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 1jn9_1_D 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 0.000 174.682 174.700 -0.029 0.000 1.109 179 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 179 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 180 V N -0.284 119.613 119.914 -0.028 0.000 3.160 180 V HA 1.137 5.258 4.120 0.001 0.000 0.310 180 V C -0.176 175.908 176.094 -0.016 0.000 1.181 180 V CA -0.259 62.028 62.300 -0.021 0.000 1.047 180 V CB 1.796 33.602 31.823 -0.027 0.000 1.068 180 V HN 1.503 nan 8.190 nan 0.000 0.441 181 G N -0.354 108.441 108.800 -0.008 0.000 2.506 181 G HA2 0.948 4.908 3.960 0.001 0.000 0.292 181 G HA3 0.948 4.908 3.960 0.001 0.000 0.292 181 G C -1.167 173.736 174.900 0.006 0.000 1.425 181 G CA -0.133 44.967 45.100 -0.000 0.000 0.788 181 G HN 2.102 nan 8.290 nan 0.000 0.490 182 A N -1.094 121.731 122.820 0.009 0.000 2.589 182 A HA 0.934 5.254 4.320 0.001 0.000 0.296 182 A C -0.757 176.835 177.584 0.013 0.000 1.062 182 A CA -0.036 52.008 52.037 0.012 0.000 0.686 182 A CB 1.536 20.539 19.000 0.006 0.000 1.282 182 A HN 2.284 nan 8.150 nan 0.000 0.404 183 V N -1.920 118.002 119.914 0.014 0.000 3.007 183 V HA 1.055 5.175 4.120 0.001 0.000 0.311 183 V C -0.142 175.955 176.094 0.005 0.000 1.120 183 V CA -0.320 61.986 62.300 0.009 0.000 0.980 183 V CB 1.120 32.950 31.823 0.012 0.000 1.033 183 V HN 2.571 nan 8.190 nan 0.000 0.429 184 A N 2.780 125.601 122.820 0.003 0.000 2.604 184 A HA 0.879 5.200 4.320 0.001 0.000 0.295 184 A C -1.814 175.776 177.584 0.010 0.000 1.067 184 A CA -0.550 51.490 52.037 0.004 0.000 0.683 184 A CB 1.900 20.903 19.000 0.005 0.000 1.281 184 A HN 1.962 nan 8.150 nan 0.000 0.407 185 L N 1.842 123.077 121.223 0.019 0.000 2.349 185 L HA 0.701 5.041 4.340 0.001 0.000 0.278 185 L C -0.568 176.324 176.870 0.037 0.000 0.996 185 L CA -0.286 54.574 54.840 0.033 0.000 0.825 185 L CB 1.433 43.523 42.059 0.052 0.000 1.243 185 L HN 0.866 nan 8.230 nan 0.000 0.412 186 D N 3.233 123.651 120.400 0.029 0.000 2.466 186 D HA 0.174 4.815 4.640 0.001 0.000 0.262 186 D C 0.950 177.270 176.300 0.033 0.000 1.177 186 D CA -0.402 53.615 54.000 0.029 0.000 1.035 186 D CB 0.638 41.450 40.800 0.019 0.000 1.105 186 D HN 0.533 nan 8.370 nan 0.000 0.551 187 L N -0.727 120.514 121.223 0.030 0.000 2.456 187 L HA -0.050 4.291 4.340 0.001 0.000 0.224 187 L C 0.852 177.734 176.870 0.020 0.000 1.148 187 L CA 0.920 55.776 54.840 0.028 0.000 0.825 187 L CB -0.294 41.780 42.059 0.024 0.000 0.937 187 L HN 0.369 nan 8.230 nan 0.000 0.450 188 D N -0.116 120.295 120.400 0.017 0.000 2.339 188 D HA 0.091 4.731 4.640 0.001 0.000 0.217 188 D C 1.571 177.879 176.300 0.014 0.000 1.050 188 D CA 0.887 54.895 54.000 0.013 0.000 0.856 188 D CB 0.673 41.479 40.800 0.011 0.000 0.922 188 D HN 0.322 nan 8.370 nan 0.000 0.518 189 G N 1.198 110.010 108.800 0.019 0.000 2.143 189 G HA2 -0.249 3.711 3.960 0.001 0.000 0.249 189 G HA3 -0.249 3.711 3.960 0.001 0.000 0.249 189 G C 0.176 175.093 174.900 0.027 0.000 0.981 189 G CA -0.377 44.736 45.100 0.022 0.000 0.665 189 G HN 0.199 nan 8.290 nan 0.000 0.528 190 N N 0.021 118.734 118.700 0.021 0.000 2.498 190 N HA 0.637 5.377 4.740 0.001 0.000 0.287 190 N C 0.260 175.778 175.510 0.013 0.000 1.097 190 N CA -0.110 52.949 53.050 0.015 0.000 0.973 190 N CB 1.494 39.984 38.487 0.006 0.000 1.153 190 N HN 0.295 nan 8.380 nan 0.000 0.472 191 L N 1.009 122.235 121.223 0.004 0.000 2.334 191 L HA 0.823 5.164 4.340 0.001 0.000 0.272 191 L C 0.074 176.928 176.870 -0.026 0.000 1.020 191 L CA -0.706 54.132 54.840 -0.004 0.000 0.812 191 L CB 1.627 43.684 42.059 -0.003 0.000 1.264 191 L HN 0.537 nan 8.230 nan 0.000 0.439 192 A N 1.618 124.424 122.820 -0.024 0.000 2.612 192 A HA 0.938 5.259 4.320 0.001 0.000 0.293 192 A C -1.667 175.904 177.584 -0.022 0.000 1.075 192 A CA -0.263 51.755 52.037 -0.033 0.000 0.680 192 A CB 1.867 20.854 19.000 -0.022 0.000 1.279 192 A HN 0.784 nan 8.150 nan 0.000 0.411 193 A N -0.300 122.506 122.820 -0.023 0.000 2.515 193 A HA 1.028 5.349 4.320 0.001 0.000 0.298 193 A C -0.478 177.106 177.584 0.000 0.000 1.059 193 A CA 0.024 52.059 52.037 -0.003 0.000 0.698 193 A CB 1.441 20.447 19.000 0.010 0.000 1.289 193 A HN 2.649 nan 8.150 nan 0.000 0.404 194 A N 0.553 123.378 122.820 0.007 0.000 2.549 194 A HA 0.923 5.243 4.320 0.001 0.000 0.297 194 A C -0.618 176.971 177.584 0.008 0.000 1.061 194 A CA -0.432 51.608 52.037 0.006 0.000 0.690 194 A CB 1.614 20.614 19.000 -0.000 0.000 1.287 194 A HN 1.187 nan 8.150 nan 0.000 0.402 195 T N 0.826 115.383 114.554 0.006 0.000 2.993 195 T HA 0.711 5.062 4.350 0.001 0.000 0.312 195 T C -0.780 173.916 174.700 -0.006 0.000 1.115 195 T CA -0.409 61.691 62.100 0.000 0.000 1.027 195 T CB 