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 1he1_1_A DATA FIRST_RESID 95 DATA SEQUENCE ASSAVVFKQM VLQQALPMTL KGLDKASELA TLTPEGLARE HSRLASGDGA DATA SEQUENCE LRSLSTALAG IRAGSQVEES RIQAGRLLER SIGGIALQQW GTTGGAASQL DATA SEQUENCE VLDASPELRR EITDQLHQVM SEVALLRQAV ESEVS 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 95 A HA 0.000 nan 4.320 nan 0.000 0.244 95 A C 0.000 177.597 177.584 0.022 0.000 1.274 95 A CA 0.000 52.045 52.037 0.014 0.000 0.836 95 A CB 0.000 19.007 19.000 0.011 0.000 0.831 96 S N 0.834 116.546 115.700 0.020 0.000 2.461 96 S HA -0.092 4.378 4.470 0.001 0.000 0.228 96 S C 1.729 176.349 174.600 0.034 0.000 1.005 96 S CA 1.693 59.908 58.200 0.024 0.000 0.942 96 S CB -0.441 62.770 63.200 0.018 0.000 0.776 96 S HN 1.938 nan 8.310 nan 0.000 0.514 97 S N 1.816 117.537 115.700 0.034 0.000 2.489 97 S HA 0.298 4.768 4.470 0.001 0.000 0.228 97 S C 1.951 176.601 174.600 0.083 0.000 0.995 97 S CA 0.423 58.652 58.200 0.049 0.000 0.934 97 S CB -0.579 62.639 63.200 0.030 0.000 0.771 97 S HN 0.711 nan 8.310 nan 0.000 0.522 98 A N 1.970 124.834 122.820 0.072 0.000 1.969 98 A HA 0.090 4.411 4.320 0.001 0.000 0.218 98 A C 2.424 180.085 177.584 0.129 0.000 1.169 98 A CA 1.438 53.540 52.037 0.108 0.000 0.635 98 A CB -1.008 18.033 19.000 0.069 0.000 0.810 98 A HN 1.032 nan 8.150 nan 0.000 0.445 99 V N -2.567 117.396 119.914 0.081 0.000 2.591 99 V HA -0.081 4.040 4.120 0.001 0.000 0.249 99 V C 2.045 178.173 176.094 0.056 0.000 1.053 99 V CA 1.915 64.250 62.300 0.057 0.000 1.068 99 V CB -0.785 31.059 31.823 0.035 0.000 0.689 99 V HN 0.173 nan 8.190 nan 0.000 0.462 100 V N 0.008 119.968 119.914 0.077 0.000 2.307 100 V HA -0.150 3.970 4.120 0.001 0.000 0.245 100 V C 2.355 178.508 176.094 0.099 0.000 1.045 100 V CA 2.593 64.937 62.300 0.072 0.000 1.024 100 V CB -0.954 30.915 31.823 0.077 0.000 0.651 100 V HN 0.614 nan 8.190 nan 0.000 0.449 101 F N 1.510 121.461 119.950 0.002 0.000 2.095 101 F HA -0.202 4.326 4.527 0.001 0.000 0.298 101 F C 2.516 178.318 175.800 0.002 0.000 1.104 101 F CA 2.344 60.345 58.000 0.002 0.000 1.232 101 F CB -0.434 38.566 39.000 0.002 0.000 0.987 101 F HN 0.030 nan 8.300 nan 0.000 0.475 102 K N -0.209 120.163 120.400 -0.048 0.000 2.063 102 K HA -0.297 4.023 4.320 0.001 0.000 0.208 102 K C 2.201 178.704 176.600 -0.162 0.000 1.048 102 K CA 1.851 58.052 56.287 -0.144 0.000 0.928 102 K CB -0.335 32.156 32.500 -0.014 0.000 0.713 102 K HN 0.277 nan 8.250 nan 0.000 0.442 103 Q N 0.586 120.332 119.800 -0.090 0.000 2.079 103 Q HA -0.052 4.289 4.340 0.001 0.000 0.200 103 Q C 1.992 177.928 176.000 -0.106 0.000 0.974 103 Q CA 1.816 57.576 55.803 -0.073 0.000 0.840 103 Q CB -0.074 28.646 28.738 -0.031 0.000 0.898 103 Q HN 0.385 nan 8.270 nan 0.000 0.430 104 M N -1.395 118.122 119.600 -0.138 0.000 2.117 104 M HA -0.176 4.304 4.480 0.001 0.000 0.262 104 M C 1.978 178.153 176.300 -0.208 0.000 1.065 104 M CA 1.191 56.405 55.300 -0.143 0.000 1.114 104 M CB -0.212 32.317 32.600 -0.119 0.000 1.361 104 M HN 0.054 nan 8.290 nan 0.000 0.408 105 V N 0.726 120.421 119.914 -0.365 0.000 2.295 105 V HA -0.258 3.863 4.120 0.001 0.000 0.246 105 V C 2.282 178.268 176.094 -0.181 0.000 1.049 105 V CA 1.675 63.774 62.300 -0.335 0.000 1.024 105 V CB -0.656 30.873 31.823 -0.489 0.000 0.648 105 V HN 0.459 nan 8.190 nan 0.000 0.447 106 L N -0.496 120.637 121.223 -0.151 0.000 2.079 106 L HA -0.264 4.077 4.340 0.001 0.000 0.210 106 L C 2.688 179.517 176.870 -0.069 0.000 1.081 106 L CA 1.669 56.455 54.840 -0.090 0.000 0.752 106 L CB -0.596 41.421 42.059 -0.070 0.000 0.896 106 L HN 0.412 nan 8.230 nan 0.000 0.433 107 Q N -0.731 119.026 119.800 -0.072 0.000 2.119 107 Q HA -0.264 4.077 4.340 0.001 0.000 0.201 107 Q C 2.187 178.159 176.000 -0.047 0.000 0.972 107 Q CA 1.272 57.045 55.803 -0.050 0.000 0.847 107 Q CB -0.100 28.611 28.738 -0.045 0.000 0.903 107 Q HN 0.338 nan 8.270 nan 0.000 0.433 108 Q N 0.571 120.334 119.800 -0.062 0.000 2.226 108 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 108 Q C 1.620 177.595 176.000 -0.041 0.000 0.975 108 Q CA 1.443 57.216 55.803 -0.050 0.000 0.866 108 Q CB -0.163 28.536 28.738 -0.065 0.000 0.915 108 Q HN 0.381 nan 8.270 nan 0.000 0.440 109 A N -0.589 122.203 122.820 -0.046 0.000 2.167 109 A HA -0.015 4.306 4.320 0.001 0.000 0.214 109 A C 1.760 179.329 177.584 -0.025 0.000 1.151 109 A CA 0.445 52.462 52.037 -0.034 0.000 0.735 109 A CB -0.442 18.535 19.000 -0.038 0.000 0.802 109 A HN 0.427 nan 8.150 nan 0.000 0.467 110 L N 0.558 121.767 121.223 -0.024 0.000 1.997 110 L HA -0.122 4.219 4.340 0.001 0.000 0.216 110 L C -0.693 176.169 176.870 -0.013 0.000 1.074 110 L CA 2.590 57.420 54.840 -0.017 0.000 0.763 110 L CB -1.126 40.922 42.059 -0.017 0.000 0.890 110 L HN 0.185 nan 8.230 nan 0.000 0.434 111 P HA -0.144 nan 