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 3cc2_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 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.254 121.468 120.200 0.024 0.000 2.378 96 E HA 0.745 5.095 4.350 0.000 0.000 0.265 96 E C -1.174 175.456 176.600 0.049 0.000 0.932 96 E CA -1.135 55.285 56.400 0.033 0.000 0.795 96 E CB 1.599 31.318 29.700 0.032 0.000 1.296 96 E HN 0.128 nan 8.360 nan 0.000 0.438 97 L N 1.400 122.666 121.223 0.072 0.000 2.292 97 L HA 0.329 4.669 4.340 0.000 0.000 0.284 97 L C -0.169 176.801 176.870 0.166 0.000 1.065 97 L CA -0.228 54.688 54.840 0.127 0.000 0.806 97 L CB 0.975 43.123 42.059 0.149 0.000 1.175 97 L HN 0.525 nan 8.230 nan 0.000 0.431 98 Q N 2.307 122.183 119.800 0.127 0.000 2.331 98 Q HA 0.566 4.906 4.340 0.000 0.000 0.272 98 Q C -0.928 174.965 176.000 -0.178 0.000 1.062 98 Q CA -0.808 55.015 55.803 0.033 0.000 0.806 98 Q CB 2.791 31.528 28.738 -0.001 0.000 1.312 98 Q HN 0.743 nan 8.270 nan 0.000 0.431 99 A N 2.497 125.043 122.820 -0.457 0.000 2.388 99 A HA 0.403 4.723 4.320 0.000 0.000 0.257 99 A C -0.118 177.251 177.584 -0.357 0.000 1.095 99 A CA -0.242 51.322 52.037 -0.789 0.000 0.791 99 A CB 0.387 18.774 19.000 -1.021 0.000 1.029 99 A HN 0.673 nan 8.150 nan 0.000 0.489 100 R N 0.861 121.185 120.500 -0.294 0.000 2.679 100 R HA 0.493 4.833 4.340 0.000 0.000 0.269 100 R C 0.890 177.100 176.300 -0.150 0.000 1.076 100 R CA 0.925 56.924 56.100 -0.167 0.000 1.160 100 R CB 0.393 30.618 30.300 -0.125 0.000 1.054 100 R HN 1.586 nan 8.270 nan 0.000 0.507 101 G N 0.580 109.317 108.800 -0.105 0.000 2.796 101 G HA2 -0.250 3.710 3.960 0.000 0.000 0.571 101 G HA3 -0.250 3.710 3.960 0.000 0.000 0.571 101 G C -0.288 174.565 174.900 -0.078 0.000 1.370 101 G CA -0.878 44.168 45.100 -0.091 0.000 0.856 101 G HN 0.505 nan 8.290 nan 0.000 0.538 102 L N 1.349 122.532 121.223 -0.067 0.000 2.511 102 L HA 0.183 4.523 4.340 0.000 0.000 0.239 102 L C 2.192 179.040 176.870 -0.036 0.000 1.400 102 L CA 0.239 55.054 54.840 -0.042 0.000 1.226 102 L CB -0.717 41.323 42.059 -0.031 0.000 1.475 102 L HN 0.703 nan 8.230 nan 0.000 0.428 103 T N -0.334 114.195 114.554 -0.042 0.000 2.803 103 T HA -0.126 4.224 4.350 0.000 0.000 0.269 103 T C 1.596 176.310 174.700 0.023 0.000 1.052 103 T CA 1.367 63.453 62.100 -0.024 0.000 1.136 103 T CB 0.007 68.852 68.868 -0.038 0.000 0.864 103 T HN 0.451 nan 8.240 nan 0.000 0.467 104 E N 0.858 121.075 120.200 0.028 0.000 2.489 104 E HA 0.118 4.468 4.350 0.000 0.000 0.193 104 E C 0.735 177.379 176.600 0.073 0.000 1.057 104 E CA 0.032 56.460 56.400 0.047 0.000 0.866 104 E CB 0.023 29.741 29.700 0.030 0.000 0.916 104 E HN 0.461 nan 8.360 nan 0.000 0.500 105 K N 1.479 121.937 120.400 0.097 0.000 2.448 105 K HA 0.050 4.370 4.320 0.000 0.000 0.278 105 K C -0.451 176.313 176.600 0.274 0.000 1.009 105 K CA 0.577 56.962 56.287 0.163 0.000 0.995 105 K CB 0.501 33.103 32.500 0.171 0.000 0.917 105 K HN -0.202 nan 8.250 nan 0.000 0.481 106 T N 6.087 120.713 114.554 0.120 0.000 2.887 106 T HA 0.425 4.775 4.350 0.000 0.000 0.288 106 T C -2.507 171.980 174.700 -0.355 0.000 1.021 106 T CA -1.340 60.684 62.100 -0.126 0.000 1.000 106 T CB 1.759 70.569 68.868 -0.096 0.000 1.034 106 T HN 0.566 nan 8.240 nan 0.000 0.467 107 P HA 0.296 nan 4.420 nan 0.000 0.279 107 P C -1.308 175.810 177.300 -0.303 0.000 1.252 107 P CA -0.580 62.100 63.100 -0.699 0.000 0.811 107 P CB 0.810 31.871 31.700 -1.064 0.000 1.035 108 D N 2.424 122.727 120.400 -0.161 0.000 2.329 108 D HA 0.322 4.962 4.640 0.000 0.000 0.232 108 D C -0.411 175.839 176.300 -0.083 0.000 1.088 108 D CA -0.344 53.598 54.000 -0.097 0.000 0.835 108 D CB 0.967 41.737 40.800 -0.050 0.000 1.078 108 D HN 0.247 nan 8.370 nan 0.000 0.495 109 L N 1.376 122.550 121.223 -0.083 0.000 2.330 109 L HA 0.325 4.665 4.340 0.000 0.000 0.271 109 L C 1.015 177.860 176.870 -0.041 0.000 1.013 109 L CA -1.062 53.742 54.840 -0.061 0.000 0.816 109 L CB 1.914 43.931 42.059 -0.070 0.000 1.287 109 L HN 0.462 nan 8.230 nan 0.000 0.435 110 S N -0.736 114.947 115.700 -0.029 0.000 2.580 110 S HA 0.029 4.499 4.470 0.000 0.000 0.266 110 S C 0.567 175.154 174.600 -0.022 0.000 1.354 110 S CA -0.591 57.597 58.200 -0.021 0.000 1.008 110 S CB 0.762 63.953 63.200 -0.014 0.000 0.898 110 S HN 0.626 nan 8.310 nan 0.000 0.555 111 D N 0.793 121.182 120.400 -0.018 0.000 2.123 111 D HA -0.137 4.503 4.640 0.000 0.000 0.196 111 D C 1.742 178.033 176.300 -0.015 0.000 0.992 111 D CA 1.701 55.691 54.000 -0.017 0.000 0.833 111 D CB -0.287 40.505 40.800 -0.013 0.000 0.954 111 D HN 0.808 nan 8.370 nan 0.000 0.455 112 E N 0.937 121.130 120.200 -0.012 0.000 2.106 112 E HA -0.141 4.209 4.350 0.000 0.000 0.192 112 E C 1.348 177.943 176.600 -0.009 0.000 0.984 112 E CA 1.080 57.475 56.400 -0.009 0.000 0.806 112 E CB 0.004 29.700 29.700 -0.006 0.000 0.750 112 E HN 0.058 nan 8.360 nan 0.000 0.458 113 D N -0.527 119.866 120.400 -0.012 0.000 2.149 113 D HA -0.024 4.616 