1.618 70.489 68.868 0.005 0.000 1.116 195 T HN 1.121 nan 8.240 nan 0.000 0.464 196 S N 1.258 116.950 115.700 -0.014 0.000 2.546 196 S HA 0.859 5.330 4.470 0.001 0.000 0.274 196 S C -1.175 173.412 174.600 -0.022 0.000 1.121 196 S CA -0.419 57.772 58.200 -0.016 0.000 0.887 196 S CB 2.111 65.302 63.200 -0.015 0.000 1.094 196 S HN 0.842 nan 8.310 nan 0.000 0.474 197 T N 1.435 115.976 114.554 -0.022 0.000 2.853 197 T HA 0.593 4.944 4.350 0.001 0.000 0.311 197 T C 0.663 175.350 174.700 -0.021 0.000 1.307 197 T CA 0.145 62.230 62.100 -0.025 0.000 1.019 197 T CB 1.174 70.023 68.868 -0.033 0.000 1.264 197 T HN 0.828 nan 8.240 nan 0.000 0.497 198 G N 0.284 109.072 108.800 -0.021 0.000 3.088 198 G HA2 0.506 4.466 3.960 0.001 0.000 0.217 198 G HA3 0.506 4.466 3.960 0.001 0.000 0.217 198 G C 1.005 175.896 174.900 -0.015 0.000 1.159 198 G CA 0.562 45.652 45.100 -0.017 0.000 0.760 198 G HN 1.526 nan 8.290 nan 0.000 0.550 199 G N 0.269 109.058 108.800 -0.019 0.000 2.498 199 G HA2 -0.230 3.731 3.960 0.001 0.000 0.251 199 G HA3 -0.230 3.731 3.960 0.001 0.000 0.251 199 G C -0.049 174.842 174.900 -0.015 0.000 1.170 199 G CA 0.127 45.217 45.100 -0.017 0.000 0.944 199 G HN 0.429 nan 8.290 nan 0.000 0.567 200 M N 0.399 119.993 119.600 -0.009 0.000 2.535 200 M HA 0.481 4.961 4.480 0.001 0.000 0.314 200 M C 0.066 176.365 176.300 -0.002 0.000 1.153 200 M CA -0.590 54.707 55.300 -0.005 0.000 0.924 200 M CB 2.364 34.962 32.600 -0.002 0.000 1.710 200 M HN 0.507 nan 8.290 nan 0.000 0.451 201 T N 1.993 116.548 114.554 0.001 0.000 2.888 201 T HA 0.066 4.416 4.350 0.001 0.000 0.301 201 T C 0.831 175.532 174.700 0.003 0.000 1.001 201 T CA 0.721 62.822 62.100 0.002 0.000 1.147 201 T CB -0.169 68.701 68.868 0.004 0.000 0.931 201 T HN 0.935 nan 8.240 nan 0.000 0.541 202 N N 0.871 119.573 118.700 0.002 0.000 2.878 202 N HA -0.184 4.557 4.740 0.001 0.000 0.247 202 N C 0.227 175.739 175.510 0.003 0.000 1.021 202 N CA 0.415 53.467 53.050 0.003 0.000 0.873 202 N CB -0.567 37.923 38.487 0.005 0.000 1.128 202 N HN 0.626 nan 8.380 nan 0.000 0.571 203 K N 1.361 121.762 120.400 0.002 0.000 2.561 203 K HA -0.031 4.289 4.320 0.001 0.000 0.280 203 K C 0.163 176.765 176.600 0.003 0.000 0.975 203 K CA -0.143 56.145 56.287 0.002 0.000 1.024 203 K CB 0.323 32.823 32.500 0.000 0.000 0.883 203 K HN 0.183 nan 8.250 nan 0.000 0.496 204 L N 7.306 128.531 121.223 0.004 0.000 2.534 204 L HA 0.112 4.453 4.340 0.001 0.000 0.271 204 L C -2.171 174.700 176.870 0.003 0.000 1.178 204 L CA -1.139 53.704 54.840 0.004 0.000 0.907 204 L CB 0.288 42.350 42.059 0.005 0.000 1.164 204 L HN 0.582 nan 8.230 nan 0.000 0.482 205 P HA 0.205 nan 4.420 nan 0.000 0.265 205 P C 0.623 177.924 177.300 0.002 0.000 1.193 205 P CA 0.861 63.962 63.100 0.001 0.000 0.765 205 P CB 0.717 32.417 31.700 0.001 0.000 0.823 206 G N 1.770 110.571 108.800 0.002 0.000 2.213 206 G HA2 -0.225 3.736 3.960 0.001 0.000 0.236 206 G HA3 -0.225 3.736 3.960 0.001 0.000 0.236 206 G C 0.431 175.333 174.900 0.003 0.000 0.991 206 G CA -0.435 44.666 45.100 0.002 0.000 0.629 206 G HN 0.715 nan 8.290 nan 0.000 0.517 207 R N 0.890 121.392 120.500 0.004 0.000 2.537 207 R HA 0.455 4.795 4.340 0.001 0.000 0.280 207 R C -0.620 175.683 176.300 0.004 0.000 1.058 207 R CA 0.279 56.382 56.100 0.005 0.000 1.057 207 R CB 0.722 31.025 30.300 0.005 0.000 0.973 207 R HN 0.251 nan 8.270 nan 0.000 0.438 208 V N 4.330 124.247 119.914 0.006 0.000 2.448 208 V HA 0.441 4.562 4.120 0.001 0.000 0.295 208 V C 0.928 177.028 176.094 0.009 0.000 1.025 208 V CA -0.554 61.750 62.300 0.006 0.000 0.859 208 V CB 1.603 33.431 31.823 0.008 0.000 0.988 208 V HN 0.980 nan 8.190 nan 0.000 0.431 209 G N 2.264 111.066 108.800 0.004 0.000 2.543 209 G HA2 0.251 4.212 3.960 0.001 0.000 0.267 209 G HA3 0.251 4.212 3.960 0.001 0.000 0.267 209 G C 0.667 175.573 174.900 0.011 0.000 1.406 209 G CA 0.390 45.492 45.100 0.004 0.000 1.048 209 G HN 0.732 nan 8.290 nan 0.000 0.548 210 D N -0.952 119.451 120.400 0.006 0.000 2.277 210 D HA -0.065 4.575 4.640 0.001 0.000 0.208 210 D C 2.079 178.389 176.300 0.017 0.000 0.962 210 D CA 0.989 55.009 54.000 0.033 0.000 0.865 210 D CB -0.169 40.672 40.800 0.068 0.000 0.939 210 D HN 0.201 nan 8.370 nan 0.000 0.510 211 S N 1.561 117.252 115.700 -0.016 0.000 2.365 211 S HA -0.092 4.378 4.470 0.001 0.000 0.225 211 S C -0.715 173.890 174.600 0.009 0.000 1.039 211 S CA 1.607 59.799 58.200 -0.014 0.000 1.033 211 S CB -0.865 62.317 63.200 -0.030 0.000 0.887 211 S HN 0.455 nan 8.310 nan 0.000 0.447 212 P HA 0.251 nan 4.420 nan 0.000 0.262 212 P C -0.477 176.839 177.300 0.028 0.000 1.304 212 P CA 0.273 63.383 63.100 0.017 0.000 0.859 212 P CB -0.042 31.664 31.700 0.010 0.000 1.310 213 L N 0.615 121.860 121.223 