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 1k2x_1_B DATA FIRST_RESID 179 DATA SEQUENCE TVGAVALDLD GNLAAATSTG GMTNKLPGRV GDSPLVGAGC YANNASVAVS DATA SEQUENCE CTGTGEVFIR ALAAYDIAAL MDYGGLSLAE ACERVVMEKL PALGGSGGLI DATA SEQUENCE AIDHEGNVAL PFNTEGMYRA WGYAGDTPTT GIYRE 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 179 T HA 0.000 nan 4.350 nan 0.000 0.228 179 T C 0.000 174.679 174.700 -0.034 0.000 1.109 179 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 179 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 180 V N -0.746 119.149 119.914 -0.032 0.000 3.141 180 V HA 1.140 5.260 4.120 -0.000 0.000 0.312 180 V C -0.146 175.935 176.094 -0.022 0.000 1.157 180 V CA -0.306 61.979 62.300 -0.025 0.000 1.041 180 V CB 1.757 33.565 31.823 -0.026 0.000 1.071 180 V HN 1.514 nan 8.190 nan 0.000 0.441 181 G N -0.403 108.388 108.800 -0.014 0.000 2.523 181 G HA2 0.928 4.888 3.960 -0.000 0.000 0.291 181 G HA3 0.928 4.888 3.960 -0.000 0.000 0.291 181 G C -1.214 173.686 174.900 -0.000 0.000 1.450 181 G CA -0.172 44.923 45.100 -0.007 0.000 0.790 181 G HN 2.011 nan 8.290 nan 0.000 0.496 182 A N -0.933 121.888 122.820 0.002 0.000 2.574 182 A HA 0.950 5.270 4.320 -0.000 0.000 0.297 182 A C -0.674 176.913 177.584 0.004 0.000 1.062 182 A CA -0.093 51.947 52.037 0.005 0.000 0.686 182 A CB 1.655 20.655 19.000 -0.000 0.000 1.285 182 A HN 2.294 nan 8.150 nan 0.000 0.403 183 V N -1.819 118.097 119.914 0.004 0.000 2.962 183 V HA 1.050 5.170 4.120 -0.000 0.000 0.313 183 V C -0.177 175.911 176.094 -0.010 0.000 1.099 183 V CA -0.298 62.000 62.300 -0.003 0.000 0.971 183 V CB 1.146 32.969 31.823 -0.000 0.000 1.028 183 V HN 2.528 nan 8.190 nan 0.000 0.430 184 A N 2.979 125.791 122.820 -0.015 0.000 2.604 184 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 184 A C -1.819 175.756 177.584 -0.014 0.000 1.067 184 A CA -0.562 51.464 52.037 -0.018 0.000 0.683 184 A CB 1.894 20.887 19.000 -0.012 0.000 1.281 184 A HN 1.886 nan 8.150 nan 0.000 0.407 185 L N 1.992 123.207 121.223 -0.013 0.000 2.349 185 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 185 L C -0.514 176.363 176.870 0.012 0.000 0.996 185 L CA -0.267 54.575 54.840 0.003 0.000 0.825 185 L CB 1.413 43.477 42.059 0.009 0.000 1.243 185 L HN 0.877 nan 8.230 nan 0.000 0.412 186 D N 3.245 123.654 120.400 0.015 0.000 2.466 186 D HA 0.187 4.827 4.640 -0.000 0.000 0.262 186 D C 0.868 177.185 176.300 0.028 0.000 1.177 186 D CA -0.393 53.618 54.000 0.019 0.000 1.035 186 D CB 0.639 41.447 40.800 0.012 0.000 1.105 186 D HN 0.524 nan 8.370 nan 0.000 0.551 187 L N -0.695 120.544 121.223 0.027 0.000 2.465 187 L HA -0.019 4.321 4.340 -0.000 0.000 0.224 187 L C 0.809 177.694 176.870 0.026 0.000 1.145 187 L CA 0.836 55.694 54.840 0.030 0.000 0.834 187 L CB -0.259 41.816 42.059 0.026 0.000 0.944 187 L HN 0.364 nan 8.230 nan 0.000 0.451 188 D N -0.210 120.203 120.400 0.022 0.000 2.349 188 D HA 0.100 4.740 4.640 -0.000 0.000 0.214 188 D C 1.551 177.866 176.300 0.025 0.000 1.063 188 D CA 0.887 54.899 54.000 0.020 0.000 0.847 188 D CB 0.770 41.578 40.800 0.015 0.000 0.933 188 D HN 0.299 nan 8.370 nan 0.000 0.513 189 G N 1.321 110.139 108.800 0.030 0.000 2.136 189 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 189 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 189 G C 0.133 175.054 174.900 0.035 0.000 0.989 189 G CA -0.393 44.731 45.100 0.040 0.000 0.682 189 G HN 0.178 nan 8.290 nan 0.000 0.522 190 N N -0.025 118.688 118.700 0.021 0.000 2.498 190 N HA 0.628 5.368 4.740 -0.000 0.000 0.287 190 N C 0.299 175.812 175.510 0.005 0.000 1.097 190 N CA -0.119 52.936 53.050 0.009 0.000 0.973 190 N CB 1.428 39.916 38.487 0.001 0.000 1.153 190 N HN 0.297 nan 8.380 nan 0.000 0.472 191 L N 1.052 122.272 121.223 -0.006 0.000 2.331 191 L HA 0.800 5.140 4.340 -0.000 0.000 0.275 191 L C 0.108 176.956 176.870 -0.036 0.000 1.022 191 L CA -0.681 54.150 54.840 -0.015 0.000 0.812 191 L CB 1.568 43.618 42.059 -0.015 0.000 1.257 191 L HN 0.528 nan 8.230 nan 0.000 0.435 192 A N 1.816 124.615 122.820 -0.034 0.000 2.606 192 A HA 0.943 5.263 4.320 -0.000 0.000 0.293 192 A C -1.589 175.976 177.584 -0.032 0.000 1.082 192 A CA -0.301 51.711 52.037 -0.041 0.000 0.685 192 A CB 1.894 20.877 19.000 -0.029 0.000 1.284 192 A HN 0.772 nan 8.150 nan 0.000 0.408 193 A N -0.218 122.583 122.820 -0.032 0.000 2.515 193 A HA 1.025 5.345 4.320 -0.000 0.000 0.298 193 A C -0.464 177.116 177.584 -0.007 0.000 1.059 193 A CA -0.001 52.028 52.037 -0.012 0.000 0.698 193 A CB 1.491 20.491 19.000 -0.001 0.000 1.289 193 A HN 2.640 nan 8.150 nan 0.000 0.404 194 A N 0.567 123.388 122.820 0.001 0.000 2.549 194 A HA 0.905 5.225 4.320 -0.000 0.000 0.297 194 A C -0.587 176.998 177.584 0.002 0.000 1.061 194 A CA -0.414 51.623 52.037 0.001 0.000 0.690 194 A CB 1.572 20.569 19.000 -0.005 0.000 1.287 194 A HN 1.131 nan 8.150 nan 0.000 0.402 195 