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 2gp7_1_A DATA FIRST_RESID 235 DATA SEQUENCE NKIVSHLLVA EPEKIYAMPD PTVPDSDIKA LTTLCDLADR ELVVIIGWAK DATA SEQUENCE HIPGFSTLSL ADQMSLLQSA WMEILILGVV YRSLSFEDEL VYADDYIMDE DATA SEQUENCE DQSKLAGLLD LNNAILQLVK KYKSMKLEKE EFVTLKAIAL ANSDSMHIED DATA SEQUENCE VEAVQKLQDV LHEALQDYEA GQHMEDPRRA GKMLMTLPLL RQTSTKAVQH DATA SEQUENCE FYNIKLEGKV PMHKLFLEML EAKV 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 235 N HA 0.000 nan 4.740 nan 0.000 0.220 235 N C 0.000 175.552 175.510 0.070 0.000 1.280 235 N CA 0.000 53.101 53.050 0.086 0.000 0.885 235 N CB 0.000 38.567 38.487 0.133 0.000 1.341 236 K N 3.056 123.480 120.400 0.039 0.000 2.097 236 K HA -0.011 4.345 4.320 0.060 0.000 0.205 236 K C 1.800 178.403 176.600 0.006 0.000 1.050 236 K CA 1.314 57.625 56.287 0.040 0.000 0.938 236 K CB -0.437 32.050 32.500 -0.022 0.000 0.718 236 K HN 0.537 nan 8.250 nan 0.000 0.442 237 I N 0.963 121.500 120.570 -0.055 0.000 2.202 237 I HA -0.177 4.029 4.170 0.060 0.000 0.242 237 I C 2.445 178.572 176.117 0.016 0.000 1.091 237 I CA 1.005 62.261 61.300 -0.073 0.000 1.368 237 I CB -0.974 36.991 38.000 -0.058 0.000 1.058 237 I HN 0.100 nan 8.210 nan 0.000 0.410 238 V N 0.878 120.803 119.914 0.018 0.000 2.287 238 V HA -0.291 3.865 4.120 0.060 0.000 0.248 238 V C 2.698 178.811 176.094 0.031 0.000 1.053 238 V CA 2.142 64.439 62.300 -0.005 0.000 1.027 238 V CB -0.720 31.084 31.823 -0.031 0.000 0.646 238 V HN 0.377 nan 8.190 nan 0.000 0.447 239 S N -1.582 114.164 115.700 0.078 0.000 2.359 239 S HA -0.246 4.260 4.470 0.060 0.000 0.224 239 S C 1.836 176.496 174.600 0.100 0.000 1.035 239 S CA 1.566 59.819 58.200 0.088 0.000 1.018 239 S CB -0.531 62.736 63.200 0.111 0.000 0.876 239 S HN 0.677 nan 8.310 nan 0.000 0.448 240 H N 0.706 119.769 119.070 -0.013 0.000 2.353 240 H HA -0.080 4.512 4.556 0.060 0.000 0.298 240 H C 2.101 177.413 175.328 -0.027 0.000 1.103 240 H CA 1.531 57.566 56.048 -0.021 0.000 1.293 240 H CB -0.251 29.500 29.762 -0.018 0.000 1.372 240 H HN 0.292 nan 8.280 nan 0.000 0.501 241 L N 0.338 121.625 121.223 0.107 0.000 2.109 241 L HA -0.168 4.209 4.340 0.060 0.000 0.207 241 L C 2.616 179.513 176.870 0.045 0.000 1.086 241 L CA 0.482 55.360 54.840 0.065 0.000 0.760 241 L CB -0.269 41.809 42.059 0.033 0.000 0.910 241 L HN 0.208 nan 8.230 nan 0.000 0.437 242 L N -0.970 120.260 121.223 0.012 0.000 2.017 242 L HA -0.205 4.171 4.340 0.060 0.000 0.208 242 L C 2.529 179.398 176.870 -0.003 0.000 1.073 242 L CA 0.943 55.781 54.840 -0.003 0.000 0.745 242 L CB -0.535 41.522 42.059 -0.003 0.000 0.894 242 L HN 0.045 nan 8.230 nan 0.000 0.432 243 V N 0.102 120.003 119.914 -0.021 0.000 2.407 243 V HA -0.283 3.873 4.120 0.060 0.000 0.248 243 V C 2.585 178.636 176.094 -0.072 0.000 1.055 243 V CA 1.785 64.050 62.300 -0.059 0.000 1.049 243 V CB -0.846 30.910 31.823 -0.111 0.000 0.662 243 V HN 0.500 nan 8.190 nan 0.000 0.455 244 A N -0.477 122.317 122.820 -0.044 0.000 2.168 244 A HA -0.047 4.309 4.320 0.060 0.000 0.215 244 A C 1.206 178.880 177.584 0.149 0.000 1.152 244 A CA 0.298 52.325 52.037 -0.017 0.000 0.716 244 A CB -0.346 18.673 19.000 0.031 0.000 0.794 244 A HN 0.512 nan 8.150 nan 0.000 0.465 245 E N 1.466 121.723 120.200 0.095 0.000 2.480 245 E HA 0.247 4.633 4.350 0.060 0.000 0.258 245 E C -2.217 174.406 176.600 0.039 0.000 0.984 245 E CA -1.518 54.915 56.400 0.054 0.000 0.930 245 E CB 0.301 30.003 29.700 0.003 0.000 0.936 245 E HN 0.287 nan 8.360 nan 0.000 0.466 246 P HA 0.101 nan 4.420 nan 0.000 0.275 246 P C -0.684 176.617 177.300 0.001 0.000 1.266 246 P CA -0.386 62.726 63.100 0.021 0.000 0.793 246 P CB 0.458 32.154 31.700 -0.006 0.000 1.074 247 E N 0.436 120.641 120.200 0.008 0.000 2.373 247 E HA 0.082 4.468 4.350 0.060 0.000 0.263 247 E C -0.255 176.327 176.600 -0.029 0.000 1.073 247 E CA -0.557 55.846 56.400 0.005 0.000 0.894 247 E CB 0.482 30.197 29.700 0.025 0.000 1.008 247 E HN 0.181 nan 8.360 nan 0.000 0.420 248 K N 2.628 122.998 120.400 -0.051 0.000 2.436 248 K HA 0.160 4.517 4.320 0.060 0.000 0.275 248 K C -0.181 176.263 176.600 -0.260 0.000 0.999 248 K CA 0.148 56.336 56.287 -0.166 0.000 0.980 248 K CB 0.549 32.926 32.500 -0.205 0.000 0.919 248 K HN 0.422 nan 8.250 nan 0.000 0.484 249 I N 2.940 123.303 120.570 -0.345 0.000 2.693 249 I HA 0.320 4.526 4.170 0.060 0.000 0.303 249 I C -1.335 174.487 176.117 -0.491 0.000 1.025 249 I CA -1.058 60.076 61.300 -0.276 0.000 1.086 249 I CB 1.052 38.984 38.000 -0.114 0.000 1.268 249 I HN 0.549 nan 8.210 nan 0.000 0.440 250 Y N 4.330 124.633 120.300 0.004 0.000 2.393 250 Y HA 0.466 5.036 4.550 0.034 0.000 0.341 250 Y C 0.950 176.844 175.900 -0.011 0.000 0.988 250 Y CA -0.480 57.627 58.100 0.011 0.000 1.078 250 Y CB 2.047 40.516 38.460 0.015 0.000 1.203 250 Y HN 0.639 nan 8.280 nan 0.000 0.453 251 A N 2.781 125.675 122.820 0.123 0.000 1.898 251 A HA -0.091 4.265 4.320 0.060 0.000 0.216 251 A C 1.003 178.586 177.584 -0.001 0.000 1.181 251 A CA 0.962 52.989 52.037 -0.017 0.000 0.620 251 A CB -0.667 18.264 19.000 -0.115 0.000 0.819 251 A HN 0.937 nan 8.150 nan 0.000 0.442 252 M N -0.385 119.268 119.600 0.088 0.000 2.917 252 M HA -0.109 4.407 4.480 0.060 0.000 0.176 252 M C -2.331 173.984 176.300 0.025 0.000 1.181 252 M CA 0.097 55.434 55.300 0.062 0.000 0.723 252 M CB -1.638 30.989 32.600 0.046 0.000 1.207 252 M HN 0.332 nan 8.290 nan 0.000 0.761 253 P HA 0.164 nan 4.420 nan 0.000 0.274 253 P C -0.482 176.842 177.300 0.039 0.000 1.237 253 P CA -0.057 63.065 63.100 0.038 0.000 0.793 253 P CB 0.601 32.385 31.700 0.138 0.000 0.977 254 D N 1.431 121.848 120.400 0.028 0.000 2.325 254 D HA 0.141 4.817 4.640 0.060 0.000 0.251 254 D C -1.560 174.757 176.300 0.029 0.000 1.196 254 D CA -2.088 51.925 54.000 0.023 0.000 0.866 254 D CB 0.701 41.510 40.800 0.014 0.000 1.101 254 D HN 0.092 nan 8.370 nan 0.000 0.476 255 P HA -0.080 nan 4.420 nan 0.000 0.221 255 P C 1.273 178.584 177.300 0.018 0.000 1.150 255 P CA 1.017 64.132 63.100 0.024 0.000 0.800 255 P CB 0.049 31.760 31.700 0.019 0.000 0.787 256 T N -3.308 111.254 114.554 0.014 0.000 2.915 256 T