0.038 0.000 2.265 213 L HA 0.317 4.657 4.340 0.001 0.000 0.289 213 L C 0.405 177.316 176.870 0.068 0.000 1.033 213 L CA -1.207 53.660 54.840 0.045 0.000 0.814 213 L CB 1.954 44.038 42.059 0.042 0.000 1.203 213 L HN -0.335 nan 8.230 nan 0.000 0.423 214 V N 3.445 123.403 119.914 0.073 0.000 2.617 214 V HA 0.098 4.219 4.120 0.001 0.000 0.304 214 V C 1.369 177.535 176.094 0.120 0.000 1.040 214 V CA 1.624 63.996 62.300 0.120 0.000 1.149 214 V CB 0.488 32.376 31.823 0.109 0.000 0.914 214 V HN 1.154 nan 8.190 nan 0.000 0.487 215 G N 3.387 112.304 108.800 0.195 0.000 2.284 215 G HA2 -0.236 3.724 3.960 0.001 0.000 0.247 215 G HA3 -0.236 3.724 3.960 0.001 0.000 0.247 215 G C 0.791 175.754 174.900 0.105 0.000 1.012 215 G CA 0.681 45.840 45.100 0.099 0.000 0.618 215 G HN 1.276 nan 8.290 nan 0.000 0.521 216 A N -0.166 122.723 122.820 0.117 0.000 1.997 216 A HA 0.654 4.975 4.320 0.001 0.000 0.214 216 A C 2.437 180.131 177.584 0.183 0.000 1.458 216 A CA 1.590 53.709 52.037 0.138 0.000 0.692 216 A CB -0.635 18.433 19.000 0.114 0.000 1.145 216 A HN 1.483 nan 8.150 nan 0.000 0.515 217 G N -2.010 106.870 108.800 0.134 0.000 2.986 217 G HA2 0.334 4.294 3.960 0.001 0.000 0.213 217 G HA3 0.334 4.294 3.960 0.001 0.000 0.213 217 G C 0.086 175.045 174.900 0.099 0.000 1.156 217 G CA 0.855 46.015 45.100 0.099 0.000 0.763 217 G HN 0.781 nan 8.290 nan 0.000 0.547 218 C N -0.489 118.888 119.300 0.129 0.000 2.811 218 C HA 0.781 5.242 4.460 0.001 0.000 0.352 218 C C -2.069 173.055 174.990 0.223 0.000 1.098 218 C CA -1.219 57.878 59.018 0.131 0.000 1.295 218 C CB 0.495 28.282 27.740 0.078 0.000 1.758 218 C HN 0.330 nan 8.230 nan 0.000 0.488 219 Y N 3.756 124.090 120.300 0.056 0.000 2.521 219 Y HA 0.693 5.244 4.550 0.001 0.000 0.328 219 Y C -0.938 174.988 175.900 0.044 0.000 1.151 219 Y CA 0.313 58.453 58.100 0.067 0.000 1.054 219 Y CB 1.642 40.168 38.460 0.111 0.000 1.338 219 Y HN 1.176 nan 8.280 nan 0.000 0.453 220 A N 4.757 127.186 122.820 -0.653 0.000 2.459 220 A HA 0.659 4.980 4.320 0.001 0.000 0.296 220 A C -2.030 175.180 177.584 -0.623 0.000 1.039 220 A CA -0.663 51.109 52.037 -0.443 0.000 0.698 220 A CB 1.496 20.375 19.000 -0.201 0.000 1.261 220 A HN 0.628 nan 8.150 nan 0.000 0.405 221 N N 1.623 120.118 118.700 -0.340 0.000 2.454 221 N HA 0.182 4.923 4.740 0.001 0.000 0.291 221 N C -0.238 175.235 175.510 -0.062 0.000 1.079 221 N CA -0.466 52.476 53.050 -0.180 0.000 0.893 221 N CB 1.553 40.016 38.487 -0.039 0.000 1.512 221 N HN 0.496 nan 8.380 nan 0.000 0.497 222 N N 1.991 120.671 118.700 -0.032 0.000 2.272 222 N HA -0.098 4.643 4.740 0.001 0.000 0.185 222 N C 1.330 176.864 175.510 0.040 0.000 1.014 222 N CA 1.325 54.385 53.050 0.017 0.000 0.870 222 N CB -0.022 38.481 38.487 0.027 0.000 0.975 222 N HN 0.691 nan 8.380 nan 0.000 0.433 223 A N -0.609 122.213 122.820 0.004 0.000 2.168 223 A HA 0.017 4.338 4.320 0.001 0.000 0.215 223 A C 1.893 179.349 177.584 -0.213 0.000 1.152 223 A CA 1.661 53.679 52.037 -0.032 0.000 0.716 223 A CB -0.062 18.932 19.000 -0.011 0.000 0.794 223 A HN 0.441 nan 8.150 nan 0.000 0.465 224 S N -3.766 111.821 115.700 -0.190 0.000 4.736 224 S HA 0.476 4.946 4.470 0.001 0.000 0.170 224 S C 0.005 174.507 174.600 -0.164 0.000 1.074 224 S CA 0.499 58.534 58.200 -0.276 0.000 1.250 224 S CB 0.351 63.435 63.200 -0.194 0.000 1.772 224 S HN 0.962 nan 8.310 nan 0.000 0.633 225 V N 0.467 120.349 119.914 -0.054 0.000 3.264 225 V HA 0.789 4.909 4.120 0.001 0.000 0.294 225 V C -1.921 174.188 176.094 0.025 0.000 1.429 225 V CA -0.191 62.104 62.300 -0.008 0.000 1.053 225 V CB 1.838 33.650 31.823 -0.017 0.000 1.128 225 V HN 1.197 nan 8.190 nan 0.000 0.452 226 A N 2.930 125.764 122.820 0.024 0.000 2.343 226 A HA 0.919 5.239 4.320 0.001 0.000 0.316 226 A C -1.471 176.143 177.584 0.051 0.000 1.104 226 A CA -0.484 51.567 52.037 0.022 0.000 0.768 226 A CB 1.752 20.751 19.000 -0.001 0.000 1.213 226 A HN 1.146 nan 8.150 nan 0.000 0.456 227 V N 1.200 121.166 119.914 0.087 0.000 2.760 227 V HA 0.733 4.854 4.120 0.001 0.000 0.309 227 V C -0.169 175.983 176.094 0.096 0.000 1.077 227 V CA -0.479 61.878 62.300 0.094 0.000 0.910 227 V CB 2.111 34.008 31.823 0.124 0.000 1.008 227 V HN 0.965 nan 8.190 nan 0.000 0.424 228 S N 3.030 118.776 115.700 0.077 0.000 2.594 228 S HA 0.672 5.142 4.470 0.001 0.000 0.296 228 S C -0.610 174.031 174.600 0.068 0.000 1.124 228 S CA -0.339 57.900 58.200 0.065 0.000 1.011 228 S CB 0.981 64.203 63.200 0.037 0.000 1.016 228 S HN 0.833 nan 8.310 nan 0.000 0.485 229 C N 2.246 121.580 119.300 0.057 0.000 2.401 229 C HA 0.976 5.437 4.460 0.001 0.000 0.356 229 C C 0.367 175.270 174.990 -0.144 0.000 1.192 229 C CA -0.543 58.489 59.018 0.024 0.000 2.028 229 C CB 1.270 29.074 27.740 0.107 