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 1m0b_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.320 177.300 0.033 0.000 1.155 101 P CA 0.000 63.130 63.100 0.051 0.000 0.800 101 P CB 0.000 31.732 31.700 0.053 0.000 0.726 102 Q N 0.994 120.816 119.800 0.036 0.000 2.235 102 Q HA 0.729 5.078 4.340 0.015 0.000 0.256 102 Q C -1.108 174.917 176.000 0.041 0.000 0.951 102 Q CA -0.802 55.023 55.803 0.036 0.000 0.890 102 Q CB 1.240 30.004 28.738 0.042 0.000 1.279 102 Q HN 0.451 nan 8.270 nan 0.000 0.444 103 I N 3.326 123.918 120.570 0.038 0.000 2.500 103 I HA 0.221 4.400 4.170 0.015 0.000 0.286 103 I C 0.114 176.257 176.117 0.044 0.000 1.063 103 I CA -0.803 60.522 61.300 0.042 0.000 1.062 103 I CB 2.029 40.042 38.000 0.022 0.000 1.223 103 I HN 0.742 nan 8.210 nan 0.000 0.435 104 T N 3.241 117.848 114.554 0.089 0.000 2.788 104 T HA 0.454 4.813 4.350 0.015 0.000 0.287 104 T C 0.530 175.228 174.700 -0.003 0.000 1.007 104 T CA -0.508 61.650 62.100 0.096 0.000 1.005 104 T CB 1.384 70.461 68.868 0.348 0.000 1.012 104 T HN 0.491 nan 8.240 nan 0.000 0.530 105 L N -0.160 120.926 121.223 -0.228 0.000 2.910 105 L HA 0.310 4.659 4.340 0.015 0.000 0.252 105 L C 1.109 177.798 176.870 -0.301 0.000 1.195 105 L CA -0.535 54.153 54.840 -0.255 0.000 1.003 105 L CB -0.238 41.646 42.059 -0.291 0.000 1.328 105 L HN 0.763 nan 8.230 nan 0.000 0.540 106 W N 0.007 121.302 121.300 -0.009 0.000 2.363 106 W HA -0.069 4.600 4.660 0.015 0.000 0.296 106 W C 1.333 177.846 176.519 -0.010 0.000 1.212 106 W CA 0.306 57.645 57.345 -0.010 0.000 1.260 106 W CB 0.046 29.503 29.460 -0.006 0.000 1.131 106 W HN 0.119 nan 8.180 nan 0.000 0.530 107 Q N 0.184 120.087 119.800 0.171 0.000 2.297 107 Q HA 0.330 4.679 4.340 0.015 0.000 0.268 107 Q C -0.008 176.014 176.000 0.036 0.000 1.045 107 Q CA -1.016 54.843 55.803 0.093 0.000 0.861 107 Q CB 1.149 29.943 28.738 0.093 0.000 1.344 107 Q HN 0.043 nan 8.270 nan 0.000 0.452 108 R N 2.187 122.698 120.500 0.019 0.000 2.585 108 R HA 0.045 4.394 4.340 0.015 0.000 0.275 108 R C -1.765 174.536 176.300 0.002 0.000 1.018 108 R CA -0.842 55.257 56.100 -0.002 0.000 1.072 108 R CB -0.091 30.207 30.300 -0.004 0.000 0.953 108 R HN 0.272 nan 8.270 nan 0.000 0.419 109 P HA 0.058 nan 4.420 nan 0.000 0.237 109 P C -0.635 176.663 177.300 -0.004 0.000 1.788 109 P CA 0.242 63.339 63.100 -0.005 0.000 1.061 109 P CB 0.071 31.761 31.700 -0.017 0.000 1.967 110 L N 2.786 124.011 121.223 0.003 0.000 2.305 110 L HA 0.429 4.778 4.340 0.015 0.000 0.281 110 L C 0.923 177.797 176.870 0.006 0.000 1.085 110 L CA -0.710 54.132 54.840 0.002 0.000 0.813 110 L CB 1.495 43.556 42.059 0.003 0.000 1.157 110 L HN 0.105 nan 8.230 nan 0.000 0.436 111 V N -0.429 119.487 119.914 0.004 0.000 3.141 111 V HA 0.598 4.727 4.120 0.015 0.000 0.312 111 V C -0.156 175.942 176.094 0.008 0.000 1.157 111 V CA -0.667 61.639 62.300 0.010 0.000 1.041 111 V CB 1.960 33.790 31.823 0.011 0.000 1.071 111 V HN 0.621 nan 8.190 nan 0.000 0.441 112 T N 3.843 118.405 114.554 0.013 0.000 2.767 112 T HA 0.702 5.061 4.350 0.015 0.000 0.288 112 T C -0.127 174.580 174.700 0.013 0.000 0.963 112 T CA 0.017 62.123 62.100 0.010 0.000 1.019 112 T CB 0.396 69.271 68.868 0.012 0.000 0.923 112 T HN 0.928 nan 8.240 nan 0.000 0.468 113 I N 0.156 120.729 120.570 0.005 0.000 2.689 113 I HA 0.720 4.899 4.170 0.015 0.000 0.299 113 I C -0.698 175.419 176.117 -0.001 0.000 1.059 113 I CA -1.163 60.140 61.300 0.005 