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 1vqk_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.019 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.121 121.336 120.200 0.025 0.000 2.416 96 E HA 0.701 5.051 4.350 0.000 0.000 0.273 96 E C -1.249 175.382 176.600 0.051 0.000 0.935 96 E CA -1.127 55.293 56.400 0.033 0.000 0.784 96 E CB 1.420 31.139 29.700 0.032 0.000 1.301 96 E HN 0.110 nan 8.360 nan 0.000 0.454 97 L N 1.888 123.154 121.223 0.072 0.000 2.367 97 L HA 0.251 4.591 4.340 0.000 0.000 0.275 97 L C 0.052 177.024 176.870 0.169 0.000 1.129 97 L CA -0.198 54.721 54.840 0.132 0.000 0.839 97 L CB 0.659 42.809 42.059 0.152 0.000 1.133 97 L HN 0.461 nan 8.230 nan 0.000 0.453 98 Q N 2.573 122.454 119.800 0.136 0.000 2.372 98 Q HA 0.601 4.941 4.340 0.000 0.000 0.273 98 Q C -0.905 175.009 176.000 -0.145 0.000 1.078 98 Q CA -0.741 55.086 55.803 0.040 0.000 0.806 98 Q CB 2.771 31.508 28.738 -0.002 0.000 1.332 98 Q HN 0.714 nan 8.270 nan 0.000 0.435 99 A N 2.487 125.083 122.820 -0.374 0.000 2.309 99 A HA 0.548 4.868 4.320 0.000 0.000 0.298 99 A C -0.072 177.301 177.584 -0.353 0.000 1.165 99 A CA -0.484 51.099 52.037 -0.756 0.000 0.821 99 A CB 0.543 18.925 19.000 -1.031 0.000 1.102 99 A HN 0.642 nan 8.150 nan 0.000 0.500 100 R N 0.924 121.246 120.500 -0.297 0.000 2.679 100 R HA 0.503 4.843 4.340 0.000 0.000 0.269 100 R C 0.889 177.097 176.300 -0.153 0.000 1.076 100 R CA 0.988 56.985 56.100 -0.172 0.000 1.160 100 R CB 0.460 30.681 30.300 -0.131 0.000 1.054 100 R HN 1.595 nan 8.270 nan 0.000 0.507 101 G N 0.723 109.458 108.800 -0.108 0.000 2.828 101 G HA2 -0.256 3.704 3.960 0.000 0.000 0.463 101 G HA3 -0.256 3.704 3.960 0.000 0.000 0.463 101 G C -0.271 174.579 174.900 -0.083 0.000 1.394 101 G CA -0.882 44.161 45.100 -0.095 0.000 0.862 101 G HN 0.513 nan 8.290 nan 0.000 0.540 102 L N 1.360 122.539 121.223 -0.074 0.000 2.436 102 L HA 0.148 4.488 4.340 0.000 0.000 0.244 102 L C 2.242 179.081 176.870 -0.052 0.000 1.396 102 L CA 0.343 55.152 54.840 -0.051 0.000 1.217 102 L CB -0.784 41.250 42.059 -0.042 0.000 1.420 102 L HN 0.731 nan 8.230 nan 0.000 0.434 103 T N -0.048 114.474 114.554 -0.053 0.000 2.759 103 T HA -0.132 4.218 4.350 0.000 0.000 0.269 103 T C 1.619 176.323 174.700 0.007 0.000 1.042 103 T CA 1.431 63.507 62.100 -0.040 0.000 1.140 103 T CB 0.041 68.879 68.868 -0.051 0.000 0.864 103 T HN 0.450 nan 8.240 nan 0.000 0.455 104 E N 0.874 121.086 120.200 0.019 0.000 2.489 104 E HA 0.129 4.479 4.350 0.000 0.000 0.193 104 E C 0.720 177.364 176.600 0.073 0.000 1.057 104 E CA 0.011 56.438 56.400 0.045 0.000 0.866 104 E CB 0.011 29.730 29.700 0.031 0.000 0.916 104 E HN 0.465 nan 8.360 nan 0.000 0.500 105 K N 1.362 121.815 120.400 0.088 0.000 2.489 105 K HA 0.032 4.352 4.320 0.000 0.000 0.278 105 K C -0.389 176.380 176.600 0.281 0.000 1.000 105 K CA 0.612 56.992 56.287 0.155 0.000 1.012 105 K CB 0.490 33.081 32.500 0.153 0.000 0.903 105 K HN -0.197 nan 8.250 nan 0.000 0.485 106 T N 5.983 120.628 114.554 0.151 0.000 2.885 106 T HA 0.431 4.781 4.350 0.000 0.000 0.285 106 T C -2.474 172.053 174.700 -0.288 0.000 1.019 106 T CA -1.343 60.726 62.100 -0.052 0.000 1.010 106 T CB 1.748 70.576 68.868 -0.066 0.000 1.022 106 T HN 0.569 nan 8.240 nan 0.000 0.466 107 P HA 0.336 nan 4.420 nan 0.000 0.278 107 P C -1.416 175.694 177.300 -0.317 0.000 1.258 107 P CA -0.626 62.037 63.100 -0.729 0.000 0.811 107 P CB 0.815 31.806 31.700 -1.182 0.000 1.063 108 D N 1.964 122.256 120.400 -0.180 0.000 2.280 108 D HA 0.384 5.024 4.640 0.000 0.000 0.236 108 D C -0.313 175.929 176.300 -0.096 0.000 1.082 108 D CA -0.374 53.561 54.000 -0.109 0.000 0.834 108 D CB 1.143 41.908 40.800 -0.058 0.000 1.100 108 D HN 0.239 nan 8.370 nan 0.000 0.486 109 L N 1.197 122.366 121.223 -0.089 0.000 2.342 109 L HA 0.350 4.691 4.340 0.000 0.000 0.271 109 L C 0.999 177.842 176.870 -0.045 0.000 1.008 109 L CA -1.076 53.723 54.840 -0.068 0.000 0.818 109 L CB 1.919 43.932 42.059 -0.077 0.000 1.296 109 L HN 0.464 nan 8.230 nan 0.000 0.427 110 S N -0.570 115.110 115.700 -0.033 0.000 2.580 110 S HA 0.014 4.484 4.470 0.000 0.000 0.266 110 S C 0.583 175.168 174.600 -0.024 0.000 1.354 110 S CA -0.479 57.706 58.200 -0.024 0.000 1.008 110 S CB 0.694 63.884 63.200 -0.017 0.000 0.898 110 S HN 0.645 nan 8.310 nan 0.000 0.555 111 D N 0.793 121.181 120.400 -0.019 0.000 2.097 111 D HA -0.131 4.509 4.640 0.000 0.000 0.195 111 D C 1.771 178.062 176.300 -0.016 0.000 0.989 111 D CA 1.661 55.650 54.000 -0.018 0.000 0.827 111 D CB -0.360 40.432 40.800 -0.014 0.000 0.966 111 D HN 0.784 nan 8.370 nan 0.000 0.456 112 E N 1.058 121.250 120.200 -0.013 0.000 2.118 112 E HA -0.162 4.188 4.350 0.000 0.000 0.195 112 E C 1.333 177.927 176.600 -0.010 0.000 0.992 112 E CA 1.191 57.586 56.400 -0.010 0.000 0.804 112 E CB -0.073 29.622 29.700 -0.008 0.000 0.741 112 E HN 0.119 nan 8.360 nan 0.000 0.458 113 D N -0.735 119.656 120.400 -0.014 0.000 2.123 113 D HA -0.013 4.628 4.640 