0.000 2.344 229 C HN 0.886 nan 8.230 nan 0.000 0.525 230 T N -0.082 114.316 114.554 -0.261 0.000 3.172 230 T HA 0.672 5.023 4.350 0.001 0.000 0.320 230 T C -0.420 174.027 174.700 -0.421 0.000 1.085 230 T CA 0.737 62.659 62.100 -0.298 0.000 1.052 230 T CB 0.883 69.676 68.868 -0.126 0.000 1.107 230 T HN 1.710 nan 8.240 nan 0.000 0.458 231 G N 2.185 110.688 108.800 -0.495 0.000 2.404 231 G HA2 0.344 4.305 3.960 0.001 0.000 0.253 231 G HA3 0.344 4.305 3.960 0.001 0.000 0.253 231 G C -0.405 174.365 174.900 -0.218 0.000 1.253 231 G CA 0.029 44.944 45.100 -0.308 0.000 0.917 231 G HN 1.341 nan 8.290 nan 0.000 0.480 232 T N 0.238 114.814 114.554 0.036 0.000 2.840 232 T HA 0.443 4.794 4.350 0.001 0.000 0.276 232 T C 1.779 176.561 174.700 0.136 0.000 0.912 232 T CA 0.892 63.052 62.100 0.100 0.000 1.116 232 T CB 0.656 69.620 68.868 0.161 0.000 0.895 232 T HN 1.625 nan 8.240 nan 0.000 0.570 233 G N 2.973 111.782 108.800 0.014 0.000 2.505 233 G HA2 -0.258 3.702 3.960 0.001 0.000 0.220 233 G HA3 -0.258 3.702 3.960 0.001 0.000 0.220 233 G C 1.316 176.290 174.900 0.124 0.000 1.145 233 G CA 0.664 45.778 45.100 0.023 0.000 0.761 233 G HN 0.645 nan 8.290 nan 0.000 0.571 234 E N -0.126 120.136 120.200 0.102 0.000 2.058 234 E HA -0.085 4.265 4.350 0.001 0.000 0.194 234 E C 2.801 179.473 176.600 0.119 0.000 0.997 234 E CA 0.965 57.419 56.400 0.091 0.000 0.801 234 E CB -0.436 29.302 29.700 0.063 0.000 0.746 234 E HN 0.297 nan 8.360 nan 0.000 0.450 235 V N 0.148 120.158 119.914 0.161 0.000 2.427 235 V HA -0.193 3.928 4.120 0.001 0.000 0.248 235 V C 1.773 177.934 176.094 0.111 0.000 1.051 235 V CA 1.397 63.767 62.300 0.116 0.000 1.048 235 V CB -0.505 31.373 31.823 0.093 0.000 0.666 235 V HN 0.191 nan 8.190 nan 0.000 0.456 236 F N -0.118 119.842 119.950 0.017 0.000 2.216 236 F HA -0.105 4.422 4.527 0.000 0.000 0.300 236 F C 2.121 177.932 175.800 0.017 0.000 1.085 236 F CA 1.367 59.378 58.000 0.019 0.000 1.326 236 F CB -0.565 38.449 39.000 0.023 0.000 1.027 236 F HN 0.085 nan 8.300 nan 0.000 0.497 237 I N -0.474 120.211 120.570 0.192 0.000 2.233 237 I HA -0.255 3.916 4.170 0.001 0.000 0.243 237 I C 2.394 178.548 176.117 0.062 0.000 1.093 237 I CA 1.186 62.550 61.300 0.106 0.000 1.380 237 I CB -0.386 37.661 38.000 0.079 0.000 1.067 237 I HN -0.014 nan 8.210 nan 0.000 0.413 238 R N 0.759 121.290 120.500 0.051 0.000 2.120 238 R HA -0.074 4.266 4.340 0.001 0.000 0.234 238 R C 1.948 178.251 176.300 0.005 0.000 1.123 238 R CA 1.434 57.548 56.100 0.023 0.000 0.975 238 R CB -0.302 30.009 30.300 0.019 0.000 0.866 238 R HN 0.336 nan 8.270 nan 0.000 0.446 239 A N 0.545 123.359 122.820 -0.011 0.000 2.308 239 A HA 0.160 4.481 4.320 0.001 0.000 0.217 239 A C 0.264 177.833 177.584 -0.024 0.000 1.216 239 A CA -0.306 51.708 52.037 -0.039 0.000 0.864 239 A CB 0.363 19.303 19.000 -0.101 0.000 0.902 239 A HN 0.178 nan 8.150 nan 0.000 0.499 240 L N -1.625 119.605 121.223 0.012 0.000 3.879 240 L HA -0.318 4.023 4.340 0.001 0.000 0.481 240 L C 1.815 178.701 176.870 0.028 0.000 1.232 240 L CA 0.762 55.624 54.840 0.037 0.000 0.736 240 L CB -2.887 39.197 42.059 0.040 0.000 1.511 240 L HN 0.562 nan 8.230 nan 0.000 0.830 241 A N 0.582 123.410 122.820 0.013 0.000 1.873 241 A HA -0.134 4.187 4.320 0.001 0.000 0.218 241 A C 2.342 179.937 177.584 0.019 0.000 1.193 241 A CA 2.755 54.768 52.037 -0.039 0.000 0.629 241 A CB -0.222 18.694 19.000 -0.140 0.000 0.826 241 A HN 0.831 nan 8.150 nan 0.000 0.447 242 A N -1.833 121.046 122.820 0.097 0.000 1.865 242 A HA -0.173 4.147 4.320 0.001 0.000 0.217 242 A C 2.211 179.782 177.584 -0.021 0.000 1.191 242 A CA 1.876 53.970 52.037 0.095 0.000 0.623 242 A CB -0.928 18.180 19.000 0.179 0.000 0.826 242 A HN 0.761 nan 8.150 nan 0.000 0.444 243 Y N 0.595 120.755 120.300 -0.234 0.000 2.293 243 Y HA -0.169 4.381 4.550 0.001 0.000 0.291 243 Y C 2.002 177.719 175.900 -0.305 0.000 1.137 243 Y CA 1.773 59.570 58.100 -0.506 0.000 1.202 243 Y CB -0.316 37.839 38.460 -0.509 0.000 0.990 243 Y HN 0.442 nan 8.280 nan 0.000 0.537 244 D N -0.218 120.091 120.400 -0.152 0.000 2.178 244 D HA -0.185 4.456 4.640 0.001 0.000 0.201 244 D C 2.077 178.245 176.300 -0.220 0.000 0.980 244 D CA 1.272 55.176 54.000 -0.160 0.000 0.842 244 D CB -0.143 40.613 40.800 -0.074 0.000 0.948 244 D HN 0.295 nan 8.370 nan 0.000 0.472 245 I N 0.780 121.237 120.570 -0.187 0.000 2.142 245 I HA -0.218 3.953 4.170 0.001 0.000 0.240 245 I C 2.466 178.440 176.117 -0.237 0.000 1.078 245 I CA 1.174 62.379 61.300 -0.159 0.000 1.343 245 I CB -1.457 36.490 38.000 -0.087 0.000 1.046 245 I HN 0.008 nan 8.210 nan 0.000 0.405 246 A N 0.786 123.404 122.820 -0.338 0.000 1.908 246 A HA -0.144 4.177 4.320 0.001 0.000 0.218 246 A C 2.532 179.772 177.584 -0.573 