D HA 0.018 4.658 4.640 0.000 0.000 0.226 151 D C 0.529 176.865 176.300 0.061 0.000 0.990 151 D CA 0.403 54.419 54.000 0.027 0.000 0.902 151 D CB 0.051 40.924 40.800 0.121 0.000 1.038 151 D HN 0.316 nan 8.370 nan 0.000 0.499 152 c N 2.093 120.715 118.600 0.037 0.000 2.703 152 c HA 0.015 4.585 4.570 0.000 0.000 0.411 152 c C 2.091 176.180 174.090 -0.001 0.000 1.290 152 c CA -0.252 56.090 56.329 0.022 0.000 2.054 152 c CB 0.716 43.214 42.510 -0.020 0.000 2.732 152 c HN 0.290 nan 8.230 nan 0.000 0.650 153 E N 1.444 121.645 120.200 0.001 0.000 2.130 153 E HA -0.201 4.149 4.350 0.000 0.000 0.196 153 E C 1.329 177.934 176.600 0.008 0.000 0.998 153 E CA 1.905 58.308 56.400 0.005 0.000 0.806 153 E CB -0.184 29.518 29.700 0.003 0.000 0.738 153 E HN 0.834 nan 8.360 nan 0.000 0.459 154 D N -1.599 118.789 120.400 -0.019 0.000 2.349 154 D HA 0.131 4.771 4.640 0.000 0.000 0.214 154 D C 1.200 177.502 176.300 0.003 0.000 1.063 154 D CA 0.534 54.541 54.000 0.012 0.000 0.847 154 D CB 0.124 40.910 40.800 -0.023 0.000 0.933 154 D HN 0.190 nan 8.370 nan 0.000 0.513 155 G N 0.560 109.322 108.800 -0.064 0.000 2.162 155 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 155 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 155 G C 1.192 175.857 174.900 -0.391 0.000 0.976 155 G CA 0.898 45.963 45.100 -0.059 0.000 0.655 155 G HN 0.665 nan 8.290 nan 0.000 0.533 156 S N 0.779 116.014 115.700 -0.775 0.000 2.481 156 S HA -0.043 4.427 4.470 0.000 0.000 0.231 156 S C 1.797 176.108 174.600 -0.481 0.000 0.996 156 S CA 1.337 58.670 58.200 -1.445 0.000 0.942 156 S CB -0.175 62.192 63.200 -1.390 0.000 0.768 156 S HN 0.716 nan 8.310 nan 0.000 0.520 157 D N 1.316 121.588 120.400 -0.213 0.000 2.378 157 D HA -0.112 4.528 4.640 0.000 0.000 0.222 157 D C 0.882 177.052 176.300 -0.215 0.000 0.980 157 D CA 0.656 54.482 54.000 -0.290 0.000 0.907 157 D CB -0.183 40.395 40.800 -0.369 0.000 0.899 157 D HN 0.445 nan 8.370 nan 0.000 0.527 158 E N -0.589 119.560 120.200 -0.085 0.000 2.630 158 E HA 0.049 4.399 4.350 0.000 0.000 0.218 158 E C -0.182 176.564 176.600 0.244 0.000 0.977 158 E CA -0.463 55.965 56.400 0.048 0.000 1.038 158 E CB -0.093 29.640 29.700 0.055 0.000 1.051 158 E HN 0.243 nan 8.360 nan 0.000 0.487 159 W N 2.362 123.684 121.300 0.037 0.000 2.308 159 W HA 0.171 4.831 4.660 0.000 0.000 0.324 159 W C -1.450 175.091 176.519 0.037 0.000 1.387 159 W CA -2.366 55.003 57.345 0.041 0.000 1.250 159 W CB -0.137 29.359 29.460 0.059 0.000 1.257 159 W HN -0.008 nan 8.180 nan 0.000 0.554 160 P HA -0.264 nan 4.420 nan 0.000 0.216 160 P C 1.611 178.990 177.300 0.133 0.000 1.150 160 P CA 1.914 65.091 63.100 0.128 0.000 0.843 160 P CB 0.385 32.127 31.700 0.069 0.000 0.787 161 Q N -0.938 118.953 119.800 0.153 0.000 2.291 161 Q HA -0.067 4.274 4.340 0.000 0.000 0.205 161 Q C 1.836 177.935 176.000 0.165 0.000 0.970 161 Q CA 1.211 57.095 55.803 0.135 0.000 0.876 161 Q CB -0.386 28.426 28.738 0.124 0.000 0.935 161 Q HN 0.415 nan 8.270 nan 0.000 0.455 162 R N -1.424 119.211 120.500 0.225 0.000 2.317 162 R HA 0.186 4.526 4.340 0.000 0.000 0.208 162 R C 0.476 176.888 176.300 0.186 0.000 0.914 162 R CA -0.076 56.158 56.100 0.224 0.000 1.060 162 R CB 0.471 30.949 30.300 0.298 0.000 1.015 162 R HN 0.089 nan 8.270 nan 0.000 0.498 163 c N 0.000 118.682 118.600 0.137 0.000 2.653 163 c HA 0.000 4.570 4.570 0.000 0.000 0.325 163 c CA 0.000 56.381 56.329 0.087 0.000 1.963 163 c CB 0.000 42.547 42.510 0.061 0.000 2.134 163 c HN 0.000 nan 8.230 nan 0.000 0.568