0.000 0.000 0.200 113 D C 1.690 177.978 176.300 -0.020 0.000 0.976 113 D CA 1.464 55.455 54.000 -0.016 0.000 0.831 113 D CB -0.380 40.407 40.800 -0.021 0.000 0.974 113 D HN 0.286 nan 8.370 nan 0.000 0.469 114 A N 0.520 123.324 122.820 -0.027 0.000 1.969 114 A HA -0.159 4.161 4.320 0.000 0.000 0.218 114 A C 2.133 179.706 177.584 -0.019 0.000 1.169 114 A CA 1.350 53.368 52.037 -0.031 0.000 0.635 114 A CB -0.411 18.567 19.000 -0.037 0.000 0.810 114 A HN 0.110 nan 8.150 nan 0.000 0.445 115 R N -0.282 120.210 120.500 -0.012 0.000 2.066 115 R HA -0.010 4.330 4.340 0.000 0.000 0.232 115 R C 1.873 178.175 176.300 0.003 0.000 1.131 115 R CA 1.442 57.539 56.100 -0.005 0.000 0.955 115 R CB -0.338 29.959 30.300 -0.005 0.000 0.851 115 R HN 0.507 nan 8.270 nan 0.000 0.432 116 L N 0.642 121.866 121.223 0.002 0.000 2.156 116 L HA -0.138 4.202 4.340 0.000 0.000 0.208 116 L C 2.410 179.290 176.870 0.016 0.000 1.095 116 L CA 0.402 55.247 54.840 0.008 0.000 0.770 116 L CB -0.381 41.681 42.059 0.005 0.000 0.914 116 L HN 0.275 nan 8.230 nan 0.000 0.439 117 L N -0.388 120.840 121.223 0.009 0.000 2.093 117 L HA -0.151 4.189 4.340 0.000 0.000 0.208 117 L C 2.401 179.291 176.870 0.034 0.000 1.085 117 L CA 1.930 56.778 54.840 0.014 0.000 0.755 117 L CB -0.622 41.431 42.059 -0.010 0.000 0.904 117 L HN 0.085 nan 8.230 nan 0.000 0.435 118 T N -1.022 113.545 114.554 0.023 0.000 2.821 118 T HA -0.209 4.141 4.350 0.000 0.000 0.267 118 T C 1.730 176.481 174.700 0.085 0.000 1.046 118 T CA 1.523 63.652 62.100 0.048 0.000 1.139 118 T CB -0.067 68.814 68.868 0.021 0.000 0.871 118 T HN 0.470 nan 8.240 nan 0.000 0.454 119 Q N 0.932 120.763 119.800 0.051 0.000 1.993 119 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 119 Q C 2.527 178.557 176.000 0.051 0.000 0.984 119 Q CA 1.316 57.144 55.803 0.041 0.000 0.837 119 Q CB -0.093 28.659 28.738 0.022 0.000 0.902 119 Q HN 0.349 nan 8.270 nan 0.000 0.423 120 R N -0.370 120.164 120.500 0.056 0.000 2.113 120 R HA -0.259 4.081 4.340 0.000 0.000 0.244 120 R C 2.465 178.808 176.300 0.072 0.000 1.142 120 R CA 2.053 58.188 56.100 0.058 0.000 0.953 120 R CB -0.618 29.718 30.300 0.059 0.000 0.860 120 R HN 0.526 nan 8.270 nan 0.000 0.438 121 H N 0.045 119.116 119.070 0.002 0.000 2.457 121 H HA -0.093 4.463 4.556 0.000 0.000 0.294 121 H C 2.056 177.384 175.328 -0.000 0.000 1.064 121 H CA 1.620 57.667 56.048 -0.001 0.000 1.330 121 H CB 0.091 29.850 29.762 -0.006 0.000 1.395 121 H HN 0.232 nan 8.280 nan 0.000 0.541 122 R N 0.363 120.858 120.500 -0.008 0.000 2.080 122 R HA -0.029 4.311 4.340 0.000 0.000 0.222 122 R C 2.224 178.483 176.300 -0.068 0.000 1.107 122 R CA 1.001 57.066 56.100 -0.058 0.000 0.980 122 R CB 0.044 30.358 30.300 0.023 0.000 0.879 122 R HN 0.154 nan 8.270 nan 0.000 0.439 123 V N 0.797 120.694 119.914 -0.028 0.000 2.379 123 V HA 0.021 4.141 4.120 0.000 0.000 0.245 123 V C 1.610 177.695 176.094 -0.016 0.000 1.044 123 V CA 1.356 63.646 62.300 -0.017 0.000 1.036 123 V CB -0.947 30.877 31.823 0.002 0.000 0.664 123 V HN 0.772 nan 8.190 nan 0.000 0.453 124 G N 1.246 110.035 108.800 -0.017 0.000 2.564 124 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 124 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 124 G C -0.118 174.814 174.900 0.053 0.000 1.242 124 G CA 0.617 45.712 45.100 -0.008 0.000 0.951 124 G HN 0.940 nan 8.290 nan 0.000 0.564 125 K N -1.114 119.311 120.400 0.041 0.000 2.642 125 K HA 0.601 4.921 4.320 0.000 0.000 0.290 125 K C -3.122 173.423 176.600 -0.092 0.000 1.006 125 K CA -1.185 55.151 56.287 0.082 0.000 0.869 125 K CB 1.396 34.017 32.500 0.202 0.000 1.499 125 K HN 0.660 nan 8.250 nan 0.000 0.403 126 P HA 0.089 nan 4.420 nan 0.000 0.274 126 P C -0.011 176.977 177.300 -0.520 0.000 1.246 126 P CA -0.271 62.489 63.100 -0.567 0.000 0.795 126 P CB 0.778 31.893 31.700 -0.975 0.000 1.006 127 Q N -0.271 119.331 119.800 -0.330 0.000 2.124 127 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 127 Q C 0.042 176.019 176.000 -0.038 0.000 0.977 127 Q CA 0.811 56.532 55.803 -0.136 0.000 0.850 127 Q CB -0.445 28.251 28.738 -0.070 0.000 0.901 127 Q HN 0.452 nan 8.270 nan 0.000 0.429 128 F N 0.611 120.468 119.950 -0.155 0.000 3.074 128 F HA -0.220 4.307 4.527 0.000 0.000 0.287 128 F C -0.193 175.654 175.800 0.079 0.000 0.932 128 F CA -0.400 57.459 58.000 -0.235 0.000 0.995 128 F CB -1.453 37.258 39.000 -0.481 0.000 0.966 128 F HN 0.138 nan 8.300 nan 0.000 0.721 129 N N 1.001 119.878 118.700 0.294 0.000 2.508 129 N HA 0.290 5.030 4.740 0.000 0.000 0.285 129 N C 0.393 176.176 175.510 0.454 0.000 1.144 129 N CA -0.698 52.505 53.050 0.255 0.000 0.978 129 N CB 0.810 39.249 38.487 -0.080 0.000 1.180 129 N HN 0.310 nan 8.380 nan 0.000 0.484 130 R N 1.017 121.677 120.500 0.267 0.000 2.640 130 R HA -0.085 4.255 4.340 0.000 0.000 0.270 130 R C 0.381 176.785 176.300 0.174 0.000 1.024 130 R CA -0.113 56.028 56.100 0.068 0.000 1.085 130 R CB 0.412 30.686 30.300 -0.043 0.000 0.963 130 R HN 0.570 