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 2qch_1_B DATA FIRST_RESID 224 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE GGDNLGQQYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRL 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 224 E HA 0.000 nan 4.350 nan 0.000 0.291 224 E C 0.000 176.597 176.600 -0.006 0.000 1.382 224 E CA 0.000 56.401 56.400 0.001 0.000 0.976 224 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 225 L N 2.480 123.713 121.223 0.017 0.000 2.330 225 L HA 0.665 5.012 4.340 0.012 0.000 0.271 225 L C 0.402 177.287 176.870 0.024 0.000 1.013 225 L CA -1.017 53.837 54.840 0.023 0.000 0.816 225 L CB 1.908 43.996 42.059 0.049 0.000 1.287 225 L HN 0.729 nan 8.230 nan 0.000 0.435 226 S N 0.369 116.083 115.700 0.024 0.000 2.589 226 S HA 0.150 4.627 4.470 0.012 0.000 0.265 226 S C 1.106 175.790 174.600 0.141 0.000 1.342 226 S CA -0.232 58.000 58.200 0.053 0.000 1.005 226 S CB 0.197 63.450 63.200 0.088 0.000 0.909 226 S HN 0.481 nan 8.310 nan 0.000 0.555 227 F N 1.068 121.149 119.950 0.219 0.000 2.120 227 F HA -0.069 4.465 4.527 0.011 0.000 0.300 227 F C 2.795 178.657 175.800 0.103 0.000 1.095 227 F CA 0.962 59.018 58.000 0.094 0.000 1.249 227 F CB -0.939 38.079 39.000 0.030 0.000 0.995 227 F HN 0.818 nan 8.300 nan 0.000 0.480 228 G N -0.354 108.633 108.800 0.312 0.000 2.418 228 G HA2 -0.203 3.763 3.960 0.012 0.000 0.217 228 G HA3 -0.203 3.763 3.960 0.012 0.000 0.217 228 G C 1.804 176.788 174.900 0.139 0.000 1.158 228 G CA 0.787 46.008 45.100 0.202 0.000 0.771 228 G HN 0.444 nan 8.290 nan 0.000 0.545 229 A N 0.854 123.749 122.820 0.125 0.000 1.902 229 A HA -0.009 4.318 4.320 0.012 0.000 0.217 229 A C 2.439 180.074 177.584 0.086 0.000 1.181 229 A CA 1.652 53.742 52.037 0.087 0.000 0.623 229 A CB -0.387 18.655 19.000 0.069 0.000 0.818 229 A HN 0.355 nan 8.150 nan 0.000 0.443 230 R N -0.488 120.083 120.500 0.117 0.000 2.120 230 R HA -0.038 4.309 4.340 0.012 0.000 0.234 230 R C 2.315 178.661 176.300 0.077 0.000 1.123 230 R CA 1.029 57.191 56.100 0.104 0.000 0.975 230 R CB -0.451 29.942 30.300 0.155 0.000 0.866 230 R HN 0.503 nan 8.270 nan 0.000 0.446 231 A N 1.175 124.049 122.820 0.091 0.000 2.076 231 A HA -0.177 4.150 4.320 0.012 0.000 0.220 231 A C 1.408 179.015 177.584 0.037 0.000 1.160 231 A CA 1.347 53.419 52.037 0.059 0.000 0.653 231 A CB -0.160 18.882 19.000 0.069 0.000 0.801 231 A HN 0.354 nan 8.150 nan 0.000 0.455 232 E N -0.727 119.496 120.200 0.039 0.000 2.481 232 E HA 0.241 4.598 4.350 0.012 0.000 0.198 232 E C -0.447 176.161 176.600 0.014 0.000 1.027 232 E CA -0.484 55.931 56.400 0.024 0.000 0.900 232 E CB 0.120 29.837 29.700 0.029 0.000 0.993 232 E HN 0.539 nan 8.360 nan 0.000 0.482 233 L N 2.096 123.326 121.223 0.012 0.000 2.514 233 L HA -0.031 4.316 4.340 0.012 0.000 0.280 233 L C -1.318 175.544 176.870 -0.013 0.000 1.223 233 L CA -1.016 53.825 54.840 0.000 0.000 0.864 233 L CB 0.065 42.120 42.059 -0.006 0.000 1.118 233 L HN -0.134 nan 8.230 nan 0.000 0.494 234 P HA -0.212 nan 4.420 nan 0.000 0.216 234 P C 0.907 178.187 177.300 -0.033 0.000 1.167 234 P CA 1.733 64.821 63.100 -0.019 0.000 0.914 234 P CB 0.100 31.792 31.700 -0.014 0.000 0.793 235 R N -1.561 118.914 120.500 -0.043 0.000 2.320 235 R HA 0.152 4.499 4.340 0.012 0.000 0.211 235 R C 0.618 176.865 176.300 -0.088 0.000 0.931 235 R CA -0.518 55.544 56.100 -0.062 0.000 1.071 235 R CB -0.654 29.605 30.300 -0.067 0.000 1.025 235 R HN 0.214 nan 8.270 nan 0.000 0.495 236 I N 1.630 122.156 120.570 -0.072 0.000 2.775 236 I HA -0.150 4.026 4.170 0.012 0.000 0.290 236 I C 0.659 176.757 176.117 -0.032 0.000 1.203 236 I CA 0.278 61.540 61.300 -0.064 0.000 1.433 236 I CB 0.132 38.112 38.000 -0.033 0.000 1.354 236 I HN 0.111 nan 8.210 nan 0.000 0.579 237 H N 9.057 128.062 119.070 -0.109 0.000 2.582 237 H HA 0.231 4.794 4.556 0.012 0.000 0.345 237 H C -1.977 173.322 175.328 -0.049 0.000 1.104 237 H CA -1.869 54.138 56.048 -0.069 0.000 1.390 237 H CB 1.415 31.127 29.762 -0.084 0.000 1.461 237 H HN 0.433 nan 8.280 nan 0.000 0.551 238 P HA -0.171 nan 4.420 nan 0.000 0.217 238 P C 1.649 179.039 177.300 0.150 0.000 1.148 238 P CA 0.788 63.910 63.100 0.038 0.000 0.828 238 P CB 0.383 32.052 31.700 -0.053 0.000 0.783 239 V N 0.055 120.177 119.914 0.346 0.000 2.307 239 V HA -0.214 3.912 4.120 0.012 0.000 0.245 239 V C 2.468 178.583 176.094 0.035 0.000 1.045 239 V CA 2.163 64.546 62.300 0.138 0.000 1.024 239 V CB -1.645 30.207 31.823 0.049 0.000 0.651 239 V HN 0.094 nan 8.190 nan 0.000 0.449 240 A N -0.863 121.968 122.820 0.018 0.000 1.933 240 A HA -0.241 4.086 4.320 0.012 0.000 0.218 240 A C 2.548 180.126 177.584 -0.009 0.000 1.175 240 A CA 2.285 54.300 52.037 -0.038 0.000 0.628 240 A CB -0.732 18.231 19.000 -0.062 0.000 0.814 240 A HN 0.474 nan 8.150 nan 0.000 0.444 241 S N -0.730 114.983 115.700 0.022 0.000 2.368 241 S HA -0.170 4.307 4.470 0.012 0.000 0.224 241 S C 2.125 176.736 174.600 0.018 0.000 1.029 241 S CA 1.745 59.957 58.200 0.020 0.000 0.988 241 S CB -0.307 62.904 63.200 0.018 0.000 0.838 241 S HN 0.606 nan 8.310 nan 0.000 0.462 242 K N 0.148 120.560 120.400 0.019 0.000 2.063 242 K HA -0.137 4.189 4.320 0.012 0.000 0.208 242 K C 2.145 178.749 176.600 0.006 0.000 1.048 242 K CA 1.559 57.854 56.287 0.015 0.000 0.928 242 K CB -0.341 32.171 32.500 0.019 0.000 0.713 242 K HN 0.368 nan 8.250 nan 0.000 0.442 243 L N 1.513 122.730 121.223 -0.010 0.000 2.005 243 L HA -0.126 4.220 4.340 0.012 0.000 0.207 243 L C 2.021 178.856 176.870 -0.058 0.000 1.072 243 L CA 1.495 56.314 54.840 -0.034 0.000 0.744 243 L CB -0.474 41.547 42.059 -0.065 0.000 0.895 243 L HN 0.201 nan 8.230 nan 0.000 0.433 244 L N -0.735 120.456 121.223 -0.053 0.000 2.079 244 L HA -0.225 4.122 4.340 0.012 0.000 0.210 244 L C 2.796 179.695 176.870 0.047 0.000 1.081 244 L CA 1.355 56.174 54.840 -0.035 0.000 0.752 244 L CB -0.481 41.599 42.059 0.033 0.000 0.896 244 L HN 0.274 nan 8.230 nan 0.000 0.433 245 R N -0.042 120.486 120.500 0.046 0.000 2.075 245 R HA -0.144 4.203 4.340 0.012 0.000 0.232 245 R C 2.276 178.609 176.300 0.055 0.000 1.126 245 R CA 1.538 57.677 56.100 0.065 0.000 0.963 245 R CB -0.476 29.852 30.300 0.046 0.000 0.858 245 R HN 0.322 nan 8.270 nan 0.000 0.435 246 L N -1.501 119.739 121.223 0.028 0.000 2.156 246 L HA 0.021 4.368 4.340 0.012 0.000 0.208 246 L C 2.108 178.983 176.870 0.008 0.000 1.095 246 L CA 1.465 56.317 54.840 0.021 0.000 0.770 246 L CB -0.546 41.527 42.059 0.023 0.000 0.914 246 L HN 0.004 nan 8.230 nan 0.000 0.439 247 M N -0.213 119.383 119.600 -0.006 0.000 2.065 247 M HA -0.251 4.236 4.480 0.012 0.000 0.259 247 M C 2.546 178.902 176.300 0.094 0.000 1.069 247 M CA 2.344 57.634 55.300 -0.016 0.000 1.110 247 M CB -0.463 32.015 32.600 -0.203 0.000 1.328 247 M HN 0.413 nan 8.290 nan 0.000 0.405 248 Q N 0.605 120.548 119.800 0.239 0.000 2.084 248 Q HA -0.201 4.146 4.340 0.012 0.000 0.202 248 Q C 1.922 177.990 176.000 0.113 0.000 0.978 248 Q CA 1.866 57.870 55.803 0.334 0.000 0.844 248 Q CB -0.112 28.829 28.738 0.338 0.000 0.898 248 Q HN 0.347 nan 8.270 nan 0.000 0.426 249 K N -0.132 120.304 120.400 0.059 0.000 2.057 249 K HA -0.166 4.161 4.320 0.012 0.000 0.207 249 K C 1.345 177.914 176.600 -0.053 0.000 1.049 249 K CA 1.537 57.833 56.287 0.015 0.000 0.931 249 K CB 0.074 32.586 32.500 0.021 0.000 0.714 249 K HN 0.056 nan 8.250 nan 0.000 0.440 250 K N 0.191 120.529 120.400 -0.102 0.000 2.367 250 K HA 0.055 4.381 4.320 0.012 0.000 0.194 250 K C -0.587 175.808 176.600 -0.342 0.000 1.027 250 K CA 0.239 56.434 56.287 -0.152 0.000 1.075 250 K CB 0.621 33.071 32.500 -0.083 0.000 0.845 250 K HN 0.176 nan 8.250 nan 0.000 0.529 251 E N 0.795 120.616 120.200 -0.632 0.000 2.389 251 E HA -0.190 4.167 4.350 0.012 0.000 0.243 251 E C -0.632 175.303 176.600 -1.109 0.000 1.154 251 E CA 0.561 56.044 56.400 -1.528 0.000 0.723 251 E CB -1.767 27.232 29.700 -1.168 0.000 1.261 251 E HN 0.116 nan 8.360 nan 0.000 0.390 252 T N 1.020 115.258 114.554 -0.526 0.000 2.949 252 T HA 0.308 4.665 4.350 0.012 0.000 0.300 252 T C -0.086 174.682 174.700 0.114 0.000 0.988 252 T CA -0.704 61.350 62.100 -0.076 0.000 0.993 252 T CB 0.550 69.377 68.868 -0.069 0.000 0.984 252 T HN 0.266 nan 8.240 nan 0.000 0.442 253 N N 4.903 123.787 118.700 0.306 0.000 2.376 253 N HA 0.178 4.925 4.740 0.012 0.000 0.249 253 N C -0.304 175.270 175.510 0.107 0.000 1.140 253 N CA -0.488 52.645 53.050 0.139 0.000 0.870 253 N CB 0.070 38.656 38.487 0.166 0.000 1.124 253 N HN 0.412 nan 8.380 nan 0.000 0.505 254 L N 0.271 121.547 121.223 0.088 0.000 2.282 254 L HA 0.478 4.825 4.340 0.012 0.000 0.288 254 L C -0.813 176.064 176.870 0.011 0.000 1.033 254 L CA -0.905 53.971 54.840 0.060 0.000 0.807 254 L CB 1.311 43.413 42.059 0.071 0.000 1.209 254 L HN 0.240 nan 8.230 nan 0.000 0.423 255 C N 6.791 126.096 119.300 0.007 0.000 2.264 255 C HA 0.553 5.020 4.460 0.012 0.000 0.324 255 C C -0.062 174.898 174.990 -0.051 0.000 1.267 255 C CA -1.035 57.980 59.018 -0.004 0.000 1.618 