4.420 nan 0.000 0.219 111 P C 1.885 179.180 177.300 -0.009 0.000 1.146 111 P CA 1.552 64.646 63.100 -0.010 0.000 0.808 111 P CB -0.069 31.626 31.700 -0.009 0.000 0.779 112 M N -1.333 118.261 119.600 -0.010 0.000 2.254 112 M HA -0.089 4.392 4.480 0.001 0.000 0.265 112 M C 2.075 178.371 176.300 -0.007 0.000 1.066 112 M CA 2.074 57.369 55.300 -0.009 0.000 1.123 112 M CB -1.276 31.317 32.600 -0.011 0.000 1.388 112 M HN 0.048 nan 8.290 nan 0.000 0.425 113 T N -0.536 114.013 114.554 -0.008 0.000 2.833 113 T HA -0.076 4.275 4.350 0.001 0.000 0.269 113 T C 1.708 176.406 174.700 -0.003 0.000 1.054 113 T CA 0.922 63.019 62.100 -0.005 0.000 1.135 113 T CB -0.673 68.191 68.868 -0.006 0.000 0.869 113 T HN 0.354 nan 8.240 nan 0.000 0.466 114 L N 0.096 121.316 121.223 -0.005 0.000 2.083 114 L HA -0.037 4.304 4.340 0.001 0.000 0.209 114 L C 3.015 179.883 176.870 -0.003 0.000 1.083 114 L CA 1.142 55.980 54.840 -0.004 0.000 0.752 114 L CB -0.469 41.588 42.059 -0.005 0.000 0.899 114 L HN 0.170 nan 8.230 nan 0.000 0.433 115 K N 0.228 120.626 120.400 -0.004 0.000 2.097 115 K HA -0.041 4.280 4.320 0.001 0.000 0.205 115 K C 2.106 178.704 176.600 -0.002 0.000 1.050 115 K CA 1.293 57.578 56.287 -0.003 0.000 0.938 115 K CB -0.650 31.848 32.500 -0.003 0.000 0.718 115 K HN 0.356 nan 8.250 nan 0.000 0.442 116 G N 1.523 110.322 108.800 -0.002 0.000 2.402 116 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 116 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 116 G C 1.650 176.551 174.900 0.002 0.000 1.162 116 G CA 0.315 45.415 45.100 0.000 0.000 0.777 116 G HN 0.147 nan 8.290 nan 0.000 0.539 117 L N 0.507 121.731 121.223 0.001 0.000 2.131 117 L HA -0.060 4.280 4.340 0.001 0.000 0.210 117 L C 2.387 179.257 176.870 -0.000 0.000 1.092 117 L CA 0.898 55.739 54.840 0.002 0.000 0.759 117 L CB -0.325 41.734 42.059 0.001 0.000 0.903 117 L HN 0.104 nan 8.230 nan 0.000 0.435 118 D N 0.209 120.608 120.400 -0.002 0.000 2.144 118 D HA -0.154 4.487 4.640 0.001 0.000 0.199 118 D C 2.087 178.385 176.300 -0.003 0.000 0.984 118 D CA 1.014 55.012 54.000 -0.004 0.000 0.834 118 D CB -0.058 40.740 40.800 -0.004 0.000 0.955 118 D HN 0.177 nan 8.370 nan 0.000 0.465 119 K N 0.536 120.935 120.400 -0.001 0.000 2.362 119 K HA 0.034 4.355 4.320 0.001 0.000 0.200 119 K C 1.612 178.213 176.600 0.001 0.000 1.046 119 K CA 0.396 56.682 56.287 -0.001 0.000 0.952 119 K CB 0.083 32.583 32.500 -0.000 0.000 0.753 119 K HN 0.051 nan 8.250 nan 0.000 0.466 120 A N 1.296 124.118 122.820 0.002 0.000 2.251 120 A HA -0.026 4.295 4.320 0.001 0.000 0.209 120 A C 2.105 179.690 177.584 0.002 0.000 1.187 120 A CA 0.794 52.835 52.037 0.006 0.000 0.823 120 A CB -0.282 18.724 19.000 0.009 0.000 0.846 120 A HN 0.321 nan 8.150 nan 0.000 0.486 121 S N 1.385 117.082 115.700 -0.004 0.000 2.400 121 S HA -0.272 4.199 4.470 0.001 0.000 0.232 121 S C 1.657 176.248 174.600 -0.015 0.000 1.025 121 S CA 1.398 59.591 58.200 -0.011 0.000 0.993 121 S CB -0.624 62.568 63.200 -0.014 0.000 0.808 121 S HN 0.826 nan 8.310 nan 0.000 0.478 122 E N 1.632 121.828 120.200 -0.008 0.000 2.333 122 E HA -0.072 4.279 4.350 0.001 0.000 0.198 122 E C 1.894 178.495 176.600 0.002 0.000 1.007 122 E CA 0.818 57.214 56.400 -0.007 0.000 0.845 122 E CB -0.687 29.013 29.700 0.001 0.000 0.766 122 E HN 0.577 nan 8.360 nan 0.000 0.507 123 L N 0.725 121.955 121.223 0.012 0.000 2.191 123 L HA -0.113 4.228 4.340 0.001 0.000 0.212 123 L C 2.658 179.562 176.870 0.057 0.000 1.103 123 L CA 0.871 55.736 54.840 0.042 0.000 0.769 123 L CB -0.454 41.626 42.059 0.035 0.000 0.908 123 L HN 0.279 nan 8.230 nan 0.000 0.438 124 A N -0.152 122.645 122.820 -0.037 0.000 2.067 124 A HA -0.131 4.190 4.320 0.001 0.000 0.219 124 A C 2.028 179.350 177.584 -0.437 0.000 1.158 124 A CA 1.865 53.792 52.037 -0.182 0.000 0.661 124 A CB -0.540 18.376 19.000 -0.139 0.000 0.801 124 A HN 0.488 nan 8.150 nan 0.000 0.452 125 T N -3.236 111.196 114.554 -0.204 0.000 3.182 125 T HA 0.454 4.805 4.350 0.001 0.000 0.277 125 T C 0.096 174.811 174.700 0.024 0.000 1.013 125 T CA -0.456 61.549 62.100 -0.159 0.000 0.900 125 T CB -0.388 68.426 68.868 -0.090 0.000 1.098 125 T HN 0.094 nan 8.240 nan 0.000 0.543 126 L N 4.316 125.627 121.223 0.147 0.000 2.453 126 L HA 0.455 4.796 4.340 0.001 0.000 0.272 126 L C 0.504 177.487 176.870 0.188 0.000 1.182 126 L CA 0.521 55.452 54.840 0.152 0.000 0.858 126 L CB 0.700 42.830 42.059 0.118 0.000 1.120 126 L HN 0.488 nan 8.230 nan 0.000 0.474 127 T N 1.717 116.323 114.554 0.088 0.000 2.943 127 T HA 0.522 4.873 4.350 0.001 0.000 0.284 127 T C -1.995 172.714 174.700 0.015 0.000 1.015 127 T CA -1.785 60.349 62.100 0.056 0.000 1.042 127 T CB 1.387 70.280 68.868 0.042 0.000 1.055 127 T HN 0.465 nan 8.240 nan 0.000 0.500 128 P HA -0.045 nan 4.420 nan 0.000 0.218 128 