4.640 0.000 0.000 0.201 113 D C 1.664 177.954 176.300 -0.017 0.000 0.972 113 D CA 1.401 55.393 54.000 -0.012 0.000 0.835 113 D CB -0.319 40.472 40.800 -0.016 0.000 0.966 113 D HN 0.295 nan 8.370 nan 0.000 0.476 114 A N 0.482 123.287 122.820 -0.024 0.000 1.969 114 A HA -0.137 4.183 4.320 0.000 0.000 0.218 114 A C 2.134 179.707 177.584 -0.019 0.000 1.169 114 A CA 1.201 53.220 52.037 -0.030 0.000 0.635 114 A CB -0.360 18.618 19.000 -0.037 0.000 0.810 114 A HN 0.108 nan 8.150 nan 0.000 0.445 115 R N -0.236 120.256 120.500 -0.012 0.000 2.066 115 R HA 0.006 4.346 4.340 0.000 0.000 0.232 115 R C 1.849 178.151 176.300 0.002 0.000 1.131 115 R CA 1.360 57.457 56.100 -0.005 0.000 0.955 115 R CB -0.351 29.946 30.300 -0.005 0.000 0.851 115 R HN 0.496 nan 8.270 nan 0.000 0.432 116 L N 0.813 122.037 121.223 0.002 0.000 2.141 116 L HA -0.158 4.182 4.340 0.000 0.000 0.209 116 L C 2.460 179.339 176.870 0.016 0.000 1.094 116 L CA 0.499 55.344 54.840 0.008 0.000 0.763 116 L CB -0.389 41.673 42.059 0.006 0.000 0.908 116 L HN 0.280 nan 8.230 nan 0.000 0.437 117 L N -0.521 120.708 121.223 0.009 0.000 2.056 117 L HA -0.152 4.188 4.340 0.000 0.000 0.207 117 L C 2.413 179.303 176.870 0.033 0.000 1.078 117 L CA 1.941 56.790 54.840 0.015 0.000 0.749 117 L CB -0.608 41.446 42.059 -0.008 0.000 0.901 117 L HN 0.072 nan 8.230 nan 0.000 0.433 118 T N -0.872 113.695 114.554 0.020 0.000 2.867 118 T HA -0.222 4.128 4.350 0.000 0.000 0.268 118 T C 1.730 176.480 174.700 0.082 0.000 1.057 118 T CA 1.562 63.688 62.100 0.042 0.000 1.136 118 T CB -0.111 68.766 68.868 0.015 0.000 0.874 118 T HN 0.496 nan 8.240 nan 0.000 0.466 119 Q N 0.887 120.716 119.800 0.050 0.000 2.016 119 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 119 Q C 2.529 178.558 176.000 0.048 0.000 0.978 119 Q CA 1.207 57.034 55.803 0.040 0.000 0.833 119 Q CB -0.080 28.671 28.738 0.021 0.000 0.895 119 Q HN 0.357 nan 8.270 nan 0.000 0.427 120 R N -0.399 120.134 120.500 0.054 0.000 2.103 120 R HA -0.231 4.109 4.340 0.000 0.000 0.242 120 R C 2.491 178.831 176.300 0.066 0.000 1.142 120 R CA 1.868 58.000 56.100 0.054 0.000 0.960 120 R CB -0.513 29.819 30.300 0.054 0.000 0.858 120 R HN 0.519 nan 8.270 nan 0.000 0.439 121 H N 0.192 119.261 119.070 -0.003 0.000 2.389 121 H HA -0.101 4.455 4.556 0.000 0.000 0.299 121 H C 2.081 177.406 175.328 -0.005 0.000 1.081 121 H CA 1.639 57.683 56.048 -0.006 0.000 1.345 121 H CB 0.072 29.828 29.762 -0.010 0.000 1.393 121 H HN 0.190 nan 8.280 nan 0.000 0.520 122 R N 0.457 120.953 120.500 -0.007 0.000 2.062 122 R HA -0.059 4.281 4.340 0.000 0.000 0.226 122 R C 2.377 178.633 176.300 -0.074 0.000 1.125 122 R CA 1.261 57.328 56.100 -0.057 0.000 0.966 122 R CB -0.089 30.227 30.300 0.027 0.000 0.861 122 R HN 0.176 nan 8.270 nan 0.000 0.433 123 V N 0.588 120.482 119.914 -0.033 0.000 2.307 123 V HA -0.020 4.100 4.120 0.000 0.000 0.245 123 V C 1.667 177.744 176.094 -0.028 0.000 1.045 123 V CA 1.481 63.767 62.300 -0.023 0.000 1.024 123 V CB -1.152 30.670 31.823 -0.002 0.000 0.651 123 V HN 0.800 nan 8.190 nan 0.000 0.449 124 G N 1.162 109.944 108.800 -0.028 0.000 2.575 124 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 124 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 124 G C -0.172 174.742 174.900 0.024 0.000 1.264 124 G CA 0.538 45.623 45.100 -0.026 0.000 0.935 124 G HN 0.953 nan 8.290 nan 0.000 0.568 125 K N -1.062 119.338 120.400 0.000 0.000 2.642 125 K HA 0.631 4.951 4.320 0.000 0.000 0.290 125 K C -3.072 173.430 176.600 -0.164 0.000 1.006 125 K CA -1.227 55.065 56.287 0.007 0.000 0.869 125 K CB 1.459 34.029 32.500 0.116 0.000 1.499 125 K HN 0.668 nan 8.250 nan 0.000 0.403 126 P HA 0.096 nan 4.420 nan 0.000 0.274 126 P C -0.041 176.919 177.300 -0.567 0.000 1.246 126 P CA -0.277 62.465 63.100 -0.597 0.000 0.795 126 P CB 0.803 31.926 31.700 -0.961 0.000 1.006 127 Q N -0.310 119.280 119.800 -0.351 0.000 2.170 127 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 127 Q C 0.116 176.068 176.000 -0.079 0.000 0.976 127 Q CA 0.760 56.464 55.803 -0.165 0.000 0.858 127 Q CB -0.482 28.204 28.738 -0.086 0.000 0.907 127 Q HN 0.455 nan 8.270 nan 0.000 0.433 128 F N 0.374 120.227 119.950 -0.161 0.000 3.091 128 F HA -0.243 4.285 4.527 0.000 0.000 0.288 128 F C -0.133 175.706 175.800 0.065 0.000 0.907 128 F CA -0.449 57.399 58.000 -0.252 0.000 1.028 128 F CB -1.392 37.307 39.000 -0.502 0.000 1.022 128 F HN 0.147 nan 8.300 nan 0.000 0.665 129 N N 1.091 119.951 118.700 0.268 0.000 2.513 129 N HA 0.229 4.969 4.740 0.000 0.000 0.274 129 N C 0.437 176.214 175.510 0.446 0.000 1.189 129 N CA -0.540 52.644 53.050 0.223 0.000 0.975 129 N CB 0.675 39.098 38.487 -0.106 0.000 1.157 129 N HN 0.299 nan 8.380 nan 0.000 0.465 130 R N 1.014 121.684 120.500 0.282 0.000 2.698 130 R HA -0.074 4.266 4.340 0.000 0.000 0.266 130 R C 0.344 176.763 176.300 0.199 0.000 1.026 130 R CA -0.187 55.974 56.100 0.100 0.000 1.102 130 R CB 0.427 30.711 30.300 -0.027 