255 C CB -0.173 27.602 27.740 0.059 0.000 2.278 255 C HN 0.886 nan 8.230 nan 0.000 0.499 256 L N 5.804 126.967 121.223 -0.101 0.000 2.416 256 L HA 0.353 4.699 4.340 0.012 0.000 0.272 256 L C 0.536 177.339 176.870 -0.112 0.000 1.161 256 L CA 1.014 55.779 54.840 -0.126 0.000 0.845 256 L CB 1.254 43.211 42.059 -0.171 0.000 1.119 256 L HN 0.771 nan 8.230 nan 0.000 0.464 257 S N 4.435 120.073 115.700 -0.104 0.000 2.423 257 S HA 0.688 5.165 4.470 0.012 0.000 0.317 257 S C -0.070 174.487 174.600 -0.071 0.000 1.065 257 S CA -0.454 57.690 58.200 -0.093 0.000 1.111 257 S CB 0.099 63.261 63.200 -0.063 0.000 0.968 257 S HN 0.878 nan 8.310 nan 0.000 0.474 258 A N 4.497 127.274 122.820 -0.072 0.000 2.774 258 A HA 0.299 4.626 4.320 0.012 0.000 0.326 258 A C 0.191 177.770 177.584 -0.009 0.000 1.478 258 A CA -0.535 51.472 52.037 -0.050 0.000 1.099 258 A CB -0.038 18.924 19.000 -0.063 0.000 1.148 258 A HN 0.804 nan 8.150 nan 0.000 0.519 259 D N 3.381 123.785 120.400 0.006 0.000 2.639 259 D HA 0.308 4.955 4.640 0.012 0.000 0.233 259 D C -0.178 176.124 176.300 0.002 0.000 1.161 259 D CA 0.198 54.215 54.000 0.028 0.000 1.003 259 D CB 0.450 41.260 40.800 0.018 0.000 1.034 259 D HN 0.368 nan 8.370 nan 0.000 0.514 260 V N -0.380 119.537 119.914 0.006 0.000 3.019 260 V HA 0.521 4.648 4.120 0.012 0.000 0.317 260 V C 0.971 177.071 176.094 0.010 0.000 1.094 260 V CA -0.646 61.655 62.300 0.002 0.000 1.000 260 V CB 1.647 33.469 31.823 -0.003 0.000 1.060 260 V HN 0.165 nan 8.190 nan 0.000 0.443 261 S N 1.810 117.516 115.700 0.010 0.000 2.492 261 S HA 0.409 4.886 4.470 0.012 0.000 0.218 261 S C 0.400 175.017 174.600 0.029 0.000 1.016 261 S CA -0.018 58.193 58.200 0.019 0.000 0.916 261 S CB -0.242 62.965 63.200 0.013 0.000 0.791 261 S HN 0.583 nan 8.310 nan 0.000 0.513 262 L N 1.414 122.649 121.223 0.020 0.000 2.322 262 L HA 0.563 4.910 4.340 0.012 0.000 0.281 262 L C 1.357 178.235 176.870 0.014 0.000 1.014 262 L CA -0.674 54.177 54.840 0.019 0.000 0.815 262 L CB 1.543 43.608 42.059 0.010 0.000 1.247 262 L HN 0.171 nan 8.230 nan 0.000 0.421 263 A N 2.905 125.733 122.820 0.014 0.000 1.903 263 A HA -0.267 4.059 4.320 0.012 0.000 0.219 263 A C 2.231 179.807 177.584 -0.013 0.000 1.191 263 A CA 2.091 54.125 52.037 -0.006 0.000 0.638 263 A CB -0.364 18.620 19.000 -0.027 0.000 0.823 263 A HN 0.843 nan 8.150 nan 0.000 0.451 264 R N -0.053 120.441 120.500 -0.009 0.000 2.073 264 R HA -0.115 4.232 4.340 0.012 0.000 0.234 264 R C 1.954 178.251 176.300 -0.006 0.000 1.134 264 R CA 2.103 58.198 56.100 -0.009 0.000 0.952 264 R CB -0.863 29.433 30.300 -0.006 0.000 0.850 264 R HN 0.683 nan 8.270 nan 0.000 0.433 265 E N -0.424 119.774 120.200 -0.004 0.000 2.108 265 E HA -0.257 4.100 4.350 0.012 0.000 0.203 265 E C 1.800 178.394 176.600 -0.010 0.000 1.022 265 E CA 1.902 58.298 56.400 -0.007 0.000 0.823 265 E CB -0.330 29.367 29.700 -0.005 0.000 0.744 265 E HN 0.208 nan 8.360 nan 0.000 0.456 266 L N 0.353 121.570 121.223 -0.009 0.000 2.056 266 L HA -0.138 4.209 4.340 0.012 0.000 0.207 266 L C 1.949 178.816 176.870 -0.004 0.000 1.078 266 L CA 1.575 56.408 54.840 -0.012 0.000 0.749 266 L CB -0.196 41.856 42.059 -0.011 0.000 0.901 266 L HN 0.158 nan 8.230 nan 0.000 0.433 267 L N -1.335 119.888 121.223 0.001 0.000 2.156 267 L HA -0.145 4.202 4.340 0.012 0.000 0.208 267 L C 2.576 179.461 176.870 0.025 0.000 1.095 267 L CA 0.877 55.729 54.840 0.019 0.000 0.770 267 L CB -0.558 41.505 42.059 0.007 0.000 0.914 267 L HN 0.368 nan 8.230 nan 0.000 0.439 268 Q N 0.087 119.892 119.800 0.008 0.000 2.020 268 Q HA -0.202 4.145 4.340 0.012 0.000 0.202 268 Q C 2.403 178.397 176.000 -0.011 0.000 0.982 268 Q CA 1.422 57.227 55.803 0.004 0.000 0.838 268 Q CB -0.140 28.596 28.738 -0.003 0.000 0.899 268 Q HN 0.482 nan 8.270 nan 0.000 0.423 269 L N 0.078 121.286 121.223 -0.025 0.000 1.994 269 L HA -0.208 4.139 4.340 0.012 0.000 0.208 269 L C 2.529 179.349 176.870 -0.084 0.000 1.071 269 L CA 0.983 55.791 54.840 -0.053 0.000 0.745 269 L CB -0.619 41.406 42.059 -0.056 0.000 0.892 269 L HN 0.252 nan 8.230 nan 0.000 0.431 270 A N -0.019 122.762 122.820 -0.064 0.000 1.884 270 A HA -0.358 3.969 4.320 0.012 0.000 0.219 270 A C 1.942 179.506 177.584 -0.033 0.000 1.197 270 A CA 2.492 54.484 52.037 -0.075 0.000 0.637 270 A CB -0.879 18.177 19.000 0.093 0.000 0.827 270 A HN 0.501 nan 8.150 nan 0.000 0.450 271 D N -0.618 119.807 120.400 0.041 0.000 2.084 271 D HA -0.034 4.613 4.640 0.012 0.000 0.194 271 D C 2.081 178.286 176.300 -0.158 0.000 0.990 271 D CA 1.940 55.969 54.000 0.050 0.000 0.826 271 D CB -0.314 40.565 40.800 0.132 0.000 0.971 271 D HN 0.345 nan 8.370 nan 0.000 0.453 272 A N -0.502 122.262 122.820 -0.093 0.000 1.930 272 A HA -0.050 4.277 4.320 0.012 0.000 0.217 272 A C 1.931 179.425 177.584 -0.149 0.000 1.175 272 A CA 0.991 52.970 52.037 -0.097 0.000 0.627 272 A CB -0.393 18.575 19.000 -0.053 0.000 0.815 272 A HN 0.332 nan 8.150 nan 0.000 0.443 273 L N -0.681 120.437 121.223 -0.175 0.000 2.585 273 L HA 0.220 4.566 4.340 0.012 0.000 0.226 273 L C 2.403 179.127 176.870 -0.243 0.000 1.113 273 L CA 0.791 55.525 54.840 -0.178 0.000 0.876 273 L CB -0.821 41.143 42.059 -0.158 0.000 1.072 273 L HN 0.347 nan 8.230 nan 0.000 0.468 274 G N 1.213 109.807 108.800 -0.343 0.000 2.513 274 G HA2 -0.248 3.719 3.960 0.012 0.000 0.219 274 G HA3 -0.248 3.719 3.960 0.012 0.000 0.219 274 G C -0.594 174.264 174.900 -0.070 0.000 1.160 274 G CA 0.814 45.760 45.100 -0.257 0.000 0.767 274 G HN 0.302 nan 8.290 nan 0.000 0.571 275 P HA 0.012 nan 4.420 nan 0.000 0.221 275 P C 1.734 179.025 177.300 -0.015 0.000 1.145 275 P CA 1.289 64.391 63.100 0.005 0.000 0.795 275 P CB 0.107 31.805 31.700 -0.003 0.000 0.775 276 S N -1.066 114.602 115.700 -0.054 0.000 2.535 276 S HA 0.171 4.648 4.470 0.012 0.000 0.214 276 S C 0.989 175.564 174.600 -0.041 0.000 0.980 276 S CA -0.195 57.979 58.200 -0.045 0.000 0.907 276 S CB -0.416 62.759 63.200 -0.041 0.000 0.790 276 S HN 0.165 nan 8.310 nan 0.000 0.510 277 I N -1.691 118.846 120.570 -0.056 0.000 2.846 277 I HA 0.476 4.653 4.170 0.012 0.000 0.307 277 I C 1.009 177.134 176.117 0.013 0.000 1.053 277 I CA -1.259 60.005 61.300 -0.059 0.000 1.050 277 I CB 1.541 39.435 38.000 -0.176 0.000 1.239 277 I HN 0.089 nan 8.210 nan 0.000 0.439 278 C N 2.090 121.403 119.300 0.022 0.000 2.735 278 C HA 0.537 5.004 4.460 0.012 0.000 0.271 278 C C 0.441 175.513 174.990 0.138 0.000 1.281 278 C CA -0.276 58.782 59.018 0.067 0.000 1.719 278 C CB -0.428 27.310 27.740 -0.003 0.000 2.024 278 C HN 0.861 nan 8.230 nan 0.000 0.566 279 M N 0.762 120.414 119.600 0.087 0.000 2.414 279 M HA 0.575 5.062 4.480 0.012 0.000 0.287 279 M C -2.472 173.829 176.300 0.002 0.000 1.181 279 M CA -0.565 54.815 55.300 0.133 0.000 0.933 279 M CB 2.002 34.673 32.600 0.117 0.000 1.732 279 M HN 0.157 nan 8.290 nan 0.000 0.486 280 L N 4.295 125.551 121.223 0.056 0.000 2.325 280 L HA 0.581 4.928 4.340 0.012 0.000 0.281 280 L C -1.162 175.727 176.870 0.031 0.000 1.004 280 L CA -0.061 54.736 54.840 -0.072 0.000 0.823 280 L CB 1.488 43.442 42.059 -0.176 0.000 1.236 280 L HN 0.713 nan 8.230 nan 0.000 0.415 281 K N 3.361 123.715 120.400 -0.076 0.000 2.234 281 K HA 0.533 4.860 4.320 0.012 0.000 0.277 281 K C -0.596 175.848 176.600 -0.261 0.000 1.038 281 K CA -0.328 55.806 56.287 -0.256 0.000 0.888 281 K CB 0.748 32.996 32.500 -0.421 0.000 1.091 281 K HN 0.790 nan 8.250 nan 0.000 0.467 282 T N 0.562 114.956 114.554 -0.266 0.000 2.925 282 T HA 0.327 4.684 4.350 0.012 0.000 0.285 282 T C -0.342 174.132 174.700 -0.377 0.000 1.021 282 T CA -0.813 61.178 62.100 -0.181 0.000 1.042 282 T CB 1.140 70.013 68.868 0.009 0.000 1.037 282 T HN 0.530 nan 8.240 nan 0.000 0.481 283 H N 2.306 121.303 119.070 -0.123 0.000 2.645 283 H HA 0.348 4.911 4.556 0.011 0.000 0.257 283 H C 0.562 175.792 175.328 -0.164 0.000 1.269 283 H CA -0.432 55.523 56.048 -0.155 0.000 1.409 283 H CB 1.524 31.205 29.762 -0.136 0.000 1.434 283 H HN 0.498 nan 8.280 nan 0.000 0.505 284 V N 2.223 122.038 119.914 -0.164 0.000 2.809 284 V HA -0.173 3.954 4.120 0.012 0.000 0.256 284 V C 1.786 177.612 176.094 -0.448 0.000 1.080 284 V CA 1.979 64.102 62.300 -0.295 0.000 1.102 284 V CB -0.002 31.598 31.823 -0.373 0.000 0.705 284 V HN 0.714 nan 8.190 nan 0.000 0.475 285 D N -0.700 119.434 120.400 -0.442 0.000 2.363 285 D HA -0.089 4.558 4.640 0.012 0.000 0.226 285 D C 1.473 177.784 176.300 0.018 0.000 1.020 285 D CA 0.659 54.589 54.000 -0.116 0.000 0.892 285 D CB -0.073 40.706 40.800 -0.034 0.000 0.900 285 D HN 0.523 nan 8.370 nan 0.000 0.531 286 I N -0.167 120.404 120.570 0.002 0.000 4.057 286 I HA 0.088 4.265 4.170 0.012 0.000 0.334 286 I C 0.750 176.895 176.117 0.046 0.000 1.308 286 I CA -0.219 61.088 61.300 0.012 0.000 1.125 286 I CB 0.517 38.502 38.000 -0.024 0.000 1.034 286 I HN -0.158 nan 8.210 nan 0.000 0.401 287 L N 2.403 123.674 121.223 0.080 0.000 2.369 287 L HA 0.113 4.460 4.340 0.012 0.000 0.279 287 L C 1.032 177.990 176.870 0.147 0.000 1.108 287 