0.000 1.055 113 I CB 2.202 40.202 38.000 -0.001 0.000 1.243 113 I HN 0.346 nan 8.210 nan 0.000 0.425 114 K N 6.506 126.907 120.400 0.002 0.000 2.394 114 K HA 0.659 4.988 4.320 0.015 0.000 0.260 114 K C -1.805 174.790 176.600 -0.007 0.000 0.967 114 K CA -0.679 55.606 56.287 -0.003 0.000 0.855 114 K CB 1.948 34.448 32.500 0.001 0.000 1.101 114 K HN 0.854 nan 8.250 nan 0.000 0.433 115 I N 2.636 123.196 120.570 -0.017 0.000 2.607 115 I HA 0.343 4.521 4.170 0.015 0.000 0.290 115 I C 0.286 176.384 176.117 -0.032 0.000 1.129 115 I CA 0.020 61.305 61.300 -0.025 0.000 1.042 115 I CB 1.741 39.718 38.000 -0.040 0.000 1.242 115 I HN 0.888 nan 8.210 nan 0.000 0.421 116 G N 4.761 113.545 108.800 -0.026 0.000 2.305 116 G HA2 -0.134 3.835 3.960 0.015 0.000 0.287 116 G HA3 -0.134 3.835 3.960 0.015 0.000 0.287 116 G C 1.035 175.924 174.900 -0.017 0.000 1.036 116 G CA 0.561 45.646 45.100 -0.025 0.000 0.887 116 G HN 2.077 nan 8.290 nan 0.000 0.505 117 G N -2.114 106.680 108.800 -0.011 0.000 2.212 117 G HA2 -0.260 3.709 3.960 0.015 0.000 0.266 117 G HA3 -0.260 3.709 3.960 0.015 0.000 0.266 117 G C 0.310 175.204 174.900 -0.011 0.000 0.978 117 G CA 1.281 46.376 45.100 -0.008 0.000 0.632 117 G HN 1.238 nan 8.290 nan 0.000 0.537 118 Q N -0.540 119.250 119.800 -0.017 0.000 2.301 118 Q HA 0.764 5.113 4.340 0.015 0.000 0.267 118 Q C -0.110 175.879 176.000 -0.017 0.000 1.035 118 Q CA -0.811 54.981 55.803 -0.019 0.000 0.856 118 Q CB 1.960 30.682 28.738 -0.027 0.000 1.337 118 Q HN 0.313 nan 8.270 nan 0.000 0.450 119 L N 1.715 122.930 121.223 -0.015 0.000 2.307 119 L HA 0.581 4.930 4.340 0.015 0.000 0.284 119 L C -0.268 176.593 176.870 -0.014 0.000 1.023 119 L CA -0.436 54.397 54.840 -0.012 0.000 0.810 119 L CB 1.000 43.054 42.059 -0.007 0.000 1.231 119 L HN 0.480 nan 8.230 nan 0.000 0.423 120 K N 2.064 122.456 120.400 -0.014 0.000 2.522 120 K HA 0.517 4.846 4.320 0.015 0.000 0.275 120 K C -1.355 175.238 176.600 -0.011 0.000 1.006 120 K CA -0.976 55.302 56.287 -0.016 0.000 0.890 120 K CB 2.692 35.177 32.500 -0.024 0.000 1.475 120 K HN 0.446 nan 8.250 nan 0.000 0.441 121 E N 0.378 120.572 120.200 -0.012 0.000 2.183 121 E HA 0.609 4.968 4.350 0.015 0.000 0.271 121 E C -1.359 175.234 176.600 -0.012 0.000 0.919 121 E CA -0.724 55.671 56.400 -0.008 0.000 0.781 121 E CB 2.061 31.758 29.700 -0.006 0.000 1.140 121 E HN 0.580 nan 8.360 nan 0.000 0.402 122 A N 2.609 125.423 122.820 -0.010 0.000 2.527 122 A HA 0.626 4.955 4.320 0.015 0.000 0.293 122 A C -1.659 175.918 177.584 -0.011 0.000 1.117 122 A CA -0.692 51.337 52.037 -0.013 0.000 0.723 122 A CB 1.192 20.184 19.000 -0.014 0.000 1.313 122 A HN 0.494 nan 8.150 nan 0.000 0.411 123 L N 0.926 122.141 121.223 -0.014 0.000 2.295 123 L HA 0.566 4.915 4.340 0.015 0.000 0.285 123 L C -0.834 176.026 176.870 -0.017 0.000 1.035 123 L CA -0.317 54.514 54.840 -0.015 0.000 0.806 123 L CB 0.976 43.025 42.059 -0.018 0.000 1.214 123 L HN 0.593 nan 8.230 nan 0.000 0.426 124 L N 4.796 126.008 121.223 -0.018 0.000 2.385 124 L HA 0.254 4.603 4.340 0.015 0.000 0.281 124 L C -0.438 176.418 176.870 -0.023 0.000 1.106 124 L CA -0.041 54.787 54.840 -0.021 0.000 0.856 124 L CB 0.309 42.355 42.059 -0.023 0.000 1.186 124 L HN 0.587 nan 8.230 nan 0.000 0.453 125 D N 2.097 122.484 120.400 -0.021 0.000 2.477 125 D HA 0.091 4.740 4.640 0.015 0.000 0.239 125 D C 1.307 177.595 176.300 -0.020 0.000 1.102 125 D CA -0.358 53.628 54.000 -0.023 0.000 