0.000 1.181 246 A CA 2.193 53.980 52.037 -0.418 0.000 0.627 246 A CB -0.732 17.966 19.000 -0.503 0.000 0.818 246 A HN 0.446 nan 8.150 nan 0.000 0.445 247 A N -0.617 121.773 122.820 -0.717 0.000 1.898 247 A HA 0.116 4.437 4.320 0.001 0.000 0.214 247 A C 2.128 179.492 177.584 -0.366 0.000 1.183 247 A CA 1.181 52.803 52.037 -0.692 0.000 0.622 247 A CB -0.515 18.193 19.000 -0.486 0.000 0.824 247 A HN 0.440 nan 8.150 nan 0.000 0.444 248 L N -1.009 120.071 121.223 -0.239 0.000 2.131 248 L HA -0.218 4.122 4.340 0.001 0.000 0.210 248 L C 2.817 179.611 176.870 -0.128 0.000 1.092 248 L CA 1.407 56.170 54.840 -0.129 0.000 0.759 248 L CB -0.388 41.608 42.059 -0.105 0.000 0.903 248 L HN 0.455 nan 8.230 nan 0.000 0.435 249 M N -1.103 118.388 119.600 -0.182 0.000 2.115 249 M HA -0.175 4.306 4.480 0.001 0.000 0.261 249 M C 2.017 178.218 176.300 -0.166 0.000 1.079 249 M CA 1.530 56.737 55.300 -0.155 0.000 1.143 249 M CB -0.483 32.015 32.600 -0.171 0.000 1.332 249 M HN 0.120 nan 8.290 nan 0.000 0.421 250 D N -0.205 120.028 120.400 -0.279 0.000 2.097 250 D HA -0.164 4.477 4.640 0.001 0.000 0.195 250 D C 1.644 177.877 176.300 -0.111 0.000 0.989 250 D CA 1.816 55.645 54.000 -0.285 0.000 0.827 250 D CB 0.117 40.604 40.800 -0.521 0.000 0.966 250 D HN 0.310 nan 8.370 nan 0.000 0.456 251 Y N -0.563 119.697 120.300 -0.068 0.000 2.441 251 Y HA 0.334 4.885 4.550 0.001 0.000 0.288 251 Y C 2.480 178.357 175.900 -0.038 0.000 1.118 251 Y CA 0.628 58.703 58.100 -0.042 0.000 1.215 251 Y CB -0.694 37.745 38.460 -0.035 0.000 1.118 251 Y HN 0.010 nan 8.280 nan 0.000 0.547 252 G N -1.007 107.846 108.800 0.088 0.000 2.683 252 G HA2 0.277 4.238 3.960 0.001 0.000 0.213 252 G HA3 0.277 4.238 3.960 0.001 0.000 0.213 252 G C 1.559 176.466 174.900 0.012 0.000 1.142 252 G CA 0.478 45.602 45.100 0.039 0.000 0.793 252 G HN 0.564 nan 8.290 nan 0.000 0.534 253 G N -0.284 108.515 108.800 -0.003 0.000 2.148 253 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 253 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 253 G C 0.470 175.358 174.900 -0.020 0.000 0.981 253 G CA 0.320 45.415 45.100 -0.008 0.000 0.670 253 G HN 0.456 nan 8.290 nan 0.000 0.528 254 L N 1.332 122.535 121.223 -0.033 0.000 2.452 254 L HA 0.440 4.781 4.340 0.001 0.000 0.267 254 L C 1.591 178.438 176.870 -0.038 0.000 1.188 254 L CA 0.276 55.095 54.840 -0.035 0.000 0.821 254 L CB 0.719 42.752 42.059 -0.043 0.000 1.102 254 L HN 0.490 nan 8.230 nan 0.000 0.470 255 S N 1.233 116.916 115.700 -0.029 0.000 2.624 255 S HA 0.096 4.566 4.470 0.001 0.000 0.263 255 S C 0.862 175.441 174.600 -0.035 0.000 1.287 255 S CA -0.673 57.512 58.200 -0.024 0.000 0.990 255 S CB 1.106 64.296 63.200 -0.015 0.000 0.950 255 S HN 0.563 nan 8.310 nan 0.000 0.561 256 L N 1.763 122.967 121.223 -0.030 0.000 2.013 256 L HA -0.021 4.319 4.340 0.001 0.000 0.212 256 L C 2.628 179.474 176.870 -0.040 0.000 1.073 256 L CA 2.618 57.436 54.840 -0.038 0.000 0.753 256 L CB -1.614 40.429 42.059 -0.027 0.000 0.890 256 L HN 0.940 nan 8.230 nan 0.000 0.432 257 A N -0.989 121.809 122.820 -0.036 0.000 1.933 257 A HA -0.230 4.090 4.320 0.001 0.000 0.218 257 A C 2.171 179.731 177.584 -0.040 0.000 1.175 257 A CA 1.860 53.874 52.037 -0.040 0.000 0.628 257 A CB -0.643 18.335 19.000 -0.036 0.000 0.814 257 A HN 0.647 nan 8.150 nan 0.000 0.444 258 E N -0.390 119.788 120.200 -0.037 0.000 2.106 258 E HA -0.041 4.310 4.350 0.001 0.000 0.192 258 E C 2.293 178.867 176.600 -0.044 0.000 0.984 258 E CA 0.854 57.232 56.400 -0.037 0.000 0.806 258 E CB -0.243 29.438 29.700 -0.032 0.000 0.750 258 E HN 0.624 nan 8.360 nan 0.000 0.458 259 A N 0.597 123.387 122.820 -0.050 0.000 1.898 259 A HA -0.162 4.159 4.320 0.001 0.000 0.216 259 A C 2.378 179.928 177.584 -0.057 0.000 1.181 259 A CA 0.959 52.960 52.037 -0.061 0.000 0.620 259 A CB -0.789 18.165 19.000 -0.076 0.000 0.819 259 A HN 0.351 nan 8.150 nan 0.000 0.442 260 C N -0.933 118.338 119.300 -0.049 0.000 2.413 260 C HA -0.079 4.382 4.460 0.001 0.000 0.276 260 C C 2.726 177.690 174.990 -0.044 0.000 1.248 260 C CA 1.505 60.499 59.018 -0.040 0.000 1.742 260 C CB -0.946 26.774 27.740 -0.033 0.000 2.017 260 C HN 0.796 nan 8.230 nan 0.000 0.481 261 E N 0.823 120.995 120.200 -0.047 0.000 2.047 261 E HA -0.147 4.204 4.350 0.001 0.000 0.191 261 E C 2.479 179.048 176.600 -0.051 0.000 0.987 261 E CA 1.198 57.568 56.400 -0.049 0.000 0.799 261 E CB -0.274 29.398 29.700 -0.046 0.000 0.752 261 E HN 0.292 nan 8.360 nan 0.000 0.449 262 R N 0.116 120.586 120.500 -0.050 0.000 2.115 262 R HA -0.150 4.190 4.340 0.001 0.000 0.239 262 R C 2.311 178.572 176.300 -0.065 0.000 1.133 262 R CA 1.783 57.852 56.100 -0.053 0.000 0.935 262 R CB -0.941 29.328 30.300 -0.052 0.000 0.853 262 R HN 0.243 nan 