0.000 0.978 130 R HN 0.581 nan 8.270 nan 0.000 0.436 131 Q N 3.332 123.157 119.800 0.042 0.000 2.286 131 Q HA -0.115 4.225 4.340 0.000 0.000 0.290 131 Q C -0.776 175.272 176.000 0.080 0.000 1.049 131 Q CA 0.304 56.163 55.803 0.093 0.000 0.923 131 Q CB 0.578 29.321 28.738 0.009 0.000 1.183 131 Q HN 0.724 nan 8.270 nan 0.000 0.383 132 D N 1.001 121.460 120.400 0.099 0.000 3.059 132 D HA -0.267 4.373 4.640 0.000 0.000 0.220 132 D C 0.884 177.072 176.300 -0.187 0.000 1.169 132 D CA 1.530 55.455 54.000 -0.126 0.000 0.902 132 D CB -1.482 39.236 40.800 -0.136 0.000 1.116 132 D HN 0.967 nan 8.370 nan 0.000 0.417 133 H N 0.084 119.188 119.070 0.056 0.000 2.421 133 H HA -0.159 4.397 4.556 0.000 0.000 0.298 133 H C 1.787 177.135 175.328 0.034 0.000 1.087 133 H CA 1.961 58.032 56.048 0.040 0.000 1.330 133 H CB -0.623 29.191 29.762 0.085 0.000 1.388 133 H HN 0.651 nan 8.280 nan 0.000 0.526 134 H N 0.235 118.800 119.070 -0.841 0.000 2.547 134 H HA 0.199 4.755 4.556 0.000 0.000 0.272 134 H C 1.679 176.886 175.328 -0.203 0.000 0.989 134 H CA 0.424 56.174 56.048 -0.496 0.000 1.214 134 H CB 0.057 29.508 29.762 -0.519 0.000 1.389 134 H HN 0.255 nan 8.280 nan 0.000 0.577 135 K N -0.461 119.535 120.400 -0.673 0.000 2.356 135 K HA 0.113 4.433 4.320 0.000 0.000 0.195 135 K C -0.095 176.382 176.600 -0.206 0.000 1.037 135 K CA 0.210 56.238 56.287 -0.431 0.000 1.014 135 K CB 0.549 32.767 32.500 -0.469 0.000 0.815 135 K HN -0.013 nan 8.250 nan 0.000 0.507 136 K N 0.577 120.884 120.400 -0.155 0.000 2.565 136 K HA 0.188 4.508 4.320 0.000 0.000 0.249 136 K C -0.185 176.395 176.600 -0.033 0.000 0.958 136 K CA -0.231 56.009 56.287 -0.078 0.000 0.806 136 K CB 1.239 33.696 32.500 -0.072 0.000 1.194 136 K HN -0.261 nan 8.250 nan 0.000 0.434 137 K N 1.645 122.035 120.400 -0.017 0.000 2.152 137 K HA -0.188 4.132 4.320 0.000 0.000 0.206 137 K C 1.330 177.938 176.600 0.012 0.000 1.048 137 K CA 1.665 57.957 56.287 0.007 0.000 0.933 137 K CB 0.077 32.581 32.500 0.006 0.000 0.721 137 K HN 0.529 nan 8.250 nan 0.000 0.447 138 R N 0.437 120.937 120.500 0.000 0.000 2.280 138 R HA 0.016 4.356 4.340 0.000 0.000 0.207 138 R C 0.091 176.394 176.300 0.005 0.000 1.043 138 R CA 0.418 56.518 56.100 0.001 0.000 1.006 138 R CB -0.014 30.282 30.300 -0.008 0.000 0.885 138 R HN -0.155 nan 8.270 nan 0.000 0.467 139 V N 2.929 122.849 119.914 0.011 0.000 2.333 139 V HA 0.156 4.276 4.120 0.000 0.000 0.274 139 V C 0.348 176.482 176.094 0.067 0.000 1.028 139 V CA -0.641 61.672 62.300 0.023 0.000 0.851 139 V CB 1.170 32.998 31.823 0.009 0.000 1.000 139 V HN 0.445 nan 8.190 nan 0.000 0.456 140 S N 3.181 118.911 115.700 0.051 0.000 2.624 140 S HA 0.126 4.596 4.470 0.000 0.000 0.263 140 S C 1.297 175.930 174.600 0.055 0.000 1.287 140 S CA 0.375 58.610 58.200 0.057 0.000 0.990 140 S CB 1.314 64.530 63.200 0.027 0.000 0.950 140 S HN 0.625 nan 8.310 nan 0.000 0.561 141 T N 1.004 115.547 114.554 -0.017 0.000 2.915 141 T HA 0.016 4.366 4.350 0.000 0.000 0.269 141 T C 1.051 175.729 174.700 -0.037 0.000 1.071 141 T CA 1.147 63.147 62.100 -0.167 0.000 1.132 141 T CB -0.668 68.052 68.868 -0.247 0.000 0.878 141 T HN 0.762 nan 8.240 nan 0.000 0.479 142 S N 1.548 117.256 115.700 0.013 0.000 2.593 142 S HA -0.052 4.418 4.470 0.000 0.000 0.300 142 S C -0.168 174.496 174.600 0.106 0.000 1.267 142 S CA -0.552 57.685 58.200 0.062 0.000 1.065 142 S CB -0.117 63.105 63.200 0.038 0.000 0.807 142 S HN 0.501 nan 8.310 nan 0.000 0.499 143 W N 6.751 128.041 121.300 -0.017 0.000 2.251 143 W HA 0.242 4.902 4.660 0.000 0.000 0.327 143 W C -0.334 176.179 176.519 -0.009 0.000 1.361 143 W CA -0.396 56.944 57.345 -0.008 0.000 1.234 143 W CB 0.365 29.810 29.460 -0.024 0.000 1.212 143 W HN 0.585 nan 8.180 nan 0.000 0.557 144 R N 5.265 125.170 120.500 -0.993 0.000 2.574 144 R HA 0.152 4.492 4.340 0.000 0.000 0.288 144 R C -0.470 175.114 176.300 -1.193 0.000 1.004 144 R CA -1.081 54.554 56.100 -0.776 0.000 0.895 144 R CB 1.999 32.062 30.300 -0.395 0.000 1.191 144 R HN 0.545 nan 8.270 nan 0.000 0.444 145 K N 4.458 124.480 120.400 -0.630 0.000 2.447 145 K HA 0.103 4.423 4.320 0.000 0.000 0.281 145 K C -1.871 174.562 176.600 -0.278 0.000 1.031 145 K CA -0.922 55.182 56.287 -0.305 0.000 1.019 145 K CB 0.473 32.968 32.500 -0.009 0.000 0.918 145 K HN 0.217 nan 8.250 nan 0.000 0.476 146 P HA 0.050 nan 4.420 nan 0.000 0.271 146 P C -0.578 176.687 177.300 -0.059 0.000 1.233 146 P CA -0.080 62.939 63.100 -0.134 0.000 0.764 146 P CB 0.903 32.564 31.700 -0.066 0.000 0.825 147 R N 2.119 122.581 120.500 -0.062 0.000 2.282 147 R HA 0.124 4.464 4.340 0.000 0.000 0.195 147 R C 1.326 177.613 176.300 -0.021 0.000 0.909 147 R CA 0.025 56.104 56.100 -0.034 0.000 1.039 147 R CB -0.244 30.032 30.300 -0.040 0.000 1.015 147 R HN 0.526 nan 8.270 nan 0.000 0.513 148 G N 2.100 110.885 108.800 -0.025 0.000 2.265 148 G HA2 -0.110 3.850 3.960 0.000 0.000 0.240 148 G HA3 -0.110 3.850 3.960 0.000 0.000 0.240 148 G C 0.781 