P C 1.064 178.367 177.300 0.005 0.000 1.148 128 P CA 0.957 64.045 63.100 -0.019 0.000 0.822 128 P CB 0.106 31.790 31.700 -0.027 0.000 0.784 129 E N -0.649 119.559 120.200 0.013 0.000 2.046 129 E HA -0.063 4.287 4.350 0.001 0.000 0.190 129 E C 2.324 178.942 176.600 0.030 0.000 0.982 129 E CA 1.499 57.911 56.400 0.021 0.000 0.800 129 E CB -1.530 28.181 29.700 0.018 0.000 0.756 129 E HN 0.183 nan 8.360 nan 0.000 0.449 130 G N 1.077 109.896 108.800 0.032 0.000 2.422 130 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 130 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 130 G C 1.537 176.470 174.900 0.055 0.000 1.146 130 G CA 0.904 46.028 45.100 0.040 0.000 0.769 130 G HN 0.227 nan 8.290 nan 0.000 0.547 131 L N 1.509 122.764 121.223 0.052 0.000 1.989 131 L HA 0.042 4.382 4.340 0.001 0.000 0.211 131 L C 3.043 179.988 176.870 0.124 0.000 1.071 131 L CA 2.493 57.382 54.840 0.081 0.000 0.749 131 L CB -0.903 41.175 42.059 0.032 0.000 0.890 131 L HN 0.232 nan 8.230 nan 0.000 0.431 132 A N -0.365 122.507 122.820 0.086 0.000 1.883 132 A HA -0.268 4.053 4.320 0.001 0.000 0.217 132 A C 2.584 180.226 177.584 0.095 0.000 1.186 132 A CA 2.022 54.112 52.037 0.089 0.000 0.624 132 A CB -0.749 18.284 19.000 0.054 0.000 0.822 132 A HN 0.553 nan 8.150 nan 0.000 0.444 133 R N -0.634 119.909 120.500 0.073 0.000 2.075 133 R HA -0.109 4.231 4.340 0.001 0.000 0.232 133 R C 1.109 177.452 176.300 0.071 0.000 1.126 133 R CA 1.619 57.757 56.100 0.062 0.000 0.963 133 R CB -0.075 30.251 30.300 0.044 0.000 0.858 133 R HN 0.438 nan 8.270 nan 0.000 0.435 134 E N -0.662 119.585 120.200 0.079 0.000 2.481 134 E HA -0.074 4.277 4.350 0.001 0.000 0.198 134 E C 1.261 177.905 176.600 0.074 0.000 1.027 134 E CA 0.001 56.439 56.400 0.064 0.000 0.900 134 E CB -0.004 29.723 29.700 0.044 0.000 0.993 134 E HN 0.478 nan 8.360 nan 0.000 0.482 135 H N 1.944 121.057 119.070 0.072 0.000 2.319 135 H HA -0.153 4.404 4.556 0.001 0.000 0.297 135 H C 1.960 177.334 175.328 0.076 0.000 1.097 135 H CA 2.236 58.346 56.048 0.102 0.000 1.285 135 H CB 0.395 30.245 29.762 0.147 0.000 1.368 135 H HN 0.190 nan 8.280 nan 0.000 0.495 136 S N 0.311 116.018 115.700 0.011 0.000 2.400 136 S HA -0.179 4.292 4.470 0.001 0.000 0.232 136 S C 2.347 176.897 174.600 -0.083 0.000 1.025 136 S CA 1.363 59.542 58.200 -0.035 0.000 0.993 136 S CB -0.395 62.831 63.200 0.044 0.000 0.808 136 S HN 0.469 nan 8.310 nan 0.000 0.478 137 R N 0.882 121.350 120.500 -0.054 0.000 2.062 137 R HA 0.167 4.508 4.340 0.001 0.000 0.226 137 R C 2.349 178.607 176.300 -0.069 0.000 1.125 137 R CA 1.164 57.238 56.100 -0.043 0.000 0.966 137 R CB -0.444 29.846 30.300 -0.015 0.000 0.861 137 R HN 0.472 nan 8.270 nan 0.000 0.433 138 L N 0.407 121.575 121.223 -0.092 0.000 2.191 138 L HA -0.082 4.258 4.340 0.001 0.000 0.212 138 L C 1.980 178.775 176.870 -0.125 0.000 1.103 138 L CA 1.220 56.008 54.840 -0.087 0.000 0.769 138 L CB -0.226 41.797 42.059 -0.060 0.000 0.908 138 L HN 0.280 nan 8.230 nan 0.000 0.438 139 A N -1.009 121.666 122.820 -0.243 0.000 2.460 139 A HA 0.298 4.619 4.320 0.001 0.000 0.258 139 A C 0.642 178.168 177.584 -0.097 0.000 1.300 139 A CA 0.139 52.056 52.037 -0.199 0.000 0.913 139 A CB -0.158 18.610 19.000 -0.387 0.000 1.031 139 A HN 0.347 nan 8.150 nan 0.000 0.512 140 S N -2.810 112.847 115.700 -0.072 0.000 2.627 140 S HA 0.775 5.246 4.470 0.001 0.000 0.283 140 S C 0.710 175.295 174.600 -0.025 0.000 1.127 140 S CA -0.041 58.137 58.200 -0.038 0.000 0.863 140 S CB 1.156 64.337 63.200 -0.032 0.000 1.121 140 S HN 1.864 nan 8.310 nan 0.000 0.479 141 G N 2.084 110.875 108.800 -0.015 0.000 2.634 141 G HA2 -0.320 3.641 3.960 0.001 0.000 0.309 141 G HA3 -0.320 3.641 3.960 0.001 0.000 0.309 141 G C -0.019 174.876 174.900 -0.008 0.000 1.265 141 G CA 0.849 45.944 45.100 -0.010 0.000 0.998 141 G HN 1.476 nan 8.290 nan 0.000 0.551 142 D N 1.454 121.850 120.400 -0.007 0.000 2.525 142 D HA 0.449 5.090 4.640 0.001 0.000 0.229 142 D C 1.099 177.395 176.300 -0.006 0.000 1.202 142 D CA 0.753 54.750 54.000 -0.005 0.000 0.828 142 D CB -0.485 40.314 40.800 -0.003 0.000 1.008 142 D HN 0.889 nan 8.370 nan 0.000 0.493 143 G N -0.010 108.782 108.800 -0.013 0.000 2.559 143 G HA2 0.280 4.241 3.960 0.001 0.000 0.235 143 G HA3 0.280 4.241 3.960 0.001 0.000 0.235 143 G C 1.265 176.160 174.900 -0.008 0.000 1.266 143 G CA -0.079 45.011 45.100 -0.016 0.000 0.847 143 G HN 0.259 nan 8.290 nan 0.000 0.583 144 A N 1.733 124.552 122.820 -0.003 0.000 1.903 144 A HA -0.157 4.163 4.320 0.001 0.000 0.219 144 A C 2.446 180.040 177.584 0.018 0.000 1.191 144 A CA 1.785 53.827 52.037 0.007 0.000 0.638 144 A CB -0.467 18.539 19.000 0.011 0.000 0.823 144 A HN 0.614 nan 8.150 nan 0.000 0.451 145 L N -1.828 119.409 121.223 0.023 0.000 2.093 145 L HA -0.115 4.226 4.340 0.001 