T N 0.775 115.329 114.554 0.001 0.000 2.933 195 T HA 0.754 5.104 4.350 -0.000 0.000 0.305 195 T C -0.688 174.006 174.700 -0.010 0.000 1.092 195 T CA -0.466 61.631 62.100 -0.006 0.000 1.008 195 T CB 1.674 70.541 68.868 -0.003 0.000 1.102 195 T HN 1.064 nan 8.240 nan 0.000 0.469 196 S N 0.962 116.651 115.700 -0.017 0.000 2.541 196 S HA 0.856 5.326 4.470 -0.000 0.000 0.271 196 S C -1.223 173.363 174.600 -0.024 0.000 1.133 196 S CA -0.420 57.770 58.200 -0.018 0.000 0.876 196 S CB 2.071 65.261 63.200 -0.016 0.000 1.105 196 S HN 0.893 nan 8.310 nan 0.000 0.470 197 T N 1.271 115.811 114.554 -0.022 0.000 2.786 197 T HA 0.569 4.919 4.350 -0.000 0.000 0.316 197 T C 0.606 175.295 174.700 -0.020 0.000 1.503 197 T CA 0.200 62.285 62.100 -0.025 0.000 1.019 197 T CB 0.974 69.822 68.868 -0.033 0.000 1.415 197 T HN 0.829 nan 8.240 nan 0.000 0.496 198 G N 0.042 108.831 108.800 -0.019 0.000 2.986 198 G HA2 0.527 4.487 3.960 -0.000 0.000 0.213 198 G HA3 0.527 4.487 3.960 -0.000 0.000 0.213 198 G C 0.982 175.874 174.900 -0.013 0.000 1.156 198 G CA 0.573 45.664 45.100 -0.015 0.000 0.763 198 G HN 1.565 nan 8.290 nan 0.000 0.547 199 G N 0.051 108.840 108.800 -0.017 0.000 2.475 199 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.223 199 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.223 199 G C -0.124 174.768 174.900 -0.014 0.000 1.201 199 G CA -0.007 45.083 45.100 -0.016 0.000 0.962 199 G HN 0.877 nan 8.290 nan 0.000 0.586 200 M N 0.794 120.390 119.600 -0.007 0.000 2.383 200 M HA 0.656 5.136 4.480 -0.000 0.000 0.325 200 M C 0.199 176.500 176.300 0.002 0.000 1.092 200 M CA -0.426 54.873 55.300 -0.002 0.000 0.961 200 M CB 1.894 34.496 32.600 0.003 0.000 1.672 200 M HN 0.712 nan 8.290 nan 0.000 0.438 201 T N 4.082 118.638 114.554 0.004 0.000 2.905 201 T HA 0.003 4.353 4.350 -0.000 0.000 0.299 201 T C 0.658 175.361 174.700 0.006 0.000 1.024 201 T CA 1.418 63.521 62.100 0.005 0.000 1.151 201 T CB -0.255 68.617 68.868 0.007 0.000 0.987 201 T HN 1.005 nan 8.240 nan 0.000 0.535 202 N N 0.669 119.372 118.700 0.005 0.000 2.782 202 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 202 N C -0.050 175.464 175.510 0.006 0.000 1.101 202 N CA 1.336 54.389 53.050 0.006 0.000 0.764 202 N CB -0.971 37.520 38.487 0.007 0.000 1.122 202 N HN 0.852 nan 8.380 nan 0.000 0.561 203 K N -0.052 120.351 120.400 0.006 0.000 2.319 203 K HA 0.204 4.524 4.320 -0.000 0.000 0.265 203 K C 0.238 176.841 176.600 0.006 0.000 1.000 203 K CA -0.372 55.919 56.287 0.006 0.000 0.943 203 K CB 0.680 33.183 32.500 0.005 0.000 0.950 203 K HN 0.182 nan 8.250 nan 0.000 0.485 204 L N 2.610 123.837 121.223 0.007 0.000 2.453 204 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 204 L C -1.916 174.957 176.870 0.005 0.000 1.182 204 L CA -1.999 52.845 54.840 0.006 0.000 0.858 204 L CB 0.279 42.342 42.059 0.007 0.000 1.120 204 L HN 0.538 nan 8.230 nan 0.000 0.474 205 P HA 0.036 nan 4.420 nan 0.000 0.262 205 P C 0.687 177.989 177.300 0.004 0.000 1.182 205 P CA 0.693 63.795 63.100 0.003 0.000 0.761 205 P CB 0.726 32.427 31.700 0.002 0.000 0.795 206 G N 1.701 110.503 108.800 0.003 0.000 2.213 206 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 206 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 206 G C 0.434 175.337 174.900 0.005 0.000 0.991 206 G CA -0.455 44.647 45.100 0.004 0.000 0.629 206 G HN 0.711 nan 8.290 nan 0.000 0.517 207 R N 0.906 121.410 120.500 0.006 0.000 2.537 207 R HA 0.437 4.777 4.340 -0.000 0.000 0.280 207 R C -0.620 175.685 176.300 0.007 0.000 1.058 207 R CA 0.349 56.453 56.100 0.008 0.000 1.057 207 R CB 0.671 30.976 30.300 0.008 0.000 0.973 207 R HN 0.309 nan 8.270 nan 0.000 0.438 208 V N 4.532 124.452 119.914 0.010 0.000 2.444 208 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 208 V C 0.935 177.038 176.094 0.014 0.000 1.022 208 V CA -0.542 61.764 62.300 0.010 0.000 0.850 208 V CB 1.587 33.417 31.823 0.011 0.000 0.992 208 V HN 0.964 nan 8.190 nan 0.000 0.426 209 G N 2.356 111.162 108.800 0.010 0.000 2.574 209 G HA2 0.266 4.226 3.960 -0.000 0.000 0.248 209 G HA3 0.266 4.226 3.960 -0.000 0.000 0.248 209 G C 0.683 175.595 174.900 0.019 0.000 1.422 209 G CA 0.394 45.502 45.100 0.013 0.000 1.051 209 G HN 0.714 nan 8.290 nan 0.000 0.560 210 D N -0.863 119.549 120.400 0.019 0.000 2.277 210 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 210 D C 2.126 178.438 176.300 0.020 0.000 0.962 210 D CA 1.067 55.091 54.000 0.040 0.000 0.865 210 D CB -0.327 40.518 40.800 0.075 0.000 0.939 210 D HN 0.194 nan 8.370 nan 0.000 0.510 211 S N 1.442 117.135 115.700 -0.012 0.000 2.374 211 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 211 S C -0.776 173.830 174.600 0.010 0.000 1.037 211 S CA 1.490 59.683 58.200 -0.012 0.000 1.024 211 S CB -0.909 62.274 63.200 -0.028 0.000 0.861 211 S HN 0.452 nan 8.310 nan 0.000 0.456 212 P HA 0.252 nan 4.420 nan 