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 3ecg_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 0.000 177.254 177.300 -0.077 0.000 1.155 101 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 101 P CB 0.000 31.711 31.700 0.018 0.000 0.726 102 Q N 1.296 120.944 119.800 -0.254 0.000 2.305 102 Q HA 0.708 5.052 4.340 0.007 0.000 0.271 102 Q C -1.791 173.967 176.000 -0.404 0.000 1.046 102 Q CA -0.564 55.139 55.803 -0.165 0.000 0.798 102 Q CB 1.310 30.005 28.738 -0.071 0.000 1.286 102 Q HN 0.324 nan 8.270 nan 0.000 0.435 103 F N 1.975 121.938 119.950 0.021 0.000 2.427 103 F HA 0.358 4.888 4.527 0.005 0.000 0.348 103 F C 0.758 176.566 175.800 0.014 0.000 1.125 103 F CA -0.566 57.446 58.000 0.021 0.000 0.989 103 F CB 2.279 41.283 39.000 0.007 0.000 1.165 103 F HN 0.586 nan 8.300 nan 0.000 0.442 104 S N 3.027 118.818 115.700 0.152 0.000 2.575 104 S HA 0.151 4.625 4.470 0.007 0.000 0.215 104 S C 1.236 175.814 174.600 -0.037 0.000 0.966 104 S CA -0.001 58.265 58.200 0.110 0.000 0.911 104 S CB -0.247 63.098 63.200 0.241 0.000 0.780 104 S HN 0.737 nan 8.310 nan 0.000 0.514 105 L N -2.322 118.912 121.223 0.018 0.000 5.044 105 L HA -0.271 4.073 4.340 0.007 0.000 0.412 105 L C 0.843 177.620 176.870 -0.155 0.000 0.971 105 L CA 0.567 55.354 54.840 -0.089 0.000 1.411 105 L CB -1.980 39.974 42.059 -0.176 0.000 1.884 105 L HN 0.439 nan 8.230 nan 0.000 0.631 106 W N 1.568 122.892 121.300 0.039 0.000 2.425 106 W HA -0.038 4.623 4.660 0.001 0.000 0.277 106 W C 1.618 178.152 176.519 0.024 0.000 1.231 106 W CA 1.236 58.596 57.345 0.024 0.000 1.248 106 W CB 0.078 29.548 29.460 0.018 0.000 1.117 106 W HN 0.307 nan 8.180 nan 0.000 0.568 107 K N 0.127 120.661 120.400 0.224 0.000 2.295 107 K HA 0.565 4.889 4.320 0.007 0.000 0.239 107 K C -0.163 176.493 176.600 0.094 0.000 0.991 107 K CA -1.018 55.352 56.287 0.139 0.000 0.845 107 K CB 1.059 33.636 32.500 0.127 0.000 1.197 107 K HN -0.251 nan 8.250 nan 0.000 0.441 108 R N 1.218 121.752 120.500 0.057 0.000 2.585 108 R HA 0.056 4.401 4.340 0.007 0.000 0.275 108 R C -1.926 174.397 176.300 0.038 0.000 1.018 108 R CA -1.192 54.921 56.100 0.021 0.000 1.072 108 R CB -0.083 30.214 30.300 -0.004 0.000 0.953 108 R HN 0.502 nan 8.270 nan 0.000 0.419 109 P HA 0.082 nan 4.420 nan 0.000 0.238 109 P C -0.777 176.404 177.300 -0.198 0.000 1.794 109 P CA 0.016 63.053 63.100 -0.104 0.000 1.088 109 P CB 0.399 31.890 31.700 -0.348 0.000 1.923 110 V N 3.973 123.859 119.914 -0.047 0.000 2.483 110 V HA 0.465 4.589 4.120 0.007 0.000 0.295 110 V C 0.758 176.848 176.094 -0.007 0.000 1.035 110 V CA -0.586 61.672 62.300 -0.071 0.000 0.896 110 V CB 2.041 33.833 31.823 -0.051 0.000 0.986 110 V HN 0.353 nan 8.190 nan 0.000 0.447 111 V N 1.339 121.208 119.914 -0.075 0.000 3.160 111 V HA 0.859 4.983 4.120 0.007 0.000 0.310 111 V C -0.146 175.882 176.094 -0.110 0.000 1.181 111 V CA -0.636 61.647 62.300 -0.029 0.000 1.047 111 V CB 2.064 33.906 31.823 0.031 0.000 1.068 111 V HN 0.862 nan 8.190 nan 0.000 0.441 112 T N -0.506 113.990 114.554 -0.097 0.000 2.928 112 T HA 0.923 5.277 4.350 0.007 0.000 0.284 112 T C -0.094 174.496 174.700 -0.183 0.000 1.008 112 T CA 0.093 62.089 62.100 -0.173 0.000 1.057 112 T CB 1.412 70.172 68.868 -0.180 0.000 1.018 112 T HN 2.143 nan 8.240 nan 0.000 0.493 113 A N 1.246 123.909 122.820 -0.261 0.000 2.593 113 A HA 0.740 5.064 4.320 0.007 0.000 0.290 113 A C -1.957 175.451 177.584 -0.293 0.000 1.126 113 A CA -1.132 50.812 52.037 -0.157 0.000 0.695 113 A CB 1.113 20.114 19.000 0.002 0.000 1.290 113 A HN 0.826 nan 8.150 nan 0.000 0.414 114 Y N -0.409 119.938 120.300 0.079 0.000 2.393 114 Y HA 0.650 5.205 4.550 0.007 0.000 0.341 114 Y C -0.131 175.821 175.900 0.087 0.000 0.988 114 Y CA -0.425 57.711 58.100 0.060 0.000 1.078 114 Y CB 1.909 40.393 38.460 0.040 0.000 1.203 114 Y HN 0.449 nan 8.280 nan 0.000 0.453 115 I N 3.604 124.298 120.570 0.208 0.000 2.382 115 I HA 0.234 4.408 4.170 0.007 0.000 0.285 115 I C -0.421 175.747 176.117 0.086 0.000 1.007 115 I CA -0.675 60.708 61.300 0.137 0.000 1.142 115 I CB 1.308 39.379 38.000 0.119 0.000 1.289 115 I HN 0.665 nan 8.210 nan 0.000 0.453 116 E N 4.834 125.071 120.200 0.062 0.000 2.328 116 E HA -0.268 4.086 4.350 0.007 0.000 0.233 116 E C 1.126 177.749 176.600 0.038 0.000 1.219 116 E CA 1.078 57.494 56.400 0.027 0.000 0.717 116 E CB -1.268 28.426 29.700 -0.010 0.000 1.210 116 E HN 1.216 nan 8.360 nan 0.000 0.381 117 G N -0.286 108.558 108.800 0.073 0.000 2.205 117 G HA2 -0.364 3.600 3.960 0.007 0.000 0.261 117 G HA3 -0.364 3.600 3.960 0.007 0.000 0.261 117 G C 0.174 175.188 174.900 0.190 0.000 0.980 117 G CA 0.616 45.753 45.100 0.061 0.000 0.632 117 G HN 0.362 nan 8.290 nan 0.000 0.533 118 Q N 1.619 121.524 119.800 0.176 0.000 2.296 118 Q HA 0.412 4.756 4.340 0.007 0.000 0.257 118 Q C -2.376 173.704 176.000 0.133 0.000 0.942 118 Q CA -1.837 54.046 55.803 0.135 0.000 0.939 118 Q CB 2.049 30.819 28.738 0.053 0.000 1.198 118 Q HN 0.306 nan 8.270 nan 0.000 0.429 119 P HA 0.091 nan 4.420 nan 0.000 0.280 119 P C -0.829 176.394 177.300 -0.128 0.000 1.244 119 P CA -0.150 62.864 63.100 -0.143 0.000 0.784 119 P CB 1.069 32.694 31.700 -0.124 0.000 0.913 120 V N -0.469 119.330 119.914 -0.192 0.000 3.049 120 V HA 0.525 4.649 4.120 0.007 0.000 0.309 120 V C -0.435 175.537 176.094 -0.204 0.000 1.148 120 V CA -1.283 60.921 62.300 -0.160 0.000 0.990 120 V CB 2.030 33.772 31.823 -0.134 0.000 1.039 120 V HN 0.538 nan 8.190 nan 0.000 0.430 121 E N 1.899 121.995 120.200 -0.173 0.000 2.229 121 E HA 0.616 4.970 4.350 0.007 0.000 0.283 121 E C -0.719 175.740 176.600 -0.236 0.000 1.030 121 E CA -0.573 55.719 56.400 -0.179 0.000 0.836 121 E CB 1.692 31.319 29.700 -0.122 0.000 1.068 121 E HN 1.147 nan 8.360 nan 0.000 0.401 122 V N 2.435 122.161 119.914 -0.313 0.000 2.876 122 V HA 0.561 4.685 4.120 0.007 0.000 0.312 122 V C -1.168 174.732 176.094 -0.324 0.000 1.085 122 V CA -1.221 60.819 62.300 -0.433 0.000 0.945 122 V CB 1.594 32.849 31.823 -0.946 0.000 1.017 122 V HN 0.621 nan 8.190 nan 0.000 0.428 123 L N 4.700 125.768 121.223 -0.257 0.000 2.272 123 L HA 0.593 4.937 4.340 0.007 0.000 0.289 123 L C -0.396 176.374 176.870 -0.168 0.000 1.032 123 L CA -0.319 54.412 54.840 -0.183 0.000 0.810 123 L CB 1.001 42.988 42.059 -0.121 0.000 1.205 123 L HN 0.749 nan 8.230 nan 0.000 0.422 124 L N 5.104 126.207 121.223 -0.199 0.000 2.385 124 L HA 0.299 4.643 4.340 0.007 0.000 0.281 124 L C -0.423 176.377 176.870 -0.117 0.000 1.106 124 L CA -0.021 54.725 54.840 -0.157 0.000 0.856 124 L CB 0.364 42.234 42.059 -0.316 0.000 1.186 124 L HN 0.597 nan 8.230 nan 0.000 0.453 125 D N 1.954 122.325 120.400 -0.049 0.000 2.420 125 D HA 0.100 4.744 4.640 0.007 0.000 0.255 125 D C 1.159 177.443 176.300 -0.026 0.000 1.185 125 D CA -0.368 53.608 54.000 -0.040 0.000 0.904 125 D CB 1.440 42.227 40.800 -0.023 0.000 1.102 125 D HN 0.584 nan 8.370 nan 0.000 0.534 126 