HA -0.006 4.380 4.350 0.060 0.000 0.269 256 T C 0.790 175.497 174.700 0.012 0.000 1.071 256 T CA 0.473 62.579 62.100 0.011 0.000 1.132 256 T CB -1.035 67.838 68.868 0.008 0.000 0.878 256 T HN -0.169 nan 8.240 nan 0.000 0.479 257 V N 4.832 124.755 119.914 0.015 0.000 2.432 257 V HA 0.384 4.540 4.120 0.060 0.000 0.275 257 V C -1.996 174.110 176.094 0.020 0.000 1.043 257 V CA -2.226 60.083 62.300 0.015 0.000 0.925 257 V CB 1.018 32.849 31.823 0.014 0.000 0.985 257 V HN 0.356 nan 8.190 nan 0.000 0.466 258 P HA 0.153 nan 4.420 nan 0.000 0.274 258 P C -0.634 176.680 177.300 0.023 0.000 1.231 258 P CA -0.472 62.639 63.100 0.018 0.000 0.790 258 P CB 0.712 32.419 31.700 0.013 0.000 0.951 259 D N 0.921 121.336 120.400 0.024 0.000 2.342 259 D HA 0.154 4.830 4.640 0.060 0.000 0.260 259 D C 0.658 176.974 176.300 0.026 0.000 1.278 259 D CA 0.721 54.740 54.000 0.031 0.000 0.910 259 D CB 0.167 40.981 40.800 0.024 0.000 1.079 259 D HN 0.352 nan 8.370 nan 0.000 0.496 260 S N 1.014 116.732 115.700 0.031 0.000 2.740 260 S HA 0.294 4.800 4.470 0.060 0.000 0.300 260 S C 0.863 175.482 174.600 0.031 0.000 1.147 260 S CA -0.772 57.443 58.200 0.024 0.000 0.871 260 S CB 1.913 65.124 63.200 0.018 0.000 1.173 260 S HN 0.250 nan 8.310 nan 0.000 0.510 261 D N 0.478 120.892 120.400 0.023 0.000 2.219 261 D HA -0.100 4.576 4.640 0.060 0.000 0.205 261 D C 1.600 177.916 176.300 0.027 0.000 0.970 261 D CA 0.843 54.858 54.000 0.026 0.000 0.851 261 D CB -0.297 40.513 40.800 0.016 0.000 0.943 261 D HN 0.459 nan 8.370 nan 0.000 0.488 262 I N 0.462 121.045 120.570 0.021 0.000 2.480 262 I HA -0.082 4.124 4.170 0.060 0.000 0.251 262 I C 2.462 178.590 176.117 0.019 0.000 1.124 262 I CA 0.385 61.694 61.300 0.016 0.000 1.444 262 I CB -0.616 37.388 38.000 0.007 0.000 1.098 262 I HN 0.061 nan 8.210 nan 0.000 0.428 263 K N 1.770 122.184 120.400 0.024 0.000 2.009 263 K HA -0.200 4.156 4.320 0.060 0.000 0.210 263 K C 2.218 178.836 176.600 0.030 0.000 1.049 263 K CA 1.854 58.157 56.287 0.026 0.000 0.929 263 K CB 0.007 32.532 32.500 0.042 0.000 0.714 263 K HN 0.207 nan 8.250 nan 0.000 0.440 264 A N 1.494 124.356 122.820 0.070 0.000 1.865 264 A HA -0.168 4.188 4.320 0.060 0.000 0.217 264 A C 2.213 179.810 177.584 0.022 0.000 1.191 264 A CA 1.655 53.758 52.037 0.110 0.000 0.623 264 A CB -0.736 18.354 19.000 0.150 0.000 0.826 264 A HN 0.353 nan 8.150 nan 0.000 0.444 265 L N -0.872 120.379 121.223 0.046 0.000 2.093 265 L HA -0.146 4.230 4.340 0.060 0.000 0.208 265 L C 2.790 179.690 176.870 0.051 0.000 1.085 265 L CA 1.664 56.558 54.840 0.090 0.000 0.755 265 L CB -0.920 41.194 42.059 0.091 0.000 0.904 265 L HN 0.357 nan 8.230 nan 0.000 0.435 266 T N -1.148 113.408 114.554 0.004 0.000 2.708 266 T HA -0.182 4.205 4.350 0.060 0.000 0.266 266 T C 1.920 176.565 174.700 -0.091 0.000 1.037 266 T CA 1.951 64.033 62.100 -0.031 0.000 1.146 266 T CB -0.340 68.512 68.868 -0.027 0.000 0.865 266 T HN 0.341 nan 8.240 nan 0.000 0.435 267 T N 2.491 116.963 114.554 -0.136 0.000 2.684 267 T HA -0.003 4.383 4.350 0.060 0.000 0.267 267 T C 1.983 176.481 174.700 -0.338 0.000 1.036 267 T CA 0.996 62.941 62.100 -0.259 0.000 1.148 267 T CB -0.498 68.127 68.868 -0.405 0.000 0.863 267 T HN 0.240 nan 8.240 nan 0.000 0.436 268 L N 0.227 121.253 121.223 -0.328 0.000 2.141 268 L HA -0.073 4.304 4.340 0.060 0.000 0.209 268 L C 2.791 179.441 176.870 -0.367 0.000 1.094 268 L CA 0.779 55.418 54.840 -0.336 0.000 0.763 268 L CB -0.524 41.400 42.059 -0.225 0.000 0.908 268 L HN 0.396 nan 8.230 nan 0.000 0.437 269 C N -0.593 118.508 119.300 -0.331 0.000 2.457 269 C HA -0.132 4.364 4.460 0.060 0.000 0.278 269 C C 2.470 177.176 174.990 -0.473 0.000 1.309 269 C CA 0.688 59.345 59.018 -0.601 0.000 1.735 269 C CB -0.599 26.956 27.740 -0.307 0.000 1.992 269 C HN 0.566 nan 8.230 nan 0.000 0.493 270 D N 0.658 120.931 120.400 -0.212 0.000 2.117 270 D HA -0.135 4.541 4.640 0.060 0.000 0.197 270 D C 1.948 178.150 176.300 -0.165 0.000 0.987 270 D CA 0.909 54.863 54.000 -0.077 0.000 0.829 270 D CB -0.211 40.579 40.800 -0.017 0.000 0.961 270 D HN 0.283 nan 8.370 nan 0.000 0.460 271 L N 0.356 121.454 121.223 -0.209 0.000 2.046 271 L HA 0.047 4.423 4.340 0.060 0.000 0.208 271 L C 2.160 178.931 176.870 -0.165 0.000 1.077 271 L CA 2.098 56.836 54.840 -0.170 0.000 0.747 271 L CB -1.041 40.912 42.059 -0.176 0.000 0.896 271 L HN 0.076 nan 8.230 nan 0.000 0.432 272 A N -0.729 121.932 122.820 -0.265 0.000 1.877 272 A HA -0.301 4.055 4.320 0.060 0.000 0.216 272 A C 2.087 179.583 177.584 -0.147 0.000 1.186 272 A CA 1.951 53.852 52.037 -0.225 0.000 0.620 272 A CB -1.165 17.522 19.000 -0.522 0.000 0.822 272 A HN 0.586 nan 8.150 nan 0.000 0.443 273 D N -0.925 119.332 120.400 -0.238 0.000 2.116 273 D HA -0.187 4.489 4.640 0.060 0.000 0.193 273 D C 2.217 178.466 176.300 -0.086 0.000 0.998 273 D CA 1.716 55.660 54.000 -0.094 0.000 0.836 273 D CB -0.052 40.697 40.800 -0.085 0.000 0.951 273 D HN 0.439 nan 8.370 nan 0.000 0.449 274 R N -0.056 120.379 120.500 -0.109 0.000 2.115 274 R HA -0.030 4.346 4.340 0.060 0.000 0.226 274 R C 2.194 178.467 176.300 -0.045 0.000 1.100 274 R CA 0.747 56.797 56.100 -0.083 0.000 0.980 274 R CB -0.070 30.178 30.300 -0.088 0.000 0.875 274 R HN 0.273 nan 8.270 nan 0.000 0.445 275 E N 1.067 121.246 120.200 -0.036 0.000 2.085 275 E HA -0.190 4.197 4.350 0.060 0.000 0.194 275 E C 2.092 178.707 176.600 0.024 0.000 0.994 275 E CA 1.012 57.409 56.400 -0.004 0.000 0.801 275 E CB -0.115 29.599 29.700 0.022 0.000 0.743 275 E HN 0.345 nan 8.360 nan 0.000 0.453 276 L N 0.303 121.542 121.223 0.027 0.000 2.017 276 L HA -0.185 4.191 4.340 0.060 0.000 0.208 276 L C 2.599 179.480 176.870 0.017 0.000 1.073 276 L CA 0.763 55.618 54.840 0.024 0.000 0.745 276 L CB -0.461 41.561 42.059 -0.061 0.000 0.894 276 L HN -0.005 nan 8.230 nan 0.000 0.432 277 V N -0.583 119.329 119.914 -0.004 0.000 2.278 277 V HA -0.323 3.833 4.120 0.060 0.000 0.251 277 V C 2.407 178.523 176.094 0.038 0.000 1.062 277 V CA 1.876 64.179 62.300 0.005 0.000 1.038 277 V CB -0.377 31.438 31.823 -0.013 0.000 0.646 277 V HN 0.220 nan 8.190 nan 0.000 