175.678 174.900 -0.004 0.000 1.270 148 G CA -0.231 44.860 45.100 -0.016 0.000 0.901 148 G HN 0.123 nan 8.290 nan 0.000 0.507 149 Q N 1.603 121.401 119.800 -0.003 0.000 2.170 149 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 149 Q C 2.368 178.372 176.000 0.006 0.000 0.976 149 Q CA 1.133 56.938 55.803 0.003 0.000 0.858 149 Q CB -0.047 28.692 28.738 0.002 0.000 0.907 149 Q HN 0.732 nan 8.270 nan 0.000 0.433 150 L N 0.172 121.397 121.223 0.004 0.000 2.640 150 L HA 0.175 4.515 4.340 0.000 0.000 0.230 150 L C 0.928 177.804 176.870 0.009 0.000 1.123 150 L CA -0.370 54.474 54.840 0.006 0.000 0.900 150 L CB 0.300 42.360 42.059 0.003 0.000 1.146 150 L HN -0.102 nan 8.230 nan 0.000 0.484 151 S N 0.950 116.654 115.700 0.007 0.000 2.673 151 S HA -0.054 4.416 4.470 0.000 0.000 0.308 151 S C 1.465 176.080 174.600 0.024 0.000 1.246 151 S CA -0.266 57.940 58.200 0.011 0.000 1.077 151 S CB 0.443 63.646 63.200 0.005 0.000 0.814 151 S HN 0.159 nan 8.310 nan 0.000 0.503 152 K N 4.328 124.744 120.400 0.027 0.000 2.057 152 K HA -0.143 4.177 4.320 0.000 0.000 0.206 152 K C 2.107 178.739 176.600 0.053 0.000 1.050 152 K CA 1.588 57.897 56.287 0.037 0.000 0.935 152 K CB -0.617 31.903 32.500 0.035 0.000 0.715 152 K HN 0.865 nan 8.250 nan 0.000 0.439 153 Q N 1.029 120.867 119.800 0.063 0.000 2.079 153 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 153 Q C 2.291 178.353 176.000 0.104 0.000 0.974 153 Q CA 1.189 57.049 55.803 0.096 0.000 0.840 153 Q CB 0.045 28.853 28.738 0.117 0.000 0.898 153 Q HN 0.178 nan 8.270 nan 0.000 0.430 154 R N 0.137 120.682 120.500 0.076 0.000 2.120 154 R HA -0.102 4.238 4.340 0.000 0.000 0.234 154 R C 1.806 178.150 176.300 0.072 0.000 1.123 154 R CA 1.344 57.489 56.100 0.076 0.000 0.975 154 R CB 0.052 30.378 30.300 0.045 0.000 0.866 154 R HN 0.205 nan 8.270 nan 0.000 0.446 155 R N -0.923 119.612 120.500 0.059 0.000 2.323 155 R HA 0.054 4.394 4.340 0.000 0.000 0.198 155 R C 0.821 177.156 176.300 0.059 0.000 0.988 155 R CA 0.582 56.713 56.100 0.051 0.000 1.041 155 R CB 0.324 30.647 30.300 0.039 0.000 0.926 155 R HN 0.479 nan 8.270 nan 0.000 0.476 156 G N 1.550 110.395 108.800 0.075 0.000 2.160 156 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 156 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 156 G C 0.109 175.048 174.900 0.065 0.000 1.022 156 G CA -0.316 44.833 45.100 0.081 0.000 0.741 156 G HN 0.252 nan 8.290 nan 0.000 0.508 157 I N 0.669 121.274 120.570 0.058 0.000 2.533 157 I HA 0.098 4.268 4.170 0.000 0.000 0.284 157 I C 1.272 177.417 176.117 0.047 0.000 1.109 157 I CA -0.122 61.205 61.300 0.046 0.000 1.412 157 I CB 0.806 38.829 38.000 0.039 0.000 1.396 157 I HN 0.134 nan 8.210 nan 0.000 0.543 158 K N 5.440 125.863 120.400 0.038 0.000 2.472 158 K HA 0.071 4.391 4.320 0.000 0.000 0.280 158 K C 0.946 177.562 176.600 0.028 0.000 1.028 158 K CA 1.082 57.389 56.287 0.033 0.000 1.045 158 K CB 0.195 32.710 32.500 0.025 0.000 0.902 158 K HN 0.958 nan 8.250 nan 0.000 0.478 159 G N 3.908 112.724 108.800 0.026 0.000 2.213 159 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 159 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 159 G C 0.531 175.446 174.900 0.025 0.000 0.992 159 G CA -0.166 44.944 45.100 0.017 0.000 0.632 159 G HN 0.597 nan 8.290 nan 0.000 0.511 160 K N 1.235 121.661 120.400 0.044 0.000 2.417 160 K HA 0.470 4.790 4.320 0.000 0.000 0.196 160 K C 1.167 177.817 176.600 0.084 0.000 1.023 160 K CA 0.758 57.084 56.287 0.064 0.000 1.122 160 K CB 0.143 32.685 32.500 0.070 0.000 0.850 160 K HN 1.751 nan 8.250 nan 0.000 0.521 161 G N 1.789 110.624 108.800 0.060 0.000 2.719 161 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 161 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 161 G C -1.088 173.859 174.900 0.079 0.000 1.201 161 G CA -0.908 44.224 45.100 0.054 0.000 0.768 161 G HN 0.131 nan 8.290 nan 0.000 0.629 162 D N 0.309 120.701 120.400 -0.014 0.000 2.372 162 D HA 0.441 5.081 4.640 0.000 0.000 0.243 162 D C 0.691 177.075 176.300 0.141 0.000 1.121 162 D CA 0.790 54.806 54.000 0.026 0.000 0.898 162 D CB 1.521 42.216 40.800 -0.176 0.000 1.202 162 D HN 0.454 nan 8.370 nan 0.000 0.428 163 T N 0.750 115.434 114.554 0.217 0.000 2.837 163 T HA 0.223 4.573 4.350 0.000 0.000 0.285 163 T C 0.085 174.780 174.700 -0.010 0.000 0.984 163 T CA -0.727 61.516 62.100 0.239 0.000 1.049 163 T CB 0.866 69.912 68.868 0.297 0.000 0.947 163 T HN 0.031 nan 8.240 nan 0.000 0.472 164 V N 5.698 125.332 119.914 -0.466 0.000 2.584 164 V HA 0.163 4.283 4.120 0.000 0.000 0.303 164 V C 0.562 176.527 176.094 -0.215 0.000 1.035 164 V CA 0.816 62.648 62.300 -0.780 0.000 1.172 164 V CB 0.012 31.223 31.823 -1.021 0.000 0.896 164 V HN 0.880 nan 8.190 nan 0.000 0.486 165 E N 2.263 122.421 120.200 -0.069 0.000 2.390 165 E HA 0.557 4.907 4.350 0.000 0.000 0.277 165 E C 0.497 177.178 176.600 0.135 0.000 0.939 165 E CA -0.322 56.155 56.400 0.128 0.000 0.769 165 E CB 1.970 31.843 