0.000 0.262 212 P C -0.504 176.813 177.300 0.029 0.000 1.304 212 P CA 0.273 63.384 63.100 0.018 0.000 0.859 212 P CB -0.074 31.633 31.700 0.011 0.000 1.310 213 L N 0.614 121.860 121.223 0.039 0.000 2.276 213 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 213 L C 0.353 177.266 176.870 0.070 0.000 1.024 213 L CA -1.172 53.696 54.840 0.046 0.000 0.826 213 L CB 2.007 44.093 42.059 0.044 0.000 1.211 213 L HN -0.332 nan 8.230 nan 0.000 0.422 214 V N 3.649 123.608 119.914 0.075 0.000 2.557 214 V HA 0.080 4.200 4.120 -0.000 0.000 0.301 214 V C 1.373 177.542 176.094 0.125 0.000 1.026 214 V CA 1.730 64.105 62.300 0.126 0.000 1.137 214 V CB 0.495 32.388 31.823 0.116 0.000 0.917 214 V HN 1.160 nan 8.190 nan 0.000 0.484 215 G N 3.629 112.551 108.800 0.203 0.000 2.253 215 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 215 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 215 G C 0.800 175.767 174.900 0.112 0.000 0.998 215 G CA 0.653 45.818 45.100 0.109 0.000 0.621 215 G HN 1.252 nan 8.290 nan 0.000 0.524 216 A N -0.109 122.782 122.820 0.118 0.000 1.941 216 A HA 0.644 4.964 4.320 -0.000 0.000 0.214 216 A C 2.430 180.121 177.584 0.178 0.000 1.368 216 A CA 1.650 53.770 52.037 0.139 0.000 0.651 216 A CB -0.626 18.441 19.000 0.112 0.000 1.064 216 A HN 1.482 nan 8.150 nan 0.000 0.492 217 G N -2.117 106.758 108.800 0.125 0.000 3.020 217 G HA2 0.348 4.308 3.960 -0.000 0.000 0.217 217 G HA3 0.348 4.308 3.960 -0.000 0.000 0.217 217 G C 0.000 174.952 174.900 0.087 0.000 1.144 217 G CA 0.809 45.959 45.100 0.084 0.000 0.760 217 G HN 0.748 nan 8.290 nan 0.000 0.548 218 C N -0.439 118.936 119.300 0.125 0.000 2.931 218 C HA 0.760 5.220 4.460 -0.000 0.000 0.370 218 C C -2.168 172.957 174.990 0.224 0.000 1.071 218 C CA -1.180 57.914 59.018 0.127 0.000 1.266 218 C CB 0.547 28.332 27.740 0.075 0.000 1.691 218 C HN 0.319 nan 8.230 nan 0.000 0.511 219 Y N 3.722 124.057 120.300 0.059 0.000 2.521 219 Y HA 0.710 5.260 4.550 -0.000 0.000 0.332 219 Y C -0.861 175.068 175.900 0.049 0.000 1.121 219 Y CA 0.285 58.428 58.100 0.073 0.000 1.037 219 Y CB 1.681 40.211 38.460 0.117 0.000 1.330 219 Y HN 1.171 nan 8.280 nan 0.000 0.452 220 A N 4.744 127.130 122.820 -0.724 0.000 2.488 220 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 220 A C -1.984 175.218 177.584 -0.638 0.000 1.044 220 A CA -0.659 51.087 52.037 -0.485 0.000 0.693 220 A CB 1.590 20.459 19.000 -0.218 0.000 1.272 220 A HN 0.633 nan 8.150 nan 0.000 0.402 221 N N 1.472 119.962 118.700 -0.351 0.000 2.503 221 N HA 0.160 4.900 4.740 -0.000 0.000 0.287 221 N C -0.294 175.168 175.510 -0.080 0.000 1.096 221 N CA -0.439 52.495 53.050 -0.192 0.000 0.936 221 N CB 1.501 39.950 38.487 -0.063 0.000 1.570 221 N HN 0.497 nan 8.380 nan 0.000 0.504 222 N N 1.884 120.547 118.700 -0.063 0.000 2.258 222 N HA -0.107 4.633 4.740 -0.000 0.000 0.187 222 N C 1.384 176.842 175.510 -0.088 0.000 1.012 222 N CA 1.396 54.423 53.050 -0.038 0.000 0.870 222 N CB 0.004 38.473 38.487 -0.029 0.000 0.977 222 N HN 0.687 nan 8.380 nan 0.000 0.434 223 A N -0.611 122.146 122.820 -0.106 0.000 2.119 223 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 223 A C 1.950 179.392 177.584 -0.236 0.000 1.153 223 A CA 1.716 53.640 52.037 -0.188 0.000 0.692 223 A CB -0.059 18.883 19.000 -0.095 0.000 0.799 223 A HN 0.448 nan 8.150 nan 0.000 0.458 224 S N -3.585 112.057 115.700 -0.097 0.000 4.736 224 S HA 0.486 4.956 4.470 -0.000 0.000 0.170 224 S C -0.006 174.641 174.600 0.079 0.000 1.074 224 S CA 0.481 58.675 58.200 -0.010 0.000 1.250 224 S CB 0.330 63.500 63.200 -0.050 0.000 1.772 224 S HN 1.005 nan 8.310 nan 0.000 0.633 225 V N 0.594 120.539 119.914 0.052 0.000 3.204 225 V HA 0.795 4.915 4.120 -0.000 0.000 0.298 225 V C -1.870 174.247 176.094 0.038 0.000 1.328 225 V CA -0.222 62.110 62.300 0.053 0.000 1.035 225 V CB 1.815 33.666 31.823 0.046 0.000 1.095 225 V HN 1.165 nan 8.190 nan 0.000 0.442 226 A N 3.748 126.582 122.820 0.023 0.000 2.331 226 A HA 0.918 5.238 4.320 -0.000 0.000 0.320 226 A C -1.322 176.288 177.584 0.043 0.000 1.138 226 A CA -0.492 51.550 52.037 0.010 0.000 0.790 226 A CB 1.669 20.660 19.000 -0.015 0.000 1.206 226 A HN 1.197 nan 8.150 nan 0.000 0.470 227 V N 1.225 121.185 119.914 0.077 0.000 2.760 227 V HA 0.728 4.848 4.120 -0.000 0.000 0.309 227 V C -0.135 176.011 176.094 0.088 0.000 1.077 227 V CA -0.488 61.867 62.300 0.091 0.000 0.910 227 V CB 2.051 33.953 31.823 0.133 0.000 1.008 227 V HN 0.968 nan 8.190 nan 0.000 0.424 228 S N 2.956 118.696 115.700 0.067 0.000 2.557 228 S HA 0.672 5.142 4.470 -0.000 0.000 0.291 228 S C -0.632 173.995 174.600 0.046 0.000 1.116 228 S CA -0.326 57.904 58.200 0.050 0.000 0.992 228 S CB 1.079 64.294 63.200 0.025 0.000 1.028 228 S HN 0.828 nan 8.310 nan 0.000 0.484 229 C N 2.231 121.544 119.300 0.021 0.000 2.401 229 C HA 0.974 5.434 4.460 -0.000 0.000 0.356 229 C C 0.382 