T N -0.353 114.179 114.554 -0.036 0.000 3.007 126 T HA 0.006 4.360 4.350 0.007 0.000 0.270 126 T C 1.693 176.380 174.700 -0.022 0.000 1.107 126 T CA 0.740 62.824 62.100 -0.026 0.000 1.118 126 T CB 0.048 68.898 68.868 -0.029 0.000 0.889 126 T HN 0.292 nan 8.240 nan 0.000 0.506 127 G N 0.592 109.377 108.800 -0.025 0.000 2.920 127 G HA2 0.500 4.464 3.960 0.007 0.000 0.208 127 G HA3 0.500 4.464 3.960 0.007 0.000 0.208 127 G C 0.382 175.272 174.900 -0.018 0.000 1.159 127 G CA 0.025 45.111 45.100 -0.023 0.000 0.784 127 G HN 0.828 nan 8.290 nan 0.000 0.535 128 A N 0.280 123.094 122.820 -0.011 0.000 2.303 128 A HA 0.557 4.881 4.320 0.007 0.000 0.320 128 A C 0.569 178.155 177.584 0.002 0.000 1.192 128 A CA -0.524 51.512 52.037 -0.002 0.000 0.821 128 A CB 1.060 20.064 19.000 0.007 0.000 1.188 128 A HN 0.028 nan 8.150 nan 0.000 0.492 129 D N 0.856 121.258 120.400 0.003 0.000 2.144 129 D HA -0.037 4.607 4.640 0.007 0.000 0.200 129 D C 0.037 176.341 176.300 0.006 0.000 0.978 129 D CA 1.515 55.517 54.000 0.004 0.000 0.833 129 D CB 0.247 41.052 40.800 0.007 0.000 0.961 129 D HN 0.621 nan 8.370 nan 0.000 0.470 130 D N -0.526 119.882 120.400 0.014 0.000 2.414 130 D HA 0.346 4.990 4.640 0.007 0.000 0.241 130 D C -0.557 175.763 176.300 0.034 0.000 1.008 130 D CA -0.443 53.568 54.000 0.018 0.000 1.001 130 D CB 1.770 42.585 40.800 0.025 0.000 1.277 130 D HN -0.273 nan 8.370 nan 0.000 0.538 131 S N 0.295 116.018 115.700 0.040 0.000 2.456 131 S HA 0.542 5.017 4.470 0.007 0.000 0.316 131 S C -0.061 174.601 174.600 0.104 0.000 1.089 131 S CA -0.648 57.607 58.200 0.092 0.000 1.101 131 S CB 0.619 63.841 63.200 0.037 0.000 0.995 131 S HN 0.217 nan 8.310 nan 0.000 0.468 132 I N 3.137 123.775 120.570 0.113 0.000 2.466 132 I HA 0.550 4.724 4.170 0.007 0.000 0.289 132 I C -0.996 175.168 176.117 0.079 0.000 1.026 132 I CA -0.932 60.417 61.300 0.082 0.000 1.078 132 I CB 1.871 39.900 38.000 0.049 0.000 1.249 132 I HN 0.231 nan 8.210 nan 0.000 0.429 133 V N 4.387 124.344 119.914 0.072 0.000 2.638 133 V HA 0.675 4.799 4.120 0.007 0.000 0.306 133 V C 0.108 176.216 176.094 0.024 0.000 1.052 133 V CA -0.591 61.737 62.300 0.047 0.000 0.885 133 V CB 1.909 33.776 31.823 0.075 0.000 0.999 133 V HN 0.866 nan 8.190 nan 0.000 0.424 134 A N 2.647 125.468 122.820 0.002 0.000 2.303 134 A HA 0.791 5.116 4.320 0.007 0.000 0.317 134 A C 1.245 178.823 177.584 -0.011 0.000 1.149 134 A CA 0.364 52.399 52.037 -0.004 0.000 0.822 134 A CB 0.857 19.851 19.000 -0.010 0.000 1.131 134 A HN 2.205 nan 8.150 nan 0.000 0.493 135 G N 0.357 109.150 108.800 -0.011 0.000 2.253 135 G HA2 -0.230 3.734 3.960 0.007 0.000 0.251 135 G HA3 -0.230 3.734 3.960 0.007 0.000 0.251 135 G C 0.440 175.329 174.900 -0.017 0.000 0.998 135 G CA 0.399 45.491 45.100 -0.014 0.000 0.621 135 G HN 1.831 nan 8.290 nan 0.000 0.524 136 I N -1.099 119.458 120.570 -0.023 0.000 2.720 136 I HA 0.737 4.911 4.170 0.007 0.000 0.287 136 I C -0.113 175.969 176.117 -0.057 0.000 1.090 136 I CA -0.602 60.676 61.300 -0.036 0.000 1.384 136 I CB 0.902 38.879 38.000 -0.038 0.000 1.420 136 I HN 0.104 nan 8.210 nan 0.000 0.575 137 E N 5.133 125.293 120.200 -0.067 0.000 2.141 137 E HA 0.370 4.724 4.350 0.007 0.000 0.259 137 E C -0.214 176.303 176.600 -0.138 0.000 0.883 137 E CA -0.323 56.035 56.400 -0.071 0.000 0.744 137 E CB 1.887 31.572 29.700 -0.025 0.000 1.150 137 E HN 0.649 nan 8.360 nan 0.000 0.420 138 L N 2.265 123.314 121.223 -0.289 0.000 2.693 138 