29.700 0.289 0.000 1.251 165 E HN 0.546 nan 8.360 nan 0.000 0.450 166 A N 1.367 124.226 122.820 0.064 0.000 2.070 166 A HA -0.062 4.258 4.320 0.000 0.000 0.220 166 A C 1.810 179.419 177.584 0.041 0.000 1.159 166 A CA 1.761 53.821 52.037 0.037 0.000 0.656 166 A CB -0.689 18.319 19.000 0.014 0.000 0.800 166 A HN 0.681 nan 8.150 nan 0.000 0.453 167 G N -1.794 107.019 108.800 0.021 0.000 2.535 167 G HA2 -0.100 3.860 3.960 0.000 0.000 0.218 167 G HA3 -0.100 3.860 3.960 0.000 0.000 0.218 167 G C 1.040 175.837 174.900 -0.173 0.000 1.122 167 G CA 0.714 45.755 45.100 -0.098 0.000 0.769 167 G HN 0.496 nan 8.290 nan 0.000 0.549 168 F N 0.584 120.538 119.950 0.006 0.000 2.789 168 F HA 0.304 4.831 4.527 0.000 0.000 0.300 168 F C 1.502 177.310 175.800 0.013 0.000 1.132 168 F CA -0.336 57.688 58.000 0.039 0.000 1.404 168 F CB 0.255 39.321 39.000 0.110 0.000 1.114 168 F HN -0.183 nan 8.300 nan 0.000 0.584 169 R N 1.405 121.979 120.500 0.124 0.000 2.698 169 R HA 0.035 4.375 4.340 0.000 0.000 0.266 169 R C 0.700 177.032 176.300 0.054 0.000 1.026 169 R CA 0.148 56.288 56.100 0.066 0.000 1.102 169 R CB 0.186 30.503 30.300 0.028 0.000 0.978 169 R HN 0.180 nan 8.270 nan 0.000 0.436 170 S N 2.643 118.371 115.700 0.047 0.000 2.614 170 S HA 0.340 4.810 4.470 0.000 0.000 0.265 170 S C -2.285 172.330 174.600 0.024 0.000 1.303 170 S CA -1.307 56.916 58.200 0.039 0.000 1.000 170 S CB 0.606 63.829 63.200 0.039 0.000 0.935 170 S HN 0.296 nan 8.310 nan 0.000 0.551 171 P HA 0.182 nan 4.420 nan 0.000 0.265 171 P C 0.795 178.103 177.300 0.014 0.000 1.193 171 P CA -0.073 63.034 63.100 0.013 0.000 0.765 171 P CB 0.173 31.881 31.700 0.012 0.000 0.823 172 T N 2.568 117.128 114.554 0.010 0.000 2.699 172 T HA -0.246 4.104 4.350 0.000 0.000 0.268 172 T C 1.740 176.447 174.700 0.013 0.000 1.036 172 T CA 2.133 64.240 62.100 0.011 0.000 1.147 172 T CB -0.578 68.295 68.868 0.008 0.000 0.862 172 T HN 0.489 nan 8.240 nan 0.000 0.446 173 A N 0.020 122.846 122.820 0.011 0.000 2.070 173 A HA 0.030 4.350 4.320 0.000 0.000 0.220 173 A C 2.159 179.752 177.584 0.014 0.000 1.159 173 A CA 1.239 53.282 52.037 0.011 0.000 0.656 173 A CB -0.183 18.821 19.000 0.006 0.000 0.800 173 A HN 0.433 nan 8.150 nan 0.000 0.453 174 V N -1.326 118.598 119.914 0.017 0.000 3.548 174 V HA 0.144 4.264 4.120 0.000 0.000 0.279 174 V C 0.980 177.091 176.094 0.029 0.000 1.446 174 V CA -0.250 62.064 62.300 0.022 0.000 1.023 174 V CB -0.359 31.476 31.823 0.020 0.000 0.820 174 V HN 0.542 nan 8.190 nan 0.000 0.438 175 R N 1.482 121.998 120.500 0.026 0.000 2.485 175 R HA 0.219 4.559 4.340 0.000 0.000 0.304 175 R C 1.339 177.658 176.300 0.033 0.000 0.934 175 R CA 1.428 57.545 56.100 0.028 0.000 1.102 175 R CB -0.239 30.075 30.300 0.022 0.000 0.906 175 R HN 0.533 nan 8.270 nan 0.000 0.407 176 G N 3.164 111.985 108.800 0.036 0.000 2.195 176 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 176 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 176 G C -0.113 174.825 174.900 0.063 0.000 0.984 176 G CA 0.124 45.250 45.100 0.044 0.000 0.633 176 G HN 0.577 nan 8.290 nan 0.000 0.525 177 K N 0.999 121.439 120.400 0.066 0.000 2.326 177 K HA 0.284 4.604 4.320 0.000 0.000 0.275 177 K C 0.659 177.330 176.600 0.118 0.000 1.018 177 K CA -0.664 55.682 56.287 0.098 0.000 0.962 177 K CB 0.490 33.038 32.500 0.079 0.000 0.953 177 K HN 0.398 nan 8.250 nan 0.000 0.475 178 H N 4.462 123.579 119.070 0.078 0.000 2.852 178 H HA -0.008 4.548 4.556 0.000 0.000 0.362 178 H C -1.586 173.783 175.328 0.068 0.000 1.122 178 H CA -1.058 55.039 56.048 0.082 0.000 1.419 178 H CB 1.099 30.933 29.762 0.121 0.000 1.401 178 H HN 0.434 nan 8.280 nan 0.000 0.609 179 P HA -0.178 nan 4.420 nan 0.000 0.220 179 P C 1.295 178.606 177.300 0.018 0.000 1.144 179 P CA 1.643 64.664 63.100 -0.132 0.000 0.800 179 P CB 0.064 31.644 31.700 -0.201 0.000 0.772 180 S N -1.613 114.239 115.700 0.253 0.000 2.453 180 S HA 0.160 4.630 4.470 0.000 0.000 0.231 180 S C 1.811 176.428 174.600 0.029 0.000 1.005 180 S CA 1.074 59.401 58.200 0.212 0.000 0.949 180 S CB -0.999 62.441 63.200 0.400 0.000 0.774 180 S HN 0.323 nan 8.310 nan 0.000 0.510 181 G N -0.077 108.765 108.800 0.070 0.000 2.253 181 G HA2 -0.167 3.793 3.960 0.000 0.000 0.209 181 G HA3 -0.167 3.793 3.960 0.000 0.000 0.209 181 G C 0.000 174.888 174.900 -0.020 0.000 0.997 181 G CA -0.324 44.753 45.100 -0.038 0.000 0.640 181 G HN 0.480 nan 8.290 nan 0.000 0.496 182 F N 1.929 121.918 119.950 0.066 0.000 2.450 182 F HA 0.468 4.995 4.527 0.000 0.000 0.339 182 F C 0.965 176.791 175.800 0.043 0.000 1.146 182 F CA -0.202 57.814 58.000 0.026 0.000 1.267 182 F CB 0.645 39.626 39.000 -0.031 0.000 1.178 182 F HN -0.094 nan 8.300 nan 0.000 0.585 183 E N 2.390 122.755 120.200 0.275 0.000 2.227 183 E HA 0.155 4.505 4.350 0.000 0.000 0.282 183 E C -0.599 176.064 176.600 0.104 0.000 1.015 183 E CA -0.371 56.120 56.400 0.151 0.000 0.823 183 E CB 1.252 31.015 29.700 0.105 0.000 1.081 183 E HN 