0.447 278 V N -0.524 119.413 119.914 0.039 0.000 2.295 278 V HA -0.259 3.897 4.120 0.060 0.000 0.246 278 V C 2.137 178.305 176.094 0.124 0.000 1.049 278 V CA 2.300 64.638 62.300 0.063 0.000 1.024 278 V CB -0.432 31.404 31.823 0.022 0.000 0.648 278 V HN 0.448 nan 8.190 nan 0.000 0.447 279 I N -0.492 120.144 120.570 0.111 0.000 2.226 279 I HA -0.253 3.953 4.170 0.060 0.000 0.245 279 I C 2.237 178.522 176.117 0.281 0.000 1.100 279 I CA 1.728 63.153 61.300 0.209 0.000 1.374 279 I CB -0.252 37.841 38.000 0.156 0.000 1.057 279 I HN 0.235 nan 8.210 nan 0.000 0.413 280 I N 0.445 121.106 120.570 0.152 0.000 2.226 280 I HA -0.236 3.970 4.170 0.060 0.000 0.245 280 I C 2.636 178.791 176.117 0.064 0.000 1.100 280 I CA 1.690 63.048 61.300 0.098 0.000 1.374 280 I CB -0.916 37.121 38.000 0.062 0.000 1.057 280 I HN 0.276 nan 8.210 nan 0.000 0.413 281 G N 0.068 108.918 108.800 0.085 0.000 2.418 281 G HA2 -0.304 3.692 3.960 0.060 0.000 0.217 281 G HA3 -0.304 3.692 3.960 0.060 0.000 0.217 281 G C 1.417 176.363 174.900 0.077 0.000 1.158 281 G CA 0.566 45.705 45.100 0.063 0.000 0.771 281 G HN 0.580 nan 8.290 nan 0.000 0.545 282 W N 1.906 123.196 121.300 -0.018 0.000 2.358 282 W HA 0.100 4.799 4.660 0.065 0.000 0.303 282 W C 2.554 179.007 176.519 -0.109 0.000 1.208 282 W CA 1.991 59.340 57.345 0.007 0.000 1.274 282 W CB -0.246 29.195 29.460 -0.033 0.000 1.138 282 W HN 0.228 nan 8.180 nan 0.000 0.515 283 A N 0.790 123.279 122.820 -0.551 0.000 1.986 283 A HA -0.263 4.093 4.320 0.060 0.000 0.220 283 A C 1.898 178.878 177.584 -1.007 0.000 1.171 283 A CA 2.131 53.448 52.037 -1.200 0.000 0.640 283 A CB -0.787 17.566 19.000 -1.078 0.000 0.811 283 A HN 0.441 nan 8.150 nan 0.000 0.451 284 K N -1.097 118.993 120.400 -0.516 0.000 2.283 284 K HA -0.096 4.260 4.320 0.060 0.000 0.202 284 K C 1.298 177.670 176.600 -0.379 0.000 1.048 284 K CA 1.142 57.246 56.287 -0.305 0.000 0.948 284 K CB -0.130 32.178 32.500 -0.321 0.000 0.742 284 K HN 0.637 nan 8.250 nan 0.000 0.458 285 H N -0.349 118.547 119.070 -0.289 0.000 2.539 285 H HA 0.141 4.733 4.556 0.060 0.000 0.269 285 H C 0.106 175.285 175.328 -0.248 0.000 0.980 285 H CA 0.162 56.082 56.048 -0.214 0.000 1.152 285 H CB 0.085 29.737 29.762 -0.184 0.000 1.407 285 H HN 0.071 nan 8.280 nan 0.000 0.564 286 I N 3.708 124.082 120.570 -0.328 0.000 2.452 286 I HA 0.067 4.273 4.170 0.060 0.000 0.287 286 I C -2.026 174.053 176.117 -0.065 0.000 1.079 286 I CA -1.759 59.386 61.300 -0.259 0.000 1.387 286 I CB 0.661 38.408 38.000 -0.422 0.000 1.404 286 I HN -0.230 nan 8.210 nan 0.000 0.522 287 P HA -0.010 nan 4.420 nan 0.000 0.261 287 P C 0.901 178.205 177.300 0.007 0.000 1.183 287 P CA 0.852 63.944 63.100 -0.012 0.000 0.761 287 P CB 0.568 32.222 31.700 -0.076 0.000 0.785 288 G N 2.704 111.516 108.800 0.019 0.000 2.268 288 G HA2 -0.381 3.615 3.960 0.060 0.000 0.240 288 G HA3 -0.381 3.615 3.960 0.060 0.000 0.240 288 G C 0.858 175.771 174.900 0.022 0.000 1.010 288 G CA 0.223 45.330 45.100 0.012 0.000 0.618 288 G HN 0.499 nan 8.290 nan 0.000 0.516 289 F N 3.042 122.938 119.950 -0.090 0.000 2.102 289 F HA 0.014 4.578 4.527 0.062 0.000 0.298 289 F C 2.751 178.499 175.800 -0.086 0.000 1.105 289 F CA 2.732 60.673 58.000 -0.099 0.000 1.239 289 F CB -0.217 38.690 39.000 -0.155 0.000 0.991 289 F HN 0.430 nan 8.300 nan 0.000 0.474 290 S N -1.658 114.070 115.700 0.047 0.000 2.607 290 S HA -0.069 4.437 4.470 0.060 0.000 0.224 290 S C 1.525 176.065 174.600 -0.099 0.000 0.969 290 S CA 0.965 59.136 58.200 -0.048 0.000 0.927 290 S CB -0.952 62.264 63.200 0.027 0.000 0.772 290 S HN 0.399 nan 8.310 nan 0.000 0.533 291 T N 2.480 116.978 114.554 -0.094 0.000 3.023 291 T HA 0.262 4.648 4.350 0.060 0.000 0.266 291 T C 0.711 175.340 174.700 -0.119 0.000 1.093 291 T CA 0.205 62.254 62.100 -0.084 0.000 1.129 291 T CB -0.362 68.472 68.868 -0.056 0.000 0.899 291 T HN 0.369 nan 8.240 nan 0.000 0.491 292 L N 2.386 123.492 121.223 -0.195 0.000 2.473 292 L HA 0.181 4.557 4.340 0.060 0.000 0.268 292 L C 0.981 177.742 176.870 -0.182 0.000 1.215 292 L CA -0.727 53.987 54.840 -0.210 0.000 0.823 292 L CB 0.009 41.870 42.059 -0.331 0.000 1.099 292 L HN 0.206 nan 8.230 nan 0.000 0.483 293 S N 0.839 116.457 115.700 -0.136 0.000 2.563 293 S HA 0.079 4.586 4.470 0.060 0.000 0.284 293 S C 1.171 175.695 174.600 -0.126 0.000 1.331 293 S CA -0.644 57.493 58.200 -0.105 0.000 1.047 293 S CB 0.508 63.664 63.200 -0.073 0.000 0.859 293 S HN 0.531 nan 8.310 nan 0.000 0.514 294 L N 1.730 122.897 121.223 -0.093 0.000 2.081 294 L HA -0.196 4.180 4.340 0.060 0.000 0.212 294 L C 2.962 179.794 176.870 -0.064 0.000 1.080 294 L CA 1.655 56.448 54.840 -0.079 0.000 0.754 294 L CB -1.190 40.840 42.059 -0.049 0.000 0.893 294 L HN 0.948 nan 8.230 nan 0.000 0.433 295 A N 0.121 122.909 122.820 -0.053 0.000 1.865 295 A HA -0.253 4.103 4.320 0.060 0.000 0.217 295 A C 1.968 179.533 177.584 -0.032 0.000 1.191 295 A CA 2.210 54.226 52.037 -0.035 0.000 0.623 295 A CB -0.580 18.403 19.000 -0.028 0.000 0.826 295 A HN 0.355 nan 8.150 nan 0.000 0.444 296 D N -0.705 119.659 120.400 -0.059 0.000 2.144 296 D HA -0.107 4.569 4.640 0.060 0.000 0.200 296 D C 2.212 178.452 176.300 -0.101 0.000 0.978 296 D CA 1.188 55.150 54.000 -0.063 0.000 0.833 296 D CB -0.424 40.322 40.800 -0.089 0.000 0.961 296 D HN 0.608 nan 8.370 nan 0.000 0.470 297 Q N -0.173 119.506 119.800 -0.203 0.000 2.061 297 Q HA -0.155 4.221 4.340 0.060 0.000 0.204 297 Q C 2.198 178.228 176.000 0.050 0.000 0.984 297 Q CA 1.116 56.751 55.803 -0.281 0.000 0.846 297 Q CB -0.134 28.390 28.738 -0.357 0.000 0.902 297 Q HN 0.303 nan 8.270 nan 0.000 0.421 298 M N -0.239 119.383 119.600 0.038 0.000 2.200 298 M HA -0.139 4.377 4.480 0.060 0.000 0.265 298 M C 1.998 178.360 176.300 0.103 0.000 1.066 298 M CA 1.174 56.521 55.300 0.078 0.000 1.127 298 M CB 0.184 32.803 32.600 0.032 0.000 1.379 298 M HN 0.055 nan 8.290 nan 0.000 0.420 299 S N 0.969 116.720 115.700 0.085 0.000 2.368 299 S HA -0.100 4.407 4.470 0.060 0.000 0.225 299 S C 1.729 176.419 174.600 0.150 0.000 1.030 299 S CA 1.204 59.478 58.200 0.123 0.000 0.999 299 S CB -0.410 