0.901 125 D CB 1.296 42.084 40.800 -0.020 0.000 1.026 125 D HN 0.592 nan 8.370 nan 0.000 0.515 126 T N -0.339 114.201 114.554 -0.023 0.000 2.977 126 T HA -0.041 4.318 4.350 0.015 0.000 0.271 126 T C 1.642 176.332 174.700 -0.016 0.000 1.105 126 T CA 0.742 62.831 62.100 -0.018 0.000 1.116 126 T CB 0.040 68.896 68.868 -0.020 0.000 0.878 126 T HN 0.298 nan 8.240 nan 0.000 0.509 127 G N 0.410 109.197 108.800 -0.021 0.000 3.042 127 G HA2 0.537 4.506 3.960 0.015 0.000 0.212 127 G HA3 0.537 4.506 3.960 0.015 0.000 0.212 127 G C 0.329 175.223 174.900 -0.010 0.000 1.166 127 G CA -0.000 45.089 45.100 -0.018 0.000 0.767 127 G HN 0.816 nan 8.290 nan 0.000 0.546 128 A N 0.247 123.062 122.820 -0.008 0.000 2.303 128 A HA 0.558 4.887 4.320 0.015 0.000 0.320 128 A C 0.607 178.194 177.584 0.005 0.000 1.192 128 A CA -0.526 51.511 52.037 -0.001 0.000 0.821 128 A CB 1.068 20.066 19.000 -0.003 0.000 1.188 128 A HN 0.039 nan 8.150 nan 0.000 0.492 129 D N 0.893 121.300 120.400 0.013 0.000 2.123 129 D HA -0.050 4.599 4.640 0.015 0.000 0.200 129 D C -0.038 176.273 176.300 0.017 0.000 0.976 129 D CA 1.417 55.426 54.000 0.016 0.000 0.831 129 D CB 0.228 41.042 40.800 0.022 0.000 0.974 129 D HN 0.642 nan 8.370 nan 0.000 0.469 130 D N -0.082 120.330 120.400 0.020 0.000 2.384 130 D HA 0.262 4.911 4.640 0.015 0.000 0.250 130 D C -0.227 176.082 176.300 0.015 0.000 1.029 130 D CA -0.248 53.765 54.000 0.022 0.000 0.990 130 D CB 1.307 42.126 40.800 0.031 0.000 1.175 130 D HN -0.259 nan 8.370 nan 0.000 0.532 131 T N 0.498 115.061 114.554 0.016 0.000 2.758 131 T HA 0.435 4.794 4.350 0.015 0.000 0.285 131 T C -0.253 174.450 174.700 0.005 0.000 0.981 131 T CA -0.536 61.568 62.100 0.006 0.000 0.965 131 T CB 0.905 69.777 68.868 0.006 0.000 0.927 131 T HN 0.045 nan 8.240 nan 0.000 0.448 132 V N 5.697 125.608 119.914 -0.004 0.000 2.407 132 V HA 0.505 4.634 4.120 0.015 0.000 0.291 132 V C -0.340 175.739 176.094 -0.025 0.000 1.018 132 V CA -0.846 61.448 62.300 -0.009 0.000 0.842 132 V CB 1.327 33.148 31.823 -0.004 0.000 0.996 132 V HN 0.731 nan 8.190 nan 0.000 0.426 133 L N 3.932 125.131 121.223 -0.041 0.000 2.334 133 L HA 0.615 4.964 4.340 0.015 0.000 0.273 133 L C 0.574 177.406 176.870 -0.063 0.000 1.013 133 L CA -0.794 54.014 54.840 -0.055 0.000 0.816 133 L CB 1.889 43.904 42.059 -0.073 0.000 1.278 133 L HN 0.714 nan 8.230 nan 0.000 0.431 134 E N 0.365 120.531 120.200 -0.057 0.000 2.410 134 E HA 0.069 4.428 4.350 0.015 0.000 0.255 134 E C -0.550 176.004 176.600 -0.077 0.000 1.194 134 E CA -0.817 55.548 56.400 -0.058 0.000 0.955 134 E CB 0.456 30.129 29.700 -0.046 0.000 0.988 134 E HN 0.319 nan 8.360 nan 0.000 0.461 135 E N 1.120 121.276 120.200 -0.073 0.000 2.820 135 E HA -0.056 4.303 4.350 0.015 0.000 0.251 135 E C -0.607 175.939 176.600 -0.091 0.000 0.944 135 E CA 0.843 57.191 56.400 -0.088 0.000 0.955 135 E CB -0.072 29.586 29.700 -0.070 0.000 0.904 135 E HN 0.512 nan 8.360 nan 0.000 0.513 136 M N 1.178 120.705 119.600 -0.122 0.000 2.644 136 M HA 0.402 4.891 4.480 0.015 0.000 0.273 136 M C -0.608 175.613 176.300 -0.131 0.000 1.253 136 M CA -0.894 54.337 55.300 -0.115 0.000 0.852 136 M CB 1.870 34.398 32.600 -0.120 0.000 1.708 136 M HN 0.094 nan 8.290 nan 0.000 0.471 137 S N 1.829 117.473 115.700 -0.094 0.000 2.423 137 S HA 0.519 4.998 4.470 0.015 0.000 0.302 137 S C -0.852 173.691 174.600 -0.094 0.000 1.143 137 S CA -0.463 57.694 58.200 -0.072 0.000 1.080 137 S CB -0.644 