0.572 nan 8.360 nan 0.000 0.396 184 E N 1.106 121.350 120.200 0.074 0.000 2.331 184 E HA 0.319 4.669 4.350 0.000 0.000 0.272 184 E C -0.653 175.944 176.600 -0.004 0.000 1.036 184 E CA -0.508 55.902 56.400 0.016 0.000 0.864 184 E CB 1.585 31.306 29.700 0.034 0.000 1.035 184 E HN 0.089 nan 8.360 nan 0.000 0.408 185 V N 3.200 123.089 119.914 -0.042 0.000 2.482 185 V HA 0.237 4.357 4.120 0.000 0.000 0.295 185 V C -0.154 175.898 176.094 -0.069 0.000 1.026 185 V CA -0.865 61.410 62.300 -0.042 0.000 0.856 185 V CB 1.440 33.236 31.823 -0.045 0.000 1.001 185 V HN 0.563 nan 8.190 nan 0.000 0.424 186 R N 3.294 123.755 120.500 -0.066 0.000 2.401 186 R HA 0.477 4.817 4.340 0.000 0.000 0.299 186 R C -0.903 175.280 176.300 -0.195 0.000 1.064 186 R CA 0.269 56.291 56.100 -0.130 0.000 1.000 186 R CB 0.936 31.181 30.300 -0.092 0.000 0.973 186 R HN 0.530 nan 8.270 nan 0.000 0.438 187 V N 5.600 125.348 119.914 -0.278 0.000 2.540 187 V HA 0.298 4.418 4.120 0.000 0.000 0.302 187 V C -0.043 175.830 176.094 -0.368 0.000 1.035 187 V CA -0.400 61.757 62.300 -0.239 0.000 0.873 187 V CB 1.748 33.495 31.823 -0.127 0.000 0.992 187 V HN 0.960 nan 8.190 nan 0.000 0.428 188 H N 4.644 123.706 119.070 -0.012 0.000 2.855 188 H HA 0.284 4.840 4.556 0.000 0.000 0.259 188 H C 0.426 175.748 175.328 -0.010 0.000 0.972 188 H CA 0.410 56.453 56.048 -0.009 0.000 1.213 188 H CB 0.917 30.676 29.762 -0.006 0.000 1.451 188 H HN 0.780 nan 8.280 nan 0.000 0.484 189 N N -0.728 118.026 118.700 0.090 0.000 3.316 189 N HA 0.085 4.825 4.740 0.000 0.000 0.300 189 N C 0.429 175.949 175.510 0.016 0.000 1.567 189 N CA -0.509 52.569 53.050 0.046 0.000 0.821 189 N CB 1.924 40.440 38.487 0.049 0.000 1.748 189 N HN -0.264 nan 8.380 nan 0.000 0.603 190 V N 0.586 120.505 119.914 0.008 0.000 2.453 190 V HA -0.153 3.967 4.120 0.000 0.000 0.247 190 V C 1.424 177.517 176.094 -0.001 0.000 1.048 190 V CA 1.631 63.929 62.300 -0.002 0.000 1.049 190 V CB -0.735 31.086 31.823 -0.004 0.000 0.672 190 V HN 0.624 nan 8.190 nan 0.000 0.457 191 D N 0.082 120.486 120.400 0.007 0.000 2.264 191 D HA -0.136 4.504 4.640 0.000 0.000 0.208 191 D C 1.636 177.942 176.300 0.009 0.000 0.966 191 D CA 0.931 54.935 54.000 0.007 0.000 0.864 191 D CB -0.166 40.639 40.800 0.010 0.000 0.933 191 D HN 0.425 nan 8.370 nan 0.000 0.499 192 D N 0.132 120.540 120.400 0.014 0.000 2.312 192 D HA -0.020 4.620 4.640 0.000 0.000 0.211 192 D C 2.134 178.430 176.300 -0.007 0.000 0.964 192 D CA 0.121 54.129 54.000 0.014 0.000 0.877 192 D CB 0.094 40.910 40.800 0.027 0.000 0.924 192 D HN 0.287 nan 8.370 nan 0.000 0.515 193 L N 0.410 121.624 121.223 -0.015 0.000 2.395 193 L HA 0.014 4.354 4.340 0.000 0.000 0.218 193 L C 1.128 177.986 176.870 -0.020 0.000 1.130 193 L CA 0.258 55.082 54.840 -0.026 0.000 0.826 193 L CB -0.119 41.922 42.059 -0.031 0.000 0.941 193 L HN -0.092 nan 8.230 nan 0.000 0.451 194 E N 0.249 120.443 120.200 -0.011 0.000 2.351 194 E HA 0.206 4.556 4.350 0.000 0.000 0.266 194 E C 0.957 177.554 176.600 -0.005 0.000 1.031 194 E CA 0.709 57.105 56.400 -0.007 0.000 0.911 194 E CB 0.383 30.082 29.700 -0.003 0.000 0.986 194 E HN 0.286 nan 8.360 nan 0.000 0.446 195 G N 2.823 111.620 108.800 -0.005 0.000 2.176 195 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 195 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 195 G C 0.071 174.970 174.900 -0.003 0.000 0.986 195 G CA 0.019 45.118 45.100 -0.001 0.000 0.643 195 G HN 0.514 nan 8.290 nan 0.000 0.522 196 V N 1.829 121.737 119.914 -0.010 0.000 2.455 196 V HA 0.429 4.549 4.120 0.000 0.000 0.273 196 V C 0.268 176.356 176.094 -0.010 0.000 1.045 196 V CA -0.160 62.131 62.300 -0.015 0.000 0.976 196 V CB 1.632 33.434 31.823 -0.035 0.000 0.993 196 V HN 0.352 nan 8.190 nan 0.000 0.475 197 D N 4.349 124.751 120.400 0.005 0.000 2.393 197 D HA 0.233 4.873 4.640 0.000 0.000 0.232 197 D C 1.288 177.607 176.300 0.032 0.000 1.192 197 D CA 0.131 54.144 54.000 0.021 0.000 0.882 197 D CB 1.452 42.273 40.800 0.035 0.000 1.038 197 D HN 0.584 nan 8.370 nan 0.000 0.499 198 G N 3.300 112.111 108.800 0.017 0.000 2.535 198 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 198 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 198 G C 1.063 176.047 174.900 0.140 0.000 1.122 198 G CA 0.192 45.302 45.100 0.016 0.000 0.769 198 G HN 0.459 nan 8.290 nan 0.000 0.549 199 D N -0.517 119.968 120.400 0.142 0.000 2.213 199 D HA 0.018 4.658 4.640 0.000 0.000 0.205 199 D C 2.228 178.664 176.300 0.227 0.000 0.961 199 D CA 0.915 55.016 54.000 0.168 0.000 0.853 199 D CB 0.165 41.011 40.800 0.078 0.000 0.967 199 D HN 0.189 nan 8.370 nan 0.000 0.496 200 T N -0.134 114.548 114.554 0.214 0.000 3.000 200 T HA 0.119 4.469 4.350 0.000 0.000 0.248 200 T C 0.258 175.170 174.700 0.353 0.000 1.034 200 T CA 0.126 62.348 62.100 0.204 0.000 1.060 200 T CB 0.991 69.918 68.868 0.098 0.000 0.983 200 T HN 0.021 nan 8.240 nan 0.000 0.482 201 E N 0.384 120.743 120.200 0.265 0.000 2.256 201 