nan 8.270 nan 0.000 0.426 131 Q N 3.477 123.292 119.800 0.025 0.000 2.286 131 Q HA -0.129 4.211 4.340 0.000 0.000 0.290 131 Q C -0.748 175.282 176.000 0.050 0.000 1.049 131 Q CA 0.316 56.165 55.803 0.077 0.000 0.923 131 Q CB 0.563 29.302 28.738 0.002 0.000 1.183 131 Q HN 0.720 nan 8.270 nan 0.000 0.383 132 D N 1.029 121.458 120.400 0.049 0.000 3.039 132 D HA -0.268 4.372 4.640 0.000 0.000 0.222 132 D C 0.910 177.056 176.300 -0.257 0.000 1.179 132 D CA 1.525 55.403 54.000 -0.204 0.000 0.880 132 D CB -1.466 39.226 40.800 -0.180 0.000 1.115 132 D HN 0.969 nan 8.370 nan 0.000 0.416 133 H N 0.120 119.187 119.070 -0.005 0.000 2.457 133 H HA -0.166 4.390 4.556 0.000 0.000 0.297 133 H C 1.756 177.083 175.328 -0.002 0.000 1.092 133 H CA 1.964 58.014 56.048 0.003 0.000 1.309 133 H CB -0.615 29.185 29.762 0.064 0.000 1.382 133 H HN 0.646 nan 8.280 nan 0.000 0.535 134 H N 0.265 118.831 119.070 -0.839 0.000 2.547 134 H HA 0.202 4.758 4.556 0.000 0.000 0.272 134 H C 1.637 176.843 175.328 -0.203 0.000 0.989 134 H CA 0.399 56.145 56.048 -0.505 0.000 1.214 134 H CB 0.047 29.498 29.762 -0.517 0.000 1.389 134 H HN 0.261 nan 8.280 nan 0.000 0.577 135 K N -0.468 119.539 120.400 -0.656 0.000 2.379 135 K HA 0.110 4.430 4.320 0.000 0.000 0.194 135 K C -0.080 176.407 176.600 -0.188 0.000 1.031 135 K CA 0.218 56.268 56.287 -0.394 0.000 1.037 135 K CB 0.534 32.774 32.500 -0.433 0.000 0.824 135 K HN -0.008 nan 8.250 nan 0.000 0.516 136 K N 0.626 120.937 120.400 -0.147 0.000 2.615 136 K HA 0.180 4.500 4.320 0.000 0.000 0.249 136 K C -0.181 176.400 176.600 -0.031 0.000 0.977 136 K CA -0.224 56.019 56.287 -0.074 0.000 0.833 136 K CB 1.145 33.602 32.500 -0.071 0.000 1.208 136 K HN -0.258 nan 8.250 nan 0.000 0.443 137 K N 1.638 122.030 120.400 -0.013 0.000 2.113 137 K HA -0.218 4.102 4.320 0.000 0.000 0.208 137 K C 1.299 177.907 176.600 0.012 0.000 1.047 137 K CA 1.911 58.204 56.287 0.010 0.000 0.928 137 K CB 0.017 32.522 32.500 0.008 0.000 0.716 137 K HN 0.545 nan 8.250 nan 0.000 0.446 138 R N 0.533 121.033 120.500 -0.000 0.000 2.328 138 R HA 0.003 4.343 4.340 0.000 0.000 0.207 138 R C 0.074 176.376 176.300 0.002 0.000 1.056 138 R CA 0.456 56.555 56.100 -0.000 0.000 1.016 138 R CB -0.077 30.218 30.300 -0.008 0.000 0.872 138 R HN -0.146 nan 8.270 nan 0.000 0.471 139 V N 2.880 122.799 119.914 0.008 0.000 2.318 139 V HA 0.143 4.263 4.120 0.000 0.000 0.271 139 V C 0.349 176.479 176.094 0.061 0.000 1.030 139 V CA -0.622 61.688 62.300 0.017 0.000 0.844 139 V CB 1.039 32.862 31.823 0.001 0.000 1.015 139 V HN 0.449 nan 8.190 nan 0.000 0.460 140 S N 3.190 118.916 115.700 0.043 0.000 2.624 140 S HA 0.099 4.569 4.470 0.000 0.000 0.263 140 S C 1.320 175.946 174.600 0.043 0.000 1.287 140 S CA 0.431 58.659 58.200 0.047 0.000 0.990 140 S CB 1.325 64.537 63.200 0.019 0.000 0.950 140 S HN 0.626 nan 8.310 nan 0.000 0.561 141 T N 1.132 115.670 114.554 -0.027 0.000 2.962 141 T HA 0.020 4.370 4.350 0.000 0.000 0.270 141 T C 1.031 175.704 174.700 -0.046 0.000 1.088 141 T CA 1.097 63.091 62.100 -0.178 0.000 1.127 141 T CB -0.652 68.051 68.868 -0.276 0.000 0.883 141 T HN 0.757 nan 8.240 nan 0.000 0.493 142 S N 1.748 117.451 115.700 0.004 0.000 2.626 142 S HA -0.042 4.428 4.470 0.000 0.000 0.303 142 S C -0.154 174.499 174.600 0.088 0.000 1.256 142 S CA -0.565 57.667 58.200 0.053 0.000 1.069 142 S CB -0.157 63.062 63.200 0.030 0.000 0.807 142 S HN 0.500 nan 8.310 nan 0.000 0.500 143 W N 6.945 128.235 121.300 -0.017 0.000 2.264 143 W HA 0.212 4.872 4.660 0.000 0.000 0.331 143 W C -0.296 176.220 176.519 -0.005 0.000 1.364 143 W CA -0.312 57.030 57.345 -0.004 0.000 1.253 143 W CB 0.327 29.777 29.460 -0.016 0.000 1.215 143 W HN 0.593 nan 8.180 nan 0.000 0.561 144 R N 5.362 125.237 120.500 -1.042 0.000 2.574 144 R HA 0.140 4.480 4.340 0.000 0.000 0.288 144 R C -0.398 175.210 176.300 -1.154 0.000 1.004 144 R CA -1.081 54.553 56.100 -0.776 0.000 0.895 144 R CB 2.114 32.177 30.300 -0.395 0.000 1.191 144 R HN 0.542 nan 8.270 nan 0.000 0.444 145 K N 4.396 124.432 120.400 -0.605 0.000 2.484 145 K HA 0.058 4.378 4.320 0.000 0.000 0.280 145 K C -1.887 174.545 176.600 -0.281 0.000 1.013 145 K CA -0.800 55.321 56.287 -0.277 0.000 1.029 145 K CB 0.459 32.961 32.500 0.003 0.000 0.902 145 K HN 0.227 nan 8.250 nan 0.000 0.481 146 P HA 0.066 nan 4.420 nan 0.000 0.276 146 P C -0.652 176.613 177.300 -0.058 0.000 1.253 146 P CA -0.057 62.962 63.100 -0.135 0.000 0.766 146 P CB 0.885 32.550 31.700 -0.059 0.000 0.845 147 R N 2.046 122.509 120.500 -0.062 0.000 2.335 147 R HA 0.149 4.489 4.340 0.000 0.000 0.210 147 R C 1.295 177.582 176.300 -0.021 0.000 0.892 147 R CA -0.083 55.998 56.100 -0.033 0.000 1.048 147 R CB 0.056 30.332 30.300 -0.040 0.000 1.067 147 R HN 0.524 nan 8.270 nan 0.000 0.524 148 G N 1.677 110.462 108.800 -0.025 0.000 2.321 148 G HA2 -0.099 3.861 3.960 0.000 0.000 0.237 148 G HA3 -0.099 3.861 3.960 0.000 0.000 0.237 148 G C 0.768 175.666 174.900 -0.004 0.000 1.282 