62.533 63.200 -0.038 0.000 1.081 137 S HN 0.558 nan 8.310 nan 0.000 0.522 138 L N 6.180 127.328 121.223 -0.126 0.000 2.362 138 L HA 0.587 4.936 4.340 0.015 0.000 0.271 138 L C -2.124 174.776 176.870 0.051 0.000 1.002 138 L CA -2.139 52.613 54.840 -0.146 0.000 0.818 138 L CB 2.179 43.925 42.059 -0.521 0.000 1.298 138 L HN 0.464 nan 8.230 nan 0.000 0.420 139 P HA 0.671 nan 4.420 nan 0.000 0.286 139 P C -0.327 177.133 177.300 0.266 0.000 1.261 139 P CA -0.104 63.090 63.100 0.156 0.000 0.821 139 P CB 1.569 33.325 31.700 0.092 0.000 1.013 140 G N 1.077 110.019 108.800 0.236 0.000 2.434 140 G HA2 0.189 4.158 3.960 0.015 0.000 0.671 140 G HA3 0.189 4.158 3.960 0.015 0.000 0.671 140 G C -1.002 174.005 174.900 0.179 0.000 1.280 140 G CA -0.815 44.408 45.100 0.204 0.000 0.975 140 G HN 0.813 nan 8.290 nan 0.000 0.510 141 R N -0.395 120.131 120.500 0.043 0.000 2.549 141 R HA 0.912 5.261 4.340 0.015 0.000 0.259 141 R C 0.339 176.523 176.300 -0.194 0.000 1.095 141 R CA -0.200 55.856 56.100 -0.073 0.000 1.148 141 R CB 0.584 30.812 30.300 -0.121 0.000 1.181 141 R HN 1.716 nan 8.270 nan 0.000 0.571 142 W N -2.703 118.356 121.300 -0.400 0.000 2.982 142 W HA 0.543 5.211 4.660 0.014 0.000 0.344 142 W C -1.746 174.632 176.519 -0.235 0.000 1.215 142 W CA -0.941 56.107 57.345 -0.495 0.000 1.182 142 W CB 0.853 29.801 29.460 -0.854 0.000 1.437 142 W HN 0.545 nan 8.180 nan 0.000 0.570 143 K N 1.057 121.552 120.400 0.158 0.000 2.371 143 K HA 0.518 4.847 4.320 0.015 0.000 0.251 143 K C -2.672 174.129 176.600 0.335 0.000 0.934 143 K CA -1.740 54.590 56.287 0.073 0.000 0.798 143 K CB 2.845 35.349 32.500 0.006 0.000 1.204 143 K HN -0.144 nan 8.250 nan 0.000 0.427 144 P HA 0.087 nan 4.420 nan 0.000 0.270 144 P C -1.318 176.084 177.300 0.170 0.000 1.223 144 P CA -0.224 63.059 63.100 0.305 0.000 0.785 144 P CB 0.535 32.361 31.700 0.210 0.000 0.923 145 K N 1.472 121.956 120.400 0.141 0.000 2.600 145 K HA 0.335 4.664 4.320 0.015 0.000 0.262 145 K C -1.522 175.128 176.600 0.083 0.000 0.935 145 K CA -0.501 55.843 56.287 0.095 0.000 0.866 145 K CB 0.949 33.505 32.500 0.093 0.000 1.354 145 K HN 0.309 nan 8.250 nan 0.000 0.419 146 M N 5.677 125.316 119.600 0.064 0.000 2.300 146 M HA 0.475 4.964 4.480 0.015 0.000 0.348 146 M C -0.092 176.262 176.300 0.089 0.000 1.151 146 M CA -0.777 54.568 55.300 0.075 0.000 1.046 146 M CB 0.838 33.467 32.600 0.048 0.000 1.647 146 M HN 0.626 nan 8.290 nan 0.000 0.451 147 I N -0.684 119.970 120.570 0.141 0.000 2.828 147 I HA 0.962 5.141 4.170 0.015 0.000 0.302 147 I C -0.311 175.992 176.117 0.310 0.000 1.101 147 I CA -0.787 60.614 61.300 0.169 0.000 1.031 147 I CB 2.384 40.449 38.000 0.108 0.000 1.231 147 I HN 0.630 nan 8.210 nan 0.000 0.427 148 G N 1.834 110.878 108.800 0.405 0.000 2.489 148 G HA2 0.819 4.788 3.960 0.015 0.000 0.327 148 G HA3 0.819 4.788 3.960 0.015 0.000 0.327 148 G C -0.671 174.267 174.900 0.063 0.000 1.189 148 G CA -0.519 44.827 45.100 0.411 0.000 0.962 148 G HN 1.142 nan 8.290 nan 0.000 0.486 149 G N -1.231 107.476 108.800 -0.155 0.000 2.815 149 G HA2 0.388 4.357 3.960 0.015 0.000 0.305 149 G HA3 0.388 4.357 3.960 0.015 0.000 0.305 149 G C 0.837 175.626 174.900 -0.185 0.000 1.277 149 G CA -0.596 44.440 45.100 -0.107 0.000 0.795 149 G HN 0.504 nan 8.290 nan 0.000 0.528 150 I N 0.620 121.113 120.570 -0.129 0.000 2.248 150 I HA -0.131 4.048 4.170 0.015 0.000 0.248 150 I C 2.311 178.329 176.117 -0.166 0.000 1.107 150 I