L CA -0.131 54.780 54.840 0.120 0.000 0.852 287 L CB 0.403 42.575 42.059 0.188 0.000 1.169 287 L HN 0.191 nan 8.230 nan 0.000 0.452 288 N N 1.850 120.610 118.700 0.100 0.000 2.381 288 N HA -0.106 4.641 4.740 0.012 0.000 0.182 288 N C 0.283 175.857 175.510 0.107 0.000 1.025 288 N CA 0.765 53.870 53.050 0.092 0.000 0.888 288 N CB -0.014 38.507 38.487 0.056 0.000 0.965 288 N HN 0.626 nan 8.380 nan 0.000 0.438 289 D N -0.989 119.478 120.400 0.112 0.000 2.891 289 D HA 0.035 4.682 4.640 0.012 0.000 0.332 289 D C -0.342 176.024 176.300 0.111 0.000 1.369 289 D CA -0.758 53.297 54.000 0.091 0.000 0.827 289 D CB -1.169 39.654 40.800 0.039 0.000 1.141 289 D HN -0.005 nan 8.370 nan 0.000 0.464 290 F N 2.632 122.624 119.950 0.070 0.000 2.572 290 F HA 0.346 4.881 4.527 0.012 0.000 0.370 290 F C 0.373 176.213 175.800 0.067 0.000 1.103 290 F CA 0.425 58.480 58.000 0.092 0.000 1.286 290 F CB 0.693 39.842 39.000 0.249 0.000 1.105 290 F HN 0.123 nan 8.300 nan 0.000 0.583 291 T N 3.448 117.466 114.554 -0.894 0.000 2.841 291 T HA 0.363 4.720 4.350 0.012 0.000 0.296 291 T C 0.447 174.444 174.700 -1.172 0.000 1.166 291 T CA -0.961 60.658 62.100 -0.802 0.000 1.007 291 T CB 1.217 69.893 68.868 -0.319 0.000 1.253 291 T HN 0.650 nan 8.240 nan 0.000 0.511 292 L N 0.329 121.208 121.223 -0.574 0.000 2.376 292 L HA 0.082 4.429 4.340 0.012 0.000 0.219 292 L C 2.215 178.929 176.870 -0.260 0.000 1.133 292 L CA 1.305 55.954 54.840 -0.319 0.000 0.816 292 L CB -0.381 41.686 42.059 0.013 0.000 0.933 292 L HN 0.870 nan 8.230 nan 0.000 0.449 293 D N -0.547 119.708 120.400 -0.241 0.000 2.183 293 D HA -0.149 4.498 4.640 0.012 0.000 0.203 293 D C 2.099 178.278 176.300 -0.202 0.000 0.969 293 D CA 0.719 54.618 54.000 -0.169 0.000 0.842 293 D CB 0.314 41.040 40.800 -0.123 0.000 0.957 293 D HN 0.020 nan 8.370 nan 0.000 0.484 294 V N 0.529 120.264 119.914 -0.298 0.000 2.407 294 V HA -0.209 3.918 4.120 0.012 0.000 0.248 294 V C 2.152 178.075 176.094 -0.285 0.000 1.055 294 V CA 1.176 63.312 62.300 -0.274 0.000 1.049 294 V CB -0.366 31.264 31.823 -0.322 0.000 0.662 294 V HN 0.386 nan 8.190 nan 0.000 0.455 295 M N -0.639 118.718 119.600 -0.405 0.000 2.447 295 M HA -0.002 4.485 4.480 0.012 0.000 0.264 295 M C 2.030 178.200 176.300 -0.217 0.000 1.095 295 M CA 1.121 56.150 55.300 -0.452 0.000 1.125 295 M CB -1.134 30.905 32.600 -0.934 0.000 1.389 295 M HN 0.291 nan 8.290 nan 0.000 0.459 296 K N 1.086 121.396 120.400 -0.149 0.000 2.032 296 K HA -0.233 4.094 4.320 0.012 0.000 0.209 296 K C 1.876 178.443 176.600 -0.055 0.000 1.048 296 K CA 1.951 58.201 56.287 -0.062 0.000 0.927 296 K CB 0.034 32.502 32.500 -0.053 0.000 0.712 296 K HN 0.206 nan 8.250 nan 0.000 0.441 297 E N 0.845 121.001 120.200 -0.074 0.000 2.274 297 E HA -0.148 4.209 4.350 0.012 0.000 0.194 297 E C 1.819 178.402 176.600 -0.028 0.000 0.996 297 E CA 0.573 56.944 56.400 -0.048 0.000 0.840 297 E CB -0.191 29.478 29.700 -0.051 0.000 0.772 297 E HN 0.265 nan 8.360 nan 0.000 0.491 298 L N 0.178 121.373 121.223 -0.046 0.000 2.072 298 L HA 0.074 4.421 4.340 0.012 0.000 0.205 298 L C 2.066 178.948 176.870 0.020 0.000 1.079 298 L CA 1.477 56.321 54.840 0.006 0.000 0.752 298 L CB -0.333 41.704 42.059 -0.036 0.000 0.906 298 L HN 0.253 nan 8.230 nan 0.000 0.436 299 I N -1.117 119.454 120.570 0.001 0.000 2.315 299 I HA -0.284 3.893 4.170 0.012 0.000 0.248 299 I C 2.182 178.268 176.117 -0.053 0.000 1.117 299 I CA 1.407 62.706 61.300 -0.002 0.000 1.404 299 I CB -0.665 37.361 38.000 0.044 0.000 1.071 299 I HN 0.255 nan 8.210 nan 0.000 0.419 300 T N 1.602 116.133 114.554 -0.039 0.000 2.597 300 T HA -0.230 4.127 4.350 0.012 0.000 0.267 300 T C 1.895 176.546 174.700 -0.082 0.000 1.053 300 T CA 1.632 63.700 62.100 -0.053 0.000 1.165 300 T CB -0.482 68.366 68.868 -0.034 0.000 0.863 300 T HN 0.271 nan 8.240 nan 0.000 0.427 301 L N 0.516 121.717 121.223 -0.037 0.000 2.141 301 L HA -0.034 4.312 4.340 0.012 0.000 0.209 301 L C 3.032 179.794 176.870 -0.180 0.000 1.094 301 L CA 0.947 55.800 54.840 0.022 0.000 0.763 301 L CB -0.718 41.477 42.059 0.228 0.000 0.908 301 L HN 0.262 nan 8.230 nan 0.000 0.437 302 A N 0.576 123.132 122.820 -0.441 0.000 1.858 302 A HA -0.219 4.108 4.320 0.012 0.000 0.216 302 A C 2.336 179.575 177.584 -0.575 0.000 1.190 302 A CA 1.690 53.103 52.037 -1.039 0.000 0.617 302 A CB -0.346 18.294 19.000 -0.599 0.000 0.827 302 A HN 0.291 nan 8.150 nan 0.000 0.443 303 K N -0.925 119.299 120.400 -0.294 0.000 2.103 303 K HA -0.175 4.152 4.320 0.012 0.000 0.207 303 K C 2.174 178.666 176.600 -0.179 0.000 1.048 303 K CA 1.381 57.557 56.287 -0.184 0.000 0.930 303 K CB -0.557 31.874 32.500 -0.116 0.000 0.716 303 K HN 0.627 nan 8.250 nan 0.000 0.444 304 C N 0.704 119.874 119.300 -0.217 0.000 2.476 304 C HA -0.064 4.403 4.460 0.012 0.000 0.278 304 C C 2.307 177.124 174.990 -0.288 0.000 1.274 304 C CA 0.615 59.471 59.018 -0.270 0.000 1.713 304 C CB -0.751 26.766 27.740 -0.371 0.000 2.039 304 C HN 0.439 nan 8.230 nan 0.000 0.484 305 H N 0.028 119.066 119.070 -0.053 0.000 2.553 305 H HA 0.202 4.764 4.556 0.011 0.000 0.265 305 H C 0.183 175.541 175.328 0.050 0.000 0.964 305 H CA 0.738 56.820 56.048 0.056 0.000 1.156 305 H CB -0.231 29.677 29.762 0.243 0.000 1.411 305 H HN 0.645 nan 8.280 nan 0.000 0.558 306 E N 0.251 120.446 120.200 -0.007 0.000 2.484 306 E HA -0.181 4.176 4.350 0.012 0.000 0.181 306 E C -1.126 175.531 176.600 0.095 0.000 1.458 306 E CA 0.274 56.664 56.400 -0.017 0.000 0.667 306 E CB -1.775 27.940 29.700 0.025 0.000 1.125 306 E HN 0.354 nan 8.360 nan 0.000 0.384 307 F N -1.506 118.480 119.950 0.060 0.000 2.613 307 F HA 0.704 5.238 4.527 0.011 0.000 0.314 307 F C -0.492 175.341 175.800 0.055 0.000 1.075 307 F CA -1.557 56.471 58.000 0.046 0.000 0.945 307 F CB 1.006 40.034 39.000 0.046 0.000 1.310 307 F HN -0.083 nan 8.300 nan 0.000 0.467 308 L N 2.578 123.973 121.223 0.287 0.000 2.399 308 L HA 0.483 4.830 4.340 0.012 0.000 0.266 308 L C -0.285 176.792 176.870 0.345 0.000 1.114 308 L CA -0.853 54.111 54.840 0.208 0.000 0.804 308 L CB 1.535 43.667 42.059 0.122 0.000 1.146 308 L HN 0.608 nan 8.230 nan 0.000 0.451 309 I N 2.334 123.079 120.570 0.292 0.000 2.331 309 I HA 0.190 4.367 4.170 0.012 0.000 0.292 309 I C -0.736 175.590 176.117 0.348 0.000 0.998 309 I CA -0.181 61.332 61.300 0.355 0.000 1.267 309 I CB 1.321 39.555 38.000 0.391 0.000 1.386 309 I HN 0.316 nan 8.210 nan 0.000 0.476 310 F N 7.132 127.157 119.950 0.125 0.000 2.430 310 F HA 0.416 4.949 4.527 0.011 0.000 0.362 310 F C -0.125 175.682 175.800 0.011 0.000 1.103 310 F CA -1.579 56.442 58.000 0.035 0.000 1.045 310 F CB 0.859 39.852 39.000 -0.013 0.000 1.276 310 F HN 0.398 nan 8.300 nan 0.000 0.444 311 E N 3.756 124.076 120.200 0.199 0.000 2.180 311 E HA 0.107 4.464 4.350 0.012 0.000 0.283 311 E C -0.750 175.688 176.600 -0.270 0.000 1.061 311 E CA 0.081 56.441 56.400 -0.068 0.000 0.861 311 E CB 0.457 30.155 29.700 -0.004 0.000 1.056 311 E HN 0.468 nan 8.360 nan 0.000 0.407 312 D N 4.801 124.810 120.400 -0.653 0.000 2.608 312 D HA 0.068 4.715 4.640 0.012 0.000 0.224 312 D C 0.393 176.472 176.300 -0.367 0.000 1.123 312 D CA 0.037 53.648 54.000 -0.649 0.000 1.030 312 D CB 0.041 40.278 40.800 -0.939 0.000 1.093 312 D HN 0.379 nan 8.370 nan 0.000 0.497 313 R N 1.297 121.597 120.500 -0.333 0.000 2.140 313 R HA 0.046 4.393 4.340 0.012 0.000 0.213 313 R C 0.334 176.379 176.300 -0.426 0.000 1.059 313 R CA 0.232 56.041 56.100 -0.485 0.000 1.000 313 R CB 0.107 29.818 30.300 -0.982 0.000 0.910 313 R HN 0.323 nan 8.270 nan 0.000 0.455 314 K N 0.728 120.951 120.400 -0.295 0.000 3.419 314 K HA -0.172 4.155 4.320 0.012 0.000 0.272 314 K C -0.876 175.674 176.600 -0.084 0.000 0.973 314 K CA 0.203 56.394 56.287 -0.160 0.000 0.749 314 K CB -1.720 30.741 32.500 -0.066 0.000 1.403 314 K HN 0.011 nan 8.250 nan 0.000 0.456 315 F N 0.724 120.669 119.950 -0.009 0.000 2.629 315 F HA 0.028 4.561 4.527 0.010 0.000 0.377 315 F C 1.324 177.160 175.800 0.059 0.000 1.101 315 F CA 0.909 58.914 58.000 0.009 0.000 1.301 315 F CB 0.704 39.673 39.000 -0.051 0.000 1.062 315 F HN 0.362 nan 8.300 nan 0.000 0.583 316 A N 2.284 125.254 122.820 0.249 0.000 3.214 316 A HA 0.330 4.657 4.320 0.012 0.000 0.203 316 A C -0.740 176.924 177.584 0.133 0.000 0.960 316 A CA -0.409 51.746 52.037 0.197 0.000 1.113 316 A CB -0.229 18.898 19.000 0.212 0.000 1.280 316 A HN 0.598 nan 8.150 nan 0.000 0.573 317 D N -0.133 120.342 120.400 0.125 0.000 2.732 317 D HA 0.512 5.159 4.640 0.012 0.000 0.292 317 D C 0.352 176.688 176.300 0.059 0.000 1.135 317 D CA -0.423 53.628 54.000 0.086 0.000 1.071 317 D CB 1.534 42.391 40.800 0.095 0.000 1.457 317 D HN 0.457 nan 8.370 nan 0.000 0.547 318 I N -1.210 119.385 120.570 0.041 0.000 2.938 318 I HA 0.324 4.501 4.170 0.012 0.000 0.285 318 I C 1.475 177.597 176.117 0.010 0.000 1.182 318 I CA -0.239 61.074 61.300 0.022 0.000 1.388 318 I CB 0.459 38.469 38.000 0.017 0.000 1.390 318 I HN 0.398 nan 8.210 nan 0.000 0.600 319 G N 3.431 112.227 108.800 -0.008 0.000 2.469 319 G HA2 -0.339 3.628 3.960 0.012 0.000 0.219 319 G HA3 -0.339 3.628 3.960 0.012 0.000 0.219 319 G C 1.249 176.133 174.900 -0.027 0.000 1.150 319 G CA 1.431 46.514 45.100 -0.029 0.000 0.763 319 G HN 0.890 nan 8.290 nan 0.000 0.561 320 N N -0.630 118.062 118.700 -0.012 0.000 2.223 320 N HA -0.062 4.685 4.740 0.012 0.000 0.185 320 N C 2.284 177.794 175.510 0.001 0.000 1.016 320 N CA 1.608 54.653 53.050 -0.009 0.000 0.863 320 N CB 0.034 38.519 38.487 -0.003 0.000 0.983 320 N HN 0.267 nan 8.380 nan 0.000 0.429 321 T N -0.518 114.044 114.554 0.015 0.000 2.809 321 T HA -0.090 4.267 4.350 0.012 0.000 0.260 321 T C 2.098 176.826 174.700 0.048 0.000 1.039 321 T CA 1.327 63.449 62.100 0.037 0.000 1.141 321 T CB -0.351 68.548 68.868 0.052 0.000 0.869 321 T HN 0.239 nan 8.240 nan 0.000 0.437 322 V N 0.542 120.473 119.914 0.028 0.000 2.490 322 V HA -0.108 4.019 4.120 0.012 0.000 0.250 322 V C 2.249 178.275 176.094 -0.114 0.000 1.061 322 V CA 1.400 63.689 62.300 -0.017 0.000 1.064 322 V CB -0.772 30.994 31.823 -0.096 0.000 0.670 322 V HN 0.298 nan 8.190 nan 0.000 0.461 323 K N 0.653 121.010 120.400 -0.073 0.000 2.015 323 K HA -0.302 4.025 4.320 0.012 0.000 0.220 323 K C 2.392 178.991 176.600 -0.002 0.000 1.055 323 K CA 2.750 59.011 56.287 -0.044 0.000 0.951 323 K CB -0.327 32.149 32.500 -0.040 0.000 0.725 323 K HN 0.523 nan 8.250 nan 0.000 0.449 324 K N 0.522 120.933 120.400 0.019 0.000 2.057 324 K HA -0.161 4.165 4.320 0.012 0.000 0.206 324 K C 2.287 178.945 176.600 0.096 0.000 1.050 324 K CA 1.448 57.759 56.287 0.041 0.000 0.935 324 K CB 0.000 32.524 32.500 0.039 0.000 0.715 324 K HN 0.240 nan 8.250 nan 0.000 0.439 325 Q N -0.769 119.122 119.800 0.151 0.000 2.135 325 Q HA -0.220 4.127 4.340 0.012 0.000 0.204 325 Q C 1.848 178.093 176.000 0.409 0.000 0.981 325 Q CA 1.542 57.521 55.803 0.293 0.000 0.856 325 Q CB -0.160 28.830 28.738 0.420 0.000 0.902 325 Q HN 0.344 nan 8.270 nan 0.000 0.425 326 Y N 1.058 121.396 120.300 0.063 0.000 2.243 326 Y HA -0.088 4.469 4.550 0.013 0.000 0.293 326 Y C 1.942 177.843 175.900 0.003 0.000 1.124 326 Y CA 1.338 59.429 58.100 -0.016 0.000 1.159 326 Y CB 0.046 38.238 38.460 -0.446 0.000 1.008 326 Y HN 0.049 nan 8.280 nan 0.000 0.527 327 E N -0.645 119.521 120.200 -0.058 0.000 2.190 327 E HA 0.118 4.475 4.350 0.012 0.000 0.191 327 E C 1.279 177.864 176.600 -0.025 0.000 0.978 327 E CA 0.542 56.854 56.400 -0.147 0.000 0.839 327 E CB -0.084 29.532 29.700 -0.141 0.000 0.787 327 E HN 0.469 nan 8.360 nan 0.000 0.473 328 G N -0.549 108.276 108.800 0.041 0.000 3.039 328 G HA2 0.476 4.443 3.960 0.012 0.000 0.159 328 G HA3 0.476 4.443 3.960 0.012 0.000 0.159 328 G C 0.345 175.294 174.900 0.081 0.000 1.284 328 G CA -0.108 45.023 45.100 0.052 0.000 0.996 328 G HN 0.439 nan 8.290 nan 0.000 0.592 329 G N -0.913 107.917 108.800 0.049 0.000 2.622 329 G HA2 -0.224 3.743 3.960 0.012 0.000 0.272 329 G HA3 -0.224 3.743 3.960 0.012 0.000 0.272 329 G C 0.899 175.800 174.900 0.002 0.000 1.308 329 G CA 0.175 45.280 45.100 0.009 0.000 0.919 329 G HN 0.671 nan 8.290 nan 0.000 0.565 330 I N -0.153 120.346 120.570 -0.119 0.000 2.546 330 I HA 0.025 4.202 4.170 0.012 0.000 0.255 330 I C 2.623 178.783 176.117 0.072 0.000 1.163 330 I CA 1.399 62.643 61.300 -0.093 0.000 1.457 330 I CB -0.914 36.932 38.000 -0.256 0.000 1.092 330 I HN 0.393 nan 8.210 nan 0.000 0.434 331 F N 1.513 121.538 119.950 0.124 0.000 2.234 331 F HA 0.025 4.559 4.527 0.011 0.000 0.296 331 F C 1.258 177.333 175.800 0.459 0.000 1.089 331 F CA -0.035 58.062 58.000 0.162 0.000 1.343 331 F CB -0.623 38.367 39.000 -0.018 0.000 1.040 331 F HN -0.003 nan 8.300 nan 0.000 0.498 332 K N 0.604 121.250 120.400 0.411 0.000 3.278 332 K HA -0.246 4.080 4.320 0.012 0.000 0.270 332 K C 0.968 177.610 176.600 0.070 0.000 0.955 332 K CA 0.214 56.648 56.287 0.246 0.000 0.723 332 K CB -1.924 30.728 32.500 0.253 0.000 1.382 332 K HN 0.356 nan 8.250 nan 0.000 0.461 333 I N 0.192 120.738 120.570 -0.040 0.000 2.194 333 I HA -0.341 3.836 4.170 0.012 0.000 0.246 333 I C 2.518 178.204 176.117 -0.718 0.000 1.093 333 I CA 1.831 62.789 61.300 -0.570 0.000 1.355 333 I CB -0.279 37.668 38.000 -0.088 0.000 1.046 333 I HN 0.582 nan 8.210 nan 0.000 0.413 334 A N 0.434 122.974 122.820 -0.465 0.000 2.070 334 A HA -0.203 4.124 4.320 0.012 0.000 0.220 334 A C 2.400 179.786 177.584 -0.330 0.000 1.159 334 A CA 1.933 53.620 52.037 -0.584 0.000 0.656 334 A CB -0.678 17.761 19.000 -0.935 0.000 0.800 334 A HN 0.553 nan 8.150 nan 0.000 0.453 335 S N -1.395 114.159 115.700 -0.243 0.000 2.522 335 S HA -0.033 4.444 4.470 0.012 0.000 0.227 335 S C 1.301 175.979 174.600 0.131 0.000 0.986 335 S CA 0.683 58.871 58.200 -0.020 0.000 0.929 335 S CB -0.522 62.744 63.200 0.111 0.000 0.769 335 S HN 1.005 nan 8.310 nan 0.000 0.529 336 W N -0.613 120.747 121.300 0.101 0.000 1.857 336 W HA 0.620 5.287 4.660 0.012 0.000 0.244 336 W C -0.152 176.445 176.519 0.130 0.000 0.859 336 W CA -0.309 57.102 57.345 0.111 0.000 1.112 336 W CB -0.090 29.444 29.460 0.122 0.000 0.967 336 W HN 0.298 nan 8.180 nan 0.000 0.524 337 A N 2.734 125.458 122.820 -0.160 0.000 2.279 337 A HA 0.285 4.612 4.320 0.012 0.000 0.306 337 A C 1.004 178.644 177.584 0.093 0.000 1.300 337 A CA -0.062 51.972 52.037 -0.005 0.000 0.925 337 A CB 0.448 19.314 19.000 -0.223 0.000 1.152 337 A HN 0.119 nan 8.150 nan 0.000 0.544 338 D N 1.735 122.222 120.400 0.144 0.000 2.104 338 D HA -0.080 4.567 4.640 0.012 0.000 0.194 338 D C 0.368 176.691 176.300 0.038 0.000 0.994 338 D CA 1.613 55.672 54.000 0.098 0.000 0.830 338 D CB 0.094 40.950 40.800 0.094 0.000 0.959 338 D HN 0.542 nan 8.370 nan 0.000 0.452 339 L N -0.054 121.192 121.223 0.038 0.000 2.354 339 L HA 0.453 4.800 4.340 0.012 0.000 0.264 339 L C -0.158 176.758 176.870 0.076 0.000 1.008 339 L CA -0.923 53.863 54.840 -0.090 0.000 0.819 339 L CB 2.617 44.467 42.059 -0.347 0.000 1.339 339 L HN -0.202 nan 8.230 nan 0.000 0.420 340 V N -1.213 118.688 119.914 -0.021 0.000 3.167 340 V HA 0.684 4.811 4.120 0.012 0.000 0.310 340 V C -1.197 174.908 176.094 0.018 0.000 1.207 340 V CA -0.822 61.562 62.300 0.140 0.000 1.059 340 V CB 1.948 33.858 31.823 0.146 0.000 1.079 340 V HN 0.970 nan 8.190 nan 0.000 0.446 341 N N 0.389 119.172 118.700 0.139 0.000 2.469 341 N HA 0.915 5.661 4.740 0.012 0.000 0.286 341 N C -0.794 174.742 175.510 0.043 0.000 1.275 341 N CA -0.606 52.462 53.050 0.030 0.000 0.790 341 N CB 2.619 41.169 38.487 0.107 0.000 1.446 341 N HN 1.308 nan 8.380 nan 0.000 0.501 342 A N 0.291 123.098 122.820 -0.022 0.000 2.549 342 A HA 0.394 4.721 4.320 0.012 0.000 0.297 342 A C -1.542 176.027 177.584 -0.026 0.000 1.061 342 A CA -0.693 51.364 52.037 0.033 0.000 0.690 342 A CB 1.122 20.163 19.000 0.069 0.000 1.287 342 A HN 0.758 nan 8.150 nan 0.000 0.402 343 H N 1.220 120.346 119.070 0.092 0.000 2.562 343 H HA 0.288 4.851 4.556 0.011 0.000 0.352 343 H C 1.444 176.817 175.328 0.075 0.000 1.125 343 H CA 0.914 57.028 56.048 0.110 0.000 1.379 343 H CB 1.905 31.740 29.762 0.123 0.000 1.464 343 H HN 0.659 nan 8.280 nan 0.000 0.563 344 V N 1.390 121.426 119.914 0.203 0.000 3.506 344 V HA -0.044 4.083 4.120 0.012 0.000 0.263 344 V C 2.130 178.205 176.094 -0.031 0.000 1.203 344 V CA 0.712 63.011 62.300 -0.002 0.000 1.133 344 V CB -0.518 31.207 31.823 -0.163 0.000 0.802 344 V HN 0.486 nan 8.190 nan 0.000 0.459 345 V N 2.335 122.315 119.914 0.109 0.000 2.363 345 V HA -0.181 3.946 4.120 0.012 0.000 0.254 345 V C 0.612 176.741 176.094 0.058 0.000 1.074 345 V CA 3.177 65.557 62.300 0.134 0.000 1.069 345 V CB -1.278 30.670 31.823 0.209 0.000 0.659 345 V HN 0.637 nan 8.190 nan 0.000 0.455 346 P HA 0.226 nan 4.420 nan 0.000 0.230 346 P C 0.700 178.005 177.300 0.008 0.000 1.158 346 P CA 1.323 64.442 63.100 0.032 0.000 0.769 346 P CB -0.512 31.212 31.700 0.041 0.000 0.807 347 G N -0.402 108.390 108.800 -0.013 0.000 2.710 347 G HA2 -0.179 3.788 3.960 0.012 0.000 0.668 347 G HA3 -0.179 3.788 3.960 0.012 0.000 0.668 347 G C 0.897 175.776 174.900 -0.035 0.000 1.320 347 G CA -0.047 45.037 45.100 -0.026 0.000 0.860 347 G HN 0.209 nan 8.290 nan 0.000 0.538 348 S N -0.618 115.063 115.700 -0.031 0.000 2.469 348 S HA 0.099 4.576 4.470 0.012 0.000 0.238 348 S C 2.516 177.063 174.600 -0.089 0.000 0.998 348 S CA 1.781 59.942 58.200 -0.065 0.000 0.957 348 S CB -0.435 62.785 63.200 0.033 0.000 0.764 348 S HN 2.248 nan 8.310 nan 0.000 0.514 349 G N 1.091 109.867 108.800 -0.040 0.000 2.462 349 G HA2 -0.151 3.816 3.960 0.012 0.000 0.220 349 G HA3 -0.151 3.816 3.960 0.012 0.000 0.220 349 G C 1.410 176.276 174.900 -0.056 0.000 1.121 349 G CA 0.763 45.841 45.100 -0.036 0.000 0.758 349 G HN 0.515 nan 8.290 nan 0.000 0.559 350 V N 0.335 120.217 119.914 -0.054 0.000 2.343 350 V HA -0.155 3.972 4.120 0.012 0.000 0.247 350 V C 2.901 178.938 176.094 -0.096 0.000 1.051 350 V CA 2.066 64.336 62.300 -0.049 0.000 1.036 350 V CB -0.146 31.678 31.823 0.002 0.000 0.654 350 V HN 0.215 nan 8.190 nan 0.000 0.451 351 V N -0.120 119.710 119.914 -0.140 0.000 2.323 351 V HA -0.201 3.926 4.120 0.012 0.000 0.244 351 V C 2.463 178.455 176.094 -0.170 0.000 1.041 351 V CA 2.253 64.455 62.300 -0.165 0.000 1.025 351 V CB -0.797 30.823 31.823 -0.338 0.000 0.656 351 V HN 0.510 nan 8.190 nan 0.000 0.451 352 K N 0.569 120.861 120.400 -0.179 0.000 2.089 352 K HA -0.200 4.127 4.320 0.012 0.000 0.210 352 K C 2.216 178.758 176.600 -0.097 0.000 1.048 352 K CA 1.774 58.023 56.287 -0.064 0.000 0.926 352 K CB -0.748 31.756 32.500 0.007 0.000 0.714 352 K HN 0.566 nan 8.250 nan 0.000 0.448 353 G N 1.114 109.854 108.800 -0.101 0.000 2.418 353 G HA2 -0.211 3.756 3.960 0.012 0.000 0.217 353 G HA3 -0.211 3.756 3.960 0.012 0.000 0.217 353 G C 1.481 176.291 174.900 -0.151 0.000 1.158 353 G CA 0.553 45.589 45.100 -0.107 0.000 0.771 353 G HN 0.098 nan 8.290 nan 0.000 0.545 354 L N -0.401 120.704 121.223 -0.196 0.000 2.056 354 L HA -0.076 4.271 4.340 0.012 0.000 0.207 354 L C 3.043 179.666 176.870 -0.411 0.000 1.078 354 L CA 1.007 55.707 54.840 -0.234 0.000 0.749 354 L CB -0.470 41.445 42.059 -0.240 0.000 0.901 354 L HN 0.248 nan 8.230 nan 0.000 0.433 355 Q N 0.075 119.495 119.800 -0.634 0.000 2.173 355 Q HA -0.275 4.072 4.340 0.012 0.000 0.208 355 Q C 2.045 177.749 176.000 -0.495 0.000 0.989 355 Q CA 1.847 57.112 55.803 -0.897 0.000 0.872 355 Q CB -0.021 28.466 28.738 -0.418 0.000 0.909 355 Q HN 0.529 nan 8.270 nan 0.000 0.420 356 E N -0.842 119.189 120.200 -0.282 0.000 2.204 356 E HA -0.144 4.213 4.350 0.012 0.000 0.194 356 E C 1.801 178.290 176.600 -0.185 0.000 0.989 356 E CA 1.160 57.450 56.400 -0.185 0.000 0.824 356 E CB 0.244 29.870 29.700 -0.123 0.000 0.756 356 E HN 0.207 nan 8.360 nan 0.000 0.477 357 V N -0.071 119.728 119.914 -0.191 0.000 2.685 357 V HA 0.005 4.132 4.120 0.012 0.000 0.244 357 V C 2.200 178.147 176.094 -0.245 0.000 1.054 357 V CA 1.477 63.644 62.300 -0.222 0.000 1.076 357 V CB -0.101 31.558 31.823 -0.273 0.000 0.725 357 V HN 0.318 nan 8.190 nan 0.000 0.467 358 G N 0.056 108.733 108.800 -0.205 0.000 2.394 358 G HA2 -0.111 3.856 3.960 0.012 0.000 0.215 358 G HA3 -0.111 3.856 3.960 0.012 0.000 0.215 358 G C 1.578 176.450 174.900 -0.046 0.000 1.165 358 G CA 0.605 45.689 45.100 -0.027 0.000 0.784 358 G HN 0.399 nan 8.290 nan 0.000 0.535 359 L N 0.933 122.035 121.223 -0.202 0.000 1.994 359 L HA -0.038 4.309 4.340 0.012 0.000 0.208 359 L C 0.284 177.081 176.870 -0.122 0.000 1.071 359 L CA 1.265 56.070 54.840 -0.057 0.000 0.745 359 L CB -1.198 40.814 42.059 -0.078 0.000 0.892 359 L HN 0.147 nan 8.230 nan 0.000 0.431 360 P HA -0.217 nan 4.420 nan 0.000 0.217 360 P C 1.469 178.419 177.300 -0.584 0.000 1.158 360 P CA 1.599 64.544 63.100 -0.258 0.000 0.887 360 P CB 0.021 31.606 31.700 -0.192 0.000 0.792 361 L N -2.740 118.197 121.223 -0.477 0.000 2.653 361 L HA 0.106 4.453 4.340 0.012 0.000 0.232 361 L C -0.028 176.614 176.870 -0.379 0.000 1.169 361 L CA 0.052 54.580 54.840 -0.520 0.000 0.951 361 L CB -1.331 40.587 42.059 -0.235 0.000 1.181 361 L HN 0.235 nan 8.230 nan 0.000 0.460 362 H N -1.907 117.221 119.070 0.096 0.000 2.862 362 H HA -0.136 4.426 4.556 0.011 0.000 0.290 362 H C 0.205 175.663 175.328 0.217 0.000 1.211 362 H CA -0.014 56.117 56.048 0.140 0.000 1.140 362 H CB -1.408 28.402 29.762 0.079 0.000 1.341 362 H HN 0.233 nan 8.280 nan 0.000 0.392 363 R N 0.677 121.367 120.500 0.317 0.000 2.691 363 R HA 0.779 5.126 4.340 0.012 0.000 0.259 363 R C 0.915 177.323 176.300 0.180 0.000 1.048 363 R CA -0.213 56.055 56.100 0.280 0.000 1.086 363 R CB 1.376 31.881 30.300 0.341 0.000 1.166 363 R HN 0.282 nan 8.270 nan 0.000 0.526 364 G N -0.967 107.720 108.800 -0.187 0.000 2.537 364 G HA2 0.523 4.490 3.960 0.012 0.000 0.308 364 G HA3 0.523 4.490 3.960 0.012 0.000 0.308 364 G C -1.285 173.142 174.900 -0.789 0.000 1.237 364 G CA -0.340 44.347 45.100 -0.689 0.000 0.968 364 G HN 0.581 nan 8.290 nan 0.000 0.481 365 C N 0.740 119.411 119.300 -1.049 0.000 2.802 365 C HA 0.856 5.323 4.460 0.012 0.000 0.307 365 C C -0.739 173.901 174.990 -0.583 0.000 1.222 365 C CA -0.755 57.787 59.018 -0.793 0.000 1.580 365 C CB 0.360 27.505 27.740 -0.991 0.000 2.119 365 C HN 0.642 nan 8.230 nan 0.000 0.479 366 L N 4.694 125.644 121.223 -0.454 0.000 2.346 366 L HA 0.586 4.933 4.340 0.012 0.000 0.276 366 L C -0.613 176.104 176.870 -0.255 0.000 1.006 366 L CA -0.524 54.075 54.840 -0.402 0.000 0.817 366 L CB 1.404 43.198 42.059 -0.442 0.000 1.272 366 L HN 0.492 nan 8.230 nan 0.000 0.421 367 L N 4.010 125.095 121.223 -0.230 0.000 2.289 367 L HA 0.452 4.799 4.340 0.012 0.000 0.285 367 L C -0.143 176.773 176.870 0.078 0.000 1.049 367 L CA -0.582 54.221 54.840 -0.063 0.000 0.804 367 L CB 1.728 43.769 42.059 -0.030 0.000 1.195 367 L HN 0.507 nan 8.230 nan 0.000 0.428 368 I N 3.186 123.786 120.570 0.050 0.000 2.389 368 I HA 0.037 4.214 4.170 0.012 0.000 0.295 368 I C 1.113 177.359 176.117 0.216 0.000 1.117 368 I CA 0.260 61.616 61.300 0.094 0.000 1.317 368 I CB 1.087 39.048 38.000 -0.065 0.000 1.431 368 I HN 0.785 nan 8.210 nan 0.000 0.521 369 A N 5.502 128.439 122.820 0.195 0.000 1.997 369 A HA 0.218 4.545 4.320 0.012 0.000 0.212 369 A C 0.734 178.412 177.584 0.157 0.000 1.178 369 A CA 0.653 52.780 52.037 0.150 0.000 0.698 369 A CB 0.225 19.207 19.000 -0.030 0.000 0.842 369 A HN 0.672 nan 8.150 nan 0.000 0.458 370 E N -1.382 118.892 120.200 0.123 0.000 2.408 370 E HA 0.646 5.003 4.350 0.012 0.000 0.275 370 E C -1.393 175.256 176.600 0.081 0.000 0.935 370 E CA -0.538 55.912 56.400 0.084 0.000 0.775 370 E CB 1.994 31.722 29.700 0.047 0.000 1.277 370 E HN 0.284 nan 8.360 nan 0.000 0.455 371 M N 0.651 120.279 119.600 0.047 0.000 2.644 371 M HA 0.250 4.737 4.480 0.012 0.000 0.304 371 M C 0.535 176.842 176.300 0.010 0.000 1.215 371 M CA -0.706 54.618 55.300 0.040 0.000 0.871 371 M CB 2.081 34.707 32.600 0.043 0.000 1.740 371 M HN 0.590 nan 8.290 nan 0.000 0.464 372 S N -1.007 114.694 115.700 0.002 0.000 2.593 372 S HA 0.077 4.554 4.470 0.012 0.000 0.217 372 S C 0.529 175.094 174.600 -0.058 0.000 0.966 372 S CA -0.280 57.905 58.200 -0.025 0.000 0.914 372 S CB -0.477 62.706 63.200 -0.029 0.000 0.776 372 S HN 0.706 nan 8.310 nan 0.000 0.523 373 S N 2.218 117.887 115.700 -0.051 0.000 2.601 373 S HA 0.459 4.936 4.470 0.012 0.000 0.271 373 S C 0.216 174.780 174.600 -0.060 0.000 1.305 373 S CA -0.347 57.813 58.200 -0.066 0.000 1.022 373 S CB 0.767 63.935 63.200 -0.054 0.000 0.940 373 S HN 0.472 nan 8.310 nan 0.000 0.525 374 T N -0.933 113.583 114.554 -0.063 0.000 2.870 374 T HA 0.488 4.845 4.350 0.012 0.000 0.300 374 T C 1.330 176.000 174.700 -0.050 0.000 0.989 374 T CA 0.303 62.372 62.100 -0.052 0.000 1.139 374 T CB -0.134 68.705 68.868 -0.048 0.000 0.920 374 T HN 2.085 nan 8.240 nan 0.000 0.537 375 G N 2.420 111.191 108.800 -0.048 0.000 2.157 375 G HA2 -0.265 3.702 3.960 0.012 0.000 0.239 375 G HA3 -0.265 3.702 3.960 0.012 0.000 0.239 375 G C 0.298 175.158 174.900 -0.067 0.000 0.982 375 G CA 0.282 45.351 45.100 -0.052 0.000 0.650 375 G HN 1.523 nan 8.290 nan 0.000 0.527 376 S N -0.129 115.529 115.700 -0.068 0.000 2.563 376 S HA 0.310 4.787 4.470 0.012 0.000 0.294 376 S C 1.681 176.208 174.600 -0.122 0.000 1.279 376 S CA 0.224 58.370 58.200 -0.090 0.000 1.069 376 S CB 0.242 63.401 63.200 -0.068 0.000 0.828 376 S HN 0.525 nan 8.310 nan 0.000 0.497 377 L N 3.875 124.984 121.223 -0.191 0.000 2.592 377 L HA 0.225 4.572 4.340 0.012 0.000 0.227 377 L C 1.550 178.183 176.870 -0.395 0.000 1.127 377 L CA 0.084 54.778 54.840 -0.244 0.000 0.884 377 L CB -0.519 41.387 42.059 -0.254 0.000 1.065 377 L HN 0.787 nan 8.230 nan 0.000 0.457 378 A N 1.429 124.004 122.820 -0.407 0.000 3.026 378 A HA 0.385 4.712 4.320 0.012 0.000 0.272 378 A C 0.526 178.086 177.584 -0.039 0.000 1.782 378 A CA 0.068 51.891 52.037 -0.357 0.000 1.451 378 A CB -0.911 18.010 19.000 -0.132 0.000 1.081 378 A HN 0.351 nan 8.150 nan 0.000 0.611 379 T N -2.852 111.699 114.554 -0.004 0.000 2.841 379 T HA 0.741 5.098 4.350 0.012 0.000 0.296 379 T C 0.818 175.557 174.700 0.066 0.000 1.166 379 T CA 0.203 62.318 62.100 0.025 0.000 1.007 379 T CB 1.154 70.015 68.868 -0.012 0.000 1.253 379 T HN 1.998 nan 8.240 nan 0.000 0.511 380 G N 1.618 110.442 108.800 0.040 0.000 2.685 380 G HA2 -0.361 3.606 3.960 0.012 0.000 0.329 380 G HA3 -0.361 3.606 3.960 0.012 0.000 0.329 380 G C 0.704 175.638 174.900 0.055 0.000 1.271 380 G CA 0.979 46.101 45.100 0.037 0.000 1.003 380 G HN 0.873 nan 8.290 nan 0.000 0.549 381 D N -0.800 119.635 120.400 0.059 0.000 2.182 381 D HA -0.094 4.553 4.640 0.012 0.000 0.201 381 D C 1.912 178.257 176.300 0.074 0.000 0.986 381 D CA 1.845 55.877 54.000 0.052 0.000 0.847 381 D CB -0.123 40.705 40.800 0.047 0.000 0.942 381 D HN 0.467 nan 8.370 nan 0.000 0.467 382 Y N 1.602 121.899 120.300 -0.005 0.000 2.145 382 Y HA -0.238 4.311 4.550 -0.001 0.000 0.286 382 Y C 2.491 178.390 175.900 -0.002 0.000 1.145 382 Y CA 1.910 60.011 58.100 0.001 0.000 1.148 382 Y CB -0.336 38.126 38.460 0.004 0.000 0.981 382 Y HN -0.123 nan 8.280 nan 0.000 0.507 383 T N 0.628 115.311 114.554 0.215 0.000 2.684 383 T HA -0.217 4.140 4.350 0.012 0.000 0.267 383 T C 1.854 176.535 174.700 -0.032 0.000 1.036 383 T CA 1.911 64.063 62.100 0.085 0.000 1.148 383 T CB -0.283 68.613 68.868 0.047 0.000 0.863 383 T HN 0.330 nan 8.240 nan 0.000 0.436 384 R N 0.799 121.284 120.500 -0.025 0.000 2.120 384 R HA 0.016 4.363 4.340 0.012 0.000 0.234 384 R C 2.744 179.010 176.300 -0.055 0.000 1.123 384 R CA 1.180 57.253 56.100 -0.045 0.000 0.975 384 R CB -0.401 29.886 30.300 -0.022 0.000 0.866 384 R HN 0.375 nan 8.270 nan 0.000 0.446 385 A N 1.049 123.823 122.820 -0.077 0.000 1.930 385 A HA -0.046 4.281 4.320 0.012 0.000 0.217 385 A C 2.335 179.856 177.584 -0.106 0.000 1.175 385 A CA 1.451 53.427 52.037 -0.102 0.000 0.627 385 A CB -0.458 18.445 19.000 -0.161 0.000 0.815 385 A HN 0.376 nan 8.150 nan 0.000 0.443 386 A N -0.438 122.304 122.820 -0.130 0.000 1.902 386 A HA 0.012 4.339 4.320 0.012 0.000 0.217 386 A C 2.224 179.849 177.584 0.068 0.000 1.181 386 A CA 1.753 53.761 52.037 -0.048 0.000 0.623 386 A CB -0.918 18.074 19.000 -0.013 0.000 0.818 386 A HN 0.356 nan 8.150 nan 0.000 0.443 387 V N 0.130 120.034 119.914 -0.017 0.000 2.261 387 V HA -0.296 3.831 4.120 0.012 0.000 0.246 387 V C 2.635 178.749 176.094 0.034 0.000 1.047 387 V CA 2.290 64.584 62.300 -0.009 0.000 1.015 387 V CB -0.872 30.840 31.823 -0.186 0.000 0.642 387 V HN 0.528 nan 8.190 nan 0.000 0.446 388 R N -0.742 119.762 120.500 0.008 0.000 2.096 388 R HA -0.247 4.100 4.340 0.012 0.000 0.240 388 R C 2.380 178.716 176.300 0.060 0.000 1.139 388 R CA 2.254 58.371 56.100 0.028 0.000 0.952 388 R CB -0.492 29.816 30.300 0.014 0.000 0.854 388 R HN 0.452 nan 8.270 nan 0.000 0.436 389 M N 0.207 119.839 119.600 0.054 0.000 2.080 389 M HA -0.218 4.269 4.480 0.012 0.000 0.260 389 M C 2.323 178.704 176.300 0.135 0.000 1.068 389 M CA 2.022 57.380 55.300 0.097 0.000 1.109 389 M CB -0.177 32.428 32.600 0.009 0.000 1.342 389 M HN 0.284 nan 8.290 nan 0.000 0.405 390 A N 1.014 123.853 122.820 0.031 0.000 1.873 390 A HA -0.266 4.061 4.320 0.012 0.000 0.218 390 A C 1.811 179.408 177.584 0.022 0.000 1.193 390 A CA 2.234 54.205 52.037 -0.110 0.000 0.629 390 A CB -1.187 17.560 19.000 -0.423 0.000 0.826 390 A HN 0.788 nan 8.150 nan 0.000 0.447 391 E N -0.154 120.069 120.200 0.039 0.000 2.268 391 E HA -0.180 4.177 4.350 0.012 0.000 0.195 391 E C 1.230 177.942 176.600 0.186 0.000 0.995 391 E CA 1.275 57.810 56.400 0.227 0.000 0.836 391 E CB -0.323 29.490 29.700 0.188 0.000 0.763 391 E HN 0.770 nan 8.360 nan 0.000 0.491 392 E N -0.098 120.180 120.200 0.130 0.000 2.479 392 E HA 0.030 4.387 4.350 0.012 0.000 0.193 392 E C -0.167 176.328 176.600 -0.175 0.000 1.049 392 E CA 0.157 56.562 56.400 0.008 0.000 0.870 392 E CB 0.244 29.941 29.700 -0.004 0.000 0.944 392 E HN 0.420 nan 8.360 nan 0.000 0.492 393 H N -1.194 117.938 119.070 0.104 0.000 2.790 393 H HA 0.081 4.643 4.556 0.010 0.000 0.232 393 H C 1.049 176.474 175.328 0.161 0.000 1.313 393 H CA -0.113 56.006 56.048 0.118 0.000 1.011 393 H CB 0.566 30.393 29.762 0.108 0.000 2.105 393 H HN 0.038 nan 8.280 nan 0.000 0.580 394 S N -0.827 115.008 115.700 0.224 0.000 2.507 394 S HA -0.132 4.345 4.470 0.012 0.000 0.235 394 S C 1.708 176.424 174.600 0.194 0.000 0.988 394 S CA 0.760 59.090 58.200 0.217 0.000 0.944 394 S CB 0.272 63.562 63.200 0.150 0.000 0.762 394 S HN 0.515 nan 8.310 nan 0.000 0.526 395 E N -0.685 119.639 120.200 0.207 0.000 2.347 395 E HA 0.005 4.362 4.350 0.012 0.000 0.196 395 E C 0.995 177.865 176.600 0.449 0.000 1.008 395 E CA 0.621 57.166 56.400 0.243 0.000 0.852 395 E CB 0.035 29.824 29.700 0.148 0.000 0.783 395 E HN 0.678 nan 8.360 nan 0.000 0.505 396 F N -0.548 119.511 119.950 0.182 0.000 2.577 396 F HA 0.171 4.705 4.527 0.010 0.000 0.282 396 F C 0.278 176.037 175.800 -0.069 0.000 0.957 396 F CA -0.087 57.964 58.000 0.085 0.000 1.168 396 F CB 0.658 39.698 39.000 0.066 0.000 0.958 396 F HN -0.364 nan 8.300 nan 0.000 0.702 397 V N 3.347 123.224 119.914 -0.062 0.000 2.455 397 V HA 0.157 4.284 4.120 0.012 0.000 0.273 397 V C 1.080 177.103 176.094 -0.119 0.000 1.045 397 V CA 0.332 62.495 62.300 -0.229 0.000 0.976 397 V CB 0.895 32.643 31.823 -0.124 0.000 0.993 397 V HN 0.216 nan 8.190 nan 0.000 0.475 398 V N 2.144 121.880 119.914 -0.298 0.000 3.578 398 V HA 0.809 4.936 4.120 0.012 0.000 0.290 398 V C 0.653 176.675 176.094 -0.121 0.000 1.376 398 V CA 0.805 62.973 62.300 -0.221 0.000 1.083 398 V CB -0.166 31.433 31.823 -0.374 0.000 0.911 398 V HN 1.059 nan 8.190 nan 0.000 0.433 399 G N -0.164 108.433 108.800 -0.340 0.000 2.333 399 G HA2 0.448 4.415 3.960 0.012 0.000 0.288 399 G HA3 0.448 4.415 3.960 0.012 0.000 0.288 399 G C -1.724 172.589 174.900 -0.978 0.000 1.286 399 G CA -0.613 44.110 45.100 -0.629 0.000 0.865 399 G HN 0.176 nan 8.290 nan 0.000 0.506 400 F N -0.531 119.265 119.950 -0.257 0.000 2.603 400 F HA 0.698 5.233 4.527 0.014 0.000 0.317 400 F C -0.008 175.730 175.800 -0.103 0.000 1.066 400 F CA -1.190 56.701 58.000 -0.180 0.000 0.941 400 F CB 1.884 40.799 39.000 -0.143 0.000 1.291 400 F HN 0.170 nan 8.300 nan 0.000 0.472 401 I N 2.346 123.004 120.570 0.146 0.000 2.312 401 I HA 0.428 4.605 4.170 0.012 0.000 0.291 401 I C 0.079 176.298 176.117 0.170 0.000 1.031 401 I CA -0.190 61.193 61.300 0.139 0.000 1.293 401 I CB 0.088 38.150 38.000 0.103 0.000 1.403 401 I HN 0.696 nan 8.210 nan 0.000 0.484 402 S N 3.068 118.867 115.700 0.165 0.000 2.615 402 S HA 0.648 5.125 4.470 0.012 0.000 0.269 402 S C 0.365 175.026 174.600 0.102 0.000 1.161 402 S CA -0.263 58.014 58.200 0.128 0.000 0.817 402 S CB 1.444 64.729 63.200 0.141 0.000 1.131 402 S HN 0.620 nan 8.310 nan 0.000 0.467 403 G N 0.146 108.983 108.800 0.062 0.000 2.838 403 G HA2 0.458 4.425 3.960 0.012 0.000 0.210 403 G HA3 0.458 4.425 3.960 0.012 0.000 0.210 403 G C 0.372 175.290 174.900 0.030 0.000 1.153 403 G CA 0.529 45.658 45.100 0.048 0.000 0.778 403 G HN 1.594 nan 8.290 nan 0.000 0.539 404 S N -1.475 114.230 115.700 0.008 0.000 2.643 404 S HA 0.496 4.972 4.470 0.012 0.000 0.270 404 S C -0.699 173.811 174.600 -0.150 0.000 1.166 404 S CA -0.949 57.223 58.200 -0.047 0.000 0.815 404 S CB 1.620 64.789 63.200 -0.051 0.000 1.139 404 S HN 0.201 nan 8.310 nan 0.000 0.472 405 R N 0.574 120.889 120.500 -0.308 0.000 2.480 405 R HA 0.309 4.656 4.340 0.012 0.000 0.303 405 R C 0.780 176.889 176.300 -0.317 0.000 0.985 405 R CA 0.596 56.302 56.100 -0.657 0.000 1.051 405 R CB 0.132 30.170 30.300 -0.437 0.000 0.935 405 R HN 0.807 nan 8.270 nan 0.000 0.410 406 V N 0.048 119.841 119.914 -0.201 0.000 3.548 406 V HA 0.234 4.361 4.120 0.012 0.000 0.279 406 V C 0.299 176.308 176.094 -0.141 0.000 1.446 406 V CA 0.033 62.229 62.300 -0.174 0.000 1.023 406 V CB 0.929 32.570 31.823 -0.303 0.000 0.820 406 V HN 0.499 nan 8.190 nan 0.000 0.438 407 S N 0.622 116.362 115.700 0.066 0.000 2.482 407 S HA 0.625 5.101 4.470 0.012 0.000 0.303 407 S C 0.454 175.186 174.600 0.220 0.000 1.091 407 S CA -0.621 57.664 58.200 0.142 0.000 1.057 407 S CB 1.595 64.971 63.200 0.293 0.000 1.031 407 S HN 0.202 nan 8.310 nan 0.000 0.485 408 M N 3.096 122.793 119.600 0.160 0.000 2.628 408 M HA 0.203 4.690 4.480 0.012 0.000 0.232 408 M C -0.024 176.388 176.300 0.187 0.000 1.128 408 M CA 0.559 55.945 55.300 0.143 0.000 1.040 408 M CB -1.218 31.435 32.600 0.088 0.000 1.608 408 M HN 0.482 nan 8.290 nan 0.000 0.507 409 K N 1.786 122.357 120.400 0.284 0.000 2.253 409 K HA 0.240 4.567 4.320 0.012 0.000 0.277 409 K C -1.653 175.104 176.600 0.261 0.000 1.053 409 K CA -1.478 54.972 56.287 0.271 0.000 0.892 409 K CB 1.371 34.089 32.500 0.363 0.000 1.102 409 K HN -0.099 nan 8.250 nan 0.000 0.469 410 P HA -0.105 nan 4.420 nan 0.000 0.230 410 P C 0.173 177.516 177.300 0.071 0.000 1.158 410 P CA 0.945 64.128 63.100 0.138 0.000 0.769 410 P CB 0.432 32.191 31.700 0.098 0.000 0.807 411 E N -0.564 119.605 120.200 -0.052 0.000 2.268 411 E HA -0.032 4.325 4.350 0.012 0.000 0.195 411 E C 0.326 176.731 176.600 -0.325 0.000 0.995 411 E CA 0.632 56.892 56.400 -0.235 0.000 0.836 411 E CB -0.596 28.850 29.700 -0.423 0.000 0.763 411 E HN 0.350 nan 8.360 nan 0.000 0.491 412 F N 0.503 120.464 119.950 0.019 0.000 2.404 412 F HA 0.274 4.810 4.527 0.016 0.000 0.345 412 F C 0.450 176.182 175.800 -0.113 0.000 1.110 412 F CA -0.950 56.993 58.000 -0.095 0.000 1.130 412 F CB 0.722 39.681 39.000 -0.070 0.000 1.129 412 F HN -0.209 nan 8.300 nan 0.000 0.500 413 L N 3.466 124.682 121.223 -0.012 0.000 2.417 413 L HA 0.280 4.627 4.340 0.012 0.000 0.268 413 L C -0.719 176.042 176.870 -0.181 0.000 1.158 413 L CA -0.392 54.418 54.840 -0.050 0.000 0.819 413 L CB 0.516 42.511 42.059 -0.107 0.000 1.112 413 L HN 0.586 nan 8.230 nan 0.000 0.458 414 H N 2.374 121.532 119.070 0.146 0.000 2.589 414 H HA 0.560 5.122 4.556 0.010 0.000 0.335 414 H C -1.148 174.234 175.328 0.090 0.000 1.019 414 H CA -0.513 55.632 56.048 0.162 0.000 1.213 414 H CB 1.444 31.306 29.762 0.168 0.000 1.472 