175.250 174.990 -0.204 0.000 1.192 229 C CA -0.477 58.517 59.018 -0.042 0.000 2.028 229 C CB 1.347 29.084 27.740 -0.006 0.000 2.344 229 C HN 0.899 nan 8.230 nan 0.000 0.525 230 T N -0.160 114.186 114.554 -0.348 0.000 3.105 230 T HA 0.682 5.032 4.350 -0.000 0.000 0.321 230 T C -0.359 174.040 174.700 -0.501 0.000 1.135 230 T CA 0.743 62.625 62.100 -0.363 0.000 1.053 230 T CB 1.069 69.842 68.868 -0.159 0.000 1.133 230 T HN 1.636 nan 8.240 nan 0.000 0.463 231 G N 2.068 110.585 108.800 -0.472 0.000 2.491 231 G HA2 0.303 4.263 3.960 -0.000 0.000 0.183 231 G HA3 0.303 4.263 3.960 -0.000 0.000 0.183 231 G C -0.359 174.465 174.900 -0.128 0.000 1.221 231 G CA 0.085 45.042 45.100 -0.238 0.000 0.996 231 G HN 1.377 nan 8.290 nan 0.000 0.474 232 T N 0.241 114.848 114.554 0.088 0.000 2.978 232 T HA 0.460 4.810 4.350 -0.000 0.000 0.278 232 T C 1.814 176.625 174.700 0.185 0.000 0.945 232 T CA 0.939 63.115 62.100 0.127 0.000 1.070 232 T CB 0.562 69.528 68.868 0.162 0.000 0.948 232 T HN 1.689 nan 8.240 nan 0.000 0.617 233 G N 3.103 111.933 108.800 0.050 0.000 2.556 233 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 233 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 233 G C 1.290 176.283 174.900 0.154 0.000 1.156 233 G CA 0.918 46.053 45.100 0.059 0.000 0.766 233 G HN 0.650 nan 8.290 nan 0.000 0.583 234 E N -0.182 120.089 120.200 0.118 0.000 2.097 234 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 234 E C 2.779 179.451 176.600 0.119 0.000 1.000 234 E CA 1.082 57.541 56.400 0.099 0.000 0.804 234 E CB -0.436 29.305 29.700 0.068 0.000 0.740 234 E HN 0.325 nan 8.360 nan 0.000 0.454 235 V N 0.034 120.041 119.914 0.155 0.000 2.453 235 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 235 V C 1.725 177.857 176.094 0.064 0.000 1.048 235 V CA 1.351 63.703 62.300 0.086 0.000 1.049 235 V CB -0.489 31.361 31.823 0.046 0.000 0.672 235 V HN 0.194 nan 8.190 nan 0.000 0.457 236 F N -0.114 119.848 119.950 0.019 0.000 2.234 236 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 236 F C 2.093 177.906 175.800 0.021 0.000 1.087 236 F CA 1.330 59.343 58.000 0.022 0.000 1.340 236 F CB -0.522 38.493 39.000 0.027 0.000 1.031 236 F HN 0.088 nan 8.300 nan 0.000 0.500 237 I N -0.388 120.293 120.570 0.186 0.000 2.163 237 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 237 I C 2.413 178.564 176.117 0.058 0.000 1.081 237 I CA 1.230 62.592 61.300 0.103 0.000 1.353 237 I CB -0.443 37.604 38.000 0.078 0.000 1.054 237 I HN -0.028 nan 8.210 nan 0.000 0.407 238 R N 0.828 121.355 120.500 0.044 0.000 2.105 238 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 238 R C 2.037 178.338 176.300 0.001 0.000 1.135 238 R CA 1.537 57.648 56.100 0.018 0.000 0.967 238 R CB -0.366 29.942 30.300 0.012 0.000 0.861 238 R HN 0.368 nan 8.270 nan 0.000 0.442 239 A N 0.631 123.442 122.820 -0.016 0.000 2.275 239 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 239 A C 0.280 177.855 177.584 -0.015 0.000 1.201 239 A CA -0.245 51.767 52.037 -0.040 0.000 0.843 239 A CB 0.306 19.239 19.000 -0.111 0.000 0.873 239 A HN 0.181 nan 8.150 nan 0.000 0.492 240 L N -1.595 119.640 121.223 0.019 0.000 3.965 240 L HA -0.320 4.020 4.340 -0.000 0.000 0.476 240 L C 1.805 178.707 176.870 0.052 0.000 1.201 240 L CA 0.775 55.644 54.840 0.047 0.000 0.710 240 L CB -2.967 39.118 42.059 0.043 0.000 1.509 240 L HN 0.547 nan 8.230 nan 0.000 0.815 241 A N 0.630 123.481 122.820 0.052 0.000 1.892 241 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 241 A C 2.322 179.946 177.584 0.065 0.000 1.188 241 A CA 2.508 54.557 52.037 0.021 0.000 0.631 241 A CB -0.130 18.876 19.000 0.010 0.000 0.822 241 A HN 0.785 nan 8.150 nan 0.000 0.447 242 A N -1.950 120.948 122.820 0.130 0.000 1.877 242 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 242 A C 2.194 179.791 177.584 0.021 0.000 1.186 242 A CA 1.699 53.811 52.037 0.126 0.000 0.620 242 A CB -0.815 18.305 19.000 0.200 0.000 0.822 242 A HN 0.714 nan 8.150 nan 0.000 0.443 243 Y N 0.520 120.705 120.300 -0.192 0.000 2.293 243 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 243 Y C 1.994 177.740 175.900 -0.256 0.000 1.137 243 Y CA 1.653 59.487 58.100 -0.443 0.000 1.202 243 Y CB -0.203 37.969 38.460 -0.479 0.000 0.990 243 Y HN 0.420 nan 8.280 nan 0.000 0.537 244 D N -0.074 120.271 120.400 -0.090 0.000 2.144 244 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 244 D C 2.096 178.291 176.300 -0.175 0.000 0.984 244 D CA 1.389 55.323 54.000 -0.109 0.000 0.834 244 D CB -0.146 40.629 40.800 -0.041 0.000 0.955 244 D HN 0.295 nan 8.370 nan 0.000 0.465 245 I N 0.831 121.317 120.570 -0.139 0.000 2.163 245 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 245 I C 2.474 178.478 176.117 -0.189 0.000 1.085 245 I CA 1.212 62.443 61.300 -0.116 0.000 1.347 245 I CB -1.458 36.514 38.000 -0.047 0.000 1.044 245 I HN 0.003 nan 8.210 nan 0.000 