L HA 0.346 4.690 4.340 0.007 0.000 0.235 138 L C 0.935 177.675 176.870 -0.217 0.000 1.127 138 L CA 0.009 54.562 54.840 -0.478 0.000 0.914 138 L CB 0.084 41.433 42.059 -1.183 0.000 1.193 138 L HN 0.780 nan 8.230 nan 0.000 0.502 139 G N 0.598 109.427 108.800 0.048 0.000 2.500 139 G HA2 -0.251 3.713 3.960 0.007 0.000 0.209 139 G HA3 -0.251 3.713 3.960 0.007 0.000 0.209 139 G C -0.104 175.065 174.900 0.448 0.000 1.283 139 G CA -0.217 45.006 45.100 0.206 0.000 0.960 139 G HN 0.093 nan 8.290 nan 0.000 0.528 140 N N 0.740 119.643 118.700 0.339 0.000 2.236 140 N HA 0.078 4.822 4.740 0.007 0.000 0.196 140 N C 0.730 176.298 175.510 0.097 0.000 1.114 140 N CA 0.338 53.564 53.050 0.292 0.000 0.859 140 N CB 0.176 38.739 38.487 0.126 0.000 0.982 140 N HN 0.503 nan 8.380 nan 0.000 0.493 141 N N 1.338 120.169 118.700 0.218 0.000 3.034 141 N HA 0.023 4.767 4.740 0.007 0.000 0.265 141 N C -1.320 174.200 175.510 0.017 0.000 1.166 141 N CA -0.374 52.715 53.050 0.066 0.000 1.081 141 N CB -0.516 38.042 38.487 0.118 0.000 1.378 141 N HN 0.149 nan 8.380 nan 0.000 0.520 142 Y N -1.098 119.078 120.300 -0.207 0.000 2.615 142 Y HA 0.698 5.252 4.550 0.007 0.000 0.341 142 Y C -0.645 175.115 175.900 -0.235 0.000 1.089 142 Y CA -1.492 56.347 58.100 -0.433 0.000 1.049 142 Y CB 0.674 38.612 38.460 -0.869 0.000 1.296 142 Y HN 0.049 nan 8.280 nan 0.000 0.470 143 S N 2.747 118.436 115.700 -0.020 0.000 2.503 143 S HA 0.674 5.148 4.470 0.007 0.000 0.301 143 S C -2.968 171.700 174.600 0.112 0.000 1.087 143 S CA -1.955 56.249 58.200 0.007 0.000 1.042 143 S CB 1.325 64.508 63.200 -0.028 0.000 1.043 143 S HN 0.587 nan 8.310 nan 0.000 0.489 144 P HA 0.328 nan 4.420 nan 0.000 0.271 144 P C -1.236 176.084 177.300 0.033 0.000 1.216 144 P CA -0.346 62.805 63.100 0.084 0.000 0.776 144 P CB 0.443 32.187 31.700 0.074 0.000 0.881 145 K N 2.671 123.085 120.400 0.023 0.000 2.464 145 K HA 0.532 4.856 4.320 0.007 0.000 0.253 145 K C -0.295 176.325 176.600 0.033 0.000 0.933 145 K CA -0.814 55.486 56.287 0.022 0.000 0.801 145 K CB 2.317 34.829 32.500 0.021 0.000 1.271 145 K HN 0.445 nan 8.250 nan 0.000 0.430 146 I N 1.879 122.473 120.570 0.040 0.000 2.336 146 I HA 0.328 4.502 4.170 0.007 0.000 0.292 146 I C -0.353 175.842 176.117 0.131 0.000 0.991 146 I CA -1.078 60.266 61.300 0.072 0.000 1.227 146 I CB 1.637 39.646 38.000 0.016 0.000 1.366 146 I HN 0.009 nan 8.210 nan 0.000 0.466 147 V N 4.941 124.961 119.914 0.177 0.000 2.588 147 V HA 0.652 4.776 4.120 0.007 0.000 0.304 147 V C 0.339 176.538 176.094 0.175 0.000 1.042 147 V CA -0.535 61.856 62.300 0.152 0.000 0.877 147 V CB 1.856 33.723 31.823 0.074 0.000 0.996 147 V HN 0.883 nan 8.190 nan 0.000 0.425 148 G N 2.171 111.014 108.800 0.072 0.000 2.379 148 G HA2 0.726 4.690 3.960 0.007 0.000 0.327 148 G HA3 0.726 4.690 3.960 0.007 0.000 0.327 148 G C -0.129 174.616 174.900 -0.258 0.000 1.145 148 G CA -0.002 44.895 45.100 -0.338 0.000 0.905 148 G HN 1.058 nan 8.290 nan 0.000 0.466 149 G N 0.264 108.881 108.800 -0.305 0.000 3.211 149 G HA2 0.430 4.394 3.960 0.007 0.000 0.262 149 G HA3 0.430 4.394 3.960 0.007 0.000 0.262 149 G C 0.851 175.633 174.900 -0.196 0.000 1.352 149 G CA -0.651 44.338 45.100 -0.184 0.000 1.004 149 G HN 0.600 nan 8.290 nan 0.000 0.559 150 I N -0.107 120.388 120.570 -0.125 0.000 2.335 150 I HA -0.039 4.136 4.170 0.007 0.000 0.251 150 I C 2.174 178.224 176.117 -0.111 0.000 1.129 150 I CA 1.852 63.090 61.300 -0.104 0.000 1.402 150 