148 G CA -0.277 44.813 45.100 -0.016 0.000 0.886 148 G HN 0.090 nan 8.290 nan 0.000 0.528 149 Q N 1.361 121.160 119.800 -0.002 0.000 2.170 149 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 149 Q C 2.420 178.423 176.000 0.007 0.000 0.976 149 Q CA 1.136 56.941 55.803 0.003 0.000 0.858 149 Q CB -0.067 28.672 28.738 0.002 0.000 0.907 149 Q HN 0.701 nan 8.270 nan 0.000 0.433 150 L N 0.293 121.518 121.223 0.004 0.000 2.640 150 L HA 0.164 4.504 4.340 0.000 0.000 0.230 150 L C 0.921 177.796 176.870 0.009 0.000 1.123 150 L CA -0.370 54.474 54.840 0.006 0.000 0.900 150 L CB 0.268 42.329 42.059 0.003 0.000 1.146 150 L HN -0.092 nan 8.230 nan 0.000 0.484 151 S N 0.883 116.587 115.700 0.007 0.000 2.673 151 S HA -0.067 4.403 4.470 0.000 0.000 0.308 151 S C 1.476 176.090 174.600 0.024 0.000 1.246 151 S CA -0.239 57.967 58.200 0.011 0.000 1.077 151 S CB 0.425 63.629 63.200 0.007 0.000 0.814 151 S HN 0.159 nan 8.310 nan 0.000 0.503 152 K N 4.214 124.630 120.400 0.027 0.000 2.057 152 K HA -0.131 4.189 4.320 0.000 0.000 0.207 152 K C 2.098 178.730 176.600 0.053 0.000 1.049 152 K CA 1.510 57.818 56.287 0.036 0.000 0.931 152 K CB -0.550 31.970 32.500 0.034 0.000 0.714 152 K HN 0.843 nan 8.250 nan 0.000 0.440 153 Q N 0.905 120.743 119.800 0.063 0.000 2.079 153 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 153 Q C 2.295 178.358 176.000 0.106 0.000 0.974 153 Q CA 1.144 57.005 55.803 0.097 0.000 0.840 153 Q CB 0.058 28.868 28.738 0.120 0.000 0.898 153 Q HN 0.189 nan 8.270 nan 0.000 0.430 154 R N 0.179 120.727 120.500 0.081 0.000 2.096 154 R HA -0.115 4.225 4.340 0.000 0.000 0.235 154 R C 1.867 178.212 176.300 0.074 0.000 1.127 154 R CA 1.441 57.590 56.100 0.081 0.000 0.968 154 R CB 0.017 30.346 30.300 0.049 0.000 0.861 154 R HN 0.180 nan 8.270 nan 0.000 0.440 155 R N -0.803 119.732 120.500 0.059 0.000 2.307 155 R HA 0.045 4.386 4.340 0.000 0.000 0.199 155 R C 0.791 177.126 176.300 0.058 0.000 1.000 155 R CA 0.589 56.719 56.100 0.051 0.000 1.023 155 R CB 0.249 30.572 30.300 0.038 0.000 0.908 155 R HN 0.514 nan 8.270 nan 0.000 0.473 156 G N 1.604 110.448 108.800 0.073 0.000 2.198 156 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 156 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 156 G C 0.074 175.011 174.900 0.062 0.000 1.042 156 G CA -0.290 44.857 45.100 0.078 0.000 0.791 156 G HN 0.252 nan 8.290 nan 0.000 0.502 157 I N 0.567 121.170 120.570 0.055 0.000 2.533 157 I HA 0.119 4.289 4.170 0.000 0.000 0.284 157 I C 1.246 177.389 176.117 0.042 0.000 1.109 157 I CA -0.179 61.147 61.300 0.043 0.000 1.412 157 I CB 0.858 38.881 38.000 0.037 0.000 1.396 157 I HN 0.155 nan 8.210 nan 0.000 0.543 158 K N 5.595 126.016 120.400 0.034 0.000 2.453 158 K HA 0.106 4.426 4.320 0.000 0.000 0.280 158 K C 0.907 177.521 176.600 0.023 0.000 1.045 158 K CA 1.070 57.374 56.287 0.029 0.000 1.059 158 K CB 0.127 32.641 32.500 0.022 0.000 0.901 158 K HN 0.956 nan 8.250 nan 0.000 0.475 159 G N 4.117 112.930 108.800 0.021 0.000 2.253 159 G HA2 -0.163 3.797 3.960 0.000 0.000 0.209 159 G HA3 -0.163 3.797 3.960 0.000 0.000 0.209 159 G C 0.519 175.433 174.900 0.022 0.000 0.997 159 G CA -0.314 44.794 45.100 0.013 0.000 0.640 159 G HN 0.576 nan 8.290 nan 0.000 0.496 160 K N 1.497 121.922 120.400 0.041 0.000 2.417 160 K HA 0.468 4.788 4.320 0.000 0.000 0.196 160 K C 1.183 177.832 176.600 0.081 0.000 1.023 160 K CA 0.767 57.091 56.287 0.063 0.000 1.122 160 K CB -0.013 32.529 32.500 0.069 0.000 0.850 160 K HN 1.747 nan 8.250 nan 0.000 0.521 161 G N 1.737 110.567 108.800 0.051 0.000 2.721 161 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 161 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 161 G C -1.075 173.853 174.900 0.048 0.000 1.236 161 G CA -0.881 44.239 45.100 0.033 0.000 0.786 161 G HN 0.145 nan 8.290 nan 0.000 0.616 162 D N 0.338 120.697 120.400 -0.069 0.000 2.372 162 D HA 0.452 5.092 4.640 0.000 0.000 0.243 162 D C 0.574 176.910 176.300 0.060 0.000 1.121 162 D CA 0.638 54.611 54.000 -0.045 0.000 0.898 162 D CB 1.359 41.997 40.800 -0.270 0.000 1.202 162 D HN 0.352 nan 8.370 nan 0.000 0.428 163 T N 1.093 115.753 114.554 0.176 0.000 2.799 163 T HA 0.198 4.548 4.350 0.000 0.000 0.286 163 T C 0.194 174.903 174.700 0.016 0.000 0.973 163 T CA -0.625 61.601 62.100 0.210 0.000 1.035 163 T CB 0.899 69.939 68.868 0.286 0.000 0.932 163 T HN 0.009 nan 8.240 nan 0.000 0.469 164 V N 5.862 125.506 119.914 -0.451 0.000 2.625 164 V HA 0.070 4.190 4.120 0.000 0.000 0.305 164 V C 0.535 176.520 176.094 -0.182 0.000 1.055 164 V CA 0.916 62.786 62.300 -0.717 0.000 1.209 164 V CB -0.121 31.124 31.823 -0.964 0.000 0.877 164 V HN 0.847 nan 8.190 nan 0.000 0.489 165 E N 2.509 122.689 120.200 -0.033 0.000 2.390 165 E HA 0.545 4.895 4.350 0.000 0.000 0.277 165 E C 0.591 177.262 176.600 0.118 0.000 0.939 165 E CA -0.319 56.154 56.400 0.121 0.000 0.769 165 E CB 1.960 31.814 29.700 0.257 0.000 1.251 165 E HN 0.541 nan 8.360 nan 0.000 0.450 166 A N 