414 H HN 0.222 nan 8.280 nan 0.000 0.508 415 L N 2.858 124.181 121.223 0.167 0.000 2.341 415 L HA 0.520 4.867 4.340 0.012 0.000 0.278 415 L C -0.089 176.865 176.870 0.141 0.000 1.005 415 L CA -0.341 54.572 54.840 0.121 0.000 0.818 415 L CB 2.012 44.111 42.059 0.066 0.000 1.259 415 L HN 0.618 nan 8.230 nan 0.000 0.418 416 T N 3.918 118.548 114.554 0.127 0.000 2.864 416 T HA 0.530 4.887 4.350 0.012 0.000 0.299 416 T C -2.621 172.140 174.700 0.102 0.000 1.011 416 T CA -1.045 61.124 62.100 0.115 0.000 0.975 416 T CB 1.808 70.742 68.868 0.110 0.000 0.962 416 T HN 0.301 nan 8.240 nan 0.000 0.448 417 P HA 0.501 nan 4.420 nan 0.000 0.284 417 P C 0.421 177.780 177.300 0.098 0.000 1.292 417 P CA -0.209 62.944 63.100 0.088 0.000 0.800 417 P CB 0.594 32.338 31.700 0.074 0.000 1.188 418 G N -1.673 107.204 108.800 0.129 0.000 2.326 418 G HA2 -0.074 3.893 3.960 0.012 0.000 0.286 418 G HA3 -0.074 3.893 3.960 0.012 0.000 0.286 418 G C -0.567 174.541 174.900 0.348 0.000 1.096 418 G CA -0.213 44.986 45.100 0.166 0.000 1.003 418 G HN 0.469 nan 8.290 nan 0.000 0.503 419 V N 0.787 120.914 119.914 0.355 0.000 2.483 419 V HA 0.712 4.839 4.120 0.012 0.000 0.297 419 V C 0.149 176.255 176.094 0.020 0.000 1.027 419 V CA -0.531 61.893 62.300 0.207 0.000 0.855 419 V CB 1.859 33.749 31.823 0.113 0.000 0.995 419 V HN 0.572 nan 8.190 nan 0.000 0.424 420 Q N 2.437 122.251 119.800 0.023 0.000 2.416 420 Q HA 0.514 4.861 4.340 0.012 0.000 0.281 420 Q C 0.394 176.481 176.000 0.146 0.000 1.067 420 Q CA -0.846 54.948 55.803 -0.016 0.000 0.809 420 Q CB 3.012 31.474 28.738 -0.460 0.000 1.418 420 Q HN 0.584 nan 8.270 nan 0.000 0.411 421 L N 0.216 121.526 121.223 0.145 0.000 2.083 421 L HA -0.090 4.257 4.340 0.012 0.000 0.209 421 L C 0.585 177.455 176.870 0.001 0.000 1.083 421 L CA 1.246 56.078 54.840 -0.013 0.000 0.752 421 L CB -0.111 41.845 42.059 -0.172 0.000 0.899 421 L HN 0.482 nan 8.230 nan 0.000 0.433 422 E N 0.256 120.456 120.200 -0.000 0.000 2.248 422 E HA 0.421 4.778 4.350 0.012 0.000 0.272 422 E C -0.253 176.374 176.600 0.045 0.000 1.008 422 E CA -0.350 56.057 56.400 0.011 0.000 0.856 422 E CB 1.441 31.142 29.700 0.002 0.000 1.120 422 E HN 0.068 nan 8.360 nan 0.000 0.397 423 A N 0.930 123.784 122.820 0.057 0.000 2.483 423 A HA 0.529 4.856 4.320 0.012 0.000 0.238 423 A C 0.609 178.262 177.584 0.116 0.000 1.070 423 A CA 0.941 53.030 52.037 0.087 0.000 0.770 423 A CB 0.124 19.161 19.000 0.061 0.000 1.008 423 A HN 0.653 nan 8.150 nan 0.000 0.497 424 G N -0.751 108.152 108.800 0.173 0.000 2.343 424 G HA2 0.605 4.572 3.960 0.012 0.000 0.289 424 G HA3 0.605 4.572 3.960 0.012 0.000 0.289 424 G C -0.376 174.663 174.900 0.233 0.000 1.295 424 G CA 0.145 45.365 45.100 0.199 0.000 0.869 424 G HN 1.877 nan 8.290 nan 0.000 0.522 425 G N -1.071 107.828 108.800 0.164 0.000 2.947 425 G HA2 0.793 4.760 3.960 0.012 0.000 0.293 425 G HA3 0.793 4.760 3.960 0.012 0.000 0.293 425 G C -1.341 173.587 174.900 0.048 0.000 1.243 425 G CA 0.808 45.887 45.100 -0.035 0.000 0.802 425 G HN 1.273 nan 8.290 nan 0.000 0.560 426 D N -2.180 118.193 120.400 -0.044 0.000 2.727 426 D HA 0.242 4.889 4.640 0.012 0.000 0.264 426 D C 0.693 176.986 176.300 -0.012 0.000 1.101 426 D CA -0.567 53.441 54.000 0.012 0.000 1.122 426 D CB 0.347 41.158 40.800 0.018 0.000 1.390 426 D HN 0.307 nan 8.370 nan 0.000 0.606 427 N N -0.543 118.154 118.700 -0.004 0.000 2.515 427 N HA -0.041 4.706 4.740 0.012 0.000 0.185 427 N C 0.474 175.971 175.510 -0.022 0.000 1.109 427 N CA 0.434 53.478 53.050 -0.010 0.000 0.903 427 N CB -0.059 38.426 38.487 -0.003 0.000 0.969 427 N HN 0.434 nan 8.380 nan 0.000 0.450 428 L N -0.370 120.834 121.223 -0.032 0.000 2.960 428 L HA 0.453 4.800 4.340 0.012 0.000 0.274 428 L C 0.890 177.728 176.870 -0.054 0.000 1.327 428 L CA -0.234 54.583 54.840 -0.038 0.000 0.860 428 L CB 0.572 42.610 42.059 -0.035 0.000 1.239 428 L HN 0.246 nan 8.230 nan 0.000 0.551 429 G N -0.175 108.588 108.800 -0.061 0.000 2.217 429 G HA2 -0.342 3.625 3.960 0.012 0.000 0.246 429 G HA3 -0.342 3.625 3.960 0.012 0.000 0.246 429 G C 0.307 175.142 174.900 -0.108 0.000 0.990 429 G CA 0.151 45.208 45.100 -0.072 0.000 0.627 429 G HN 0.443 nan 8.290 nan 0.000 0.522 430 Q N 1.166 120.877 119.800 -0.149 0.000 2.352 430 Q HA 0.604 4.951 4.340 0.012 0.000 0.260 430 Q C 0.083 175.875 176.000 -0.345 0.000 0.976 430 Q CA 0.565 56.209 55.803 -0.264 0.000 0.881 430 Q CB 0.353 28.890 28.738 -0.335 0.000 1.235 430 Q HN 0.562 nan 8.270 nan 0.000 0.419 431 Q N 2.959 122.533 119.800 -0.377 0.000 2.304 431 Q HA 0.345 4.691 4.340 0.012 0.000 0.270 431 Q C -1.438 174.391 176.000 -0.286 0.000 1.035 431 Q CA -0.662 54.976 55.803 -0.276 0.000 0.781 431 Q CB 1.576 30.243 28.738 -0.119 0.000 1.261 431 Q HN 0.590 nan 8.270 nan 0.000 0.444 432 Y N 1.161 121.474 120.300 0.021 0.000 2.334 432 Y HA 0.386 4.944 4.550 0.013 0.000 0.328 432 Y C 0.017 175.939 175.900 0.036 0.000 1.130 432 Y CA -0.579 57.540 58.100 0.031 0.000 1.163 432 Y CB 1.378 39.861 38.460 0.039 0.000 1.207 432 Y HN 0.580 nan 8.280 nan 0.000 0.471 433 N N -0.394 118.442 118.700 0.227 0.000 2.328 433 N HA 0.532 5.279 4.740 0.012 0.000 0.299 433 N C -1.146 174.454 175.510 0.150 0.000 1.179 433 N CA -0.915 52.223 53.050 0.147 0.000 0.793 433 N CB 1.460 40.008 38.487 0.101 0.000 1.366 433 N HN 0.569 nan 8.380 nan 0.000 0.493 434 S N 0.128 115.896 115.700 0.113 0.000 2.617 434 S HA 0.349 4.825 4.470 0.012 0.000 0.269 434 S C -1.867 172.804 174.600 0.118 0.000 1.292 434 S CA -0.956 57.311 58.200 0.111 0.000 1.010 434 S CB 1.520 64.762 63.200 0.071 0.000 0.944 434 S HN 0.315 nan 8.310 nan 0.000 0.536 435 P HA -0.176 nan 4.420 nan 0.000 0.216 435 P C 1.664 179.026 177.300 0.104 0.000 1.153 435 P CA 1.352 64.538 63.100 0.143 0.000 0.858 435 P CB -0.003 31.802 31.700 0.175 0.000 0.789 436 Q N -0.115 119.731 119.800 0.077 0.000 2.084 436 Q HA -0.249 4.098 4.340 0.012 0.000 0.202 436 Q C 2.214 178.243 176.000 0.048 0.000 0.978 436 Q CA 1.646 57.481 55.803 0.054 0.000 0.844 436 Q CB -0.333 28.425 28.738 0.035 0.000 0.898 436 Q HN 0.046 nan 8.270 nan 0.000 0.426 437 E N -0.200 120.030 120.200 0.051 0.000 2.051 437 E HA -0.157 4.200 4.350 0.012 0.000 0.192 437 E C 1.820 178.449 176.600 0.048 0.000 0.991 437 E CA 1.778 58.205 56.400 0.045 0.000 0.799 437 E CB -0.342 29.388 29.700 0.049 0.000 0.748 437 E HN 0.251 nan 8.360 nan 0.000 0.449 438 V N 0.461 120.416 119.914 0.067 0.000 2.283 438 V HA -0.160 3.967 4.120 0.012 0.000 0.243 438 V C 2.280 178.415 176.094 0.068 0.000 1.039 438 V CA 1.425 63.767 62.300 0.069 0.000 1.016 438 V CB -0.332 31.545 31.823 0.091 0.000 0.650 438 V HN 0.321 nan 8.190 nan 0.000 0.449 439 I N 0.626 121.248 120.570 0.087 0.000 2.333 439 I HA -0.029 4.148 4.170 0.012 0.000 0.246 439 I C 2.497 178.654 176.117 0.066 0.000 1.106 439 I CA 1.869 63.228 61.300 0.099 0.000 1.411 439 I CB -1.857 36.225 38.000 0.136 0.000 1.082 439 I HN 0.355 nan 8.210 nan 0.000 0.420 440 G N 1.101 109.929 108.800 0.048 0.000 2.425 440 G HA2 -0.137 3.829 3.960 0.012 0.000 0.213 440 G HA3 -0.137 3.829 3.960 0.012 0.000 0.213 440 G C 1.696 176.600 174.900 0.007 0.000 1.201 440 G CA 0.252 45.363 45.100 0.018 0.000 0.799 440 G HN 0.186 nan 8.290 nan 0.000 0.534 441 K N 0.336 120.743 120.400 0.011 0.000 2.166 441 K HA 0.147 4.474 4.320 0.012 0.000 0.201 441 K C 2.341 178.939 176.600 -0.002 0.000 1.052 441 K CA 0.323 56.611 56.287 0.003 0.000 0.969 441 K CB -0.031 32.473 32.500 0.007 0.000 0.761 441 K HN 0.204 nan 8.250 nan 0.000 0.459 442 R N -0.158 120.344 120.500 0.004 0.000 2.300 442 R HA 0.079 4.426 4.340 0.012 0.000 0.199 442 R C 0.726 177.007 176.300 -0.032 0.000 0.920 442 R CA 0.567 56.661 56.100 -0.011 0.000 1.046 442 R CB 0.311 30.612 30.300 0.002 0.000 0.984 442 R HN 0.334 nan 8.270 nan 0.000 0.493 443 G N 1.338 110.130 108.800 -0.013 0.000 2.153 443 G HA2 -0.313 3.654 3.960 0.012 0.000 0.252 443 G HA3 -0.313 3.654 3.960 0.012 0.000 0.252 443 G C 0.216 175.097 174.900 -0.032 0.000 0.994 443 G CA 0.619 45.706 45.100 -0.021 0.000 0.698 443 G HN 0.351 nan 8.290 nan 0.000 0.521 444 S N -0.765 114.936 115.700 0.002 0.000 2.596 444 S HA 0.421 4.898 4.470 0.012 0.000 0.260 444 S C 1.305 176.004 174.600 0.164 0.000 1.336 444 S CA 0.414 58.654 58.200 0.067 0.000 0.993 444 S CB 0.502 63.763 63.200 0.101 0.000 0.923 444 S HN 0.282 nan 8.310 nan 0.000 0.567 445 D N 0.387 120.924 120.400 0.229 0.000 2.431 445 D HA 0.269 4.915 4.640 0.012 0.000 0.235 445 D C 0.041 176.426 176.300 0.142 0.000 0.980 445 D CA 0.729 54.878 54.000 0.248 0.000 0.912 445 D CB 0.224 41.156 40.800 0.221 0.000 1.056 445 D HN 0.358 nan 8.370 nan 0.000 0.494 446 I N 1.679 122.310 120.570 0.101 0.000 2.545 446 I HA 0.280 4.457 4.170 0.012 0.000 0.292 446 I C -0.393 175.782 176.117 0.096 0.000 1.040 446 I CA -1.069 60.269 61.300 0.063 0.000 1.068 446 I CB 2.694 40.697 38.000 0.005 0.000 1.251 446 I HN -0.152 nan 8.210 nan 0.000 0.424 447 I N 4.132 124.761 120.570 0.098 0.000 2.359 447 I HA 0.578 