8.270 nan 0.000 0.433 263 V N 0.046 119.915 119.914 -0.075 0.000 2.283 263 V HA -0.168 3.952 4.120 0.001 0.000 0.243 263 V C 2.466 178.490 176.094 -0.117 0.000 1.039 263 V CA 1.535 63.774 62.300 -0.102 0.000 1.016 263 V CB -0.352 31.407 31.823 -0.107 0.000 0.650 263 V HN 0.086 nan 8.190 nan 0.000 0.449 264 V N -0.626 119.238 119.914 -0.082 0.000 2.488 264 V HA -0.116 4.005 4.120 0.001 0.000 0.246 264 V C 2.138 178.201 176.094 -0.052 0.000 1.046 264 V CA 1.423 63.686 62.300 -0.062 0.000 1.053 264 V CB -0.394 31.425 31.823 -0.007 0.000 0.679 264 V HN 0.415 nan 8.190 nan 0.000 0.458 265 M N -0.974 118.593 119.600 -0.054 0.000 2.492 265 M HA 0.196 4.677 4.480 0.001 0.000 0.255 265 M C 1.552 177.824 176.300 -0.047 0.000 1.139 265 M CA 0.796 56.066 55.300 -0.050 0.000 1.096 265 M CB -0.268 32.299 32.600 -0.056 0.000 1.360 265 M HN 0.436 nan 8.290 nan 0.000 0.480 266 E N 0.362 120.531 120.200 -0.052 0.000 2.476 266 E HA 0.086 4.436 4.350 0.001 0.000 0.193 266 E C 1.777 178.345 176.600 -0.053 0.000 0.966 266 E CA 0.020 56.393 56.400 -0.046 0.000 1.114 266 E CB 0.491 30.166 29.700 -0.042 0.000 1.151 266 E HN 0.267 nan 8.360 nan 0.000 0.487 267 K N 1.249 121.609 120.400 -0.066 0.000 2.026 267 K HA -0.069 4.251 4.320 0.001 0.000 0.208 267 K C 2.265 178.810 176.600 -0.092 0.000 1.048 267 K CA 1.110 57.353 56.287 -0.074 0.000 0.929 267 K CB -0.148 32.302 32.500 -0.083 0.000 0.713 267 K HN 0.030 nan 8.250 nan 0.000 0.439 268 L N 0.603 121.748 121.223 -0.130 0.000 1.994 268 L HA -0.144 4.197 4.340 0.001 0.000 0.208 268 L C -0.768 176.056 176.870 -0.077 0.000 1.071 268 L CA 1.391 56.135 54.840 -0.159 0.000 0.745 268 L CB -1.351 40.547 42.059 -0.269 0.000 0.892 268 L HN 0.106 nan 8.230 nan 0.000 0.431 269 P HA -0.166 nan 4.420 nan 0.000 0.216 269 P C 1.399 178.688 177.300 -0.018 0.000 1.150 269 P CA 1.708 64.796 63.100 -0.020 0.000 0.837 269 P CB -0.041 31.648 31.700 -0.018 0.000 0.786 270 A N -0.666 122.137 122.820 -0.028 0.000 2.019 270 A HA -0.117 4.204 4.320 0.001 0.000 0.219 270 A C 1.913 179.487 177.584 -0.017 0.000 1.164 270 A CA 1.282 53.306 52.037 -0.021 0.000 0.644 270 A CB -1.480 17.505 19.000 -0.026 0.000 0.805 270 A HN 0.183 nan 8.150 nan 0.000 0.449 271 L N -1.375 119.835 121.223 -0.022 0.000 2.611 271 L HA 0.282 4.623 4.340 0.001 0.000 0.229 271 L C 1.462 178.332 176.870 0.001 0.000 1.137 271 L CA 0.421 55.253 54.840 -0.013 0.000 0.901 271 L CB -0.104 41.941 42.059 -0.023 0.000 1.098 271 L HN 0.526 nan 8.230 nan 0.000 0.456 272 G N 0.137 108.940 108.800 0.005 0.000 2.132 272 G HA2 -0.209 3.752 3.960 0.001 0.000 0.234 272 G HA3 -0.209 3.752 3.960 0.001 0.000 0.234 272 G C 0.422 175.344 174.900 0.038 0.000 0.989 272 G CA -0.160 44.951 45.100 0.020 0.000 0.676 272 G HN 0.513 nan 8.290 nan 0.000 0.522 273 G N -0.543 108.278 108.800 0.034 0.000 2.367 273 G HA2 0.647 4.608 3.960 0.001 0.000 0.314 273 G HA3 0.647 4.608 3.960 0.001 0.000 0.314 273 G C -0.234 174.729 174.900 0.104 0.000 1.130 273 G CA 0.476 45.624 45.100 0.080 0.000 0.864 273 G HN 0.730 nan 8.290 nan 0.000 0.486 274 S N -0.650 115.157 115.700 0.177 0.000 2.542 274 S HA 0.944 5.415 4.470 0.001 0.000 0.293 274 S C 0.394 175.166 174.600 0.286 0.000 1.089 274 S CA 0.230 58.538 58.200 0.180 0.000 0.961 274 S CB 1.924 65.198 63.200 0.122 0.000 1.062 274 S HN 1.653 nan 8.310 nan 0.000 0.483 275 G N 0.595 109.564 108.800 0.282 0.000 2.356 275 G HA2 0.513 4.473 3.960 0.001 0.000 0.266 275 G HA3 0.513 4.473 3.960 0.001 0.000 0.266 275 G C -0.602 174.507 174.900 0.349 0.000 1.312 275 G CA -0.009 45.269 45.100 0.296 0.000 0.922 275 G HN 1.201 nan 8.290 nan 0.000 0.480 276 G N -1.582 107.427 108.800 0.349 0.000 2.548 276 G HA2 0.922 4.883 3.960 0.001 0.000 0.301 276 G HA3 0.922 4.883 3.960 0.001 0.000 0.301 276 G C -1.508 173.554 174.900 0.270 0.000 1.349 276 G CA 0.557 45.849 45.100 0.320 0.000 0.792 276 G HN 2.114 nan 8.290 nan 0.000 0.481 277 L N -2.001 119.348 121.223 0.210 0.000 2.838 277 L HA 0.874 5.215 4.340 0.001 0.000 0.266 277 L C -0.867 176.067 176.870 0.107 0.000 1.040 277 L CA -1.209 53.724 54.840 0.156 0.000 0.906 277 L CB 1.585 43.762 42.059 0.197 0.000 1.501 277 L HN 0.943 nan 8.230 nan 0.000 0.407 278 I N -1.166 119.449 120.570 0.075 0.000 2.569 278 I HA 1.054 5.225 4.170 0.001 0.000 0.296 278 I C -0.536 175.600 176.117 0.031 0.000 1.028 278 I CA -0.909 60.417 61.300 0.044 0.000 1.082 278 I CB 1.948 39.971 38.000 0.039 0.000 1.264 278 I HN 1.010 nan 8.210 nan 0.000 0.429 279 A N 6.260 129.081 122.820 0.002 0.000 2.520 279 A HA 0.852 5.172 4.320 0.001 0.000 0.298 279 A C -1.217 176.351 177.584 -0.026 0.000 1.051 279 A CA -0.504 51.532 52.037 -0.000 0.000 0.690 279 A CB 1.593 20.594 19.000 0.001 0.000 1.281 279 A HN 