0.000 0.208 145 L C 2.817 179.719 176.870 0.052 0.000 1.085 145 L CA 1.599 56.474 54.840 0.058 0.000 0.755 145 L CB -0.374 41.747 42.059 0.104 0.000 0.904 145 L HN 0.435 nan 8.230 nan 0.000 0.435 146 R N -0.529 119.984 120.500 0.021 0.000 2.093 146 R HA -0.080 4.261 4.340 0.001 0.000 0.224 146 R C 2.430 178.741 176.300 0.018 0.000 1.101 146 R CA 1.205 57.316 56.100 0.019 0.000 0.979 146 R CB 0.051 30.351 30.300 -0.000 0.000 0.877 146 R HN 0.173 nan 8.270 nan 0.000 0.441 147 S N 1.055 116.763 115.700 0.012 0.000 2.382 147 S HA -0.140 4.331 4.470 0.001 0.000 0.228 147 S C 1.638 176.247 174.600 0.016 0.000 1.027 147 S CA 0.979 59.185 58.200 0.010 0.000 0.991 147 S CB -0.213 62.991 63.200 0.006 0.000 0.823 147 S HN 0.244 nan 8.310 nan 0.000 0.469 148 L N 1.676 122.913 121.223 0.023 0.000 2.005 148 L HA -0.023 4.318 4.340 0.001 0.000 0.207 148 L C 2.244 179.134 176.870 0.033 0.000 1.072 148 L CA 1.782 56.639 54.840 0.028 0.000 0.744 148 L CB -1.067 41.013 42.059 0.036 0.000 0.895 148 L HN 0.124 nan 8.230 nan 0.000 0.433 149 S N -0.954 114.773 115.700 0.044 0.000 2.359 149 S HA -0.197 4.274 4.470 0.001 0.000 0.224 149 S C 1.782 176.399 174.600 0.029 0.000 1.035 149 S CA 1.818 60.045 58.200 0.045 0.000 1.018 149 S CB -0.587 62.647 63.200 0.056 0.000 0.876 149 S HN 0.630 nan 8.310 nan 0.000 0.448 150 T N 2.273 116.840 114.554 0.022 0.000 2.746 150 T HA -0.022 4.329 4.350 0.001 0.000 0.267 150 T C 2.140 176.845 174.700 0.009 0.000 1.039 150 T CA 1.217 63.324 62.100 0.013 0.000 1.142 150 T CB -0.509 68.364 68.868 0.009 0.000 0.866 150 T HN 0.456 nan 8.240 nan 0.000 0.444 151 A N 1.294 124.120 122.820 0.009 0.000 1.902 151 A HA 0.035 4.356 4.320 0.001 0.000 0.217 151 A C 2.321 179.909 177.584 0.006 0.000 1.181 151 A CA 1.140 53.180 52.037 0.005 0.000 0.623 151 A CB -0.857 18.146 19.000 0.006 0.000 0.818 151 A HN 0.464 nan 8.150 nan 0.000 0.443 152 L N -0.851 120.379 121.223 0.012 0.000 2.083 152 L HA -0.194 4.146 4.340 0.001 0.000 0.209 152 L C 3.083 179.959 176.870 0.010 0.000 1.083 152 L CA 1.044 55.891 54.840 0.013 0.000 0.752 152 L CB -0.562 41.510 42.059 0.020 0.000 0.899 152 L HN 0.452 nan 8.230 nan 0.000 0.433 153 A N 0.285 123.111 122.820 0.011 0.000 1.930 153 A HA -0.096 4.224 4.320 0.001 0.000 0.217 153 A C 2.400 179.985 177.584 0.001 0.000 1.175 153 A CA 1.611 53.652 52.037 0.008 0.000 0.627 153 A CB -1.122 17.883 19.000 0.009 0.000 0.815 153 A HN 0.436 nan 8.150 nan 0.000 0.443 154 G N 0.074 108.873 108.800 -0.002 0.000 2.418 154 G HA2 -0.174 3.786 3.960 0.001 0.000 0.217 154 G HA3 -0.174 3.786 3.960 0.001 0.000 0.217 154 G C 1.515 176.409 174.900 -0.010 0.000 1.158 154 G CA 1.130 46.225 45.100 -0.009 0.000 0.771 154 G HN 0.476 nan 8.290 nan 0.000 0.545 155 I N 0.095 120.662 120.570 -0.005 0.000 2.252 155 I HA -0.110 4.060 4.170 0.001 0.000 0.245 155 I C 2.795 178.910 176.117 -0.004 0.000 1.102 155 I CA 1.091 62.388 61.300 -0.005 0.000 1.385 155 I CB -0.205 37.794 38.000 -0.002 0.000 1.064 155 I HN 0.109 nan 8.210 nan 0.000 0.414 156 R N 1.202 121.702 120.500 -0.001 0.000 2.096 156 R HA -0.172 4.169 4.340 0.001 0.000 0.235 156 R C 2.122 178.420 176.300 -0.003 0.000 1.127 156 R CA 1.720 57.820 56.100 0.000 0.000 0.968 156 R CB -0.120 30.183 30.300 0.004 0.000 0.861 156 R HN 0.381 nan 8.270 nan 0.000 0.440 157 A N -0.958 121.858 122.820 -0.007 0.000 2.063 157 A HA 0.191 4.512 4.320 0.001 0.000 0.211 157 A C 1.944 179.518 177.584 -0.017 0.000 1.177 157 A CA 0.737 52.768 52.037 -0.011 0.000 0.759 157 A CB 0.089 19.082 19.000 -0.012 0.000 0.857 157 A HN 0.499 nan 8.150 nan 0.000 0.468 158 G N -0.930 107.859 108.800 -0.019 0.000 2.921 158 G HA2 0.256 4.217 3.960 0.001 0.000 0.213 158 G HA3 0.256 4.217 3.960 0.001 0.000 0.213 158 G C 0.734 175.622 174.900 -0.019 0.000 1.143 158 G CA 0.762 45.848 45.100 -0.025 0.000 0.764 158 G HN 0.433 nan 8.290 nan 0.000 0.542 159 S N -0.107 115.585 115.700 -0.013 0.000 2.564 159 S HA 0.180 4.651 4.470 0.001 0.000 0.278 159 S C 1.044 175.639 174.600 -0.009 0.000 1.333 159 S CA -0.231 57.963 58.200 -0.010 0.000 1.048 159 S CB 1.087 64.283 63.200 -0.007 0.000 0.900 159 S HN 0.393 nan 8.310 nan 0.000 0.505 160 Q N 2.244 122.039 119.800 -0.009 0.000 2.280 160 Q HA 0.211 4.552 4.340 0.001 0.000 0.201 160 Q C -0.648 175.349 176.000 -0.005 0.000 0.890 160 Q CA -0.013 55.785 55.803 -0.007 0.000 0.947 160 Q CB 0.641 29.374 28.738 -0.007 0.000 1.081 160 Q HN 0.450 nan 8.270 nan 0.000 0.502 161 V N 1.361 121.273 119.914 -0.004 0.000 2.347 161 V HA 0.038 4.158 4.120 0.001 0.000 0.280 161 V C 1.111 177.204 176.094 -0.002 0.000 1.021 161 V CA -0.187 62.112 62.300 -0.003 0.000 0.847 161 V CB 1.442 33.263 31.823 -0.003 0.000 0.990 161 V HN 0.266 nan 8.190 nan 0.000 0.444 162 E N 3.118 123.317 120.200 -0.001 0.000 2.097 162 E