0.408 246 A N 0.949 123.596 122.820 -0.287 0.000 1.883 246 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 246 A C 2.564 179.827 177.584 -0.536 0.000 1.186 246 A CA 2.345 54.160 52.037 -0.371 0.000 0.624 246 A CB -0.864 17.862 19.000 -0.457 0.000 0.822 246 A HN 0.445 nan 8.150 nan 0.000 0.444 247 A N -0.602 121.788 122.820 -0.716 0.000 1.930 247 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 247 A C 2.158 179.518 177.584 -0.373 0.000 1.175 247 A CA 1.357 52.965 52.037 -0.715 0.000 0.627 247 A CB -0.556 18.162 19.000 -0.471 0.000 0.815 247 A HN 0.464 nan 8.150 nan 0.000 0.443 248 L N -1.153 119.936 121.223 -0.223 0.000 2.083 248 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 248 L C 2.855 179.665 176.870 -0.102 0.000 1.083 248 L CA 1.506 56.280 54.840 -0.109 0.000 0.752 248 L CB -0.414 41.596 42.059 -0.081 0.000 0.899 248 L HN 0.435 nan 8.230 nan 0.000 0.433 249 M N -1.051 118.466 119.600 -0.138 0.000 2.098 249 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 249 M C 1.967 178.207 176.300 -0.099 0.000 1.072 249 M CA 1.540 56.785 55.300 -0.092 0.000 1.133 249 M CB -0.443 32.112 32.600 -0.076 0.000 1.344 249 M HN 0.153 nan 8.290 nan 0.000 0.414 250 D N -0.178 120.096 120.400 -0.211 0.000 2.084 250 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 250 D C 1.746 178.019 176.300 -0.045 0.000 0.985 250 D CA 1.819 55.691 54.000 -0.212 0.000 0.826 250 D CB 0.034 40.558 40.800 -0.460 0.000 0.978 250 D HN 0.272 nan 8.370 nan 0.000 0.456 251 Y N -0.112 120.165 120.300 -0.038 0.000 2.301 251 Y HA 0.291 4.841 4.550 -0.000 0.000 0.295 251 Y C 2.526 178.414 175.900 -0.019 0.000 1.119 251 Y CA 0.798 58.885 58.100 -0.022 0.000 1.162 251 Y CB -0.964 37.486 38.460 -0.018 0.000 1.046 251 Y HN 0.033 nan 8.280 nan 0.000 0.538 252 G N -0.957 107.907 108.800 0.107 0.000 2.623 252 G HA2 0.223 4.183 3.960 -0.000 0.000 0.214 252 G HA3 0.223 4.183 3.960 -0.000 0.000 0.214 252 G C 1.570 176.488 174.900 0.030 0.000 1.138 252 G CA 0.520 45.654 45.100 0.055 0.000 0.794 252 G HN 0.607 nan 8.290 nan 0.000 0.535 253 G N -0.419 108.395 108.800 0.022 0.000 2.153 253 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 253 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 253 G C 0.391 175.294 174.900 0.005 0.000 0.994 253 G CA 0.353 45.464 45.100 0.017 0.000 0.698 253 G HN 0.474 nan 8.290 nan 0.000 0.521 254 L N 1.175 122.394 121.223 -0.008 0.000 2.436 254 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 254 L C 1.576 178.437 176.870 -0.015 0.000 1.168 254 L CA 0.012 54.844 54.840 -0.013 0.000 0.815 254 L CB 1.044 43.090 42.059 -0.023 0.000 1.109 254 L HN 0.457 nan 8.230 nan 0.000 0.462 255 S N 1.153 116.843 115.700 -0.015 0.000 2.608 255 S HA 0.087 4.557 4.470 -0.000 0.000 0.261 255 S C 0.824 175.409 174.600 -0.025 0.000 1.314 255 S CA -0.677 57.513 58.200 -0.018 0.000 0.992 255 S CB 1.052 64.239 63.200 -0.021 0.000 0.935 255 S HN 0.556 nan 8.310 nan 0.000 0.564 256 L N 1.617 122.824 121.223 -0.027 0.000 2.012 256 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 256 L C 2.631 179.480 176.870 -0.036 0.000 1.073 256 L CA 2.513 57.334 54.840 -0.032 0.000 0.748 256 L CB -1.628 40.409 42.059 -0.037 0.000 0.891 256 L HN 0.941 nan 8.230 nan 0.000 0.431 257 A N -0.963 121.834 122.820 -0.040 0.000 1.883 257 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 257 A C 2.231 179.793 177.584 -0.036 0.000 1.186 257 A CA 1.961 53.974 52.037 -0.041 0.000 0.624 257 A CB -0.697 18.278 19.000 -0.042 0.000 0.822 257 A HN 0.620 nan 8.150 nan 0.000 0.444 258 E N -0.563 119.618 120.200 -0.032 0.000 2.072 258 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 258 E C 2.350 178.931 176.600 -0.032 0.000 0.985 258 E CA 0.861 57.243 56.400 -0.029 0.000 0.801 258 E CB -0.251 29.434 29.700 -0.025 0.000 0.750 258 E HN 0.616 nan 8.360 nan 0.000 0.452 259 A N 0.615 123.414 122.820 -0.035 0.000 1.902 259 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 259 A C 2.414 179.976 177.584 -0.038 0.000 1.181 259 A CA 1.166 53.179 52.037 -0.041 0.000 0.623 259 A CB -0.798 18.173 19.000 -0.050 0.000 0.818 259 A HN 0.357 nan 8.150 nan 0.000 0.443 260 C N -1.115 118.166 119.300 -0.032 0.000 2.446 260 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 260 C C 2.714 177.687 174.990 -0.029 0.000 1.275 260 C CA 1.359 60.364 59.018 -0.023 0.000 1.727 260 C CB -0.906 26.823 27.740 -0.018 0.000 2.010 260 C HN 0.797 nan 8.230 nan 0.000 0.486 261 E N 1.246 121.425 120.200 -0.035 0.000 2.051 261 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 261 E C 2.260 178.836 176.600 -0.040 0.000 0.991 261 E CA 1.575 57.952 56.400 -0.039 0.000 0.799 261 E CB -0.341 29.336 29.700 -0.038 0.000 0.748 261 E HN 0.533 nan 8.360 nan 0.000 0.449 262 R N -0.502 119.975 120.500 -0.039 0.000 2.073 262 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 262 R C 