CA 1.950 63.170 61.300 -0.132 0.000 1.373 150 I CB -0.007 37.944 38.000 -0.081 0.000 1.055 150 I HN 0.506 nan 8.210 nan 0.000 0.418 151 G N -0.224 108.466 108.800 -0.184 0.000 3.434 151 G HA2 0.490 4.459 3.960 0.015 0.000 0.258 151 G HA3 0.490 4.459 3.960 0.015 0.000 0.258 151 G C 0.409 175.157 174.900 -0.254 0.000 1.128 151 G CA 0.495 45.493 45.100 -0.169 0.000 0.792 151 G HN 0.593 nan 8.290 nan 0.000 0.539 152 G N -0.536 107.974 108.800 -0.482 0.000 2.260 152 G HA2 0.233 4.202 3.960 0.015 0.000 0.250 152 G HA3 0.233 4.202 3.960 0.015 0.000 0.250 152 G C -1.264 172.933 174.900 -1.172 0.000 1.340 152 G CA -1.041 43.592 45.100 -0.779 0.000 1.056 152 G HN 0.177 nan 8.290 nan 0.000 0.471 153 F N 0.532 120.483 119.950 0.002 0.000 2.575 153 F HA 0.867 5.395 4.527 0.001 0.000 0.330 153 F C 0.781 176.583 175.800 0.004 0.000 1.056 153 F CA -0.650 57.353 58.000 0.004 0.000 0.964 153 F CB 2.006 41.010 39.000 0.007 0.000 1.258 153 F HN 0.663 nan 8.300 nan 0.000 0.484 154 I N -0.878 119.778 120.570 0.144 0.000 2.865 154 I HA 0.547 4.726 4.170 0.015 0.000 0.302 154 I C -1.217 174.953 176.117 0.088 0.000 1.140 154 I CA -1.104 60.243 61.300 0.079 0.000 1.021 154 I CB 2.178 40.196 38.000 0.030 0.000 1.233 154 I HN 0.302 nan 8.210 nan 0.000 0.427 155 K N 4.636 125.075 120.400 0.065 0.000 2.248 155 K HA 0.586 4.915 4.320 0.015 0.000 0.281 155 K C -0.795 175.829 176.600 0.039 0.000 1.054 155 K CA -0.256 56.068 56.287 0.063 0.000 0.903 155 K CB 1.443 33.980 32.500 0.061 0.000 1.077 155 K HN 0.729 nan 8.250 nan 0.000 0.474 156 V N 1.514 121.456 119.914 0.047 0.000 3.145 156 V HA 0.695 4.824 4.120 0.015 0.000 0.311 156 V C -0.753 175.363 176.094 0.036 0.000 1.238 156 V CA -1.163 61.150 62.300 0.021 0.000 1.066 156 V CB 1.751 33.593 31.823 0.031 0.000 1.144 156 V HN 0.734 nan 8.190 nan 0.000 0.465 157 R N 0.900 121.407 120.500 0.010 0.000 2.480 157 R HA 0.498 4.847 4.340 0.015 0.000 0.306 157 R C -0.922 175.512 176.300 0.224 0.000 0.958 157 R CA -0.500 55.631 56.100 0.051 0.000 0.861 157 R CB 2.062 32.121 30.300 -0.401 0.000 1.171 157 R HN 0.868 nan 8.270 nan 0.000 0.445 158 Q N 2.844 122.795 119.800 0.251 0.000 2.279 158 Q HA 0.209 4.558 4.340 0.015 0.000 0.256 158 Q C -1.409 174.705 176.000 0.191 0.000 0.937 158 Q CA -0.276 55.663 55.803 0.227 0.000 0.933 158 Q CB 0.733 29.559 28.738 0.147 0.000 1.189 158 Q HN 0.514 nan 8.270 nan 0.000 0.417 159 Y N 2.642 123.003 120.300 0.102 0.000 2.326 159 Y HA 0.267 4.825 4.550 0.013 0.000 0.331 159 Y C -0.772 175.168 175.900 0.066 0.000 0.962 159 Y CA -0.972 57.188 58.100 0.099 0.000 1.167 159 Y CB 1.576 40.075 38.460 0.066 0.000 1.148 159 Y HN 0.656 nan 8.280 nan 0.000 0.463 160 D N 1.051 121.547 120.400 0.160 0.000 2.387 160 D HA 0.312 4.961 4.640 0.015 0.000 0.255 160 D C -0.571 175.791 176.300 0.104 0.000 1.081 160 D CA -0.596 53.470 54.000 0.109 0.000 0.994 160 D CB 0.540 41.379 40.800 0.066 0.000 1.127 160 D HN 0.435 nan 8.370 nan 0.000 0.513 161 Q N -0.316 119.529 119.800 0.076 0.000 2.423 161 Q HA -0.178 4.171 4.340 0.015 0.000 0.332 161 Q C -0.776 175.267 176.000 0.073 0.000 1.355 161 Q CA 0.313 56.154 55.803 0.063 0.000 0.947 161 Q CB -0.851 27.918 28.738 0.051 0.000 1.189 161 Q HN 0.350 nan 8.270 nan 0.000 0.418 162 I N 1.018 121.635 120.570 0.078 0.000 2.385 162 I HA 0.228 4.407 4.170 0.015 0.000 0.294 162 I C 0.353 176.495 176.117 0.042 0.000 0.988 162 I CA -0.851 60.490 61.300 0.068 0.000 1.265 162 