HA -0.285 4.065 4.350 0.001 0.000 0.196 162 E C 1.842 178.442 176.600 0.000 0.000 1.000 162 E CA 1.958 58.358 56.400 -0.000 0.000 0.804 162 E CB 0.288 29.988 29.700 0.000 0.000 0.740 162 E HN 0.825 nan 8.360 nan 0.000 0.454 163 E N 0.224 120.424 120.200 0.000 0.000 2.110 163 E HA -0.135 4.216 4.350 0.001 0.000 0.193 163 E C 1.983 178.583 176.600 0.001 0.000 0.988 163 E CA 1.692 58.093 56.400 0.001 0.000 0.804 163 E CB -0.272 29.428 29.700 0.001 0.000 0.745 163 E HN 0.101 nan 8.360 nan 0.000 0.458 164 S N 0.002 115.702 115.700 0.000 0.000 2.383 164 S HA -0.064 4.407 4.470 0.001 0.000 0.227 164 S C 1.863 176.464 174.600 0.001 0.000 1.026 164 S CA 0.984 59.184 58.200 0.000 0.000 0.981 164 S CB -0.186 63.013 63.200 -0.001 0.000 0.818 164 S HN 0.284 nan 8.310 nan 0.000 0.472 165 R N 0.608 121.108 120.500 0.000 0.000 2.096 165 R HA 0.039 4.380 4.340 0.001 0.000 0.235 165 R C 2.150 178.451 176.300 0.003 0.000 1.127 165 R CA 1.181 57.281 56.100 0.001 0.000 0.968 165 R CB -0.492 29.808 30.300 -0.000 0.000 0.861 165 R HN 0.410 nan 8.270 nan 0.000 0.440 166 I N 0.635 121.207 120.570 0.003 0.000 2.202 166 I HA -0.276 3.895 4.170 0.001 0.000 0.242 166 I C 2.768 178.888 176.117 0.006 0.000 1.091 166 I CA 1.259 62.562 61.300 0.005 0.000 1.368 166 I CB -0.330 37.673 38.000 0.004 0.000 1.058 166 I HN 0.248 nan 8.210 nan 0.000 0.410 167 Q N 0.734 120.537 119.800 0.005 0.000 2.084 167 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 167 Q C 2.373 178.378 176.000 0.008 0.000 0.978 167 Q CA 1.835 57.641 55.803 0.006 0.000 0.844 167 Q CB -0.063 28.678 28.738 0.004 0.000 0.898 167 Q HN 0.573 nan 8.270 nan 0.000 0.426 168 A N 0.190 123.015 122.820 0.008 0.000 1.902 168 A HA -0.110 4.211 4.320 0.001 0.000 0.217 168 A C 2.210 179.802 177.584 0.013 0.000 1.181 168 A CA 1.626 53.669 52.037 0.010 0.000 0.623 168 A CB -1.114 17.890 19.000 0.007 0.000 0.818 168 A HN 0.550 nan 8.150 nan 0.000 0.443 169 G N -0.641 108.166 108.800 0.012 0.000 2.418 169 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 169 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 169 G C 1.763 176.673 174.900 0.017 0.000 1.158 169 G CA 0.828 45.936 45.100 0.014 0.000 0.771 169 G HN 0.543 nan 8.290 nan 0.000 0.545 170 R N -0.357 120.152 120.500 0.014 0.000 2.096 170 R HA 0.101 4.442 4.340 0.001 0.000 0.235 170 R C 2.605 178.916 176.300 0.019 0.000 1.127 170 R CA 0.703 56.812 56.100 0.015 0.000 0.968 170 R CB -0.417 29.890 30.300 0.012 0.000 0.861 170 R HN 0.334 nan 8.270 nan 0.000 0.440 171 L N 0.547 121.782 121.223 0.019 0.000 2.027 171 L HA -0.170 4.170 4.340 0.001 0.000 0.206 171 L C 2.371 179.262 176.870 0.035 0.000 1.074 171 L CA 1.124 55.977 54.840 0.023 0.000 0.745 171 L CB -0.340 41.730 42.059 0.019 0.000 0.898 171 L HN 0.199 nan 8.230 nan 0.000 0.433 172 L N -0.019 121.225 121.223 0.036 0.000 2.127 172 L HA -0.217 4.124 4.340 0.001 0.000 0.211 172 L C 2.390 179.293 176.870 0.055 0.000 1.089 172 L CA 1.491 56.359 54.840 0.047 0.000 0.757 172 L CB -0.433 41.648 42.059 0.037 0.000 0.899 172 L HN 0.445 nan 8.230 nan 0.000 0.434 173 E N 0.336 120.561 120.200 0.043 0.000 2.479 173 E HA -0.068 4.282 4.350 0.001 0.000 0.193 173 E C 1.024 177.653 176.600 0.049 0.000 1.049 173 E CA -0.417 56.009 56.400 0.044 0.000 0.870 173 E CB 0.038 29.756 29.700 0.031 0.000 0.944 173 E HN 0.291 nan 8.360 nan 0.000 0.492 174 R N 1.777 122.306 120.500 0.048 0.000 2.522 174 R HA 0.027 4.368 4.340 0.001 0.000 0.284 174 R C -0.365 175.974 176.300 0.064 0.000 1.032 174 R CA 0.104 56.230 56.100 0.043 0.000 1.049 174 R CB 0.731 31.048 30.300 0.028 0.000 0.956 174 R HN -0.002 nan 8.270 nan 0.000 0.422 175 S N 5.802 121.535 115.700 0.056 0.000 2.455 175 S HA 0.221 4.692 4.470 0.001 0.000 0.278 175 S C -0.006 174.636 174.600 0.070 0.000 1.216 175 S CA -0.669 57.578 58.200 0.079 0.000 1.055 175 S CB 0.181 63.416 63.200 0.057 0.000 0.939 175 S HN 0.468 nan 8.310 nan 0.000 0.494 176 I N 5.096 125.745 120.570 0.132 0.000 2.359 176 I HA 0.320 4.491 4.170 0.001 0.000 0.284 176 I C 1.351 177.570 176.117 0.170 0.000 1.018 176 I CA -0.054 61.258 61.300 0.020 0.000 1.173 176 I CB 0.112 37.951 38.000 -0.269 0.000 1.326 176 I HN 0.957 nan 8.210 nan 0.000 0.462 177 G N 4.861 113.705 108.800 0.074 0.000 2.203 177 G HA2 -0.210 3.751 3.960 0.001 0.000 0.263 177 G HA3 -0.210 3.751 3.960 0.001 0.000 0.263 177 G C 1.032 176.027 174.900 0.159 0.000 1.012 177 G CA 0.688 45.865 45.100 0.128 0.000 0.749 177 G HN 1.469 nan 8.290 nan 0.000 0.512 178 G N -1.711 107.170 108.800 0.134 0.000 2.194 178 G HA2 -0.205 3.756 3.960 0.001 0.000 0.236 178 G HA3 -0.205 3.756 3.960 0.001 0.000 0.236 178 G C 0.265 175.233 174.900 0.113 0.000 0.987 178 G CA 0.344 45.504 45.100 0.100 0.000 0.635 178 G HN 1.323 nan 8.290 nan 0.000 0.520 179 I N 1.548 