1.692 124.545 122.820 0.054 0.000 1.978 166 A HA -0.127 4.193 4.320 0.000 0.000 0.220 166 A C 1.909 179.515 177.584 0.038 0.000 1.170 166 A CA 2.015 54.070 52.037 0.030 0.000 0.636 166 A CB -0.917 18.089 19.000 0.011 0.000 0.810 166 A HN 0.737 nan 8.150 nan 0.000 0.448 167 G N -1.704 107.110 108.800 0.022 0.000 2.516 167 G HA2 -0.178 3.782 3.960 0.000 0.000 0.221 167 G HA3 -0.178 3.782 3.960 0.000 0.000 0.221 167 G C 1.079 175.888 174.900 -0.153 0.000 1.107 167 G CA 0.939 45.988 45.100 -0.085 0.000 0.747 167 G HN 0.502 nan 8.290 nan 0.000 0.567 168 F N 0.538 120.487 119.950 -0.001 0.000 2.789 168 F HA 0.308 4.835 4.527 0.000 0.000 0.300 168 F C 1.570 177.368 175.800 -0.002 0.000 1.132 168 F CA -0.342 57.675 58.000 0.030 0.000 1.404 168 F CB 0.218 39.276 39.000 0.097 0.000 1.114 168 F HN -0.178 nan 8.300 nan 0.000 0.584 169 R N 1.309 121.872 120.500 0.106 0.000 2.697 169 R HA 0.031 4.371 4.340 0.000 0.000 0.265 169 R C 0.699 177.026 176.300 0.045 0.000 1.009 169 R CA 0.201 56.333 56.100 0.052 0.000 1.099 169 R CB 0.196 30.507 30.300 0.019 0.000 0.965 169 R HN 0.188 nan 8.270 nan 0.000 0.428 170 S N 2.252 117.975 115.700 0.038 0.000 2.632 170 S HA 0.420 4.890 4.470 0.000 0.000 0.267 170 S C -2.374 172.238 174.600 0.020 0.000 1.276 170 S CA -1.435 56.785 58.200 0.034 0.000 0.998 170 S CB 0.888 64.110 63.200 0.036 0.000 0.953 170 S HN 0.287 nan 8.310 nan 0.000 0.547 171 P HA 0.174 nan 4.420 nan 0.000 0.263 171 P C 0.739 178.046 177.300 0.011 0.000 1.195 171 P CA 0.024 63.130 63.100 0.011 0.000 0.762 171 P CB 0.116 31.823 31.700 0.010 0.000 0.799 172 T N 2.891 117.449 114.554 0.008 0.000 2.653 172 T HA -0.275 4.075 4.350 0.000 0.000 0.268 172 T C 1.718 176.424 174.700 0.010 0.000 1.035 172 T CA 2.173 64.278 62.100 0.009 0.000 1.154 172 T CB -0.581 68.291 68.868 0.006 0.000 0.862 172 T HN 0.502 nan 8.240 nan 0.000 0.441 173 A N -0.137 122.688 122.820 0.008 0.000 2.178 173 A HA 0.098 4.418 4.320 0.000 0.000 0.218 173 A C 2.096 179.687 177.584 0.011 0.000 1.157 173 A CA 1.032 53.074 52.037 0.008 0.000 0.689 173 A CB -0.145 18.858 19.000 0.004 0.000 0.787 173 A HN 0.427 nan 8.150 nan 0.000 0.465 174 V N -1.695 118.228 119.914 0.015 0.000 3.426 174 V HA 0.142 4.262 4.120 0.000 0.000 0.271 174 V C 0.926 177.037 176.094 0.027 0.000 1.530 174 V CA -0.279 62.033 62.300 0.020 0.000 1.021 174 V CB -0.211 31.623 31.823 0.018 0.000 0.824 174 V HN 0.548 nan 8.190 nan 0.000 0.432 175 R N 1.339 121.853 120.500 0.024 0.000 2.486 175 R HA 0.181 4.521 4.340 0.000 0.000 0.304 175 R C 1.349 177.668 176.300 0.031 0.000 0.913 175 R CA 1.502 57.617 56.100 0.026 0.000 1.124 175 R CB -0.237 30.075 30.300 0.020 0.000 0.891 175 R HN 0.567 nan 8.270 nan 0.000 0.410 176 G N 3.130 111.951 108.800 0.034 0.000 2.195 176 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 176 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 176 G C -0.079 174.859 174.900 0.062 0.000 0.984 176 G CA 0.176 45.302 45.100 0.042 0.000 0.633 176 G HN 0.578 nan 8.290 nan 0.000 0.525 177 K N 1.040 121.479 120.400 0.064 0.000 2.295 177 K HA 0.279 4.599 4.320 0.000 0.000 0.270 177 K C 0.684 177.354 176.600 0.118 0.000 1.011 177 K CA -0.623 55.722 56.287 0.097 0.000 0.953 177 K CB 0.456 33.001 32.500 0.076 0.000 0.956 177 K HN 0.408 nan 8.250 nan 0.000 0.477 178 H N 4.505 123.621 119.070 0.076 0.000 2.852 178 H HA -0.001 4.555 4.556 0.000 0.000 0.362 178 H C -1.618 173.751 175.328 0.068 0.000 1.122 178 H CA -1.163 54.933 56.048 0.081 0.000 1.419 178 H CB 1.122 30.954 29.762 0.117 0.000 1.401 178 H HN 0.438 nan 8.280 nan 0.000 0.609 179 P HA -0.192 nan 4.420 nan 0.000 0.217 179 P C 1.390 178.711 177.300 0.036 0.000 1.148 179 P CA 1.846 64.870 63.100 -0.126 0.000 0.828 179 P CB 0.020 31.601 31.700 -0.198 0.000 0.783 180 S N -1.308 114.570 115.700 0.296 0.000 2.442 180 S HA 0.057 4.527 4.470 0.000 0.000 0.236 180 S C 1.829 176.459 174.600 0.050 0.000 1.007 180 S CA 1.351 59.692 58.200 0.236 0.000 0.965 180 S CB -1.266 62.179 63.200 0.409 0.000 0.773 180 S HN 0.363 nan 8.310 nan 0.000 0.504 181 G N -0.248 108.600 108.800 0.080 0.000 2.253 181 G HA2 -0.176 3.784 3.960 0.000 0.000 0.209 181 G HA3 -0.176 3.784 3.960 0.000 0.000 0.209 181 G C 0.009 174.885 174.900 -0.041 0.000 0.997 181 G CA -0.263 44.812 45.100 -0.041 0.000 0.640 181 G HN 0.486 nan 8.290 nan 0.000 0.496 182 F N 2.038 122.027 119.950 0.066 0.000 2.506 182 F HA 0.444 4.971 4.527 0.000 0.000 0.351 182 F C 1.017 176.842 175.800 0.041 0.000 1.136 182 F CA -0.061 57.954 58.000 0.024 0.000 1.298 182 F CB 0.625 39.600 39.000 -0.041 0.000 1.145 182 F HN -0.082 nan 8.300 nan 0.000 0.593 183 E N 2.565 122.931 120.200 0.276 0.000 2.249 183 E HA 0.158 4.508 4.350 0.000 0.000 0.280 183 E C -0.600 176.073 176.600 0.123 0.000 1.016 183 E CA -0.339 56.155 56.400 0.156 0.000 0.830 183 E CB 1.229 30.994 29.700 0.108 0.000 1.081 183 E HN 0.571 nan 8.360 nan 0.000 0.395 184 E N 1.093 121.344 120.200 0.084 0.000 2.266 184 