0.737 nan 8.150 nan 0.000 0.402 280 I N 2.503 123.067 120.570 -0.010 0.000 2.466 280 I HA 0.347 4.517 4.170 0.001 0.000 0.289 280 I C -0.769 175.358 176.117 0.018 0.000 1.026 280 I CA -0.688 60.608 61.300 -0.007 0.000 1.078 280 I CB 2.231 40.227 38.000 -0.007 0.000 1.249 280 I HN 0.894 nan 8.210 nan 0.000 0.429 281 D N 3.866 124.289 120.400 0.038 0.000 2.478 281 D HA 0.087 4.728 4.640 0.001 0.000 0.263 281 D C 1.059 177.458 176.300 0.165 0.000 1.153 281 D CA -0.190 53.851 54.000 0.068 0.000 1.038 281 D CB 0.395 41.230 40.800 0.060 0.000 1.120 281 D HN 0.616 nan 8.370 nan 0.000 0.564 282 H N -1.182 117.890 119.070 0.002 0.000 2.545 282 H HA 0.047 4.604 4.556 0.001 0.000 0.282 282 H C 0.183 175.521 175.328 0.017 0.000 1.020 282 H CA 1.021 57.074 56.048 0.008 0.000 1.243 282 H CB -0.414 29.350 29.762 0.003 0.000 1.377 282 H HN 0.607 nan 8.280 nan 0.000 0.581 283 E N 0.119 120.397 120.200 0.130 0.000 2.465 283 E HA 0.225 4.576 4.350 0.001 0.000 0.195 283 E C 0.771 177.404 176.600 0.054 0.000 1.028 283 E CA 0.131 56.514 56.400 -0.027 0.000 0.899 283 E CB 0.419 30.105 29.700 -0.024 0.000 1.032 283 E HN 0.680 nan 8.360 nan 0.000 0.468 284 G N 2.046 110.909 108.800 0.104 0.000 2.179 284 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 284 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 284 G C -0.030 174.992 174.900 0.203 0.000 0.977 284 G CA 0.073 45.275 45.100 0.170 0.000 0.641 284 G HN 0.322 nan 8.290 nan 0.000 0.533 285 N N -0.508 118.262 118.700 0.118 0.000 2.492 285 N HA 0.442 5.183 4.740 0.001 0.000 0.260 285 N C -0.179 175.334 175.510 0.006 0.000 1.215 285 N CA 0.579 53.673 53.050 0.075 0.000 0.923 285 N CB 2.093 40.602 38.487 0.037 0.000 1.092 285 N HN 0.380 nan 8.380 nan 0.000 0.448 286 V N 0.708 120.572 119.914 -0.084 0.000 2.735 286 V HA 0.873 4.994 4.120 0.001 0.000 0.310 286 V C -1.286 174.654 176.094 -0.257 0.000 1.061 286 V CA -0.418 61.763 62.300 -0.199 0.000 0.913 286 V CB 1.458 33.080 31.823 -0.335 0.000 1.005 286 V HN 0.772 nan 8.190 nan 0.000 0.428 287 A N 5.533 128.238 122.820 -0.193 0.000 2.515 287 A HA 0.897 5.218 4.320 0.001 0.000 0.298 287 A C -1.571 175.954 177.584 -0.099 0.000 1.059 287 A CA -0.484 51.457 52.037 -0.160 0.000 0.698 287 A CB 1.895 20.841 19.000 -0.091 0.000 1.289 287 A HN 0.969 nan 8.150 nan 0.000 0.404 288 L N 2.723 123.914 121.223 -0.054 0.000 2.625 288 L HA 0.322 4.663 4.340 0.001 0.000 0.255 288 L C -2.333 174.647 176.870 0.183 0.000 1.493 288 L CA -0.754 54.123 54.840 0.062 0.000 0.796 288 L CB 1.239 43.347 42.059 0.081 0.000 1.064 288 L HN 0.495 nan 8.230 nan 0.000 0.516 289 P HA 0.424 nan 4.420 nan 0.000 0.274 289 P C -0.901 176.562 177.300 0.272 0.000 1.231 289 P CA -0.125 63.034 63.100 0.099 0.000 0.790 289 P CB 1.225 32.938 31.700 0.022 0.000 0.951 290 F N -0.525 119.441 119.950 0.028 0.000 2.688 290 F HA 0.431 4.958 4.527 0.000 0.000 0.308 290 F C -0.124 175.696 175.800 0.034 0.000 1.117 290 F CA -1.187 56.839 58.000 0.043 0.000 0.976 290 F CB 0.277 39.296 39.000 0.032 0.000 1.291 290 F HN 0.189 nan 8.300 nan 0.000 0.439 291 N N -1.084 117.696 118.700 0.133 0.000 2.203 291 N HA 0.178 4.918 4.740 0.001 0.000 0.207 291 N C -0.038 175.536 175.510 0.106 0.000 1.130 291 N CA 0.301 53.369 53.050 0.029 0.000 0.861 291 N CB 0.112 38.616 38.487 0.029 0.000 1.005 291 N HN 0.777 nan 8.380 nan 0.000 0.507 292 T N -2.600 112.113 114.554 0.265 0.000 2.852 292 T HA 0.289 4.639 4.350 0.001 0.000 0.281 292 T C 0.885 175.760 174.700 0.291 0.000 0.993 292 T CA -0.633 61.608 62.100 0.235 0.000 0.933 292 T CB 1.168 70.159 68.868 0.205 0.000 1.187 292 T HN -0.005 nan 8.240 nan 0.000 0.559 293 E N 0.115 120.433 120.200 0.197 0.000 2.150 293 E HA 0.177 4.527 4.350 0.001 0.000 0.193 293 E C 1.001 177.780 176.600 0.299 0.000 0.985 293 E CA 0.761 57.286 56.400 0.207 0.000 0.814 293 E CB -0.103 29.678 29.700 0.135 0.000 0.752 293 E HN 0.792 nan 8.360 nan 0.000 0.466 294 G N 0.081 108.963 108.800 0.136 0.000 2.649 294 G HA2 0.568 4.529 3.960 0.001 0.000 0.290 294 G HA3 0.568 4.529 3.960 0.001 0.000 0.290 294 G C -1.656 172.839 174.900 -0.674 0.000 1.426 294 G CA -0.714 44.260 45.100 -0.209 0.000 0.794 294 G HN 0.010 nan 8.290 nan 0.000 0.483 295 M N 0.566 119.557 119.600 -1.015 0.000 2.298 295 M HA 0.410 4.891 4.480 0.001 0.000 0.255 295 M C -1.853 174.085 176.300 -0.604 0.000 1.021 295 M CA -0.718 54.087 55.300 -0.826 0.000 0.968 295 M CB 1.379 33.403 32.600 -0.961 0.000 2.037 295 M HN 0.520 nan 8.290 nan 0.000 0.478 296 Y N 5.069 125.198 120.300 -0.285 0.000 2.569 296 Y HA 0.384 4.935 4.550 0.002 0.000 0.332 296 Y C 0.661 176.469 175.900 -0.153 0.000 1.120 296 Y CA 0.488 58.465 58.100 -0.205 0.000 1.416 296 Y CB 0.238 38.606 38.460 -0.153 0.000 