122.243 120.570 0.209 0.000 2.433 179 I HA 0.637 4.807 4.170 0.001 0.000 0.292 179 I C 0.930 177.199 176.117 0.255 0.000 1.001 179 I CA -0.749 60.644 61.300 0.155 0.000 1.119 179 I CB 1.916 39.906 38.000 -0.017 0.000 1.289 179 I HN 0.285 nan 8.210 nan 0.000 0.438 180 A N 4.929 127.834 122.820 0.142 0.000 2.565 180 A HA 0.001 4.322 4.320 0.001 0.000 0.237 180 A C 1.078 178.829 177.584 0.277 0.000 1.053 180 A CA -0.125 52.007 52.037 0.158 0.000 0.755 180 A CB 0.170 19.221 19.000 0.084 0.000 0.980 180 A HN 0.842 nan 8.150 nan 0.000 0.506 181 L N 1.925 123.298 121.223 0.251 0.000 2.051 181 L HA -0.270 4.071 4.340 0.001 0.000 0.214 181 L C 2.444 179.468 176.870 0.258 0.000 1.076 181 L CA 2.836 57.843 54.840 0.279 0.000 0.758 181 L CB -0.786 41.349 42.059 0.125 0.000 0.890 181 L HN 0.948 nan 8.230 nan 0.000 0.433 182 Q N -1.282 118.610 119.800 0.153 0.000 2.096 182 Q HA -0.289 4.052 4.340 0.001 0.000 0.208 182 Q C 2.041 178.101 176.000 0.100 0.000 0.993 182 Q CA 2.236 58.102 55.803 0.105 0.000 0.862 182 Q CB -0.131 28.645 28.738 0.063 0.000 0.915 182 Q HN 0.596 nan 8.270 nan 0.000 0.416 183 Q N -1.111 118.732 119.800 0.072 0.000 2.369 183 Q HA -0.139 4.201 4.340 0.001 0.000 0.206 183 Q C 1.311 177.269 176.000 -0.069 0.000 0.963 183 Q CA 0.818 56.605 55.803 -0.027 0.000 0.894 183 Q CB -0.219 28.456 28.738 -0.106 0.000 0.965 183 Q HN 0.556 nan 8.270 nan 0.000 0.475 184 W N 0.637 121.979 121.300 0.069 0.000 2.595 184 W HA 0.029 4.689 4.660 0.000 0.000 0.257 184 W C 1.850 178.468 176.519 0.164 0.000 1.267 184 W CA 0.972 58.398 57.345 0.136 0.000 1.300 184 W CB -0.026 29.496 29.460 0.103 0.000 1.120 184 W HN 0.150 nan 8.180 nan 0.000 0.618 185 G N -0.768 108.173 108.800 0.235 0.000 3.262 185 G HA2 0.138 4.099 3.960 0.001 0.000 0.228 185 G HA3 0.138 4.099 3.960 0.001 0.000 0.228 185 G C 0.013 174.949 174.900 0.059 0.000 1.197 185 G CA 0.318 45.495 45.100 0.130 0.000 0.819 185 G HN -0.003 nan 8.290 nan 0.000 0.531 186 T N -0.622 113.970 114.554 0.063 0.000 2.864 186 T HA 0.605 4.955 4.350 0.001 0.000 0.299 186 T C -0.128 174.609 174.700 0.061 0.000 1.166 186 T CA -0.044 62.072 62.100 0.027 0.000 1.007 186 T CB 1.777 70.650 68.868 0.008 0.000 1.219 186 T HN 0.167 nan 8.240 nan 0.000 0.506 187 T N -1.060 113.515 114.554 0.036 0.000 2.949 187 T HA 0.649 4.999 4.350 0.001 0.000 0.287 187 T C 1.166 175.875 174.700 0.016 0.000 1.034 187 T CA 0.273 62.409 62.100 0.060 0.000 1.018 187 T CB 1.041 69.932 68.868 0.038 0.000 1.135 187 T HN 1.654 nan 8.240 nan 0.000 0.532 188 G N -0.622 108.183 108.800 0.008 0.000 2.162 188 G HA2 0.053 4.014 3.960 0.001 0.000 0.260 188 G HA3 0.053 4.014 3.960 0.001 0.000 0.260 188 G C 0.445 175.324 174.900 -0.035 0.000 0.976 188 G CA 0.315 45.407 45.100 -0.013 0.000 0.655 188 G HN 1.338 nan 8.290 nan 0.000 0.533 189 G N -1.764 107.002 108.800 -0.058 0.000 3.217 189 G HA2 0.783 4.744 3.960 0.001 0.000 0.213 189 G HA3 0.783 4.744 3.960 0.001 0.000 0.213 189 G C 1.219 176.036 174.900 -0.139 0.000 1.294 189 G CA 1.073 46.120 45.100 -0.089 0.000 0.987 189 G HN 1.185 nan 8.290 nan 0.000 0.584 190 A N -0.567 122.151 122.820 -0.169 0.000 1.883 190 A HA 0.165 4.485 4.320 0.001 0.000 0.217 190 A C 2.724 180.099 177.584 -0.349 0.000 1.186 190 A CA 2.926 54.837 52.037 -0.210 0.000 0.624 190 A CB -1.096 17.792 19.000 -0.186 0.000 0.822 190 A HN 1.421 nan 8.150 nan 0.000 0.444 191 A N -0.657 121.838 122.820 -0.542 0.000 1.883 191 A HA -0.112 4.208 4.320 0.001 0.000 0.217 191 A C 2.457 179.589 177.584 -0.752 0.000 1.186 191 A CA 2.197 53.624 52.037 -1.016 0.000 0.624 191 A CB -0.990 17.197 19.000 -1.355 0.000 0.822 191 A HN 0.459 nan 8.150 nan 0.000 0.444 192 S N -0.882 114.560 115.700 -0.429 0.000 2.383 192 S HA -0.203 4.268 4.470 0.001 0.000 0.229 192 S C 2.167 176.652 174.600 -0.192 0.000 1.030 192 S CA 1.721 59.766 58.200 -0.258 0.000 1.002 192 S CB -0.270 62.901 63.200 -0.048 0.000 0.829 192 S HN 0.688 nan 8.310 nan 0.000 0.467 193 Q N 1.099 120.794 119.800 -0.174 0.000 2.049 193 Q HA 0.030 4.371 4.340 0.001 0.000 0.198 193 Q C 2.038 177.972 176.000 -0.111 0.000 0.971 193 Q CA 1.207 56.942 55.803 -0.114 0.000 0.833 193 Q CB -0.638 28.042 28.738 -0.096 0.000 0.896 193 Q HN 0.439 nan 8.270 nan 0.000 0.434 194 L N -0.477 120.651 121.223 -0.157 0.000 2.012 194 L HA -0.123 4.218 4.340 0.001 0.000 0.210 194 L C 2.290 179.145 176.870 -0.024 0.000 1.073 194 L CA 1.653 56.441 54.840 -0.086 0.000 0.748 194 L CB -0.750 41.252 42.059 -0.095 0.000 0.891 194 L HN 0.246 nan 8.230 nan 0.000 0.431 195 V N -0.880 118.998 119.914 -0.059 0.000 2.515 195 V HA -0.206 3.915 4.120 0.001 0.000 0.250 195 V C 2.359 178.459 176.094 0.011 0.000 1.058 195 V CA 1.630 63.951 62.300 0.035 0.000 1.064 195 V CB -0.063 31.769 31.823 0.015 0.000 0.675 195 V HN 0.511 nan 8.190 