E HA 0.358 4.708 4.350 0.000 0.000 0.277 184 E C -0.735 175.867 176.600 0.002 0.000 1.018 184 E CA -0.633 55.783 56.400 0.026 0.000 0.840 184 E CB 1.774 31.498 29.700 0.041 0.000 1.082 184 E HN 0.089 nan 8.360 nan 0.000 0.395 185 V N 3.157 123.049 119.914 -0.037 0.000 2.483 185 V HA 0.264 4.384 4.120 0.000 0.000 0.297 185 V C -0.147 175.905 176.094 -0.070 0.000 1.027 185 V CA -0.881 61.395 62.300 -0.039 0.000 0.855 185 V CB 1.515 33.313 31.823 -0.041 0.000 0.995 185 V HN 0.559 nan 8.190 nan 0.000 0.424 186 R N 3.302 123.760 120.500 -0.069 0.000 2.401 186 R HA 0.509 4.849 4.340 0.000 0.000 0.299 186 R C -0.939 175.229 176.300 -0.220 0.000 1.064 186 R CA 0.232 56.248 56.100 -0.141 0.000 1.000 186 R CB 1.032 31.276 30.300 -0.093 0.000 0.973 186 R HN 0.538 nan 8.270 nan 0.000 0.438 187 V N 5.675 125.401 119.914 -0.313 0.000 2.588 187 V HA 0.329 4.449 4.120 0.000 0.000 0.304 187 V C -0.221 175.628 176.094 -0.408 0.000 1.042 187 V CA -0.388 61.749 62.300 -0.271 0.000 0.877 187 V CB 1.805 33.545 31.823 -0.138 0.000 0.996 187 V HN 0.988 nan 8.190 nan 0.000 0.425 188 H N 5.466 124.529 119.070 -0.012 0.000 2.874 188 H HA 0.307 4.863 4.556 0.000 0.000 0.264 188 H C 0.398 175.720 175.328 -0.010 0.000 1.007 188 H CA 0.484 56.527 56.048 -0.009 0.000 1.207 188 H CB 0.762 30.521 29.762 -0.005 0.000 1.487 188 H HN 0.814 nan 8.280 nan 0.000 0.505 189 N N -1.157 117.589 118.700 0.077 0.000 3.308 189 N HA 0.044 4.784 4.740 0.000 0.000 0.276 189 N C 0.324 175.842 175.510 0.013 0.000 1.533 189 N CA -0.506 52.569 53.050 0.041 0.000 0.878 189 N CB 1.713 40.230 38.487 0.049 0.000 1.566 189 N HN -0.268 nan 8.380 nan 0.000 0.546 190 V N 0.662 120.579 119.914 0.006 0.000 2.343 190 V HA -0.197 3.923 4.120 0.000 0.000 0.247 190 V C 1.616 177.709 176.094 -0.002 0.000 1.051 190 V CA 1.834 64.131 62.300 -0.005 0.000 1.036 190 V CB -0.770 31.050 31.823 -0.005 0.000 0.654 190 V HN 0.655 nan 8.190 nan 0.000 0.451 191 D N 0.069 120.473 120.400 0.006 0.000 2.263 191 D HA -0.164 4.476 4.640 0.000 0.000 0.208 191 D C 1.523 177.829 176.300 0.009 0.000 0.971 191 D CA 1.145 55.149 54.000 0.007 0.000 0.867 191 D CB -0.152 40.654 40.800 0.011 0.000 0.929 191 D HN 0.450 nan 8.370 nan 0.000 0.492 192 D N 0.463 120.871 120.400 0.014 0.000 2.348 192 D HA -0.018 4.622 4.640 0.000 0.000 0.216 192 D C 2.172 178.467 176.300 -0.008 0.000 0.970 192 D CA 0.113 54.121 54.000 0.014 0.000 0.889 192 D CB 0.090 40.905 40.800 0.025 0.000 0.912 192 D HN 0.291 nan 8.370 nan 0.000 0.524 193 L N 0.411 121.625 121.223 -0.016 0.000 2.395 193 L HA 0.011 4.351 4.340 0.000 0.000 0.218 193 L C 1.151 178.010 176.870 -0.018 0.000 1.130 193 L CA 0.262 55.087 54.840 -0.026 0.000 0.826 193 L CB -0.110 41.931 42.059 -0.030 0.000 0.941 193 L HN -0.089 nan 8.230 nan 0.000 0.451 194 E N 0.360 120.554 120.200 -0.009 0.000 2.299 194 E HA 0.215 4.565 4.350 0.000 0.000 0.272 194 E C 0.893 177.491 176.600 -0.003 0.000 1.043 194 E CA 0.675 57.071 56.400 -0.006 0.000 0.895 194 E CB 0.383 30.082 29.700 -0.002 0.000 1.011 194 E HN 0.280 nan 8.360 nan 0.000 0.432 195 G N 2.877 111.675 108.800 -0.003 0.000 2.159 195 G HA2 -0.230 3.730 3.960 0.000 0.000 0.227 195 G HA3 -0.230 3.730 3.960 0.000 0.000 0.227 195 G C -0.067 174.833 174.900 0.000 0.000 0.986 195 G CA 0.004 45.104 45.100 0.001 0.000 0.651 195 G HN 0.501 nan 8.290 nan 0.000 0.523 196 V N 1.527 121.437 119.914 -0.006 0.000 2.383 196 V HA 0.480 4.600 4.120 0.000 0.000 0.275 196 V C 0.059 176.152 176.094 -0.003 0.000 1.036 196 V CA -0.323 61.971 62.300 -0.009 0.000 0.889 196 V CB 1.724 33.530 31.823 -0.028 0.000 0.985 196 V HN 0.350 nan 8.190 nan 0.000 0.459 197 D N 4.225 124.633 120.400 0.013 0.000 2.393 197 D HA 0.237 4.877 4.640 0.000 0.000 0.232 197 D C 1.340 177.669 176.300 0.048 0.000 1.192 197 D CA 0.062 54.079 54.000 0.028 0.000 0.882 197 D CB 1.420 42.243 40.800 0.037 0.000 1.038 197 D HN 0.583 nan 8.370 nan 0.000 0.499 198 G N 3.276 112.094 108.800 0.031 0.000 2.564 198 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 198 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 198 G C 1.035 176.034 174.900 0.164 0.000 1.124 198 G CA 0.234 45.358 45.100 0.039 0.000 0.764 198 G HN 0.503 nan 8.290 nan 0.000 0.550 199 D N -0.656 119.833 120.400 0.147 0.000 2.271 199 D HA 0.015 4.655 4.640 0.000 0.000 0.206 199 D C 2.026 178.437 176.300 0.186 0.000 0.967 199 D CA 0.865 54.957 54.000 0.153 0.000 0.867 199 D CB 0.382 41.222 40.800 0.067 0.000 0.960 199 D HN 0.217 nan 8.370 nan 0.000 0.509 200 T N -0.066 114.612 114.554 0.207 0.000 2.955 200 T HA 0.109 4.459 4.350 0.000 0.000 0.251 200 T C 0.271 175.182 174.700 0.352 0.000 1.002 200 T CA 0.046 62.256 62.100 0.184 0.000 0.970 200 T CB 1.291 70.212 68.868 0.089 0.000 1.091 200 T HN 0.029 nan 8.240 nan 0.000 0.495 201 E N 0.482 120.870 120.200 0.313 0.000 2.288 201 E HA 0.745 5.095 4.350 0.000 0.000 0.268 201 E C -1.082 175.402 176.600 -0.193 0.000 0.885 201 E CA -0.880 55.625 56.400 