1.210 296 Y HN 0.556 nan 8.280 nan 0.000 0.528 297 R N 1.384 121.899 120.500 0.025 0.000 2.733 297 R HA 0.982 5.322 4.340 0.001 0.000 0.272 297 R C -1.995 174.350 176.300 0.074 0.000 1.029 297 R CA -1.251 54.876 56.100 0.044 0.000 0.888 297 R CB 1.600 31.921 30.300 0.035 0.000 1.251 297 R HN 0.603 nan 8.270 nan 0.000 0.464 298 A N 0.921 123.810 122.820 0.115 0.000 2.608 298 A HA 0.746 5.067 4.320 0.001 0.000 0.292 298 A C -2.093 175.608 177.584 0.196 0.000 1.066 298 A CA -0.577 51.509 52.037 0.082 0.000 0.676 298 A CB 1.601 20.594 19.000 -0.012 0.000 1.277 298 A HN 0.860 nan 8.150 nan 0.000 0.413 299 W N 0.158 121.435 121.300 -0.038 0.000 3.153 299 W HA 0.728 5.388 4.660 0.000 0.000 0.316 299 W C -0.520 175.949 176.519 -0.084 0.000 1.255 299 W CA -0.720 56.579 57.345 -0.077 0.000 1.192 299 W CB 1.034 30.439 29.460 -0.091 0.000 1.400 299 W HN 1.817 nan 8.180 nan 0.000 0.568 300 G N 1.149 109.980 108.800 0.050 0.000 2.733 300 G HA2 0.507 4.468 3.960 0.001 0.000 0.297 300 G HA3 0.507 4.468 3.960 0.001 0.000 0.297 300 G C -2.703 172.175 174.900 -0.036 0.000 1.452 300 G CA -0.870 44.181 45.100 -0.080 0.000 0.940 300 G HN 0.418 nan 8.290 nan 0.000 0.547 301 Y N 1.165 121.554 120.300 0.148 0.000 2.301 301 Y HA 0.508 5.059 4.550 0.001 0.000 0.325 301 Y C 1.199 177.136 175.900 0.061 0.000 1.203 301 Y CA 0.485 58.660 58.100 0.125 0.000 1.255 301 Y CB 1.615 40.155 38.460 0.133 0.000 1.232 301 Y HN 0.803 nan 8.280 nan 0.000 0.501 302 A N 2.121 125.068 122.820 0.211 0.000 2.561 302 A HA 0.367 4.688 4.320 0.001 0.000 0.251 302 A C 1.297 178.949 177.584 0.112 0.000 1.062 302 A CA 0.822 52.932 52.037 0.123 0.000 0.761 302 A CB -1.249 17.814 19.000 0.104 0.000 0.986 302 A HN 1.543 nan 8.150 nan 0.000 0.510 303 G N 1.745 110.587 108.800 0.071 0.000 2.132 303 G HA2 -0.162 3.798 3.960 0.001 0.000 0.234 303 G HA3 -0.162 3.798 3.960 0.001 0.000 0.234 303 G C -0.171 174.760 174.900 0.051 0.000 0.989 303 G CA 0.373 45.503 45.100 0.051 0.000 0.676 303 G HN 0.930 nan 8.290 nan 0.000 0.522 304 D N -0.750 119.689 120.400 0.066 0.000 2.531 304 D HA 0.621 5.261 4.640 0.001 0.000 0.244 304 D C 0.244 176.551 176.300 0.011 0.000 1.090 304 D CA 0.025 54.059 54.000 0.057 0.000 0.989 304 D CB 1.454 42.331 40.800 0.129 0.000 1.433 304 D HN -0.028 nan 8.370 nan 0.000 0.492 305 T N 2.345 116.889 114.554 -0.018 0.000 2.907 305 T HA 0.378 4.729 4.350 0.001 0.000 0.298 305 T C -1.917 172.695 174.700 -0.148 0.000 1.017 305 T CA -0.771 61.290 62.100 -0.066 0.000 1.118 305 T CB 1.112 69.943 68.868 -0.062 0.000 0.948 305 T HN 0.244 nan 8.240 nan 0.000 0.531 306 P HA 0.410 nan 4.420 nan 0.000 0.278 306 P C -0.835 176.220 177.300 -0.408 0.000 1.266 306 P CA -0.525 62.389 63.100 -0.311 0.000 0.807 306 P CB 0.759 32.337 31.700 -0.204 0.000 1.094 307 T N 0.282 114.436 114.554 -0.666 0.000 2.861 307 T HA 0.549 4.900 4.350 0.001 0.000 0.287 307 T C -0.177 174.290 174.700 -0.389 0.000 1.003 307 T CA -0.355 61.392 62.100 -0.588 0.000 0.977 307 T CB 1.262 69.565 68.868 -0.942 0.000 0.996 307 T HN 0.602 nan 8.240 nan 0.000 0.448 308 T N -0.252 114.198 114.554 -0.173 0.000 2.940 308 T HA 0.924 5.274 4.350 0.001 0.000 0.288 308 T C -0.084 174.615 174.700 -0.001 0.000 1.045 308 T CA -0.890 61.167 62.100 -0.070 0.000 1.018 308 T CB 2.033 70.869 68.868 -0.054 0.000 1.151 308 T HN 0.878 nan 8.240 nan 0.000 0.529 309 G N -0.507 108.301 108.800 0.013 0.000 2.667 309 G HA2 0.591 4.551 3.960 0.001 0.000 0.294 309 G HA3 0.591 4.551 3.960 0.001 0.000 0.294 309 G C -0.409 174.434 174.900 -0.095 0.000 1.467 309 G CA -0.807 44.297 45.100 0.006 0.000 0.852 309 G HN 0.756 nan 8.290 nan 0.000 0.521 310 I N -0.715 119.723 120.570 -0.220 0.000 3.878 310 I HA 0.243 4.413 4.170 0.001 0.000 0.273 310 I C 0.142 175.909 176.117 -0.583 0.000 1.165 310 I CA -0.128 60.851 61.300 -0.535 0.000 1.360 310 I CB 0.248 37.800 38.000 -0.747 0.000 1.539 310 I HN 0.395 nan 8.210 nan 0.000 0.447 311 Y N 1.472 121.758 120.300 -0.022 0.000 2.453 311 Y HA 0.442 4.993 4.550 0.002 0.000 0.344 311 Y C 0.639 176.672 175.900 0.221 0.000 1.323 311 Y CA -0.984 57.152 58.100 0.060 0.000 1.526 311 Y CB 0.137 38.627 38.460 0.051 0.000 1.603 311 Y HN -0.193 nan 8.280 nan 0.000 0.563 312 R N 1.127 121.892 120.500 0.441 0.000 2.539 312 R HA 0.157 4.498 4.340 0.001 0.000 0.275 312 R C -0.148 176.283 176.300 0.218 0.000 1.077 312 R CA -0.527 55.771 56.100 0.330 0.000 1.097 312 R CB 0.507 30.898 30.300 0.152 0.000 1.018 312 R HN 0.681 nan 8.270 nan 0.000 0.483 313 E N 0.000 120.301 120.200 0.168 0.000 2.725 313 E HA 0.000 4.351 4.350 0.001 0.000 0.291 313 E CA 0.000 56.475 56.400 0.125 0.000 0.976 313 E CB 0.000 29.766 29.700 0.110 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440