I CB 1.147 39.185 38.000 0.064 0.000 1.388 162 I HN 0.229 nan 8.210 nan 0.000 0.480 163 L N 8.140 129.383 121.223 0.033 0.000 2.349 163 L HA 0.515 4.864 4.340 0.015 0.000 0.275 163 L C -0.544 176.336 176.870 0.016 0.000 1.115 163 L CA 0.359 55.214 54.840 0.025 0.000 0.820 163 L CB 0.765 42.838 42.059 0.023 0.000 1.135 163 L HN 0.540 nan 8.230 nan 0.000 0.445 164 I N 3.457 124.038 120.570 0.018 0.000 2.722 164 I HA 0.395 4.574 4.170 0.015 0.000 0.295 164 I C -1.377 174.754 176.117 0.024 0.000 1.161 164 I CA -0.520 60.788 61.300 0.014 0.000 1.032 164 I CB 2.040 40.045 38.000 0.009 0.000 1.244 164 I HN 0.764 nan 8.210 nan 0.000 0.421 165 E N 7.437 127.650 120.200 0.022 0.000 2.114 165 E HA 0.494 4.853 4.350 0.015 0.000 0.266 165 E C -1.452 175.173 176.600 0.041 0.000 0.896 165 E CA -0.511 55.910 56.400 0.034 0.000 0.750 165 E CB 1.147 30.860 29.700 0.023 0.000 1.121 165 E HN 0.489 nan 8.360 nan 0.000 0.413 166 I N 4.458 125.068 120.570 0.066 0.000 2.328 166 I HA 0.172 4.351 4.170 0.015 0.000 0.287 166 I C 0.020 176.210 176.117 0.122 0.000 1.012 166 I CA -0.819 60.520 61.300 0.063 0.000 1.195 166 I CB 1.159 39.180 38.000 0.035 0.000 1.350 166 I HN 0.734 nan 8.210 nan 0.000 0.464 167 C N 5.568 124.926 119.300 0.097 0.000 4.114 167 C HA -0.179 4.290 4.460 0.015 0.000 0.300 167 C C 1.678 176.760 174.990 0.154 0.000 1.423 167 C CA 0.760 59.855 59.018 0.129 0.000 2.034 167 C CB -2.529 25.304 27.740 0.154 0.000 1.299 167 C HN 1.294 nan 8.230 nan 0.000 0.727 168 G N -1.384 107.459 108.800 0.071 0.000 2.284 168 G HA2 -0.246 3.723 3.960 0.015 0.000 0.247 168 G HA3 -0.246 3.723 3.960 0.015 0.000 0.247 168 G C -0.074 174.787 174.900 -0.065 0.000 1.012 168 G CA 0.477 45.564 45.100 -0.022 0.000 0.618 168 G HN 0.863 nan 8.290 nan 0.000 0.521 169 H N 1.919 120.992 119.070 0.004 0.000 2.668 169 H HA 0.330 4.896 4.556 0.015 0.000 0.303 169 H C 0.421 175.752 175.328 0.005 0.000 1.074 169 H CA -0.011 56.040 56.048 0.005 0.000 1.406 169 H CB 0.707 30.473 29.762 0.006 0.000 1.442 169 H HN 0.305 nan 8.280 nan 0.000 0.482 170 K N 1.811 122.267 120.400 0.093 0.000 2.154 170 K HA 0.634 4.963 4.320 0.015 0.000 0.264 170 K C -0.327 176.311 176.600 0.064 0.000 1.008 170 K CA -0.539 55.784 56.287 0.061 0.000 0.937 170 K CB 1.425 33.944 32.500 0.032 0.000 1.002 170 K HN 0.660 nan 8.250 nan 0.000 0.469 171 A N 2.290 125.138 122.820 0.046 0.000 2.605 171 A HA 0.610 4.938 4.320 0.015 0.000 0.294 171 A C -1.420 176.183 177.584 0.032 0.000 1.062 171 A CA -0.780 51.280 52.037 0.039 0.000 0.682 171 A CB 1.141 20.163 19.000 0.036 0.000 1.278 171 A HN 0.618 nan 8.150 nan 0.000 0.410 172 I N 1.066 121.654 120.570 0.030 0.000 2.499 172 I HA 0.684 4.863 4.170 0.015 0.000 0.288 172 I C 0.439 176.576 176.117 0.033 0.000 1.048 172 I CA -0.248 61.071 61.300 0.032 0.000 1.062 172 I CB 2.183 40.201 38.000 0.031 0.000 1.238 172 I HN 1.053 nan 8.210 nan 0.000 0.426 173 G N 3.211 112.034 108.800 0.038 0.000 2.488 173 G HA2 0.363 4.332 3.960 0.015 0.000 0.301 173 G HA3 0.363 4.332 3.960 0.015 0.000 0.301 173 G C -1.215 173.717 174.900 0.053 0.000 1.339 173 G CA -0.470 44.654 45.100 0.040 0.000 0.803 173 G HN 0.330 nan 8.290 nan 0.000 0.482 174 T N 0.081 114.669 114.554 0.056 0.000 2.919 174 T HA 0.495 4.854 4.350 0.015 0.000 0.302 174 T C -0.108 174.634 174.700 0.070 0.000 1.031 174 T CA 0.131 62.277 62.100 0.076 0.000 1.127 174 T CB 1.231 70.140 68.868 0.068 0.000 0.952 174 T HN 