62.860 63.200 0.116 0.000 0.844 299 S HN 0.484 nan 8.310 nan 0.000 0.459 300 L N 0.757 122.071 121.223 0.151 0.000 2.056 300 L HA -0.066 4.310 4.340 0.060 0.000 0.207 300 L C 2.290 179.305 176.870 0.241 0.000 1.078 300 L CA 1.032 55.986 54.840 0.190 0.000 0.749 300 L CB -0.649 41.554 42.059 0.240 0.000 0.901 300 L HN 0.280 nan 8.230 nan 0.000 0.433 301 L N -0.520 120.869 121.223 0.278 0.000 2.046 301 L HA -0.235 4.141 4.340 0.060 0.000 0.208 301 L C 2.730 179.818 176.870 0.363 0.000 1.077 301 L CA 1.347 56.365 54.840 0.297 0.000 0.747 301 L CB -0.418 41.795 42.059 0.257 0.000 0.896 301 L HN 0.321 nan 8.230 nan 0.000 0.432 302 Q N -1.035 118.938 119.800 0.289 0.000 2.226 302 Q HA -0.165 4.211 4.340 0.060 0.000 0.204 302 Q C 2.303 178.549 176.000 0.411 0.000 0.975 302 Q CA 1.541 57.551 55.803 0.344 0.000 0.866 302 Q CB 0.015 28.872 28.738 0.197 0.000 0.915 302 Q HN 0.416 nan 8.270 nan 0.000 0.440 303 S N -0.332 115.526 115.700 0.263 0.000 2.421 303 S HA 0.063 4.569 4.470 0.060 0.000 0.224 303 S C 1.678 176.310 174.600 0.054 0.000 1.035 303 S CA 0.755 59.039 58.200 0.140 0.000 0.953 303 S CB 0.250 63.511 63.200 0.102 0.000 0.810 303 S HN 0.435 nan 8.310 nan 0.000 0.497 304 A N 1.191 124.083 122.820 0.120 0.000 2.252 304 A HA 0.148 4.504 4.320 0.060 0.000 0.213 304 A C 1.758 179.365 177.584 0.039 0.000 1.188 304 A CA -0.114 51.958 52.037 0.058 0.000 0.863 304 A CB -0.586 18.488 19.000 0.123 0.000 0.893 304 A HN 0.773 nan 8.150 nan 0.000 0.495 305 W N -0.710 120.636 121.300 0.077 0.000 2.321 305 W HA -0.272 4.422 4.660 0.056 0.000 0.306 305 W C 1.453 178.007 176.519 0.058 0.000 1.217 305 W CA 1.765 59.152 57.345 0.071 0.000 1.257 305 W CB -1.082 28.423 29.460 0.075 0.000 1.145 305 W HN 0.349 nan 8.180 nan 0.000 0.509 306 M N 1.889 121.008 119.600 -0.802 0.000 2.229 306 M HA -0.079 4.437 4.480 0.060 0.000 0.264 306 M C 2.068 178.224 176.300 -0.239 0.000 1.063 306 M CA 1.870 56.770 55.300 -0.666 0.000 1.114 306 M CB -0.681 31.305 32.600 -1.023 0.000 1.387 306 M HN 0.045 nan 8.290 nan 0.000 0.420 307 E N -0.126 119.960 120.200 -0.190 0.000 2.051 307 E HA -0.202 4.184 4.350 0.060 0.000 0.192 307 E C 2.020 178.603 176.600 -0.028 0.000 0.991 307 E CA 1.828 58.184 56.400 -0.073 0.000 0.799 307 E CB -0.367 29.306 29.700 -0.046 0.000 0.748 307 E HN 0.551 nan 8.360 nan 0.000 0.449 308 I N 1.031 121.587 120.570 -0.023 0.000 2.226 308 I HA -0.271 3.935 4.170 0.060 0.000 0.245 308 I C 2.536 178.624 176.117 -0.048 0.000 1.100 308 I CA 0.723 61.986 61.300 -0.062 0.000 1.374 308 I CB -0.130 37.827 38.000 -0.073 0.000 1.057 308 I HN 0.130 nan 8.210 nan 0.000 0.413 309 L N 0.594 121.827 121.223 0.016 0.000 1.994 309 L HA -0.235 4.141 4.340 0.060 0.000 0.208 309 L C 2.498 179.384 176.870 0.025 0.000 1.071 309 L CA 1.756 56.625 54.840 0.047 0.000 0.745 309 L CB -0.166 41.975 42.059 0.136 0.000 0.892 309 L HN 0.115 nan 8.230 nan 0.000 0.431 310 I N -0.869 119.710 120.570 0.015 0.000 2.226 310 I HA -0.315 3.891 4.170 0.060 0.000 0.245 310 I C 2.333 178.463 176.117 0.021 0.000 1.100 310 I CA 0.939 62.242 61.300 0.004 0.000 1.374 310 I CB -0.192 37.813 38.000 0.008 0.000 1.057 310 I HN 0.294 nan 8.210 nan 0.000 0.413 311 L N 0.926 122.189 121.223 0.067 0.000 2.079 311 L HA -0.134 4.242 4.340 0.060 0.000 0.210 311 L C 2.366 179.370 176.870 0.223 0.000 1.081 311 L CA 2.090 57.027 54.840 0.162 0.000 0.752 311 L CB -1.288 40.874 42.059 0.173 0.000 0.896 311 L HN 0.230 nan 8.230 nan 0.000 0.433 312 G N -1.465 107.441 108.800 0.176 0.000 2.421 312 G HA2 -0.214 3.782 3.960 0.060 0.000 0.216 312 G HA3 -0.214 3.782 3.960 0.060 0.000 0.216 312 G C 1.591 176.472 174.900 -0.032 0.000 1.171 312 G CA 1.069 46.256 45.100 0.146 0.000 0.775 312 G HN 0.304 nan 8.290 nan 0.000 0.543 313 V N 0.533 120.396 119.914 -0.085 0.000 2.287 313 V HA -0.199 3.957 4.120 0.060 0.000 0.248 313 V C 3.035 179.007 176.094 -0.204 0.000 1.053 313 V CA 1.609 63.779 62.300 -0.217 0.000 1.027 313 V CB -0.601 30.977 31.823 -0.409 0.000 0.646 313 V HN 0.246 nan 8.190 nan 0.000 0.447 314 V N -1.048 118.792 119.914 -0.124 0.000 2.255 314 V HA -0.317 3.839 4.120 0.060 0.000 0.247 314 V C 2.209 178.217 176.094 -0.143 0.000 1.051 314 V CA 2.600 64.854 62.300 -0.076 0.000 1.018 314 V CB -0.780 31.080 31.823 0.061 0.000 0.641 314 V HN 0.625 nan 8.190 nan 0.000 0.445 315 Y N 1.209 121.271 120.300 -0.396 0.000 2.128 315 Y HA -0.234 4.352 4.550 0.060 0.000 0.284 315 Y C 2.714 178.383 175.900 -0.386 0.000 1.154 315 Y CA 1.781 59.505 58.100 -0.627 0.000 1.149 315 Y CB -0.269 37.241 38.460 -1.585 0.000 0.976 315 Y HN 0.105 nan 8.280 nan 0.000 0.505 316 R N -0.743 119.582 120.500 -0.291 0.000 2.200 316 R HA -0.113 4.263 4.340 0.060 0.000 0.234 316 R C 1.843 178.026 176.300 -0.196 0.000 1.127 316 R CA 1.370 57.334 56.100 -0.226 0.000 0.989 316 R CB -0.326 29.877 30.300 -0.162 0.000 0.869 316 R HN 0.243 nan 8.270 nan 0.000 0.459 317 S N 0.582 116.159 115.700 -0.204 0.000 2.575 317 S HA 0.142 4.648 4.470 0.060 0.000 0.215 317 S C 1.675 176.294 174.600 0.031 0.000 0.966 317 S CA -0.055 58.082 58.200 -0.105 0.000 0.911 317 S CB 0.174 63.279 63.200 -0.157 0.000 0.780 317 S HN 0.197 nan 8.310 nan 0.000 0.514 318 L N 1.874 123.032 121.223 -0.108 0.000 2.042 318 L HA -0.109 4.268 4.340 0.060 0.000 0.210 318 L C 2.359 179.200 176.870 -0.048 0.000 1.076 318 L CA 1.433 56.204 54.840 -0.115 0.000 0.749 318 L CB -0.603 41.282 42.059 -0.290 0.000 0.893 318 L HN 0.415 nan 8.230 nan 0.000 0.432 319 S N -1.584 114.093 115.700 -0.039 0.000 2.631 319 S HA 0.139 4.645 4.470 0.060 0.000 0.217 319 S C 0.260 174.696 174.600 -0.273 0.000 0.958 319 S CA -0.409 57.700 58.200 -0.153 0.000 0.920 319 S CB -0.367 62.692 63.200 -0.236 0.000 0.776 319 S HN 0.060 nan 8.310 nan 0.000 0.517 320 F N 1.615 121.513 119.950 -0.087 0.000 2.509 320 F HA 0.608 5.171 4.527 0.060 0.000 0.334 320 F C 0.581 176.350 175.800 -0.052 0.000 1.060 320 F CA -1.141 56.821 58.000 -0.063 0.000 0.997 320 F CB 0.951 39.913 39.000 -0.064 0.000 1.271 320 F HN -0.034 nan 8.300 nan 0.000 0.488 321 E N 1.151 121.440 120.200 0.148 0.000 2.145 