0.175 0.000 0.767 201 E CB 2.350 32.081 29.700 0.052 0.000 1.220 201 E HN 0.215 nan 8.360 nan 0.000 0.427 202 A N 1.489 124.062 122.820 -0.411 0.000 2.354 202 A HA 0.672 4.992 4.320 0.000 0.000 0.321 202 A C -1.073 176.315 177.584 -0.327 0.000 1.125 202 A CA -0.668 50.951 52.037 -0.696 0.000 0.799 202 A CB 1.729 20.120 19.000 -1.015 0.000 1.293 202 A HN 0.367 nan 8.150 nan 0.000 0.452 203 V N 0.903 120.648 119.914 -0.282 0.000 2.630 203 V HA 0.692 4.812 4.120 0.000 0.000 0.305 203 V C -0.119 175.879 176.094 -0.161 0.000 1.046 203 V CA -0.737 61.454 62.300 -0.181 0.000 0.934 203 V CB 1.645 33.379 31.823 -0.148 0.000 1.003 203 V HN 0.921 nan 8.190 nan 0.000 0.451 204 R N 5.574 125.997 120.500 -0.128 0.000 2.371 204 R HA 0.535 4.875 4.340 0.000 0.000 0.312 204 R C -0.948 175.279 176.300 -0.121 0.000 0.980 204 R CA -0.542 55.494 56.100 -0.106 0.000 0.867 204 R CB 0.956 31.212 30.300 -0.073 0.000 1.163 204 R HN 0.738 nan 8.270 nan 0.000 0.492 205 I N 4.173 124.681 120.570 -0.104 0.000 2.517 205 I HA 0.135 4.305 4.170 0.000 0.000 0.285 205 I C 0.902 176.961 176.117 -0.096 0.000 1.106 205 I CA -0.146 61.089 61.300 -0.109 0.000 1.402 205 I CB 1.236 39.194 38.000 -0.069 0.000 1.399 205 I HN 0.702 nan 8.210 nan 0.000 0.535 206 A N 4.905 127.636 122.820 -0.148 0.000 2.561 206 A HA 0.043 4.363 4.320 0.000 0.000 0.234 206 A C 1.512 179.096 177.584 -0.001 0.000 1.055 206 A CA 0.402 52.399 52.037 -0.068 0.000 0.756 206 A CB 0.168 19.164 19.000 -0.007 0.000 0.986 206 A HN 0.936 nan 8.150 nan 0.000 0.505 207 S N 2.033 117.743 115.700 0.017 0.000 2.399 207 S HA -0.197 4.273 4.470 0.000 0.000 0.231 207 S C 1.641 176.259 174.600 0.031 0.000 1.022 207 S CA 1.511 59.724 58.200 0.022 0.000 0.983 207 S CB -0.304 62.910 63.200 0.024 0.000 0.803 207 S HN 0.764 nan 8.310 nan 0.000 0.480 208 K N 0.906 121.334 120.400 0.047 0.000 2.152 208 K HA 0.033 4.353 4.320 0.000 0.000 0.206 208 K C 0.121 176.747 176.600 0.043 0.000 1.048 208 K CA 0.646 56.962 56.287 0.047 0.000 0.933 208 K CB -0.489 32.048 32.500 0.062 0.000 0.721 208 K HN 0.269 nan 8.250 nan 0.000 0.447 209 V N 1.833 121.777 119.914 0.049 0.000 2.617 209 V HA -0.033 4.087 4.120 0.000 0.000 0.304 209 V C 1.028 177.136 176.094 0.023 0.000 1.040 209 V CA 0.119 62.442 62.300 0.038 0.000 1.149 209 V CB 0.630 32.471 31.823 0.031 0.000 0.914 209 V HN 0.320 nan 8.190 nan 0.000 0.487 210 G N 3.054 111.866 108.800 0.020 0.000 2.599 210 G HA2 0.441 4.401 3.960 0.000 0.000 0.264 210 G HA3 0.441 4.401 3.960 0.000 0.000 0.264 210 G C 1.033 175.939 174.900 0.010 0.000 1.200 210 G CA -0.030 45.078 45.100 0.014 0.000 0.896 210 G HN 1.026 nan 8.290 nan 0.000 0.536 211 A N 0.441 123.267 122.820 0.009 0.000 1.908 211 A HA -0.123 4.197 4.320 0.000 0.000 0.218 211 A C 2.343 179.929 177.584 0.003 0.000 1.181 211 A CA 1.984 54.025 52.037 0.007 0.000 0.627 211 A CB -0.492 18.513 19.000 0.009 0.000 0.818 211 A HN 0.700 nan 8.150 nan 0.000 0.445 212 R N -0.163 120.340 120.500 0.004 0.000 2.080 212 R HA -0.189 4.151 4.340 0.000 0.000 0.236 212 R C 2.281 178.581 176.300 0.000 0.000 1.137 212 R CA 2.115 58.216 56.100 0.002 0.000 0.943 212 R CB -0.342 29.959 30.300 0.003 0.000 0.846 212 R HN 0.508 nan 8.270 nan 0.000 0.431 213 K N 0.116 120.518 120.400 0.003 0.000 2.148 213 K HA -0.113 4.207 4.320 0.000 0.000 0.204 213 K C 2.240 178.838 176.600 -0.003 0.000 1.050 213 K CA 1.135 57.423 56.287 0.002 0.000 0.942 213 K CB 0.054 32.559 32.500 0.009 0.000 0.724 213 K HN 0.165 nan 8.250 nan 0.000 0.446 214 R N 0.401 120.899 120.500 -0.004 0.000 2.092 214 R HA -0.139 4.201 4.340 0.000 0.000 0.231 214 R C 2.218 178.507 176.300 -0.018 0.000 1.119 214 R CA 1.630 57.723 56.100 -0.012 0.000 0.970 214 R CB -0.089 30.206 30.300 -0.008 0.000 0.864 214 R HN 0.357 nan 8.270 nan 0.000 0.440 215 E N 0.756 120.948 120.200 -0.014 0.000 2.058 215 E HA -0.228 4.122 4.350 0.000 0.000 0.194 215 E C 1.968 178.556 176.600 -0.020 0.000 0.997 215 E CA 1.293 57.683 56.400 -0.018 0.000 0.801 215 E CB 0.135 29.828 29.700 -0.012 0.000 0.746 215 E HN 0.235 nan 8.360 nan 0.000 0.450 216 R N 0.142 120.633 120.500 -0.015 0.000 2.073 216 R HA -0.114 4.226 4.340 0.000 0.000 0.234 216 R C 2.569 178.857 176.300 -0.021 0.000 1.134 216 R CA 1.669 57.760 56.100 -0.016 0.000 0.952 216 R CB -0.381 29.913 30.300 -0.010 0.000 0.850 216 R HN 0.298 nan 8.270 nan 0.000 0.433 217 I N 0.877 121.433 120.570 -0.022 0.000 2.208 217 I HA -0.279 3.891 4.170 0.000 0.000 0.245 217 I C 2.128 178.220 176.117 -0.041 0.000 1.097 217 I CA 1.486 62.768 61.300 -0.030 0.000 1.363 217 I CB -0.312 37.669 38.000 -0.031 0.000 1.051 217 I HN 0.265 nan 8.210 nan 0.000 0.413 218 E N 0.649 120.823 120.200 -0.043 0.000 2.110 218 E HA -0.257 4.093 4.350 0.000 0.000 0.193 218 E C 2.030 178.599 176.600 -0.051 0.000 0.988 218 E CA 1.498 57.865 56.400 -0.054 0.000 0.804 218 E CB -0.068 29.598 29.700 -0.057 0.000 0.745 218 E HN 0.645 nan 8.360 nan 0.000 0.458 219 E N 0.703 120.879 