nan 0.000 0.461 196 L N 0.333 121.542 121.223 -0.023 0.000 2.056 196 L HA -0.069 4.272 4.340 0.001 0.000 0.207 196 L C 1.808 178.679 176.870 0.001 0.000 1.078 196 L CA 2.179 57.016 54.840 -0.005 0.000 0.749 196 L CB -0.671 41.379 42.059 -0.015 0.000 0.901 196 L HN 0.353 nan 8.230 nan 0.000 0.433 197 D N 0.012 120.409 120.400 -0.004 0.000 2.339 197 D HA 0.207 4.847 4.640 0.001 0.000 0.217 197 D C 0.730 177.036 176.300 0.009 0.000 1.050 197 D CA 0.525 54.526 54.000 0.000 0.000 0.856 197 D CB -0.004 40.792 40.800 -0.007 0.000 0.922 197 D HN 0.350 nan 8.370 nan 0.000 0.518 198 A N 1.164 123.996 122.820 0.020 0.000 2.477 198 A HA 0.346 4.666 4.320 0.001 0.000 0.246 198 A C 0.995 178.590 177.584 0.018 0.000 1.078 198 A CA -0.292 51.761 52.037 0.027 0.000 0.770 198 A CB 0.310 19.339 19.000 0.048 0.000 1.011 198 A HN 0.166 nan 8.150 nan 0.000 0.494 199 S N 2.328 118.037 115.700 0.014 0.000 2.645 199 S HA 0.417 4.887 4.470 0.001 0.000 0.266 199 S C -2.010 172.593 174.600 0.005 0.000 1.258 199 S CA -0.883 57.322 58.200 0.008 0.000 0.990 199 S CB 0.466 63.669 63.200 0.005 0.000 0.967 199 S HN 0.425 nan 8.310 nan 0.000 0.556 200 P HA -0.052 nan 4.420 nan 0.000 0.216 200 P C 0.904 178.198 177.300 -0.009 0.000 1.150 200 P CA 1.198 64.297 63.100 -0.002 0.000 0.837 200 P CB -0.033 31.666 31.700 -0.002 0.000 0.786 201 E N -0.859 119.336 120.200 -0.008 0.000 2.106 201 E HA -0.138 4.212 4.350 0.001 0.000 0.192 201 E C 1.812 178.401 176.600 -0.018 0.000 0.984 201 E CA 0.697 57.089 56.400 -0.013 0.000 0.806 201 E CB -1.017 28.678 29.700 -0.009 0.000 0.750 201 E HN 0.128 nan 8.360 nan 0.000 0.458 202 L N 0.818 122.036 121.223 -0.009 0.000 2.109 202 L HA -0.044 4.296 4.340 0.001 0.000 0.207 202 L C 1.912 178.768 176.870 -0.024 0.000 1.086 202 L CA 1.656 56.492 54.840 -0.006 0.000 0.760 202 L CB -0.104 41.966 42.059 0.017 0.000 0.910 202 L HN -0.095 nan 8.230 nan 0.000 0.437 203 R N -0.861 119.627 120.500 -0.021 0.000 2.096 203 R HA -0.179 4.162 4.340 0.001 0.000 0.235 203 R C 2.367 178.619 176.300 -0.080 0.000 1.127 203 R CA 1.346 57.422 56.100 -0.040 0.000 0.968 203 R CB -0.296 29.995 30.300 -0.016 0.000 0.861 203 R HN 0.250 nan 8.270 nan 0.000 0.440 204 R N 1.363 121.823 120.500 -0.066 0.000 2.075 204 R HA -0.133 4.207 4.340 0.001 0.000 0.232 204 R C 1.914 178.145 176.300 -0.116 0.000 1.126 204 R CA 1.858 57.907 56.100 -0.085 0.000 0.963 204 R CB -0.293 29.974 30.300 -0.054 0.000 0.858 204 R HN 0.243 nan 8.270 nan 0.000 0.435 205 E N -0.114 120.031 120.200 -0.092 0.000 2.077 205 E HA -0.178 4.173 4.350 0.001 0.000 0.193 205 E C 1.918 178.430 176.600 -0.148 0.000 0.989 205 E CA 1.632 57.974 56.400 -0.097 0.000 0.800 205 E CB -0.119 29.545 29.700 -0.060 0.000 0.746 205 E HN 0.451 nan 8.360 nan 0.000 0.452 206 I N 0.570 121.036 120.570 -0.174 0.000 2.179 206 I HA -0.253 3.917 4.170 0.001 0.000 0.242 206 I C 2.494 178.410 176.117 -0.336 0.000 1.088 206 I CA 1.393 62.519 61.300 -0.290 0.000 1.357 206 I CB -0.365 37.420 38.000 -0.358 0.000 1.051 206 I HN 0.151 nan 8.210 nan 0.000 0.409 207 T N 0.142 114.515 114.554 -0.302 0.000 2.684 207 T HA -0.197 4.154 4.350 0.001 0.000 0.267 207 T C 1.523 175.874 174.700 -0.582 0.000 1.036 207 T CA 1.664 63.532 62.100 -0.386 0.000 1.148 207 T CB -0.329 68.349 68.868 -0.316 0.000 0.863 207 T HN 0.305 nan 8.240 nan 0.000 0.436 208 D N 1.175 121.319 120.400 -0.425 0.000 2.117 208 D HA -0.078 4.562 4.640 0.001 0.000 0.197 208 D C 2.383 178.556 176.300 -0.213 0.000 0.987 208 D CA 1.023 54.818 54.000 -0.341 0.000 0.829 208 D CB -0.294 40.404 40.800 -0.170 0.000 0.961 208 D HN 0.501 nan 8.370 nan 0.000 0.460 209 Q N -0.074 119.609 119.800 -0.194 0.000 2.124 209 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 209 Q C 2.470 178.393 176.000 -0.128 0.000 0.977 209 Q CA 0.609 56.328 55.803 -0.139 0.000 0.850 209 Q CB -0.010 28.637 28.738 -0.152 0.000 0.901 209 Q HN 0.323 nan 8.270 nan 0.000 0.429 210 L N -0.521 120.592 121.223 -0.183 0.000 2.093 210 L HA -0.180 4.161 4.340 0.001 0.000 0.208 210 L C 2.138 179.034 176.870 0.044 0.000 1.085 210 L CA 1.189 55.965 54.840 -0.106 0.000 0.755 210 L CB -0.492 41.483 42.059 -0.142 0.000 0.904 210 L HN 0.372 nan 8.230 nan 0.000 0.435 211 H N -0.639 118.388 119.070 -0.071 0.000 2.353 211 H HA -0.182 4.375 4.556 0.001 0.000 0.300 211 H C 2.317 177.620 175.328 -0.041 0.000 1.090 211 H CA 1.067 57.085 56.048 -0.049 0.000 1.327 211 H CB 0.153 29.889 29.762 -0.043 0.000 1.383 211 H HN 0.427 nan 8.280 nan 0.000 0.508 212 Q N 0.288 120.137 119.800 0.082 0.000 2.124 212 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 212 Q C 2.574 178.583 176.000 0.015 0.000 0.977 212 Q CA 1.179 57.001 55.803 0.031 0.000 0.850 212 Q CB 0.075 28.815 28.738 0.004 0.000 0.901 212 Q HN 0.241 nan 8.270 nan 0.000 0.429 