321 E HA 0.196 4.582 4.350 0.060 0.000 0.262 321 E C -1.012 175.631 176.600 0.071 0.000 0.883 321 E CA -0.244 56.198 56.400 0.071 0.000 0.748 321 E CB 1.236 30.953 29.700 0.028 0.000 1.140 321 E HN 0.555 nan 8.360 nan 0.000 0.417 322 D N 1.741 122.169 120.400 0.047 0.000 3.012 322 D HA -0.190 4.487 4.640 0.060 0.000 0.222 322 D C -0.359 175.956 176.300 0.025 0.000 1.167 322 D CA 1.299 55.316 54.000 0.028 0.000 0.854 322 D CB -0.691 40.122 40.800 0.021 0.000 1.107 322 D HN 0.526 nan 8.370 nan 0.000 0.421 323 E N -0.539 119.680 120.200 0.030 0.000 2.293 323 E HA 0.590 4.976 4.350 0.060 0.000 0.270 323 E C -0.239 176.307 176.600 -0.090 0.000 0.879 323 E CA -0.775 55.617 56.400 -0.013 0.000 0.756 323 E CB 2.031 31.737 29.700 0.010 0.000 1.208 323 E HN -0.015 nan 8.360 nan 0.000 0.428 324 L N 2.690 123.848 121.223 -0.110 0.000 2.294 324 L HA 0.341 4.717 4.340 0.060 0.000 0.283 324 L C -0.460 176.279 176.870 -0.218 0.000 1.015 324 L CA -0.886 53.846 54.840 -0.180 0.000 0.831 324 L CB 1.500 43.477 42.059 -0.137 0.000 1.217 324 L HN 0.314 nan 8.230 nan 0.000 0.420 325 V N 4.384 124.084 119.914 -0.358 0.000 2.149 325 V HA -0.036 4.120 4.120 0.060 0.000 0.245 325 V C 0.834 176.821 176.094 -0.179 0.000 1.349 325 V CA 0.099 62.202 62.300 -0.328 0.000 1.289 325 V CB -0.802 30.718 31.823 -0.505 0.000 1.401 325 V HN 0.648 nan 8.190 nan 0.000 0.501 326 Y N 2.333 122.606 120.300 -0.046 0.000 2.224 326 Y HA 0.103 4.683 4.550 0.051 0.000 0.289 326 Y C 1.392 177.286 175.900 -0.010 0.000 1.146 326 Y CA 1.420 59.528 58.100 0.014 0.000 1.182 326 Y CB 0.250 38.783 38.460 0.121 0.000 0.983 326 Y HN 0.639 nan 8.280 nan 0.000 0.524 327 A N -1.418 121.499 122.820 0.161 0.000 2.599 327 A HA 0.369 4.726 4.320 0.060 0.000 0.290 327 A C -0.147 177.458 177.584 0.035 0.000 1.101 327 A CA -0.459 51.602 52.037 0.041 0.000 0.674 327 A CB 0.352 19.385 19.000 0.054 0.000 1.277 327 A HN -0.007 nan 8.150 nan 0.000 0.419 328 D N 0.561 120.961 120.400 -0.002 0.000 2.218 328 D HA -0.101 4.575 4.640 0.060 0.000 0.204 328 D C 0.761 177.151 176.300 0.150 0.000 0.976 328 D CA 1.968 56.011 54.000 0.072 0.000 0.853 328 D CB 0.102 40.978 40.800 0.127 0.000 0.939 328 D HN 0.674 nan 8.370 nan 0.000 0.481 329 D N -1.621 118.919 120.400 0.234 0.000 2.368 329 D HA -0.092 4.584 4.640 0.060 0.000 0.218 329 D C -0.413 176.032 176.300 0.241 0.000 1.112 329 D CA -0.441 53.692 54.000 0.223 0.000 0.834 329 D CB -0.532 40.427 40.800 0.267 0.000 0.953 329 D HN 0.146 nan 8.370 nan 0.000 0.505 330 Y N 0.872 121.202 120.300 0.050 0.000 2.520 330 Y HA 0.343 4.914 4.550 0.035 0.000 0.339 330 Y C -1.112 174.811 175.900 0.037 0.000 1.113 330 Y CA -0.843 57.281 58.100 0.038 0.000 1.255 330 Y CB 0.352 38.836 38.460 0.040 0.000 1.099 330 Y HN -0.146 nan 8.280 nan 0.000 0.628 331 I N 5.629 126.098 120.570 -0.168 0.000 2.321 331 I HA 0.402 4.608 4.170 0.060 0.000 0.291 331 I C -0.284 175.715 176.117 -0.198 0.000 0.998 331 I CA -0.675 60.525 61.300 -0.166 0.000 1.227 331 I CB 1.129 39.006 38.000 -0.204 0.000 1.368 331 I HN 0.389 nan 8.210 nan 0.000 0.466 332 M N 4.300 123.850 119.600 -0.083 0.000 2.227 332 M HA 0.535 5.051 4.480 0.060 0.000 0.335 332 M C -1.090 175.197 176.300 -0.022 0.000 1.053 332 M CA -0.858 54.400 55.300 -0.070 0.000 0.973 332 M CB 1.559 34.145 32.600 -0.024 0.000 1.623 332 M HN 0.432 nan 8.290 nan 0.000 0.434 333 D N 1.131 121.512 120.400 -0.032 0.000 2.506 333 D HA 0.158 4.834 4.640 0.060 0.000 0.272 333 D C 0.614 176.915 176.300 0.001 0.000 1.214 333 D CA -0.494 53.500 54.000 -0.009 0.000 1.067 333 D CB 0.724 41.519 40.800 -0.008 0.000 1.117 333 D HN 0.807 nan 8.370 nan 0.000 0.578 334 E N -0.839 119.364 120.200 0.005 0.000 2.058 334 E HA -0.241 4.145 4.350 0.060 0.000 0.194 334 E C 1.008 177.610 176.600 0.004 0.000 0.997 334 E CA 1.414 57.818 56.400 0.006 0.000 0.801 334 E CB 0.024 29.728 29.700 0.005 0.000 0.746 334 E HN 0.397 nan 8.360 nan 0.000 0.450 335 D N 0.158 120.558 120.400 -0.001 0.000 2.117 335 D HA -0.157 4.519 4.640 0.060 0.000 0.197 335 D C 2.007 178.305 176.300 -0.004 0.000 0.987 335 D CA 0.977 54.976 54.000 -0.002 0.000 0.829 335 D CB -0.211 40.586 40.800 -0.004 0.000 0.961 335 D HN 0.304 nan 8.370 nan 0.000 0.460 336 Q N 0.229 120.022 119.800 -0.011 0.000 2.119 336 Q HA -0.068 4.309 4.340 0.060 0.000 0.201 336 Q C 2.308 178.311 176.000 0.004 0.000 0.972 336 Q CA 1.088 56.881 55.803 -0.016 0.000 0.847 336 Q CB 0.030 28.736 28.738 -0.053 0.000 0.903 336 Q HN 0.109 nan 8.270 nan 0.000 0.433 337 S N 0.894 116.602 115.700 0.014 0.000 2.359 337 S HA -0.168 4.338 4.470 0.060 0.000 0.224 337 S C 1.727 176.336 174.600 0.015 0.000 1.035 337 S CA 1.187 59.403 58.200 0.026 0.000 1.018 337 S CB -0.125 63.094 63.200 0.032 0.000 0.876 337 S HN 0.278 nan 8.310 nan 0.000 0.448 338 K N 0.653 121.059 120.400 0.010 0.000 2.009 338 K HA -0.137 4.219 4.320 0.060 0.000 0.210 338 K C 2.166 178.773 176.600 0.012 0.000 1.049 338 K CA 1.399 57.691 56.287 0.008 0.000 0.929 338 K CB -0.579 31.924 32.500 0.006 0.000 0.714 338 K HN 0.204 nan 8.250 nan 0.000 0.440 339 L N 1.313 122.543 121.223 0.011 0.000 1.997 339 L HA -0.203 4.173 4.340 0.060 0.000 0.216 339 L C 2.040 178.922 176.870 0.020 0.000 1.074 339 L CA 2.304 57.152 54.840 0.013 0.000 0.763 339 L CB -1.051 41.015 42.059 0.011 0.000 0.890 339 L HN 0.167 nan 8.230 nan 0.000 0.434 340 A N -1.176 121.659 122.820 0.026 0.000 2.209 340 A HA 0.330 4.687 4.320 0.060 0.000 0.212 340 A C 1.742 179.350 177.584 0.039 0.000 1.158 340 A CA 0.898 52.956 52.037 0.035 0.000 0.742 340 A CB -1.145 17.882 19.000 0.044 0.000 0.790 340 A HN 1.243 nan 8.150 nan 0.000 0.472 341 G N -1.567 107.253 108.800 0.035 0.000 2.137 341 G HA2 -0.212 3.785 3.960 0.060 0.000 0.237 341 G HA3 -0.212 3.785 3.960 0.060 0.000 0.237 341 G C 0.366 175.290 174.900 0.041 0.000 1.002 341 G CA 0.405 45.538 45.100 0.056 0.000 0.702 341 G HN 0.582 nan 8.290 nan 0.000 0.515 342 L N -0.560 120.647 121.223 -0.027 0.000 2.959 342 L HA 0.369 4.746 4.340 0.060 0.000 0.259 342 L C 2.268 179.090 176.870 -0.081 0.000 1.185 342 L CA -0.204 54.556 54.840 -0.133 