I CB 0.141 38.099 38.000 -0.069 0.000 1.069 150 I HN 0.495 nan 8.210 nan 0.000 0.424 151 G N -0.510 108.221 108.800 -0.115 0.000 3.126 151 G HA2 0.501 4.465 3.960 0.007 0.000 0.224 151 G HA3 0.501 4.465 3.960 0.007 0.000 0.224 151 G C 0.461 175.291 174.900 -0.117 0.000 1.142 151 G CA 0.456 45.500 45.100 -0.093 0.000 0.759 151 G HN 0.667 nan 8.290 nan 0.000 0.550 152 G N -0.679 107.982 108.800 -0.232 0.000 2.260 152 G HA2 0.208 4.172 3.960 0.007 0.000 0.250 152 G HA3 0.208 4.172 3.960 0.007 0.000 0.250 152 G C -1.322 173.293 174.900 -0.474 0.000 1.340 152 G CA -1.062 43.854 45.100 -0.306 0.000 1.056 152 G HN 0.186 nan 8.290 nan 0.000 0.471 153 F N 0.739 120.688 119.950 -0.002 0.000 2.538 153 F HA 0.826 5.358 4.527 0.008 0.000 0.325 153 F C 0.811 176.610 175.800 -0.002 0.000 1.066 153 F CA -0.647 57.352 58.000 -0.001 0.000 0.946 153 F CB 2.084 41.083 39.000 -0.001 0.000 1.199 153 F HN 0.631 nan 8.300 nan 0.000 0.473 154 I N -0.711 119.973 120.570 0.190 0.000 2.828 154 I HA 0.603 4.777 4.170 0.007 0.000 0.302 154 I C -1.110 175.067 176.117 0.099 0.000 1.101 154 I CA -1.099 60.265 61.300 0.108 0.000 1.031 154 I CB 1.967 39.999 38.000 0.054 0.000 1.231 154 I HN 0.311 nan 8.210 nan 0.000 0.427 155 N N 2.708 121.444 118.700 0.061 0.000 2.529 155 N HA 0.490 5.235 4.740 0.007 0.000 0.278 155 N C -0.364 175.158 175.510 0.020 0.000 1.146 155 N CA -0.017 53.056 53.050 0.038 0.000 0.980 155 N CB 1.572 40.073 38.487 0.024 0.000 1.124 155 N HN 0.888 nan 8.380 nan 0.000 0.458 156 T N -2.088 112.472 114.554 0.009 0.000 2.901 156 T HA 0.520 4.875 4.350 0.007 0.000 0.293 156 T C -0.555 174.109 174.700 -0.061 0.000 1.084 156 T CA -1.002 61.091 62.100 -0.013 0.000 1.008 156 T CB 1.700 70.577 68.868 0.014 0.000 1.170 156 T HN 0.201 nan 8.240 nan 0.000 0.509 157 K N 1.402 121.727 120.400 -0.126 0.000 2.263 157 K HA 0.358 4.682 4.320 0.007 0.000 0.272 157 K C -0.370 176.105 176.600 -0.208 0.000 1.033 157 K CA -0.549 55.556 56.287 -0.304 0.000 0.884 157 K CB 1.567 33.663 32.500 -0.672 0.000 1.107 157 K HN 0.673 nan 8.250 nan 0.000 0.460 158 E N 3.692 123.784 120.200 -0.180 0.000 2.146 158 E HA 0.142 4.496 4.350 0.007 0.000 0.282 158 E C -1.313 175.156 176.600 -0.219 0.000 0.989 158 E CA -0.589 55.753 56.400 -0.098 0.000 0.799 158 E CB 0.612 30.297 29.700 -0.025 0.000 1.088 158 E HN 0.391 nan 8.360 nan 0.000 0.397 159 Y N 3.195 123.536 120.300 0.068 0.000 2.341 159 Y HA 0.335 4.889 4.550 0.007 0.000 0.338 159 Y C 0.256 176.178 175.900 0.037 0.000 0.965 159 Y CA -0.824 57.317 58.100 0.068 0.000 1.108 159 Y CB 1.545 40.041 38.460 0.061 0.000 1.180 159 Y HN 0.276 nan 8.280 nan 0.000 0.458 160 K N 1.170 121.663 120.400 0.154 0.000 2.095 160 K HA 0.248 4.572 4.320 0.007 0.000 0.252 160 K C 0.060 176.710 176.600 0.084 0.000 0.977 160 K CA -0.967 55.373 56.287 0.089 0.000 0.900 160 K CB 0.848 33.378 32.500 0.050 0.000 1.060 160 K HN 0.703 nan 8.250 nan 0.000 0.449 161 N N 0.131 118.860 118.700 0.047 0.000 2.740 161 N HA -0.161 4.583 4.740 0.007 0.000 0.248 161 N C -1.348 174.182 175.510 0.034 0.000 1.062 161 N CA 0.281 53.350 53.050 0.032 0.000 0.704 161 N CB -1.010 37.496 38.487 0.031 0.000 0.968 161 N HN 0.281 nan 8.380 nan 0.000 0.547 162 V N 0.672 120.605 119.914 0.032 0.000 2.546 162 V HA 0.175 4.299 4.120 0.007 0.000 0.284 162 V C 0.957 177.053 176.094 0.004 0.000 1.050 162 V CA -0.534 61.778 62.300 0.021 0.000 0.981 162 V CB 1.460 33.297 31.823 0.023 0.000 0.990 162 