0.552 nan 8.240 nan 0.000 0.540 175 V N 4.085 124.055 119.914 0.093 0.000 2.789 175 V HA 0.497 4.626 4.120 0.015 0.000 0.311 175 V C -0.479 175.665 176.094 0.083 0.000 1.073 175 V CA -0.943 61.389 62.300 0.054 0.000 0.921 175 V CB 2.010 33.837 31.823 0.007 0.000 1.009 175 V HN 0.691 nan 8.190 nan 0.000 0.426 176 L N 3.972 125.223 121.223 0.047 0.000 2.329 176 L HA 0.761 5.109 4.340 0.015 0.000 0.279 176 L C -0.899 175.969 176.870 -0.002 0.000 1.014 176 L CA -0.908 53.967 54.840 0.060 0.000 0.814 176 L CB 2.005 44.097 42.059 0.054 0.000 1.257 176 L HN 0.332 nan 8.230 nan 0.000 0.424 177 V N 1.655 121.561 119.914 -0.012 0.000 2.444 177 V HA 0.936 5.064 4.120 0.015 0.000 0.294 177 V C 0.287 176.337 176.094 -0.075 0.000 1.022 177 V CA -0.256 61.991 62.300 -0.088 0.000 0.850 177 V CB 1.283 32.988 31.823 -0.197 0.000 0.992 177 V HN 1.008 nan 8.190 nan 0.000 0.426 178 G N 4.577 113.338 108.800 -0.065 0.000 2.489 178 G HA2 0.471 4.440 3.960 0.015 0.000 0.305 178 G HA3 0.471 4.440 3.960 0.015 0.000 0.305 178 G C -2.911 171.963 174.900 -0.043 0.000 1.311 178 G CA -0.496 44.573 45.100 -0.052 0.000 0.813 178 G HN 0.385 nan 8.290 nan 0.000 0.480 179 P HA 0.092 nan 4.420 nan 0.000 0.290 179 P C 0.436 177.721 177.300 -0.025 0.000 1.584 179 P CA 0.574 63.658 63.100 -0.026 0.000 0.813 179 P CB -0.521 31.168 31.700 -0.018 0.000 1.775 180 T N 0.962 115.500 114.554 -0.027 0.000 2.897 180 T HA 0.269 4.628 4.350 0.015 0.000 0.294 180 T C -1.396 173.287 174.700 -0.028 0.000 1.004 180 T CA -1.682 60.402 62.100 -0.027 0.000 1.106 180 T CB 0.806 69.659 68.868 -0.026 0.000 0.949 180 T HN -0.038 nan 8.240 nan 0.000 0.520 181 P HA 0.125 nan 4.420 nan 0.000 0.219 181 P C -0.004 177.281 177.300 -0.024 0.000 1.150 181 P CA 0.271 63.356 63.100 -0.025 0.000 0.814 181 P CB 0.218 31.902 31.700 -0.026 0.000 0.787 182 V N -0.471 119.428 119.914 -0.025 0.000 2.962 182 V HA 0.391 4.520 4.120 0.015 0.000 0.313 182 V C -1.218 174.861 176.094 -0.025 0.000 1.099 182 V CA -1.231 61.055 62.300 -0.023 0.000 0.971 182 V CB 2.115 33.925 31.823 -0.021 0.000 1.028 182 V HN -0.177 nan 8.190 nan 0.000 0.430 183 N N 4.690 123.375 118.700 -0.025 0.000 2.475 183 N HA 0.400 5.149 4.740 0.015 0.000 0.267 183 N C -0.789 174.708 175.510 -0.022 0.000 1.169 183 N CA 0.309 53.343 53.050 -0.026 0.000 0.947 183 N CB 1.089 39.560 38.487 -0.027 0.000 1.061 183 N HN 0.561 nan 8.380 nan 0.000 0.466 184 I N 3.265 123.823 120.570 -0.020 0.000 2.406 184 I HA 0.292 4.471 4.170 0.015 0.000 0.290 184 I C -0.213 175.896 176.117 -0.014 0.000 0.999 184 I CA -0.713 60.577 61.300 -0.017 0.000 1.124 184 I CB 1.673 39.664 38.000 -0.015 0.000 1.289 184 I HN 0.175 nan 8.210 nan 0.000 0.441 185 I N 5.636 126.198 120.570 -0.013 0.000 2.307 185 I HA 0.364 4.543 4.170 0.015 0.000 0.289 185 I C 0.867 176.978 176.117 -0.009 0.000 1.021 185 I CA -0.015 61.278 61.300 -0.011 0.000 1.224 185 I CB 0.542 38.535 38.000 -0.012 0.000 1.376 185 I HN 0.611 nan 8.210 nan 0.000 0.470 186 G N 5.641 114.439 108.800 -0.004 0.000 2.543 186 G HA2 0.333 4.302 3.960 0.015 0.000 0.290 186 G HA3 0.333 4.302 3.960 0.015 0.000 0.290 186 G C 0.845 175.744 174.900 -0.002 0.000 1.310 186 G CA -0.517 44.582 45.100 -0.002 0.000 1.025 186 G HN 0.579 nan 8.290 nan 0.000 0.502 187 R N 0.144 120.644 120.500 0.001 0.000 2.193 187 R HA -0.109 4.240 4.340 0.015 0.000 0.229 187 R C 2.364 178.666 176.300 0.003 0.000 1.110 187 R CA 1.222 57.322 56.100 0.000 