0.000 0.998 342 L CB 0.268 42.287 42.059 -0.066 0.000 1.337 342 L HN 0.232 nan 8.230 nan 0.000 0.555 343 L N 0.371 121.570 121.223 -0.039 0.000 2.012 343 L HA -0.217 4.159 4.340 0.060 0.000 0.210 343 L C 1.906 178.759 176.870 -0.029 0.000 1.073 343 L CA 2.088 56.917 54.840 -0.019 0.000 0.748 343 L CB -0.222 41.833 42.059 -0.007 0.000 0.891 343 L HN 0.224 nan 8.230 nan 0.000 0.431 344 D N -0.828 119.545 120.400 -0.045 0.000 2.097 344 D HA -0.178 4.498 4.640 0.060 0.000 0.195 344 D C 2.107 178.376 176.300 -0.050 0.000 0.989 344 D CA 1.525 55.502 54.000 -0.039 0.000 0.827 344 D CB -0.301 40.481 40.800 -0.030 0.000 0.966 344 D HN 0.325 nan 8.370 nan 0.000 0.456 345 L N 1.136 122.297 121.223 -0.104 0.000 1.994 345 L HA -0.126 4.250 4.340 0.060 0.000 0.208 345 L C 1.492 178.357 176.870 -0.008 0.000 1.071 345 L CA 1.755 56.548 54.840 -0.078 0.000 0.745 345 L CB -0.751 41.203 42.059 -0.175 0.000 0.892 345 L HN -0.116 nan 8.230 nan 0.000 0.431 346 N N 0.096 118.801 118.700 0.009 0.000 2.244 346 N HA -0.147 4.629 4.740 0.060 0.000 0.183 346 N C 1.613 177.132 175.510 0.015 0.000 1.016 346 N CA 1.071 54.150 53.050 0.048 0.000 0.866 346 N CB -0.552 37.987 38.487 0.087 0.000 0.980 346 N HN 0.409 nan 8.380 nan 0.000 0.430 347 N N 0.739 119.440 118.700 0.002 0.000 2.188 347 N HA -0.026 4.750 4.740 0.060 0.000 0.184 347 N C 1.516 177.021 175.510 -0.009 0.000 1.018 347 N CA 0.986 54.034 53.050 -0.004 0.000 0.858 347 N CB -0.243 38.240 38.487 -0.007 0.000 0.989 347 N HN 0.237 nan 8.380 nan 0.000 0.426 348 A N 0.983 123.797 122.820 -0.009 0.000 1.930 348 A HA -0.023 4.333 4.320 0.060 0.000 0.217 348 A C 2.312 179.890 177.584 -0.011 0.000 1.175 348 A CA 0.726 52.756 52.037 -0.011 0.000 0.627 348 A CB -0.547 18.449 19.000 -0.008 0.000 0.815 348 A HN 0.202 nan 8.150 nan 0.000 0.443 349 I N -0.310 120.257 120.570 -0.005 0.000 2.226 349 I HA -0.267 3.939 4.170 0.060 0.000 0.245 349 I C 2.280 178.386 176.117 -0.020 0.000 1.100 349 I CA 1.161 62.453 61.300 -0.013 0.000 1.374 349 I CB -0.315 37.667 38.000 -0.029 0.000 1.057 349 I HN 0.277 nan 8.210 nan 0.000 0.413 350 L N -0.042 121.170 121.223 -0.019 0.000 2.191 350 L HA -0.225 4.151 4.340 0.060 0.000 0.212 350 L C 2.612 179.470 176.870 -0.021 0.000 1.103 350 L CA 1.102 55.932 54.840 -0.017 0.000 0.769 350 L CB -0.519 41.533 42.059 -0.011 0.000 0.908 350 L HN 0.356 nan 8.230 nan 0.000 0.438 351 Q N -0.322 119.462 119.800 -0.026 0.000 2.170 351 Q HA -0.231 4.145 4.340 0.060 0.000 0.203 351 Q C 2.203 178.162 176.000 -0.068 0.000 0.976 351 Q CA 1.273 57.052 55.803 -0.040 0.000 0.858 351 Q CB 0.095 28.811 28.738 -0.037 0.000 0.907 351 Q HN 0.331 nan 8.270 nan 0.000 0.433 352 L N -0.484 120.704 121.223 -0.059 0.000 2.044 352 L HA -0.115 4.261 4.340 0.060 0.000 0.205 352 L C 2.202 179.037 176.870 -0.058 0.000 1.075 352 L CA 1.190 55.973 54.840 -0.095 0.000 0.747 352 L CB -0.790 41.269 42.059 -0.001 0.000 0.903 352 L HN 0.027 nan 8.230 nan 0.000 0.435 353 V N 0.010 119.939 119.914 0.026 0.000 2.255 353 V HA -0.366 3.790 4.120 0.060 0.000 0.247 353 V C 2.633 178.745 176.094 0.029 0.000 1.051 353 V CA 2.123 64.461 62.300 0.063 0.000 1.018 353 V CB -0.694 31.140 31.823 0.018 0.000 0.641 353 V HN 0.501 nan 8.190 nan 0.000 0.445 354 K N 0.116 120.508 120.400 -0.013 0.000 2.074 354 K HA -0.308 4.048 4.320 0.060 0.000 0.209 354 K C 2.261 178.838 176.600 -0.039 0.000 1.048 354 K CA 2.282 58.556 56.287 -0.021 0.000 0.926 354 K CB -0.149 32.333 32.500 -0.029 0.000 0.713 354 K HN 0.399 nan 8.250 nan 0.000 0.444 355 K N -0.656 119.681 120.400 -0.105 0.000 2.062 355 K HA -0.133 4.223 4.320 0.060 0.000 0.205 355 K C 1.947 178.479 176.600 -0.113 0.000 1.051 355 K CA 1.327 57.517 56.287 -0.161 0.000 0.941 355 K CB -0.120 32.208 32.500 -0.288 0.000 0.719 355 K HN 0.120 nan 8.250 nan 0.000 0.440 356 Y N 1.264 121.566 120.300 0.003 0.000 2.352 356 Y HA -0.065 4.521 4.550 0.059 0.000 0.292 356 Y C 1.907 177.807 175.900 0.001 0.000 1.136 356 Y CA 0.917 59.024 58.100 0.012 0.000 1.227 356 Y CB -0.075 38.399 38.460 0.024 0.000 0.991 356 Y HN -0.000 nan 8.280 nan 0.000 0.545 357 K N -0.309 120.165 120.400 0.123 0.000 2.057 357 K HA -0.147 4.209 4.320 0.060 0.000 0.207 357 K C 2.217 178.845 176.600 0.047 0.000 1.049 357 K CA 1.588 57.911 56.287 0.059 0.000 0.931 357 K CB -0.320 32.196 32.500 0.026 0.000 0.714 357 K HN 0.195 nan 8.250 nan 0.000 0.440 358 S N 1.289 117.009 115.700 0.034 0.000 2.370 358 S HA -0.122 4.384 4.470 0.060 0.000 0.226 358 S C 1.827 176.449 174.600 0.038 0.000 1.033 358 S CA 1.419 59.633 58.200 0.023 0.000 1.011 358 S CB -0.104 63.098 63.200 0.004 0.000 0.852 358 S HN 0.295 nan 8.310 nan 0.000 0.457 359 M N 0.437 120.073 119.600 0.060 0.000 2.595 359 M HA 0.125 4.641 4.480 0.060 0.000 0.248 359 M C -0.306 176.041 176.300 0.078 0.000 1.119 359 M CA 0.388 55.730 55.300 0.069 0.000 1.079 359 M CB -0.104 32.559 32.600 0.106 0.000 1.472 359 M HN 0.086 nan 8.290 nan 0.000 0.501 360 K N 1.470 121.921 120.400 0.086 0.000 3.419 360 K HA -0.165 4.191 4.320 0.060 0.000 0.272 360 K C -0.504 176.162 176.600 0.110 0.000 0.973 360 K CA -0.091 56.247 56.287 0.086 0.000 0.749 360 K CB -1.987 30.565 32.500 0.087 0.000 1.403 360 K HN 0.230 nan 8.250 nan 0.000 0.456 361 L N 1.621 122.920 121.223 0.128 0.000 2.540 361 L HA -0.016 4.361 4.340 0.060 0.000 0.276 361 L C 0.455 177.426 176.870 0.168 0.000 1.212 361 L CA 0.970 55.888 54.840 0.129 0.000 0.893 361 L CB 0.420 42.518 42.059 0.065 0.000 1.138 361 L HN 0.192 nan 8.230 nan 0.000 0.491 362 E N 3.508 123.813 120.200 0.175 0.000 2.227 362 E HA 0.173 4.559 4.350 0.060 0.000 0.268 362 E C 0.280 176.969 176.600 0.148 0.000 0.990 362 E CA -0.605 55.916 56.400 0.202 0.000 0.856 362 E CB 1.486 31.333 29.700 0.245 0.000 1.159 362 E HN 0.564 nan 8.360 nan 0.000 0.401 363 K N 1.269 121.752 120.400 0.137 0.000 2.097 363 K HA -0.206 4.150 4.320 0.060 0.000 0.206 363 K C 1.259 177.801 176.600 -0.097 0.000 1.049 363 K CA 1.458 57.715 56.287 -0.050 0.000 0.933 363 K CB 0.156 32.670 32.500 0.023 0.000 0.717 363 K HN 0.391 nan 8.250 nan 0.000 0.442 364 E N 0.683 