120.200 -0.040 0.000 2.216 219 E HA -0.172 4.178 4.350 0.000 0.000 0.192 219 E C 1.756 178.336 176.600 -0.034 0.000 0.988 219 E CA 0.819 57.197 56.400 -0.036 0.000 0.834 219 E CB 0.045 29.727 29.700 -0.028 0.000 0.772 219 E HN 0.045 nan 8.360 nan 0.000 0.479 220 E N 0.985 121.165 120.200 -0.032 0.000 2.158 220 E HA 0.026 4.376 4.350 0.000 0.000 0.191 220 E C 1.883 178.461 176.600 -0.036 0.000 0.982 220 E CA 1.179 57.561 56.400 -0.030 0.000 0.823 220 E CB -0.050 29.634 29.700 -0.025 0.000 0.766 220 E HN 0.394 nan 8.360 nan 0.000 0.468 221 A N 0.491 123.283 122.820 -0.047 0.000 1.897 221 A HA -0.162 4.158 4.320 0.000 0.000 0.215 221 A C 2.117 179.666 177.584 -0.059 0.000 1.181 221 A CA 1.553 53.554 52.037 -0.059 0.000 0.620 221 A CB -0.517 18.437 19.000 -0.077 0.000 0.821 221 A HN 0.347 nan 8.150 nan 0.000 0.443 222 E N 0.078 120.244 120.200 -0.056 0.000 2.051 222 E HA -0.230 4.120 4.350 0.000 0.000 0.192 222 E C 1.188 177.766 176.600 -0.037 0.000 0.991 222 E CA 1.450 57.819 56.400 -0.051 0.000 0.799 222 E CB -0.176 29.494 29.700 -0.050 0.000 0.748 222 E HN 0.521 nan 8.360 nan 0.000 0.449 223 D N -0.280 120.101 120.400 -0.032 0.000 2.264 223 D HA -0.101 4.539 4.640 0.000 0.000 0.208 223 D C 1.294 177.581 176.300 -0.022 0.000 0.966 223 D CA 1.068 55.053 54.000 -0.024 0.000 0.864 223 D CB 0.122 40.910 40.800 -0.021 0.000 0.933 223 D HN 0.293 nan 8.370 nan 0.000 0.499 224 A N -0.199 122.605 122.820 -0.027 0.000 2.275 224 A HA 0.403 4.723 4.320 0.000 0.000 0.212 224 A C 1.630 179.201 177.584 -0.023 0.000 1.201 224 A CA 0.813 52.836 52.037 -0.023 0.000 0.843 224 A CB 0.012 18.995 19.000 -0.027 0.000 0.873 224 A HN 0.187 nan 8.150 nan 0.000 0.492 225 G N -0.434 108.351 108.800 -0.026 0.000 2.176 225 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 225 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 225 G C -0.026 174.853 174.900 -0.035 0.000 1.024 225 G CA 0.485 45.573 45.100 -0.020 0.000 0.755 225 G HN 0.515 nan 8.290 nan 0.000 0.507 226 I N 0.072 120.603 120.570 -0.065 0.000 2.377 226 I HA 0.403 4.573 4.170 0.000 0.000 0.293 226 I C 0.849 176.867 176.117 -0.164 0.000 0.987 226 I CA -1.026 60.204 61.300 -0.117 0.000 1.185 226 I CB 1.527 39.458 38.000 -0.114 0.000 1.341 226 I HN 0.179 nan 8.210 nan 0.000 0.455 227 R N 5.218 125.557 120.500 -0.268 0.000 2.441 227 R HA 0.496 4.836 4.340 0.000 0.000 0.284 227 R C -1.340 174.786 176.300 -0.289 0.000 1.070 227 R CA -0.354 55.577 56.100 -0.282 0.000 1.047 227 R CB 1.201 31.270 30.300 -0.385 0.000 1.016 227 R HN 0.462 nan 8.270 nan 0.000 0.477 228 V N 7.158 126.946 119.914 -0.209 0.000 2.334 228 V HA 0.111 4.231 4.120 0.000 0.000 0.281 228 V C 1.290 177.285 176.094 -0.165 0.000 1.016 228 V CA -0.431 61.761 62.300 -0.179 0.000 0.832 228 V CB 1.455 33.199 31.823 -0.131 0.000 0.999 228 V HN 0.883 nan 8.190 nan 0.000 0.439 229 L N 3.527 124.638 121.223 -0.187 0.000 2.127 229 L HA -0.091 4.249 4.340 0.000 0.000 0.211 229 L C 1.241 178.080 176.870 -0.051 0.000 1.089 229 L CA 1.219 55.967 54.840 -0.153 0.000 0.757 229 L CB -0.163 41.783 42.059 -0.189 0.000 0.899 229 L HN 0.884 nan 8.230 nan 0.000 0.434 230 N N -0.380 118.295 118.700 -0.041 0.000 2.918 230 N HA 0.243 4.983 4.740 0.000 0.000 0.270 230 N C -2.739 172.770 175.510 -0.001 0.000 1.536 230 N CA -1.528 51.527 53.050 0.009 0.000 0.877 230 N CB 0.157 38.651 38.487 0.011 0.000 1.190 230 N HN 0.033 nan 8.380 nan 0.000 0.492 231 P HA 0.158 nan 4.420 nan 0.000 0.274 231 P C -0.368 176.898 177.300 -0.057 0.000 1.237 231 P CA 0.041 63.087 63.100 -0.090 0.000 0.793 231 P CB 0.968 32.548 31.700 -0.201 0.000 0.977 232 T N 2.119 116.620 114.554 -0.089 0.000 2.856 232 T HA 0.255 4.605 4.350 0.000 0.000 0.292 232 T C -0.417 174.219 174.700 -0.108 0.000 0.980 232 T CA 0.301 62.392 62.100 -0.015 0.000 1.091 232 T CB -0.174 68.685 68.868 -0.015 0.000 0.936 232 T HN 0.176 nan 8.240 nan 0.000 0.503 233 Y N 2.135 122.431 120.300 -0.006 0.000 2.367 233 Y HA 0.480 5.030 4.550 0.000 0.000 0.342 233 Y C 0.176 176.074 175.900 -0.003 0.000 0.979 233 Y CA -0.688 57.410 58.100 -0.004 0.000 1.161 233 Y CB 0.831 39.290 38.460 -0.002 0.000 1.155 233 Y HN 0.295 nan 8.280 nan 0.000 0.503 234 V N 3.361 123.317 119.914 0.069 0.000 2.715 234 V HA 0.339 4.459 4.120 0.000 0.000 0.310 234 V C -0.749 175.378 176.094 0.054 0.000 1.054 234 V CA -1.326 61.003 62.300 0.048 0.000 0.928 234 V CB 1.912 33.739 31.823 0.007 0.000 1.007 234 V HN 0.609 nan 8.190 nan 0.000 0.437 235 E N 3.482 123.710 120.200 0.046 0.000 1.932 235 E HA 0.433 4.783 4.350 0.000 0.000 0.275 235 E C -0.389 176.226 176.600 0.024 0.000 1.159 235 E CA -0.231 56.193 56.400 0.040 0.000 0.905 235 E CB 0.448 30.168 29.700 0.033 0.000 1.059 235 E HN 0.308 nan 8.360 nan 0.000 0.400 236 V N 0.000 119.927 119.914 0.022 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.307 62.300 0.012 0.000 1.235 236 V CB 0.000 31.826 31.823 0.005 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556