2.195 178.465 176.300 -0.051 0.000 1.134 262 R CA 1.705 57.780 56.100 -0.041 0.000 0.952 262 R CB -0.339 29.939 30.300 -0.037 0.000 0.850 262 R HN 0.167 nan 8.270 nan 0.000 0.433 263 V N -0.339 119.542 119.914 -0.055 0.000 2.283 263 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 263 V C 2.199 178.236 176.094 -0.095 0.000 1.039 263 V CA 1.587 63.840 62.300 -0.077 0.000 1.016 263 V CB -0.031 31.749 31.823 -0.072 0.000 0.650 263 V HN 0.209 nan 8.190 nan 0.000 0.449 264 V N -0.725 119.152 119.914 -0.061 0.000 2.535 264 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 264 V C 2.161 178.229 176.094 -0.043 0.000 1.045 264 V CA 1.345 63.618 62.300 -0.045 0.000 1.058 264 V CB -0.385 31.448 31.823 0.016 0.000 0.689 264 V HN 0.404 nan 8.190 nan 0.000 0.461 265 M N -0.874 118.699 119.600 -0.046 0.000 2.509 265 M HA 0.176 4.656 4.480 -0.000 0.000 0.250 265 M C 1.569 177.843 176.300 -0.043 0.000 1.132 265 M CA 0.820 56.092 55.300 -0.046 0.000 1.080 265 M CB -0.462 32.107 32.600 -0.052 0.000 1.408 265 M HN 0.438 nan 8.290 nan 0.000 0.484 266 E N -0.019 120.153 120.200 -0.048 0.000 2.756 266 E HA 0.089 4.439 4.350 -0.000 0.000 0.192 266 E C 1.772 178.342 176.600 -0.050 0.000 1.022 266 E CA -0.001 56.374 56.400 -0.043 0.000 1.224 266 E CB 0.572 30.249 29.700 -0.038 0.000 1.252 266 E HN 0.272 nan 8.360 nan 0.000 0.494 267 K N 1.166 121.528 120.400 -0.063 0.000 2.025 267 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 267 K C 2.268 178.811 176.600 -0.095 0.000 1.049 267 K CA 0.988 57.232 56.287 -0.072 0.000 0.933 267 K CB -0.077 32.377 32.500 -0.076 0.000 0.714 267 K HN 0.025 nan 8.250 nan 0.000 0.438 268 L N 0.691 121.833 121.223 -0.135 0.000 2.017 268 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 268 L C -0.797 176.017 176.870 -0.093 0.000 1.073 268 L CA 1.320 56.054 54.840 -0.176 0.000 0.745 268 L CB -1.367 40.511 42.059 -0.302 0.000 0.894 268 L HN 0.092 nan 8.230 nan 0.000 0.432 269 P HA -0.190 nan 4.420 nan 0.000 0.215 269 P C 1.450 178.734 177.300 -0.026 0.000 1.153 269 P CA 1.820 64.903 63.100 -0.028 0.000 0.853 269 P CB -0.051 31.636 31.700 -0.023 0.000 0.788 270 A N -0.797 122.003 122.820 -0.034 0.000 2.024 270 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 270 A C 1.994 179.564 177.584 -0.024 0.000 1.164 270 A CA 1.327 53.348 52.037 -0.026 0.000 0.643 270 A CB -1.473 17.510 19.000 -0.029 0.000 0.806 270 A HN 0.179 nan 8.150 nan 0.000 0.451 271 L N -1.466 119.738 121.223 -0.032 0.000 2.628 271 L HA 0.240 4.580 4.340 -0.000 0.000 0.229 271 L C 1.432 178.296 176.870 -0.011 0.000 1.137 271 L CA 0.443 55.268 54.840 -0.025 0.000 0.909 271 L CB -0.048 41.988 42.059 -0.038 0.000 1.137 271 L HN 0.569 nan 8.230 nan 0.000 0.470 272 G N 0.435 109.231 108.800 -0.007 0.000 2.149 272 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 272 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 272 G C 0.392 175.307 174.900 0.025 0.000 1.018 272 G CA -0.049 45.057 45.100 0.010 0.000 0.728 272 G HN 0.498 nan 8.290 nan 0.000 0.508 273 G N -0.663 108.145 108.800 0.012 0.000 2.367 273 G HA2 0.655 4.615 3.960 -0.000 0.000 0.314 273 G HA3 0.655 4.615 3.960 -0.000 0.000 0.314 273 G C -0.253 174.696 174.900 0.082 0.000 1.130 273 G CA 0.361 45.490 45.100 0.048 0.000 0.864 273 G HN 0.753 nan 8.290 nan 0.000 0.486 274 S N -0.450 115.352 115.700 0.170 0.000 2.521 274 S HA 0.929 5.399 4.470 -0.000 0.000 0.295 274 S C 0.377 175.155 174.600 0.296 0.000 1.098 274 S CA 0.194 58.501 58.200 0.178 0.000 0.999 274 S CB 1.837 65.110 63.200 0.123 0.000 1.034 274 S HN 1.619 nan 8.310 nan 0.000 0.483 275 G N 1.017 109.997 108.800 0.299 0.000 2.356 275 G HA2 0.539 4.499 3.960 -0.000 0.000 0.266 275 G HA3 0.539 4.499 3.960 -0.000 0.000 0.266 275 G C -0.593 174.528 174.900 0.369 0.000 1.312 275 G CA 0.015 45.305 45.100 0.317 0.000 0.922 275 G HN 1.168 nan 8.290 nan 0.000 0.480 276 G N -1.615 107.396 108.800 0.352 0.000 2.619 276 G HA2 0.918 4.878 3.960 -0.000 0.000 0.305 276 G HA3 0.918 4.878 3.960 -0.000 0.000 0.305 276 G C -1.552 173.504 174.900 0.260 0.000 1.330 276 G CA 0.544 45.840 45.100 0.327 0.000 0.789 276 G HN 2.094 nan 8.290 nan 0.000 0.487 277 L N -1.936 119.410 121.223 0.205 0.000 2.838 277 L HA 0.869 5.208 4.340 -0.000 0.000 0.266 277 L C -0.831 176.101 176.870 0.103 0.000 1.040 277 L CA -1.202 53.725 54.840 0.145 0.000 0.906 277 L CB 1.596 43.769 42.059 0.189 0.000 1.501 277 L HN 0.958 nan 8.230 nan 0.000 0.407 278 I N -1.021 119.591 120.570 0.069 0.000 2.569 278 I HA 1.056 5.226 4.170 -0.000 0.000 0.296 278 I C -0.504 175.631 176.117 0.030 0.000 1.028 278 I CA -0.844 60.481 61.300 0.042 0.000 1.082 278 I CB 1.912 39.933 38.000 0.036 0.000 1.264 278 I HN 1.026 nan 8.210 nan 0.000 0.429 279 A N 6.317 129.137 122.820 0.001 0.000 2.547 279 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 279 A C -1.249 176.313 177.584 -0.037 0.000 1.056 279 A CA -0.517 51.519 52.037 -0.003 0.000 0.688 279 A CB 1.602 20.607 19.000 0.008 0.000 1.282 279 A HN 0.744 nan 8.150 nan 0.000 0.400 280 I N 2.298 122.852 120.570 -0.026 0.000 2.533 280 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 280 I C -0.819 175.292 176.117 -0.010 0.000 1.056 280 I CA -0.688 60.587 61.300 -0.041 0.000 1.057 280 I CB 2.323 40.294 38.000 -0.049 0.000 1.240 280 I HN 0.894 nan 8.210 nan 0.000 0.423 281 D N 2.798 123.190 120.400 -0.013 0.000 2.466 281 D HA 0.105 4.745 4.640 -0.000 0.000 0.262 281 D C 0.902 177.221 176.300 0.031 0.000 1.177 281 D CA -0.280 53.736 54.000 0.027 0.000 1.035 281 D CB 0.408 41.218 40.800 0.017 0.000 1.105 281 D HN 0.702 nan 8.370 nan 0.000 0.551 282 H N -2.351 116.714 119.070 -0.008 0.000 2.545 282 H HA 0.128 4.684 4.556 -0.000 0.000 0.282 282 H C 0.771 176.106 175.328 0.011 0.000 1.020 282 H CA 1.009 57.056 56.048 -0.001 0.000 1.243 282 H CB -0.048 29.712 29.762 -0.004 0.000 1.377 282 H HN 0.472 nan 8.280 nan 0.000 0.581 283 E N 0.047 119.983 120.200 -0.440 0.000 2.474 283 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 283 E C 1.040 177.588 176.600 -0.087 0.000 1.041 283 E CA 0.225 56.446 56.400 -0.299 0.000 0.874 283 E CB 0.633 30.116 29.700 -0.362 0.000 0.914 283 E HN 0.763 nan 8.360 nan 0.000 0.498 284 G N 1.872 110.649 108.800 -0.038 0.000 2.144 284 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 284 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 284 G C -0.051 174.901 174.900 0.086 0.000 0.988 284 G CA -0.418 44.719 45.100 0.063 0.000 0.659 284 G HN 0.119 nan 8.290 nan 0.000 0.522 285 N N -0.104 118.597 118.700 0.001 0.000 2.518 285 N HA 0.408 5.148 4.740 -0.000 0.000 0.266 285 N C -0.239 175.226 175.510 -0.074 0.000 1.196 285 N CA 0.388 53.428 53.050 -0.018 0.000 0.947 285 N CB 2.342 40.799 38.487 -0.050 0.000 1.098 285 N HN 0.365 nan 8.380 nan 0.000 0.450 286 V N 0.332 120.156 119.914 -0.149 0.000 2.735 286 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 286 V C -1.161 174.769 176.094 -0.272 0.000 1.061 286 V CA -0.540 61.611 62.300 -0.248 0.000 0.913 286 V CB 1.574 33.142 31.823 -0.425 0.000 1.005 286 V HN 0.801 nan 8.190 nan 0.000 0.428 287 A N 5.815 128.518 122.820 -0.196 0.000 2.455 287 A HA 0.877 5.196 4.320 -0.000 0.000 0.300 287 A C -1.541 175.994 177.584 -0.081 0.000 1.040 287 A CA -0.451 51.501 52.037 -0.142 0.000 0.697 287 A CB 1.779 20.730 19.000 -0.080 0.000 1.265 287 A HN 0.913 nan 8.150 nan 0.000 0.407 288 L N 3.130 124.334 121.223 -0.032 0.000 2.678 288 L HA 0.324 4.663 4.340 -0.000 0.000 0.250 288 L C -2.347 174.641 176.870 0.196 0.000 1.455 288 L CA -0.859 54.028 54.840 0.079 0.000 0.823 288 L CB 1.083 43.203 42.059 0.103 0.000 1.107 288 L HN 0.458 nan 8.230 nan 0.000 0.514 289 P HA 0.350 nan 4.420 nan 0.000 0.275 289 P C -0.860 176.606 177.300 0.276 0.000 1.227 289 P CA -0.016 63.153 63.100 0.114 0.000 0.781 289 P CB 0.987 32.715 31.700 0.046 0.000 0.906 290 F N 0.128 120.097 119.950 0.033 0.000 2.641 290 F HA 0.473 5.000 4.527 -0.000 0.000 0.308 290 F C 0.006 175.829 175.800 0.038 0.000 1.105 290 F CA -1.251 56.777 58.000 0.047 0.000 0.964 290 F CB 0.506 39.526 39.000 0.034 0.000 1.294 290 F HN 0.185 nan 8.300 nan 0.000 0.442 291 N N -1.133 117.654 118.700 0.146 0.000 2.203 291 N HA 0.170 4.910 4.740 -0.000 0.000 0.207 291 N C -0.099 175.483 175.510 0.121 0.000 1.130 291 N CA 0.328 53.406 53.050 0.047 0.000 0.861 291 N CB 0.083 38.594 38.487 0.040 0.000 1.005 291 N HN 0.800 nan 8.380 nan 0.000 0.507 292 T N -2.833 111.885 114.554 0.273 0.000 2.884 292 T HA 0.316 4.666 4.350 -0.000 0.000 0.277 292 T C 0.883 175.762 174.700 0.298 0.000 0.976 292 T CA -0.640 61.605 62.100 0.241 0.000 0.956 292 T CB 1.296 70.282 68.868 0.198 0.000 1.113 292 T HN 0.006 nan 8.240 nan 0.000 0.554 293 E N 0.229 120.546 120.200 0.195 0.000 2.110 293 E HA 0.148 4.498 4.350 -0.000 0.000 0.193 293 E C 1.023 177.793 176.600 0.284 0.000 0.988 293 E CA 0.981 57.502 56.400 0.203 0.000 0.804 293 E CB -0.167 29.613 29.700 0.133 0.000 0.745 293 E HN 0.801 nan 8.360 nan 0.000 0.458 294 G N -0.043 108.820 108.800 0.106 0.000 2.684 294 G HA2 0.579 4.539 3.960 -0.000 0.000 0.290 294 G HA3 0.579 4.539 3.960 -0.000 0.000 0.290 294 G C -1.624 172.856 174.900 -0.699 0.000 1.425 294 G CA -0.730 44.224 45.100 -0.244 0.000 0.822 294 G HN 0.007 nan 8.290 nan 0.000 0.482 295 M N 0.900 119.849 119.600 -1.085 0.000 2.265 295 M HA 0.412 4.892 4.480 -0.000 0.000 0.262 295 M C -1.765 174.159 176.300 -0.627 0.000 1.026 295 M CA -0.725 54.054 55.300 -0.869 0.000 0.987 295 M CB 1.386 33.384 32.600 -1.004 0.000 1.937 295 M HN 0.508 nan 8.290 nan 0.000 0.481 296 Y N 5.050 125.172 120.300 -0.296 0.000 2.650 296 Y HA 0.338 4.888 4.550 -0.000 0.000 0.331 296 Y C 0.635 176.440 175.900 -0.157 0.000 1.165 296 Y CA 0.579 58.552 58.100 -0.211 0.000 