V HN 0.192 nan 8.190 nan 0.000 0.474 163 E N 4.278 124.484 120.200 0.009 0.000 2.324 163 E HA 0.361 4.715 4.350 0.007 0.000 0.271 163 E C -0.952 175.665 176.600 0.029 0.000 1.028 163 E CA 0.011 56.419 56.400 0.013 0.000 0.890 163 E CB 0.999 30.707 29.700 0.014 0.000 1.004 163 E HN 0.467 nan 8.360 nan 0.000 0.431 164 I N 2.851 123.437 120.570 0.026 0.000 2.466 164 I HA 0.178 4.353 4.170 0.007 0.000 0.289 164 I C -0.234 175.939 176.117 0.093 0.000 1.026 164 I CA -0.391 60.944 61.300 0.058 0.000 1.078 164 I CB 1.778 39.746 38.000 -0.053 0.000 1.249 164 I HN 0.316 nan 8.210 nan 0.000 0.429 165 E N 5.640 125.945 120.200 0.175 0.000 2.165 165 E HA 0.693 5.047 4.350 0.007 0.000 0.266 165 E C -1.352 175.386 176.600 0.230 0.000 0.889 165 E CA -0.639 55.876 56.400 0.191 0.000 0.756 165 E CB 3.121 32.953 29.700 0.221 0.000 1.131 165 E HN 0.297 nan 8.360 nan 0.000 0.411 166 V N 4.736 124.761 119.914 0.186 0.000 3.000 166 V HA 0.183 4.307 4.120 0.007 0.000 0.300 166 V C -0.566 175.617 176.094 0.147 0.000 1.251 166 V CA -0.596 61.816 62.300 0.187 0.000 0.972 166 V CB 1.505 33.504 31.823 0.294 0.000 1.065 166 V HN 0.877 nan 8.190 nan 0.000 0.431 167 L N 6.197 127.502 121.223 0.136 0.000 3.678 167 L HA -0.207 4.137 4.340 0.007 0.000 0.425 167 L C 0.926 177.857 176.870 0.102 0.000 1.240 167 L CA 0.906 55.823 54.840 0.129 0.000 0.876 167 L CB -1.277 40.876 42.059 0.157 0.000 1.766 167 L HN 1.018 nan 8.230 nan 0.000 0.917 168 N N -1.474 117.284 118.700 0.097 0.000 2.828 168 N HA -0.167 4.577 4.740 0.007 0.000 0.248 168 N C 0.194 175.745 175.510 0.069 0.000 1.044 168 N CA 1.793 54.890 53.050 0.078 0.000 0.851 168 N CB -0.466 38.057 38.487 0.061 0.000 1.136 168 N HN 0.651 nan 8.380 nan 0.000 0.572 169 K N 0.520 120.966 120.400 0.076 0.000 2.281 169 K HA 0.513 4.837 4.320 0.007 0.000 0.242 169 K C 0.010 176.647 176.600 0.062 0.000 0.971 169 K CA -0.605 55.718 56.287 0.060 0.000 0.834 169 K CB 2.284 34.817 32.500 0.055 0.000 1.181 169 K HN -0.066 nan 8.250 nan 0.000 0.435 170 K N 1.810 122.236 120.400 0.042 0.000 2.376 170 K HA 0.386 4.710 4.320 0.007 0.000 0.257 170 K C -1.111 175.499 176.600 0.016 0.000 0.939 170 K CA -0.665 55.643 56.287 0.035 0.000 0.809 170 K CB 1.454 33.971 32.500 0.027 0.000 1.121 170 K HN 0.496 nan 8.250 nan 0.000 0.425 171 V N 0.325 120.242 119.914 0.004 0.000 3.130 171 V HA 0.664 4.788 4.120 0.007 0.000 0.310 171 V C -1.107 174.973 176.094 -0.023 0.000 1.158 171 V CA -1.183 61.108 62.300 -0.016 0.000 1.029 171 V CB 1.986 33.787 31.823 -0.036 0.000 1.057 171 V HN 0.738 nan 8.190 nan 0.000 0.436 172 R N 1.265 121.750 120.500 -0.025 0.000 2.387 172 R HA 0.891 5.235 4.340 0.007 0.000 0.314 172 R C -0.458 175.820 176.300 -0.036 0.000 0.958 172 R CA -0.029 56.058 56.100 -0.022 0.000 0.846 172 R CB 1.791 32.086 30.300 -0.008 0.000 1.147 172 R HN 1.251 nan 8.270 nan 0.000 0.447 173 A N 1.586 124.379 122.820 -0.045 0.000 2.602 173 A HA 0.526 4.850 4.320 0.007 0.000 0.290 173 A C -0.856 176.710 177.584 -0.030 0.000 1.114 173 A CA -0.703 51.300 52.037 -0.057 0.000 0.683 173 A CB 1.785 20.713 19.000 -0.120 0.000 1.281 173 A HN 0.485 nan 8.150 nan 0.000 0.416 174 T N 1.843 116.384 114.554 -0.021 0.000 2.832 174 T HA 0.501 4.855 4.350 0.007 0.000 0.296 174 T C -0.208 174.502 174.700 0.018 0.000 0.968 174 T CA 0.293 62.404 62.100 0.018 0.000 1.107 174 T CB -0.047 68.832 68.868 0.018 0.000 0.916 174 T HN 0.359 nan 8.240 nan 0.000 0.517 175 I N 4.159 