213 V N 0.675 120.592 119.914 0.005 0.000 2.332 213 V HA -0.283 3.838 4.120 0.001 0.000 0.248 213 V C 2.129 178.228 176.094 0.007 0.000 1.055 213 V CA 1.434 63.734 62.300 0.001 0.000 1.038 213 V CB -0.369 31.448 31.823 -0.011 0.000 0.651 213 V HN 0.461 nan 8.190 nan 0.000 0.450 214 M N -0.721 118.888 119.600 0.014 0.000 2.279 214 M HA -0.116 4.364 4.480 0.001 0.000 0.264 214 M C 2.340 178.640 176.300 0.000 0.000 1.062 214 M CA 1.393 56.697 55.300 0.006 0.000 1.099 214 M CB -1.577 31.024 32.600 0.002 0.000 1.394 214 M HN 0.312 nan 8.290 nan 0.000 0.426 215 S N 0.166 115.868 115.700 0.003 0.000 2.383 215 S HA -0.093 4.377 4.470 0.001 0.000 0.227 215 S C 1.782 176.381 174.600 -0.000 0.000 1.026 215 S CA 0.910 59.109 58.200 -0.001 0.000 0.981 215 S CB 0.027 63.228 63.200 0.002 0.000 0.818 215 S HN 0.424 nan 8.310 nan 0.000 0.472 216 E N 0.846 121.047 120.200 0.002 0.000 2.152 216 E HA -0.018 4.333 4.350 0.001 0.000 0.192 216 E C 2.194 178.795 176.600 0.002 0.000 0.983 216 E CA 0.525 56.926 56.400 0.002 0.000 0.818 216 E CB -0.512 29.191 29.700 0.003 0.000 0.758 216 E HN 0.315 nan 8.360 nan 0.000 0.467 217 V N 1.759 121.675 119.914 0.002 0.000 2.490 217 V HA -0.259 3.862 4.120 0.001 0.000 0.250 217 V C 2.420 178.514 176.094 -0.001 0.000 1.061 217 V CA 1.702 64.003 62.300 0.002 0.000 1.064 217 V CB -0.821 31.004 31.823 0.003 0.000 0.670 217 V HN 0.235 nan 8.190 nan 0.000 0.461 218 A N -0.129 122.689 122.820 -0.003 0.000 1.902 218 A HA -0.164 4.156 4.320 0.001 0.000 0.217 218 A C 2.199 179.782 177.584 -0.003 0.000 1.181 218 A CA 1.828 53.862 52.037 -0.004 0.000 0.623 218 A CB -0.474 18.522 19.000 -0.006 0.000 0.818 218 A HN 0.513 nan 8.150 nan 0.000 0.443 219 L N -1.230 119.992 121.223 -0.002 0.000 2.027 219 L HA -0.154 4.187 4.340 0.001 0.000 0.206 219 L C 2.562 179.431 176.870 -0.001 0.000 1.074 219 L CA 1.218 56.057 54.840 -0.001 0.000 0.745 219 L CB -0.631 41.428 42.059 -0.001 0.000 0.898 219 L HN 0.452 nan 8.230 nan 0.000 0.433 220 L N 0.383 121.606 121.223 -0.000 0.000 2.083 220 L HA -0.210 4.131 4.340 0.001 0.000 0.209 220 L C 2.736 179.606 176.870 -0.001 0.000 1.083 220 L CA 1.689 56.529 54.840 0.000 0.000 0.752 220 L CB -0.601 41.459 42.059 0.002 0.000 0.899 220 L HN 0.136 nan 8.230 nan 0.000 0.433 221 R N -0.825 119.674 120.500 -0.001 0.000 2.081 221 R HA -0.226 4.115 4.340 0.001 0.000 0.235 221 R C 2.418 178.716 176.300 -0.003 0.000 1.131 221 R CA 1.822 57.921 56.100 -0.002 0.000 0.960 221 R CB -0.414 29.884 30.300 -0.003 0.000 0.856 221 R HN 0.649 nan 8.270 nan 0.000 0.436 222 Q N -0.202 119.596 119.800 -0.003 0.000 2.096 222 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 222 Q C 1.844 177.843 176.000 -0.003 0.000 0.982 222 Q CA 1.887 57.688 55.803 -0.003 0.000 0.850 222 Q CB -0.169 28.567 28.738 -0.003 0.000 0.901 222 Q HN 0.488 nan 8.270 nan 0.000 0.422 223 A N -0.139 122.679 122.820 -0.002 0.000 1.897 223 A HA -0.086 4.234 4.320 0.001 0.000 0.215 223 A C 2.181 179.763 177.584 -0.003 0.000 1.181 223 A CA 1.352 53.388 52.037 -0.002 0.000 0.620 223 A CB -0.554 18.445 19.000 -0.002 0.000 0.821 223 A HN 0.300 nan 8.150 nan 0.000 0.443 224 V N 0.369 120.281 119.914 -0.003 0.000 2.358 224 V HA -0.244 3.877 4.120 0.001 0.000 0.246 224 V C 2.323 178.414 176.094 -0.004 0.000 1.047 224 V CA 2.145 64.443 62.300 -0.004 0.000 1.035 224 V CB -0.902 30.919 31.823 -0.004 0.000 0.658 224 V HN 0.633 nan 8.190 nan 0.000 0.452 225 E N 0.046 120.244 120.200 -0.004 0.000 2.153 225 E HA -0.208 4.143 4.350 0.001 0.000 0.194 225 E C 2.379 178.977 176.600 -0.004 0.000 0.988 225 E CA 1.461 57.858 56.400 -0.004 0.000 0.811 225 E CB -0.233 29.465 29.700 -0.004 0.000 0.746 225 E HN 0.547 nan 8.360 nan 0.000 0.466 226 S N 0.847 116.545 115.700 -0.004 0.000 2.368 226 S HA -0.219 4.251 4.470 0.001 0.000 0.224 226 S C 2.051 176.649 174.600 -0.003 0.000 1.029 226 S CA 1.447 59.645 58.200 -0.003 0.000 0.988 226 S CB -0.051 63.147 63.200 -0.003 0.000 0.838 226 S HN 0.336 nan 8.310 nan 0.000 0.462 227 E N 0.086 120.283 120.200 -0.004 0.000 2.077 227 E HA -0.103 4.247 4.350 0.001 0.000 0.193 227 E C 1.911 178.508 176.600 -0.005 0.000 0.989 227 E CA 1.449 57.846 56.400 -0.004 0.000 0.800 227 E CB -0.158 29.539 29.700 -0.005 0.000 0.746 227 E HN 0.423 nan 8.360 nan 0.000 0.452 228 V N 1.252 121.163 119.914 -0.005 0.000 2.490 228 V HA -0.169 3.951 4.120 0.001 0.000 0.250 228 V C 1.581 177.672 176.094 -0.005 0.000 1.061 228 V CA 1.312 63.608 62.300 -0.006 0.000 1.064 228 V CB -0.310 31.509 31.823 -0.006 0.000 0.670 228 V HN 0.376 nan 8.190 nan 0.000 0.461 229 S N 0.000 115.698 115.700 -0.004 0.000 2.498 229 S HA 0.000 4.471 4.470 0.001 0.000 0.327 229 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 229 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517