1.473 296 Y CB 0.249 38.615 38.460 -0.157 0.000 1.224 296 Y HN 0.550 nan 8.280 nan 0.000 0.533 297 R N 1.421 121.939 120.500 0.029 0.000 2.716 297 R HA 0.974 5.313 4.340 -0.000 0.000 0.271 297 R C -2.026 174.320 176.300 0.076 0.000 1.028 297 R CA -1.207 54.919 56.100 0.044 0.000 0.883 297 R CB 1.558 31.877 30.300 0.031 0.000 1.250 297 R HN 0.603 nan 8.270 nan 0.000 0.465 298 A N 1.173 124.060 122.820 0.111 0.000 2.608 298 A HA 0.773 5.093 4.320 -0.000 0.000 0.292 298 A C -2.063 175.638 177.584 0.195 0.000 1.066 298 A CA -0.618 51.469 52.037 0.084 0.000 0.676 298 A CB 1.653 20.648 19.000 -0.008 0.000 1.277 298 A HN 0.850 nan 8.150 nan 0.000 0.413 299 W N 0.097 121.385 121.300 -0.020 0.000 3.146 299 W HA 0.738 5.398 4.660 -0.000 0.000 0.319 299 W C -0.516 175.974 176.519 -0.048 0.000 1.258 299 W CA -0.752 56.562 57.345 -0.052 0.000 1.189 299 W CB 1.083 30.507 29.460 -0.061 0.000 1.412 299 W HN 1.771 nan 8.180 nan 0.000 0.567 300 G N 1.127 109.985 108.800 0.098 0.000 2.733 300 G HA2 0.506 4.466 3.960 -0.000 0.000 0.297 300 G HA3 0.506 4.466 3.960 -0.000 0.000 0.297 300 G C -2.618 172.297 174.900 0.026 0.000 1.452 300 G CA -0.902 44.183 45.100 -0.025 0.000 0.940 300 G HN 0.430 nan 8.290 nan 0.000 0.547 301 Y N 1.172 121.564 120.300 0.152 0.000 2.336 301 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 301 Y C 1.254 177.188 175.900 0.057 0.000 1.211 301 Y CA 0.623 58.796 58.100 0.122 0.000 1.346 301 Y CB 1.411 39.949 38.460 0.130 0.000 1.271 301 Y HN 0.787 nan 8.280 nan 0.000 0.538 302 A N 2.089 125.015 122.820 0.178 0.000 2.567 302 A HA 0.370 4.690 4.320 -0.000 0.000 0.240 302 A C 1.317 178.962 177.584 0.101 0.000 1.053 302 A CA 0.643 52.742 52.037 0.104 0.000 0.755 302 A CB -1.088 17.962 19.000 0.083 0.000 0.978 302 A HN 1.537 nan 8.150 nan 0.000 0.507 303 G N 1.509 110.346 108.800 0.062 0.000 2.143 303 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.248 303 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.248 303 G C -0.199 174.727 174.900 0.044 0.000 0.991 303 G CA 0.721 45.847 45.100 0.045 0.000 0.689 303 G HN 1.219 nan 8.290 nan 0.000 0.522 304 D N -0.748 119.685 120.400 0.054 0.000 2.559 304 D HA 0.676 5.316 4.640 -0.000 0.000 0.250 304 D C 0.594 176.896 176.300 0.002 0.000 1.135 304 D CA 0.437 54.462 54.000 0.041 0.000 0.955 304 D CB 1.162 42.019 40.800 0.095 0.000 1.442 304 D HN 0.380 nan 8.370 nan 0.000 0.471 305 T N -0.206 114.330 114.554 -0.029 0.000 2.869 305 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 305 T C -2.155 172.456 174.700 -0.148 0.000 0.987 305 T CA -1.146 60.911 62.100 -0.071 0.000 1.109 305 T CB 1.116 69.944 68.868 -0.067 0.000 0.932 305 T HN 0.202 nan 8.240 nan 0.000 0.518 306 P HA 0.379 nan 4.420 nan 0.000 0.276 306 P C -0.647 176.402 177.300 -0.419 0.000 1.252 306 P CA -0.461 62.447 63.100 -0.320 0.000 0.802 306 P CB 0.632 32.205 31.700 -0.212 0.000 1.035 307 T N 0.425 114.555 114.554 -0.707 0.000 2.829 307 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 307 T C -0.062 174.411 174.700 -0.378 0.000 0.999 307 T CA -0.357 61.390 62.100 -0.589 0.000 0.983 307 T CB 1.175 69.517 68.868 -0.877 0.000 0.968 307 T HN 0.579 nan 8.240 nan 0.000 0.446 308 T N -0.411 114.048 114.554 -0.157 0.000 2.940 308 T HA 0.932 5.282 4.350 -0.000 0.000 0.288 308 T C -0.106 174.604 174.700 0.017 0.000 1.045 308 T CA -0.940 61.127 62.100 -0.054 0.000 1.018 308 T CB 2.079 70.921 68.868 -0.044 0.000 1.151 308 T HN 0.905 nan 8.240 nan 0.000 0.529 309 G N -0.773 108.045 108.800 0.029 0.000 2.579 309 G HA2 0.578 4.538 3.960 -0.000 0.000 0.292 309 G HA3 0.578 4.538 3.960 -0.000 0.000 0.292 309 G C -0.467 174.385 174.900 -0.079 0.000 1.484 309 G CA -0.791 44.324 45.100 0.025 0.000 0.813 309 G HN 0.756 nan 8.290 nan 0.000 0.515 310 I N -0.906 119.543 120.570 -0.203 0.000 3.878 310 I HA 0.244 4.414 4.170 -0.000 0.000 0.273 310 I C 0.115 175.878 176.117 -0.590 0.000 1.165 310 I CA -0.138 60.834 61.300 -0.546 0.000 1.360 310 I CB 0.265 37.768 38.000 -0.830 0.000 1.539 310 I HN 0.400 nan 8.210 nan 0.000 0.447 311 Y N 1.376 121.673 120.300 -0.005 0.000 2.436 311 Y HA 0.435 4.985 4.550 -0.000 0.000 0.336 311 Y C 0.673 176.749 175.900 0.293 0.000 1.318 311 Y CA -0.989 57.166 58.100 0.092 0.000 1.493 311 Y CB 0.127 38.626 38.460 0.065 0.000 1.547 311 Y HN -0.190 nan 8.280 nan 0.000 0.549 312 R N 1.249 122.034 120.500 0.476 0.000 2.623 312 R HA 0.023 4.363 4.340 -0.000 0.000 0.271 312 R C 0.097 176.517 176.300 0.201 0.000 1.043 312 R CA -0.158 56.117 56.100 0.291 0.000 1.083 312 R CB 0.314 30.678 30.300 0.106 0.000 0.974 312 R HN 0.687 nan 8.270 nan 0.000 0.436 313 E N 0.000 120.280 120.200 0.133 0.000 2.725 313 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 313 E CA 0.000 56.465 56.400 0.109 0.000 0.976 313 E CB 0.000 29.749 29.700 0.081 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440