124.775 120.570 0.078 0.000 2.465 175 I HA 0.362 4.536 4.170 0.007 0.000 0.291 175 I C -0.189 176.031 176.117 0.172 0.000 1.014 175 I CA -0.959 60.399 61.300 0.098 0.000 1.093 175 I CB 1.922 39.978 38.000 0.092 0.000 1.267 175 I HN 0.466 nan 8.210 nan 0.000 0.431 176 M N 5.383 125.062 119.600 0.131 0.000 2.157 176 M HA 0.321 4.805 4.480 0.007 0.000 0.354 176 M C 0.267 176.644 176.300 0.127 0.000 1.170 176 M CA -0.512 54.861 55.300 0.121 0.000 1.060 176 M CB 0.939 33.580 32.600 0.069 0.000 1.615 176 M HN 0.587 nan 8.290 nan 0.000 0.460 177 T N 0.274 114.917 114.554 0.150 0.000 2.867 177 T HA 0.921 5.276 4.350 0.007 0.000 0.282 177 T C 0.236 174.958 174.700 0.037 0.000 1.000 177 T CA -0.376 61.780 62.100 0.093 0.000 1.042 177 T CB 2.078 71.008 68.868 0.104 0.000 0.973 177 T HN 0.957 nan 8.240 nan 0.000 0.465 178 G N 1.122 109.935 108.800 0.021 0.000 2.321 178 G HA2 0.350 4.315 3.960 0.007 0.000 0.296 178 G HA3 0.350 4.315 3.960 0.007 0.000 0.296 178 G C -1.709 173.194 174.900 0.006 0.000 1.287 178 G CA -0.795 44.309 45.100 0.007 0.000 0.846 178 G HN 0.684 nan 8.290 nan 0.000 0.508 179 D N 0.755 121.157 120.400 0.004 0.000 2.619 179 D HA 0.453 5.098 4.640 0.007 0.000 0.224 179 D C 0.369 176.668 176.300 -0.002 0.000 1.133 179 D CA 0.202 54.202 54.000 0.001 0.000 1.017 179 D CB 0.146 40.947 40.800 0.002 0.000 1.077 179 D HN 0.414 nan 8.370 nan 0.000 0.503 180 T N 1.708 116.260 114.554 -0.003 0.000 2.837 180 T HA 0.354 4.708 4.350 0.007 0.000 0.285 180 T C -1.373 173.317 174.700 -0.016 0.000 0.984 180 T CA -1.810 60.284 62.100 -0.010 0.000 1.049 180 T CB 1.452 70.316 68.868 -0.006 0.000 0.947 180 T HN 0.137 nan 8.240 nan 0.000 0.472 181 P HA 0.220 nan 4.420 nan 0.000 0.229 181 P C -0.096 177.186 177.300 -0.030 0.000 1.160 181 P CA 0.620 63.706 63.100 -0.023 0.000 0.777 181 P CB 0.275 31.961 31.700 -0.023 0.000 0.814 182 I N 0.164 120.714 120.570 -0.034 0.000 2.569 182 I HA 0.239 4.414 4.170 0.007 0.000 0.290 182 I C -0.384 175.702 176.117 -0.052 0.000 1.088 182 I CA -1.080 60.191 61.300 -0.047 0.000 1.047 182 I CB 1.964 39.934 38.000 -0.050 0.000 1.237 182 I HN -0.289 nan 8.210 nan 0.000 0.421 183 N N 6.996 125.652 118.700 -0.073 0.000 2.497 183 N HA 0.436 5.180 4.740 0.007 0.000 0.268 183 N C -0.680 174.768 175.510 -0.105 0.000 1.171 183 N CA 0.033 53.036 53.050 -0.080 0.000 0.948 183 N CB 1.114 39.531 38.487 -0.117 0.000 1.069 183 N HN 0.519 nan 8.380 nan 0.000 0.460 184 I N -1.786 118.767 120.570 -0.028 0.000 2.498 184 I HA 0.500 4.674 4.170 0.007 0.000 0.290 184 I C -0.988 175.251 176.117 0.204 0.000 1.032 184 I CA -0.893 60.412 61.300 0.007 0.000 1.073 184 I CB 1.541 39.548 38.000 0.012 0.000 1.251 184 I HN 0.204 nan 8.210 nan 0.000 0.426 185 F N 4.409 124.328 119.950 -0.051 0.000 2.334 185 F HA 0.566 5.097 4.527 0.006 0.000 0.367 185 F C 1.136 176.907 175.800 -0.049 0.000 1.115 185 F CA -0.825 57.147 58.000 -0.045 0.000 1.116 185 F CB 1.914 40.883 39.000 -0.052 0.000 1.230 185 F HN 0.785 nan 8.300 nan 0.000 0.484 186 G N 2.939 111.814 108.800 0.125 0.000 2.531 186 G HA2 0.244 4.208 3.960 0.007 0.000 0.281 186 G HA3 0.244 4.208 3.960 0.007 0.000 0.281 186 G C 0.751 175.658 174.900 0.012 0.000 1.382 186 G CA -0.640 44.487 45.100 0.046 0.000 1.045 186 G HN 0.643 nan 8.290 nan 0.000 0.533 187 R N 0.221 120.721 120.500 0.000 0.000 2.152 187 R HA -0.115 4.229 4.340 0.007 0.000 0.232 187 R C 2.420 178.707 176.300 -0.021 0.000 1.117 187 R CA 1.264 