120.813 120.200 -0.117 0.000 2.130 364 E HA -0.215 4.171 4.350 0.060 0.000 0.196 364 E C 1.636 178.011 176.600 -0.375 0.000 0.998 364 E CA 1.842 58.056 56.400 -0.311 0.000 0.806 364 E CB 0.060 29.393 29.700 -0.612 0.000 0.738 364 E HN 0.421 nan 8.360 nan 0.000 0.459 365 E N -0.714 119.333 120.200 -0.255 0.000 2.086 365 E HA -0.094 4.292 4.350 0.060 0.000 0.190 365 E C 1.752 178.287 176.600 -0.109 0.000 0.975 365 E CA 0.492 56.798 56.400 -0.156 0.000 0.813 365 E CB -0.187 29.495 29.700 -0.030 0.000 0.768 365 E HN 0.208 nan 8.360 nan 0.000 0.457 366 F N 2.305 122.075 119.950 -0.300 0.000 2.065 366 F HA -0.254 4.310 4.527 0.062 0.000 0.298 366 F C 2.191 177.813 175.800 -0.296 0.000 1.112 366 F CA 1.737 59.503 58.000 -0.390 0.000 1.212 366 F CB -0.744 37.816 39.000 -0.735 0.000 0.975 366 F HN -0.067 nan 8.300 nan 0.000 0.476 367 V N -2.023 117.547 119.914 -0.573 0.000 2.427 367 V HA -0.193 3.963 4.120 0.060 0.000 0.248 367 V C 2.032 177.963 176.094 -0.272 0.000 1.051 367 V CA 2.335 64.292 62.300 -0.571 0.000 1.048 367 V CB -1.725 29.914 31.823 -0.306 0.000 0.666 367 V HN 0.450 nan 8.190 nan 0.000 0.456 368 T N 1.086 115.521 114.554 -0.197 0.000 2.737 368 T HA 0.042 4.428 4.350 0.060 0.000 0.265 368 T C 1.948 176.610 174.700 -0.065 0.000 1.038 368 T CA 1.917 63.958 62.100 -0.098 0.000 1.144 368 T CB -0.394 68.419 68.868 -0.092 0.000 0.866 368 T HN 0.403 nan 8.240 nan 0.000 0.434 369 L N 0.498 121.668 121.223 -0.089 0.000 2.131 369 L HA -0.101 4.275 4.340 0.060 0.000 0.210 369 L C 2.702 179.540 176.870 -0.053 0.000 1.092 369 L CA 1.270 56.086 54.840 -0.041 0.000 0.759 369 L CB -0.382 41.665 42.059 -0.019 0.000 0.903 369 L HN 0.214 nan 8.230 nan 0.000 0.435 370 K N -0.104 120.196 120.400 -0.167 0.000 2.032 370 K HA -0.196 4.160 4.320 0.060 0.000 0.209 370 K C 2.134 178.800 176.600 0.109 0.000 1.048 370 K CA 1.481 57.675 56.287 -0.155 0.000 0.927 370 K CB -0.110 32.092 32.500 -0.497 0.000 0.712 370 K HN 0.304 nan 8.250 nan 0.000 0.441 371 A N 0.877 123.785 122.820 0.147 0.000 1.898 371 A HA -0.099 4.258 4.320 0.060 0.000 0.216 371 A C 2.047 179.680 177.584 0.082 0.000 1.181 371 A CA 1.220 53.347 52.037 0.150 0.000 0.620 371 A CB -0.514 18.520 19.000 0.057 0.000 0.819 371 A HN 0.276 nan 8.150 nan 0.000 0.442 372 I N -0.058 120.545 120.570 0.054 0.000 2.226 372 I HA -0.300 3.907 4.170 0.060 0.000 0.245 372 I C 2.980 179.128 176.117 0.052 0.000 1.100 372 I CA 1.043 62.371 61.300 0.048 0.000 1.374 372 I CB -0.429 37.592 38.000 0.035 0.000 1.057 372 I HN 0.360 nan 8.210 nan 0.000 0.413 373 A N 0.825 123.677 122.820 0.054 0.000 1.917 373 A HA -0.251 4.105 4.320 0.060 0.000 0.219 373 A C 2.268 179.898 177.584 0.077 0.000 1.182 373 A CA 1.856 53.925 52.037 0.055 0.000 0.633 373 A CB -0.800 18.227 19.000 0.045 0.000 0.819 373 A HN 0.406 nan 8.150 nan 0.000 0.448 374 L N -0.482 120.810 121.223 0.115 0.000 2.005 374 L HA 0.035 4.411 4.340 0.060 0.000 0.207 374 L C 2.680 179.632 176.870 0.137 0.000 1.072 374 L CA 2.261 57.188 54.840 0.145 0.000 0.744 374 L CB -0.886 41.269 42.059 0.160 0.000 0.895 374 L HN 0.315 nan 8.230 nan 0.000 0.433 375 A N -0.656 122.233 122.820 0.115 0.000 1.972 375 A HA -0.205 4.151 4.320 0.060 0.000 0.219 375 A C 1.851 179.477 177.584 0.070 0.000 1.169 375 A CA 1.709 53.807 52.037 0.103 0.000 0.635 375 A CB -0.778 18.272 19.000 0.083 0.000 0.810 375 A HN 0.571 nan 8.150 nan 0.000 0.446 376 N N -0.164 118.569 118.700 0.054 0.000 2.378 376 N HA 0.029 4.805 4.740 0.060 0.000 0.243 376 N C 1.153 176.680 175.510 0.029 0.000 1.137 376 N CA 0.716 53.784 53.050 0.030 0.000 0.862 376 N CB -0.182 38.312 38.487 0.012 0.000 1.116 376 N HN 0.407 nan 8.380 nan 0.000 0.499 377 S N -0.914 114.813 115.700 0.046 0.000 2.489 377 S HA -0.020 4.486 4.470 0.060 0.000 0.228 377 S C 0.149 174.763 174.600 0.024 0.000 0.995 377 S CA 0.114 58.340 58.200 0.043 0.000 0.934 377 S CB -0.009 63.237 63.200 0.076 0.000 0.771 377 S HN 0.284 nan 8.310 nan 0.000 0.522 378 D N 1.379 121.789 120.400 0.017 0.000 2.716 378 D HA -0.133 4.544 4.640 0.060 0.000 0.239 378 D C -0.250 176.041 176.300 -0.015 0.000 1.125 378 D CA 0.971 54.969 54.000 -0.003 0.000 0.681 378 D CB -1.718 39.075 40.800 -0.011 0.000 1.070 378 D HN 0.552 nan 8.370 nan 0.000 0.432 379 S N -0.485 115.213 115.700 -0.002 0.000 2.562 379 S HA 0.180 4.686 4.470 0.060 0.000 0.281 379 S C 1.742 176.280 174.600 -0.103 0.000 1.333 379 S CA -0.335 57.851 58.200 -0.022 0.000 1.052 379 S CB 0.739 63.967 63.200 0.046 0.000 0.884 379 S HN 0.196 nan 8.310 nan 0.000 0.506 380 M N 3.656 123.098 119.600 -0.264 0.000 2.619 380 M HA 0.007 4.523 4.480 0.060 0.000 0.251 380 M C 0.311 176.377 176.300 -0.391 0.000 1.106 380 M CA 0.750 55.833 55.300 -0.362 0.000 1.086 380 M CB -0.391 31.937 32.600 -0.453 0.000 1.465 380 M HN 0.676 nan 8.290 nan 0.000 0.506 381 H N -0.484 118.592 119.070 0.009 0.000 2.487 381 H HA 0.391 4.983 4.556 0.060 0.000 0.290 381 H C 0.162 175.490 175.328 -0.000 0.000 1.081 381 H CA -0.234 55.817 56.048 0.005 0.000 1.116 381 H CB 0.142 29.909 29.762 0.008 0.000 1.560 381 H HN 0.276 nan 8.280 nan 0.000 0.548 382 I N 1.663 122.269 120.570 0.060 0.000 2.529 382 I HA -0.059 4.147 4.170 0.060 0.000 0.284 382 I C 1.367 177.497 176.117 0.022 0.000 1.082 382 I CA 0.254 61.575 61.300 0.034 0.000 1.406 382 I CB 1.282 39.290 38.000 0.013 0.000 1.405 382 I HN 0.162 nan 8.210 nan 0.000 0.548 383 E N 2.871 123.077 120.200 0.011 0.000 2.094 383 E HA -0.030 4.356 4.350 0.060 0.000 0.193 383 E C 0.003 176.599 176.600 -0.007 0.000 0.950 383 E CA 0.448 56.849 56.400 0.003 0.000 0.842 383 E CB 0.128 29.826 29.700 -0.003 0.000 0.816 383 E HN 0.506 nan 8.360 nan 0.000 0.465 384 D N 1.745 122.135 120.400 -0.016 0.000 2.564 384 D HA 0.099 4.775 4.640 0.060 0.000 0.226 384 D C 0.961 177.250 176.300 -0.018 0.000 1.149 384 D CA -0.167 53.820 54.000 -0.021 0.000 0.994 384 D CB 0.651 41.431 40.800 -0.033 0.000 1.029 384 D HN -0.217 nan 8.370 nan 0.000 0.517 385 V N 2.737 122.645 119.914 -0.011 0.000 2.332 385 V HA -0.263 3.894 4.120 0.060 0.000 0.248 385 V C 2.009 178.099 176.094 -0.007 0.000 