0.000 0.988 187 R CB -0.101 30.201 30.300 0.003 0.000 0.871 187 R HN 0.703 nan 8.270 nan 0.000 0.458 188 N N 1.085 119.790 118.700 0.008 0.000 2.166 188 N HA -0.186 4.563 4.740 0.015 0.000 0.186 188 N C 1.572 177.088 175.510 0.010 0.000 1.019 188 N CA 1.363 54.420 53.050 0.012 0.000 0.856 188 N CB -0.207 38.291 38.487 0.018 0.000 0.993 188 N HN 0.281 nan 8.380 nan 0.000 0.426 189 L N 0.055 121.282 121.223 0.006 0.000 2.298 189 L HA 0.185 4.534 4.340 0.015 0.000 0.209 189 L C 2.504 179.369 176.870 -0.007 0.000 1.084 189 L CA 0.080 54.922 54.840 0.004 0.000 0.816 189 L CB -0.187 41.874 42.059 0.004 0.000 0.967 189 L HN 0.012 nan 8.230 nan 0.000 0.460 190 L N 0.121 121.336 121.223 -0.013 0.000 2.083 190 L HA -0.177 4.171 4.340 0.015 0.000 0.209 190 L C 2.818 179.673 176.870 -0.025 0.000 1.083 190 L CA 1.909 56.733 54.840 -0.026 0.000 0.752 190 L CB -0.991 41.055 42.059 -0.022 0.000 0.899 190 L HN 0.449 nan 8.230 nan 0.000 0.433 191 T N -3.509 111.038 114.554 -0.012 0.000 2.867 191 T HA -0.222 4.137 4.350 0.015 0.000 0.268 191 T C 1.742 176.438 174.700 -0.007 0.000 1.057 191 T CA 0.923 63.019 62.100 -0.008 0.000 1.136 191 T CB -0.257 68.612 68.868 0.001 0.000 0.874 191 T HN 0.372 nan 8.240 nan 0.000 0.466 192 Q N 0.872 120.670 119.800 -0.004 0.000 2.291 192 Q HA 0.130 4.479 4.340 0.015 0.000 0.205 192 Q C 2.066 178.068 176.000 0.003 0.000 0.970 192 Q CA 1.075 56.881 55.803 0.006 0.000 0.876 192 Q CB -0.354 28.393 28.738 0.014 0.000 0.935 192 Q HN 0.854 nan 8.270 nan 0.000 0.455 193 I N -4.404 116.146 120.570 -0.033 0.000 3.914 193 I HA 0.419 4.598 4.170 0.015 0.000 0.333 193 I C 0.618 176.660 176.117 -0.126 0.000 1.449 193 I CA 0.058 61.303 61.300 -0.090 0.000 1.135 193 I CB 0.028 37.910 38.000 -0.197 0.000 1.073 193 I HN 0.046 nan 8.210 nan 0.000 0.401 194 G N 1.891 110.658 108.800 -0.055 0.000 2.295 194 G HA2 -0.313 3.656 3.960 0.015 0.000 0.287 194 G HA3 -0.313 3.656 3.960 0.015 0.000 0.287 194 G C 0.064 174.929 174.900 -0.058 0.000 1.055 194 G CA 0.209 45.285 45.100 -0.039 0.000 0.922 194 G HN 0.640 nan 8.290 nan 0.000 0.503 195 C N 1.851 121.113 119.300 -0.063 0.000 2.347 195 C HA 0.870 5.339 4.460 0.015 0.000 0.353 195 C C 1.111 176.086 174.990 -0.025 0.000 1.273 195 C CA 0.495 59.479 59.018 -0.057 0.000 1.861 195 C CB -0.183 27.518 27.740 -0.065 0.000 2.420 195 C HN 1.048 nan 8.230 nan 0.000 0.542 196 T N 4.628 119.174 114.554 -0.013 0.000 2.930 196 T HA 0.657 5.016 4.350 0.015 0.000 0.290 196 T C -0.681 174.032 174.700 0.022 0.000 1.052 196 T CA -0.783 61.320 62.100 0.005 0.000 1.017 196 T CB 1.108 69.980 68.868 0.006 0.000 1.137 196 T HN 0.643 nan 8.240 nan 0.000 0.511 197 L N 1.606 122.858 121.223 0.049 0.000 2.344 197 L HA 0.612 4.961 4.340 0.015 0.000 0.272 197 L C -0.015 176.935 176.870 0.134 0.000 1.035 197 L CA -0.971 53.923 54.840 0.091 0.000 0.807 197 L CB 1.328 43.458 42.059 0.119 0.000 1.237 197 L HN 0.727 nan 8.230 nan 0.000 0.442 198 N N 2.570 121.382 118.700 0.186 0.000 2.324 198 N HA 0.651 5.400 4.740 0.015 0.000 0.285 198 N C -1.369 174.330 175.510 0.315 0.000 1.076 198 N CA -0.284 52.862 53.050 0.161 0.000 0.864 198 N CB 2.991 41.517 38.487 0.065 0.000 1.632 198 N HN 0.459 nan 8.380 nan 0.000 0.478 199 F N 0.000 119.943 119.950 -0.012 0.000 2.286 199 F HA 0.000 4.536 4.527 0.016 0.000 0.279 199 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 199 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574