E HA 0.728 5.078 4.350 0.000 0.000 0.267 201 E C -1.106 175.330 176.600 -0.273 0.000 0.892 201 E CA -0.819 55.644 56.400 0.105 0.000 0.775 201 E CB 2.290 32.004 29.700 0.022 0.000 1.207 201 E HN 0.222 nan 8.360 nan 0.000 0.420 202 A N 1.630 124.180 122.820 -0.451 0.000 2.356 202 A HA 0.675 4.995 4.320 0.000 0.000 0.323 202 A C -1.049 176.340 177.584 -0.324 0.000 1.119 202 A CA -0.647 50.982 52.037 -0.680 0.000 0.790 202 A CB 1.653 20.075 19.000 -0.964 0.000 1.273 202 A HN 0.380 nan 8.150 nan 0.000 0.452 203 V N 1.055 120.802 119.914 -0.278 0.000 2.667 203 V HA 0.669 4.789 4.120 0.000 0.000 0.308 203 V C -0.085 175.912 176.094 -0.160 0.000 1.048 203 V CA -0.712 61.480 62.300 -0.180 0.000 0.928 203 V CB 1.687 33.422 31.823 -0.147 0.000 1.004 203 V HN 0.915 nan 8.190 nan 0.000 0.444 204 R N 5.337 125.760 120.500 -0.128 0.000 2.388 204 R HA 0.533 4.873 4.340 0.000 0.000 0.314 204 R C -0.964 175.264 176.300 -0.120 0.000 0.959 204 R CA -0.565 55.471 56.100 -0.106 0.000 0.851 204 R CB 1.006 31.261 30.300 -0.075 0.000 1.168 204 R HN 0.719 nan 8.270 nan 0.000 0.472 205 I N 4.120 124.629 120.570 -0.103 0.000 2.517 205 I HA 0.125 4.295 4.170 0.000 0.000 0.285 205 I C 0.906 176.961 176.117 -0.103 0.000 1.106 205 I CA -0.129 61.106 61.300 -0.109 0.000 1.402 205 I CB 1.236 39.196 38.000 -0.068 0.000 1.399 205 I HN 0.691 nan 8.210 nan 0.000 0.535 206 A N 4.897 127.617 122.820 -0.166 0.000 2.561 206 A HA 0.047 4.367 4.320 0.000 0.000 0.234 206 A C 1.546 179.123 177.584 -0.011 0.000 1.055 206 A CA 0.413 52.392 52.037 -0.096 0.000 0.756 206 A CB 0.194 19.141 19.000 -0.089 0.000 0.986 206 A HN 0.949 nan 8.150 nan 0.000 0.505 207 S N 2.158 117.864 115.700 0.010 0.000 2.400 207 S HA -0.223 4.247 4.470 0.000 0.000 0.232 207 S C 1.539 176.157 174.600 0.031 0.000 1.025 207 S CA 1.686 59.898 58.200 0.020 0.000 0.993 207 S CB -0.361 62.853 63.200 0.023 0.000 0.808 207 S HN 0.757 nan 8.310 nan 0.000 0.478 208 K N 0.830 121.259 120.400 0.048 0.000 2.209 208 K HA 0.075 4.395 4.320 0.000 0.000 0.204 208 K C 0.113 176.741 176.600 0.047 0.000 1.048 208 K CA 0.566 56.883 56.287 0.050 0.000 0.940 208 K CB -0.430 32.110 32.500 0.065 0.000 0.729 208 K HN 0.281 nan 8.250 nan 0.000 0.451 209 V N 2.210 122.155 119.914 0.051 0.000 2.493 209 V HA -0.003 4.117 4.120 0.000 0.000 0.292 209 V C 1.063 177.172 176.094 0.024 0.000 1.016 209 V CA -0.125 62.199 62.300 0.040 0.000 1.097 209 V CB 0.467 32.310 31.823 0.032 0.000 0.947 209 V HN 0.280 nan 8.190 nan 0.000 0.479 210 G N 3.440 112.253 108.800 0.021 0.000 2.634 210 G HA2 0.393 4.353 3.960 0.000 0.000 0.255 210 G HA3 0.393 4.353 3.960 0.000 0.000 0.255 210 G C 1.093 176.000 174.900 0.012 0.000 1.205 210 G CA 0.002 45.111 45.100 0.016 0.000 0.884 210 G HN 1.018 nan 8.290 nan 0.000 0.549 211 A N 0.289 123.115 122.820 0.011 0.000 1.940 211 A HA -0.113 4.207 4.320 0.000 0.000 0.219 211 A C 2.338 179.924 177.584 0.005 0.000 1.176 211 A CA 1.917 53.959 52.037 0.008 0.000 0.631 211 A CB -0.417 18.589 19.000 0.010 0.000 0.814 211 A HN 0.691 nan 8.150 nan 0.000 0.446 212 R N -0.306 120.197 120.500 0.005 0.000 2.073 212 R HA -0.148 4.192 4.340 0.000 0.000 0.234 212 R C 2.229 178.530 176.300 0.002 0.000 1.134 212 R CA 1.972 58.074 56.100 0.003 0.000 0.952 212 R CB -0.246 30.056 30.300 0.004 0.000 0.850 212 R HN 0.510 nan 8.270 nan 0.000 0.433 213 K N -0.041 120.362 120.400 0.004 0.000 2.228 213 K HA -0.054 4.266 4.320 0.000 0.000 0.202 213 K C 2.151 178.751 176.600 -0.002 0.000 1.051 213 K CA 0.760 57.050 56.287 0.004 0.000 0.960 213 K CB 0.144 32.651 32.500 0.011 0.000 0.743 213 K HN 0.124 nan 8.250 nan 0.000 0.458 214 R N 0.476 120.975 120.500 -0.002 0.000 2.075 214 R HA -0.144 4.196 4.340 0.000 0.000 0.232 214 R C 2.196 178.486 176.300 -0.016 0.000 1.126 214 R CA 1.661 57.755 56.100 -0.010 0.000 0.963 214 R CB -0.119 30.177 30.300 -0.006 0.000 0.858 214 R HN 0.338 nan 8.270 nan 0.000 0.435 215 E N 0.853 121.045 120.200 -0.012 0.000 2.058 215 E HA -0.231 4.119 4.350 0.000 0.000 0.194 215 E C 1.962 178.551 176.600 -0.018 0.000 0.997 215 E CA 1.323 57.714 56.400 -0.016 0.000 0.801 215 E CB 0.135 29.829 29.700 -0.010 0.000 0.746 215 E HN 0.257 nan 8.360 nan 0.000 0.450 216 R N 0.029 120.521 120.500 -0.014 0.000 2.075 216 R HA -0.058 4.282 4.340 0.000 0.000 0.232 216 R C 2.559 178.847 176.300 -0.019 0.000 1.126 216 R CA 1.404 57.496 56.100 -0.014 0.000 0.963 216 R CB -0.275 30.020 30.300 -0.009 0.000 0.858 216 R HN 0.295 nan 8.270 nan 0.000 0.435 217 I N 0.954 121.512 120.570 -0.021 0.000 2.226 217 I HA -0.254 3.916 4.170 0.000 0.000 0.245 217 I C 2.051 178.145 176.117 -0.039 0.000 1.100 217 I CA 1.456 62.739 61.300 -0.028 0.000 1.374 217 I CB -0.262 37.721 38.000 -0.029 0.000 1.057 217 I HN 0.242 nan 8.210 nan 0.000 0.413 218 E N 0.760 120.935 120.200 -0.041 0.000 2.072 218 E HA -0.256 4.094 4.350 0.000 0.000 0.191 218 E C 2.038 178.608 176.600 -0.050 0.000 0.985 218 E CA 1.522 57.891 56.400 -0.052 0.000 0.801 218 E CB -0.084 29.584 29.700 -0.055 0.000 0.750 218 E HN 0.642 nan 8.360 nan 0.000 0.452 219 E N 0.976 121.152 120.200 -0.039 0.000 2.152 219 E HA -0.200 4.150 4.350 0.000 0.000 0.192 219 E C 1.853 178.433 176.600 -0.033 0.000 0.983 219 E CA 1.016 57.395 56.400 -0.035 0.000 0.818 219 E CB -0.034 29.650 29.700 -0.027 0.000 0.758 219 E HN 0.046 nan 8.360 nan 0.000 0.467 220 E N 0.816 120.997 120.200 -0.031 0.000 2.208 220 E HA -0.007 4.343 4.350 0.000 0.000 0.193 220 E C 1.827 178.406 176.600 -0.035 0.000 0.988 220 E CA 1.136 57.519 56.400 -0.028 0.000 0.828 220 E CB -0.051 29.635 29.700 -0.024 0.000 0.763 220 E HN 0.414 nan 8.360 nan 0.000 0.478 221 A N 0.448 123.240 122.820 -0.045 0.000 1.898 221 A HA -0.127 4.193 4.320 0.000 0.000 0.214 221 A C 2.119 179.668 177.584 -0.058 0.000 1.183 221 A CA 1.379 53.382 52.037 -0.058 0.000 0.622 221 A CB -0.503 18.453 19.000 -0.074 0.000 0.824 221 A HN 0.346 nan 8.150 nan 0.000 0.444 222 E N 0.011 120.178 120.200 -0.055 0.000 2.110 222 E HA -0.238 4.112 4.350 0.000 0.000 0.193 222 E C 1.056 177.634 176.600 -0.037 0.000 0.988 222 E CA 1.413 57.783 56.400 -0.050 0.000 0.804 222 E CB -0.143 29.528 29.700 -0.049 0.000 0.745 222 E HN 0.515 nan 8.360 nan 0.000 0.458 223 D N -0.214 120.167 120.400 -0.032 0.000 2.219 223 D HA -0.091 4.549 4.640 0.000 0.000 0.205 223 D C 1.307 177.595 176.300 -0.022 0.000 0.970 223 D CA 1.083 55.068 54.000 -0.024 0.000 0.851 223 D CB 0.101 40.888 40.800 -0.021 0.000 0.943 223 D HN 0.274 nan 8.370 nan 0.000 0.488 224 A N -0.229 122.575 122.820 -0.027 0.000 2.307 224 A HA 0.422 4.742 4.320 0.000 0.000 0.218 224 A C 1.601 179.171 177.584 -0.023 0.000 1.228 224 A CA 0.777 52.800 52.037 -0.024 0.000 0.857 224 A CB -0.057 18.927 19.000 -0.027 0.000 0.897 224 A HN 0.183 nan 8.150 nan 0.000 0.495 225 G N -0.413 108.371 108.800 -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 -0.033 174.845 174.900 -0.037 0.000 1.024 225 G CA 0.476 45.564 45.100 -0.020 0.000 0.755 225 G HN 0.519 nan 8.290 nan 0.000 0.507 226 I N 0.079 120.607 120.570 -0.069 0.000 2.354 226 I HA 0.393 4.563 4.170 0.000 0.000 0.292 226 I C 0.855 176.874 176.117 -0.164 0.000 0.989 226 I CA -1.008 60.218 61.300 -0.124 0.000 1.188 226 I CB 1.521 39.450 38.000 -0.119 0.000 1.342 226 I HN 0.157 nan 8.210 nan 0.000 0.457 227 R N 5.290 125.631 120.500 -0.265 0.000 2.490 227 R HA 0.454 4.794 4.340 0.000 0.000 0.280 227 R C -1.252 174.886 176.300 -0.270 0.000 1.077 227 R CA -0.369 55.571 56.100 -0.266 0.000 1.065 227 R CB 1.092 31.181 30.300 -0.352 0.000 1.003 227 R HN 0.464 nan 8.270 nan 0.000 0.470 228 V N 7.420 127.220 119.914 -0.190 0.000 2.328 228 V HA 0.097 4.217 4.120 0.000 0.000 0.278 228 V C 1.369 177.374 176.094 -0.149 0.000 1.021 228 V CA -0.381 61.822 62.300 -0.162 0.000 0.838 228 V CB 1.325 33.077 31.823 -0.119 0.000 0.999 228 V HN 0.889 nan 8.190 nan 0.000 0.447 229 L N 3.422 124.542 121.223 -0.172 0.000 2.127 229 L HA -0.088 4.252 4.340 0.000 0.000 0.211 229 L C 1.158 178.002 176.870 -0.043 0.000 1.089 229 L CA 1.165 55.919 54.840 -0.143 0.000 0.757 229 L CB -0.162 41.782 42.059 -0.192 0.000 0.899 229 L HN 0.890 nan 8.230 nan 0.000 0.434 230 N N -0.306 118.374 118.700 -0.033 0.000 2.904 230 N HA 0.264 5.004 4.740 0.000 0.000 0.257 230 N C -2.759 172.755 175.510 0.006 0.000 1.363 230 N CA -1.614 51.446 53.050 0.017 0.000 0.856 230 N CB 0.208 38.704 38.487 0.016 0.000 1.166 230 N HN 0.029 nan 8.380 nan 0.000 0.499 231 P HA 0.210 nan 4.420 nan 0.000 0.276 231 P C -0.376 176.903 177.300 -0.036 0.000 1.244 231 P CA -0.048 63.007 63.100 -0.075 0.000 0.801 231 P CB 1.044 32.633 31.700 -0.186 0.000 1.006 232 T N 1.722 116.233 114.554 -0.072 0.000 2.856 232 T HA 0.253 4.603 4.350 0.000 0.000 0.292 232 T C -0.463 174.181 174.700 -0.094 0.000 0.980 232 T CA 0.343 62.444 62.100 0.001 0.000 1.091 232 T CB -0.146 68.718 68.868 -0.007 0.000 0.936 232 T HN 0.180 nan 8.240 nan 0.000 0.503 233 Y N 2.078 122.375 120.300 -0.005 0.000 2.385 233 Y HA 0.469 5.019 4.550 0.000 0.000 0.341 233 Y C 0.197 176.096 175.900 -0.002 0.000 0.965 233 Y CA -0.675 57.424 58.100 -0.003 0.000 1.180 233 Y CB 0.696 39.156 38.460 -0.000 0.000 1.139 233 Y HN 0.304 nan 8.280 nan 0.000 0.502 234 V N 3.074 123.025 119.914 0.061 0.000 2.732 234 V HA 0.333 4.453 4.120 0.000 0.000 0.310 234 V C -0.530 175.593 176.094 0.049 0.000 1.053 234 V CA -1.356 60.970 62.300 0.043 0.000 0.957 234 V CB 1.897 33.722 31.823 0.004 0.000 1.018 234 V HN 0.551 nan 8.190 nan 0.000 0.452 235 E N 2.052 122.276 120.200 0.040 0.000 2.029 235 E HA 0.341 4.691 4.350 0.000 0.000 0.276 235 E C -0.260 176.352 176.600 0.021 0.000 1.163 235 E CA -0.040 56.380 56.400 0.034 0.000 0.909 235 E CB 0.615 30.331 29.700 0.027 0.000 1.046 235 E HN 0.362 nan 8.360 nan 0.000 0.406 236 V N 0.000 119.926 119.914 0.020 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.010 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