57.358 56.100 -0.009 0.000 0.981 187 R CB -0.180 30.116 30.300 -0.007 0.000 0.870 187 R HN 0.691 nan 8.270 nan 0.000 0.451 188 N N 1.412 120.095 118.700 -0.028 0.000 2.149 188 N HA -0.211 4.533 4.740 0.007 0.000 0.188 188 N C 1.603 177.070 175.510 -0.072 0.000 1.019 188 N CA 1.619 54.643 53.050 -0.043 0.000 0.857 188 N CB -0.287 38.175 38.487 -0.040 0.000 0.997 188 N HN 0.292 nan 8.380 nan 0.000 0.426 189 I N 0.494 120.998 120.570 -0.109 0.000 2.585 189 I HA -0.044 4.130 4.170 0.007 0.000 0.254 189 I C 2.315 178.383 176.117 -0.082 0.000 1.129 189 I CA 0.223 61.424 61.300 -0.165 0.000 1.455 189 I CB -0.058 37.707 38.000 -0.393 0.000 1.111 189 I HN -0.003 nan 8.210 nan 0.000 0.433 190 L N 0.553 121.754 121.223 -0.036 0.000 2.042 190 L HA -0.210 4.134 4.340 0.007 0.000 0.210 190 L C 2.823 179.688 176.870 -0.008 0.000 1.076 190 L CA 2.042 56.878 54.840 -0.007 0.000 0.749 190 L CB -1.353 40.706 42.059 -0.001 0.000 0.893 190 L HN 0.421 nan 8.230 nan 0.000 0.432 191 T N -2.325 112.220 114.554 -0.015 0.000 2.821 191 T HA -0.096 4.258 4.350 0.007 0.000 0.267 191 T C 1.989 176.682 174.700 -0.012 0.000 1.046 191 T CA 0.897 62.991 62.100 -0.010 0.000 1.139 191 T CB -0.381 68.480 68.868 -0.011 0.000 0.871 191 T HN 0.313 nan 8.240 nan 0.000 0.454 192 A N 1.545 124.349 122.820 -0.026 0.000 1.972 192 A HA 0.192 4.517 4.320 0.007 0.000 0.219 192 A C 2.353 179.929 177.584 -0.013 0.000 1.169 192 A CA 1.148 53.170 52.037 -0.026 0.000 0.635 192 A CB -0.831 18.140 19.000 -0.048 0.000 0.810 192 A HN 0.568 nan 8.150 nan 0.000 0.446 193 L N -1.583 119.637 121.223 -0.006 0.000 2.418 193 L HA 0.162 4.506 4.340 0.007 0.000 0.218 193 L C 1.641 178.526 176.870 0.024 0.000 1.125 193 L CA 0.594 55.443 54.840 0.016 0.000 0.835 193 L CB -0.236 41.842 42.059 0.032 0.000 0.953 193 L HN 0.581 nan 8.230 nan 0.000 0.454 194 G N 0.090 108.900 108.800 0.017 0.000 2.142 194 G HA2 -0.253 3.711 3.960 0.007 0.000 0.225 194 G HA3 -0.253 3.711 3.960 0.007 0.000 0.225 194 G C 0.158 175.075 174.900 0.029 0.000 1.015 194 G CA -0.190 44.923 45.100 0.021 0.000 0.716 194 G HN 0.168 nan 8.290 nan 0.000 0.508 195 M N 0.715 120.332 119.600 0.029 0.000 2.291 195 M HA 0.586 5.070 4.480 0.007 0.000 0.324 195 M C 0.755 177.072 176.300 0.028 0.000 1.148 195 M CA 0.112 55.436 55.300 0.039 0.000 1.104 195 M CB 1.637 34.261 32.600 0.039 0.000 1.483 195 M HN 0.663 nan 8.290 nan 0.000 0.467 196 S N 1.331 117.052 115.700 0.034 0.000 2.588 196 S HA 0.737 5.211 4.470 0.007 0.000 0.275 196 S C -1.376 173.241 174.600 0.027 0.000 1.130 196 S CA -1.059 57.156 58.200 0.024 0.000 0.855 196 S CB 1.868 65.082 63.200 0.023 0.000 1.116 196 S HN 0.580 nan 8.310 nan 0.000 0.472 197 L N 2.009 123.240 121.223 0.014 0.000 2.307 197 L HA 0.712 5.056 4.340 0.007 0.000 0.284 197 L C -1.109 175.766 176.870 0.008 0.000 1.023 197 L CA -0.045 54.800 54.840 0.009 0.000 0.810 197 L CB 0.955 43.012 42.059 -0.004 0.000 1.231 197 L HN 0.935 nan 8.230 nan 0.000 0.423 198 N N 4.331 123.036 118.700 0.009 0.000 2.284 198 N HA 0.783 5.527 4.740 0.007 0.000 0.289 198 N C -1.602 173.909 175.510 0.003 0.000 1.179 198 N CA -0.696 52.360 53.050 0.009 0.000 0.774 198 N CB 2.225 40.722 38.487 0.017 0.000 1.548 198 N HN 0.539 nan 8.380 nan 0.000 0.473 199 L N 0.000 121.224 121.223 0.002 0.000 2.949 199 L HA 0.000 4.344 4.340 0.007 0.000 0.249 199 L CA 0.000 54.841 54.840 0.001 0.000 0.813 199 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502