4.755 4.170 0.012 0.000 0.294 447 I C -0.747 175.403 176.117 0.054 0.000 0.987 447 I CA -0.482 60.872 61.300 0.091 0.000 1.225 447 I CB 1.208 39.276 38.000 0.112 0.000 1.366 447 I HN 0.358 nan 8.210 nan 0.000 0.466 448 I N 6.550 127.150 120.570 0.051 0.000 2.336 448 I HA 0.483 4.660 4.170 0.012 0.000 0.292 448 I C -0.647 175.451 176.117 -0.032 0.000 0.991 448 I CA -0.853 60.460 61.300 0.021 0.000 1.227 448 I CB 1.721 39.757 38.000 0.059 0.000 1.366 448 I HN 0.388 nan 8.210 nan 0.000 0.466 449 V N 5.307 125.155 119.914 -0.110 0.000 2.569 449 V HA 0.522 4.649 4.120 0.012 0.000 0.301 449 V C 0.434 176.413 176.094 -0.191 0.000 1.044 449 V CA -0.376 61.787 62.300 -0.230 0.000 0.874 449 V CB 1.342 32.839 31.823 -0.544 0.000 1.002 449 V HN 0.966 nan 8.190 nan 0.000 0.424 450 G N 3.067 111.788 108.800 -0.131 0.000 2.495 450 G HA2 0.117 4.084 3.960 0.012 0.000 0.219 450 G HA3 0.117 4.084 3.960 0.012 0.000 0.219 450 G C 1.071 175.916 174.900 -0.091 0.000 1.875 450 G CA -0.100 44.949 45.100 -0.085 0.000 0.757 450 G HN 0.534 nan 8.290 nan 0.000 0.682 451 R N 0.408 120.879 120.500 -0.049 0.000 2.105 451 R HA -0.041 4.306 4.340 0.012 0.000 0.239 451 R C 2.663 178.916 176.300 -0.078 0.000 1.135 451 R CA 1.127 57.203 56.100 -0.040 0.000 0.967 451 R CB -0.620 29.687 30.300 0.010 0.000 0.861 451 R HN 0.391 nan 8.270 nan 0.000 0.442 452 G N 0.608 109.312 108.800 -0.159 0.000 2.562 452 G HA2 -0.261 3.706 3.960 0.012 0.000 0.223 452 G HA3 -0.261 3.706 3.960 0.012 0.000 0.223 452 G C 1.303 176.188 174.900 -0.024 0.000 1.102 452 G CA 1.101 46.117 45.100 -0.140 0.000 0.742 452 G HN 0.276 nan 8.290 nan 0.000 0.587 453 I N -0.479 120.034 120.570 -0.095 0.000 3.443 453 I HA 0.152 4.329 4.170 0.012 0.000 0.277 453 I C 2.126 178.230 176.117 -0.022 0.000 1.169 453 I CA -0.259 61.026 61.300 -0.025 0.000 1.419 453 I CB 0.132 38.084 38.000 -0.079 0.000 1.331 453 I HN -0.066 nan 8.210 nan 0.000 0.458 454 I N 0.741 121.286 120.570 -0.043 0.000 2.286 454 I HA -0.195 3.981 4.170 0.012 0.000 0.248 454 I C 2.294 178.401 176.117 -0.017 0.000 1.115 454 I CA 1.582 62.864 61.300 -0.030 0.000 1.392 454 I CB -1.239 36.741 38.000 -0.033 0.000 1.065 454 I HN 0.119 nan 8.210 nan 0.000 0.418 455 S N 0.609 116.301 115.700 -0.014 0.000 2.527 455 S HA 0.216 4.693 4.470 0.012 0.000 0.222 455 S C 1.166 175.766 174.600 0.000 0.000 0.985 455 S CA 0.125 58.322 58.200 -0.006 0.000 0.921 455 S CB -0.200 62.997 63.200 -0.004 0.000 0.772 455 S HN 0.446 nan 8.310 nan 0.000 0.529 456 A N 1.119 123.942 122.820 0.006 0.000 2.386 456 A HA 0.683 5.010 4.320 0.012 0.000 0.248 456 A C 1.539 179.127 177.584 0.005 0.000 1.082 456 A CA 0.208 52.252 52.037 0.011 0.000 0.789 456 A CB 0.002 19.018 19.000 0.027 0.000 1.025 456 A HN 0.316 nan 8.150 nan 0.000 0.490 457 A N 0.679 123.501 122.820 0.004 0.000 1.877 457 A HA -0.018 4.309 4.320 0.012 0.000 0.216 457 A C 0.974 178.558 177.584 0.001 0.000 1.186 457 A CA 1.901 53.939 52.037 0.001 0.000 0.620 457 A CB -0.261 18.739 19.000 0.000 0.000 0.822 457 A HN 0.773 nan 8.150 nan 0.000 0.443 458 D N -1.485 118.917 120.400 0.003 0.000 2.473 458 D HA 0.458 5.105 4.640 0.012 0.000 0.226 458 D C 0.872 177.176 176.300 0.006 0.000 1.089 458 D CA -0.377 53.624 54.000 0.002 0.000 0.883 458 D CB 0.752 41.552 40.800 0.000 0.000 1.029 458 D HN 0.037 nan 8.370 nan 0.000 0.517 459 R N 2.073 122.573 120.500 0.001 0.000 2.115 459 R HA 0.012 4.359 4.340 0.012 0.000 0.226 459 R C 1.732 178.031 176.300 -0.001 0.000 1.100 459 R CA 0.382 56.483 56.100 -0.000 0.000 0.980 459 R CB -0.241 30.050 30.300 -0.015 0.000 0.875 459 R HN 0.365 nan 8.270 nan 0.000 0.445 460 L N 1.003 122.221 121.223 -0.008 0.000 1.976 460 L HA -0.171 4.176 4.340 0.012 0.000 0.209 460 L C 2.080 178.951 176.870 0.002 0.000 1.071 460 L CA 2.080 56.914 54.840 -0.011 0.000 0.746 460 L CB -0.747 41.304 42.059 -0.014 0.000 0.890 460 L HN 0.140 nan 8.230 nan 0.000 0.432 461 E N -0.353 119.849 120.200 0.004 0.000 2.110 461 E HA -0.145 4.212 4.350 0.012 0.000 0.193 461 E C 2.024 178.635 176.600 0.018 0.000 0.988 461 E CA 1.429 57.832 56.400 0.005 0.000 0.804 461 E CB -0.343 29.356 29.700 -0.001 0.000 0.745 461 E HN 0.492 nan 8.360 nan 0.000 0.458 462 A N 1.067 123.909 122.820 0.037 0.000 1.883 462 A HA -0.080 4.247 4.320 0.012 0.000 0.217 462 A C 2.518 180.205 177.584 0.172 0.000 1.186 462 A CA 2.367 54.459 52.037 0.093 0.000 0.624 462 A CB -1.251 17.816 19.000 0.111 0.000 0.822 462 A HN 0.425 nan 8.150 nan 0.000 0.444 463 A N -0.646 122.242 122.820 0.113 0.000 1.908 463 A HA -0.174 4.153 4.320 0.012 0.000 0.218 463 A C 1.966 179.613 177.584 0.104 0.000 1.181 463 A CA 1.768 53.870 52.037 0.108 0.000 0.627 463 A CB -0.458 18.553 19.000 0.019 0.000 0.818 463 A HN 0.495 nan 8.150 nan 0.000 0.445 464 E N -0.191 120.041 120.200 0.054 0.000 2.051 464 E HA -0.189 4.168 4.350 0.012 0.000 0.192 464 E C 2.158 178.780 176.600 0.037 0.000 0.991 464 E CA 1.413 57.835 56.400 0.036 0.000 0.799 464 E CB -0.458 29.250 29.700 0.013 0.000 0.748 464 E HN 0.726 nan 8.360 nan 0.000 0.449 465 M N -0.383 119.217 119.600 0.000 0.000 2.080 465 M HA -0.214 4.273 4.480 0.012 0.000 0.260 465 M C 2.266 178.499 176.300 -0.110 0.000 1.068 465 M CA 1.640 56.886 55.300 -0.090 0.000 1.109 465 M CB -0.706 31.770 32.600 -0.207 0.000 1.342 465 M HN 0.114 nan 8.290 nan 0.000 0.405 466 Y N -0.194 120.121 120.300 0.024 0.000 2.242 466 Y HA -0.125 4.432 4.550 0.011 0.000 0.291 466 Y C 2.679 178.623 175.900 0.073 0.000 1.137 466 Y CA 1.440 59.563 58.100 0.038 0.000 1.181 466 Y CB -0.547 37.923 38.460 0.017 0.000 0.989 466 Y HN 0.185 nan 8.280 nan 0.000 0.527 467 R N 0.899 121.525 120.500 0.210 0.000 2.073 467 R HA -0.188 4.159 4.340 0.012 0.000 0.234 467 R C 1.931 178.361 176.300 0.216 0.000 1.134 467 R CA 1.904 58.111 56.100 0.179 0.000 0.952 467 R CB -0.122 30.237 30.300 0.098 0.000 0.850 467 R HN 0.256 nan 8.270 nan 0.000 0.433 468 K N -0.240 120.253 120.400 0.154 0.000 2.097 468 K HA -0.034 4.293 4.320 0.012 0.000 0.205 468 K C 2.092 178.802 176.600 0.184 0.000 1.050 468 K CA 1.104 57.495 56.287 0.174 0.000 0.938 468 K CB -0.056 32.502 32.500 0.096 0.000 0.718 468 K HN 0.226 nan 8.250 nan 0.000 0.442 469 A N 1.668 124.561 122.820 0.122 0.000 1.858 469 A HA -0.119 4.208 4.320 0.012 0.000 0.216 469 A C 2.398 180.079 177.584 0.161 0.000 1.190 469 A CA 1.921 54.017 52.037 0.099 0.000 0.617 469 A CB -0.774 18.242 19.000 0.028 0.000 0.827 469 A HN 0.315 nan 8.150 nan 0.000 0.443 470 A N -1.811 121.140 122.820 0.219 0.000 1.930 470 A HA -0.143 4.184 4.320 0.012 0.000 0.217 470 A C 2.119 179.895 177.584 0.320 0.000 1.175 470 A CA 1.222 53.408 52.037 0.248 0.000 0.627 470 A CB -0.812 18.343 19.000 0.259 0.000 0.815 470 A HN 0.835 nan 8.150 nan 0.000 0.443 471 W N 0.654 122.066 121.300 0.188 0.000 2.381 471 W HA -0.114 4.553 4.660 0.012 0.000 0.301 471 W C 1.804 178.455 176.519 0.220 0.000 1.205 471 W CA 1.765 59.262 57.345 0.252 0.000 1.285 471 W CB 0.011 29.592 29.460 0.202 0.000 1.133 471 W HN 0.349 nan 8.180 nan 0.000 0.521 472 E N 0.438 120.751 120.200 0.189 0.000 2.106 472 E HA -0.133 4.224 4.350 0.012 0.000 0.192 472 E C 2.266 178.837 176.600 -0.048 0.000 0.984 472 E CA 1.367 57.790 56.400 0.037 0.000 0.806 472 E CB -0.665 29.081 29.700 0.076 0.000 0.750 472 E HN 0.260 nan 8.360 nan 0.000 0.458 473 A N 0.478 123.309 122.820 0.017 0.000 1.933 473 A HA -0.218 4.109 4.320 0.012 0.000 0.218 473 A C 2.149 179.711 177.584 -0.036 0.000 1.175 473 A CA 1.610 53.650 52.037 0.005 0.000 0.628 473 A CB -0.778 18.259 19.000 0.062 0.000 0.814 473 A HN 0.408 nan 8.150 nan 0.000 0.444 474 Y N 0.550 120.734 120.300 -0.193 0.000 2.133 474 Y HA -0.131 4.426 4.550 0.011 0.000 0.287 474 Y C 1.894 177.532 175.900 -0.436 0.000 1.134 474 Y CA 1.620 59.521 58.100 -0.330 0.000 1.133 474 Y CB -0.606 37.587 38.460 -0.445 0.000 0.987 474 Y HN 0.183 nan 8.280 nan 0.000 0.502 475 L N -0.414 120.250 121.223 -0.932 0.000 2.021 475 L HA -0.313 4.034 4.340 0.012 0.000 0.215 475 L C 2.637 179.222 176.870 -0.475 0.000 1.074 475 L CA 1.916 56.265 54.840 -0.818 0.000 0.760 475 L CB -1.013 40.745 42.059 -0.502 0.000 0.889 475 L HN 0.224 nan 8.230 nan 0.000 0.433 476 S N -0.939 114.583 115.700 -0.297 0.000 2.383 476 S HA -0.215 4.262 4.470 0.012 0.000 0.229 476 S C 2.071 176.558 174.600 -0.188 0.000 1.030 476 S CA 1.253 59.341 58.200 -0.187 0.000 1.002 476 S CB -0.247 62.886 63.200 -0.112 0.000 0.829 476 S HN 0.307 nan 8.310 nan 0.000 0.467 477 R N -0.065 120.305 120.500 -0.217 0.000 2.115 477 R HA 0.005 4.352 4.340 0.012 0.000 0.230 477 R C 0.348 176.529 176.300 -0.198 0.000 1.111 477 R CA 0.534 56.535 56.100 -0.166 0.000 0.976 477 R CB -0.185 30.045 30.300 -0.116 0.000 0.870 477 R HN 0.205 nan 8.270 nan 0.000 0.445 478 L N 0.000 121.030 121.223 -0.321 0.000 2.949 478 L HA 0.000 4.347 4.340 0.012 0.000 0.249 478 L CA 0.000 54.671 54.840 -0.281 0.000 0.813 478 L CB 0.000 41.811 42.059 -0.414 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502