1.055 385 V CA 1.764 64.059 62.300 -0.008 0.000 1.038 385 V CB -0.279 31.541 31.823 -0.006 0.000 0.651 385 V HN 0.426 nan 8.190 nan 0.000 0.450 386 E N 0.375 120.570 120.200 -0.008 0.000 2.110 386 E HA -0.140 4.246 4.350 0.060 0.000 0.193 386 E C 2.228 178.824 176.600 -0.008 0.000 0.988 386 E CA 1.395 57.792 56.400 -0.006 0.000 0.804 386 E CB -0.489 29.207 29.700 -0.007 0.000 0.745 386 E HN 0.606 nan 8.360 nan 0.000 0.458 387 A N 0.445 123.256 122.820 -0.016 0.000 1.930 387 A HA -0.109 4.248 4.320 0.060 0.000 0.217 387 A C 2.416 179.988 177.584 -0.019 0.000 1.175 387 A CA 1.014 53.037 52.037 -0.023 0.000 0.627 387 A CB -0.479 18.499 19.000 -0.038 0.000 0.815 387 A HN 0.143 nan 8.150 nan 0.000 0.443 388 V N -0.087 119.817 119.914 -0.017 0.000 2.358 388 V HA -0.258 3.898 4.120 0.060 0.000 0.246 388 V C 2.737 178.838 176.094 0.011 0.000 1.047 388 V CA 2.288 64.585 62.300 -0.005 0.000 1.035 388 V CB -0.699 31.123 31.823 -0.003 0.000 0.658 388 V HN 0.713 nan 8.190 nan 0.000 0.452 389 Q N 0.901 120.707 119.800 0.009 0.000 2.124 389 Q HA -0.237 4.139 4.340 0.060 0.000 0.202 389 Q C 2.059 178.072 176.000 0.022 0.000 0.977 389 Q CA 2.018 57.831 55.803 0.017 0.000 0.850 389 Q CB -0.389 28.356 28.738 0.013 0.000 0.901 389 Q HN 0.492 nan 8.270 nan 0.000 0.429 390 K N -0.282 120.126 120.400 0.013 0.000 2.097 390 K HA -0.096 4.260 4.320 0.060 0.000 0.205 390 K C 1.774 178.385 176.600 0.018 0.000 1.050 390 K CA 1.147 57.442 56.287 0.013 0.000 0.938 390 K CB -0.609 31.892 32.500 0.001 0.000 0.718 390 K HN 0.350 nan 8.250 nan 0.000 0.442 391 L N 0.924 122.159 121.223 0.019 0.000 2.093 391 L HA -0.097 4.279 4.340 0.060 0.000 0.208 391 L C 1.973 178.870 176.870 0.044 0.000 1.085 391 L CA 1.595 56.452 54.840 0.029 0.000 0.755 391 L CB -0.475 41.605 42.059 0.036 0.000 0.904 391 L HN 0.270 nan 8.230 nan 0.000 0.435 392 Q N -0.419 119.410 119.800 0.049 0.000 2.061 392 Q HA -0.226 4.150 4.340 0.060 0.000 0.204 392 Q C 1.862 177.922 176.000 0.099 0.000 0.984 392 Q CA 1.924 57.764 55.803 0.062 0.000 0.846 392 Q CB -0.281 28.484 28.738 0.045 0.000 0.902 392 Q HN 0.542 nan 8.270 nan 0.000 0.421 393 D N -0.026 120.427 120.400 0.088 0.000 2.104 393 D HA -0.134 4.542 4.640 0.060 0.000 0.194 393 D C 2.004 178.343 176.300 0.066 0.000 0.994 393 D CA 0.983 55.043 54.000 0.100 0.000 0.830 393 D CB -0.248 40.587 40.800 0.058 0.000 0.959 393 D HN 0.048 nan 8.370 nan 0.000 0.452 394 V N 1.022 120.959 119.914 0.039 0.000 2.343 394 V HA -0.210 3.946 4.120 0.060 0.000 0.247 394 V C 2.595 178.704 176.094 0.024 0.000 1.051 394 V CA 1.195 63.504 62.300 0.014 0.000 1.036 394 V CB -0.404 31.419 31.823 -0.000 0.000 0.654 394 V HN 0.182 nan 8.190 nan 0.000 0.451 395 L N -0.847 120.406 121.223 0.049 0.000 2.072 395 L HA -0.169 4.208 4.340 0.060 0.000 0.205 395 L C 2.536 179.473 176.870 0.112 0.000 1.079 395 L CA 1.994 56.869 54.840 0.058 0.000 0.752 395 L CB -0.961 41.130 42.059 0.053 0.000 0.906 395 L HN 0.470 nan 8.230 nan 0.000 0.436 396 H N 0.439 119.519 119.070 0.017 0.000 2.319 396 H HA -0.258 4.334 4.556 0.060 0.000 0.299 396 H C 2.263 177.609 175.328 0.030 0.000 1.092 396 H CA 1.973 58.036 56.048 0.025 0.000 1.302 396 H CB 0.254 30.029 29.762 0.023 0.000 1.373 396 H HN 0.381 nan 8.280 nan 0.000 0.497 397 E N 0.294 120.437 120.200 -0.094 0.000 2.085 397 E HA -0.198 4.188 4.350 0.060 0.000 0.194 397 E C 2.338 178.916 176.600 -0.038 0.000 0.994 397 E CA 1.006 57.322 56.400 -0.140 0.000 0.801 397 E CB -0.169 29.478 29.700 -0.088 0.000 0.743 397 E HN 0.580 nan 8.360 nan 0.000 0.453 398 A N 1.003 123.829 122.820 0.009 0.000 1.908 398 A HA -0.187 4.170 4.320 0.060 0.000 0.218 398 A C 2.151 179.788 177.584 0.088 0.000 1.181 398 A CA 1.442 53.503 52.037 0.039 0.000 0.627 398 A CB -0.716 18.298 19.000 0.024 0.000 0.818 398 A HN 0.398 nan 8.150 nan 0.000 0.445 399 L N -0.692 120.590 121.223 0.097 0.000 2.046 399 L HA -0.184 4.192 4.340 0.060 0.000 0.208 399 L C 2.458 179.431 176.870 0.171 0.000 1.077 399 L CA 2.667 57.595 54.840 0.147 0.000 0.747 399 L CB -0.692 41.462 42.059 0.158 0.000 0.896 399 L HN 0.439 nan 8.230 nan 0.000 0.432 400 Q N -0.365 119.492 119.800 0.095 0.000 2.050 400 Q HA -0.248 4.128 4.340 0.060 0.000 0.202 400 Q C 1.975 178.010 176.000 0.057 0.000 0.980 400 Q CA 2.136 57.970 55.803 0.051 0.000 0.840 400 Q CB -0.374 28.315 28.738 -0.083 0.000 0.898 400 Q HN 0.683 nan 8.270 nan 0.000 0.424 401 D N -1.614 118.817 120.400 0.051 0.000 2.144 401 D HA -0.205 4.471 4.640 0.060 0.000 0.199 401 D C 1.617 177.971 176.300 0.091 0.000 0.984 401 D CA 1.060 55.092 54.000 0.053 0.000 0.834 401 D CB -0.217 40.609 40.800 0.043 0.000 0.955 401 D HN 0.396 nan 8.370 nan 0.000 0.465 402 Y N 1.195 121.518 120.300 0.038 0.000 2.114 402 Y HA -0.144 4.443 4.550 0.061 0.000 0.284 402 Y C 2.026 177.983 175.900 0.095 0.000 1.143 402 Y CA 1.725 59.862 58.100 0.062 0.000 1.135 402 Y CB -0.092 38.410 38.460 0.071 0.000 0.980 402 Y HN -0.058 nan 8.280 nan 0.000 0.499 403 E N 0.198 120.493 120.200 0.158 0.000 2.150 403 E HA -0.135 4.251 4.350 0.060 0.000 0.193 403 E C 2.346 178.965 176.600 0.033 0.000 0.985 403 E CA 0.965 57.434 56.400 0.115 0.000 0.814 403 E CB -0.599 29.200 29.700 0.164 0.000 0.752 403 E HN 0.587 nan 8.360 nan 0.000 0.466 404 A N 0.912 123.741 122.820 0.015 0.000 1.969 404 A HA -0.018 4.338 4.320 0.060 0.000 0.218 404 A C 2.371 179.927 177.584 -0.047 0.000 1.169 404 A CA 1.746 53.781 52.037 -0.004 0.000 0.635 404 A CB -0.630 18.371 19.000 0.001 0.000 0.810 404 A HN 0.324 nan 8.150 nan 0.000 0.445 405 G N -2.196 106.545 108.800 -0.098 0.000 2.490 405 G HA2 -0.008 3.988 3.960 0.060 0.000 0.211 405 G HA3 -0.008 3.988 3.960 0.060 0.000 0.211 405 G C 1.601 176.373 174.900 -0.212 0.000 1.159 405 G CA 0.562 45.583 45.100 -0.132 0.000 0.819 405 G HN 0.343 nan 8.290 nan 0.000 0.539 406 Q N -0.127 119.452 119.800 -0.368 0.000 2.302 406 Q HA 0.070 4.446 4.340 0.060 0.000 0.202 406 Q C 0.278 175.947 176.000 -0.552 0.000 0.936 406 Q CA 0.621 56.119 55.803 -0.508 0.000 0.886 406 Q CB 0.257 28.478 28.738 -0.863 0.000 0.986 406 Q HN 0.517 nan 8.270 nan 0.000 0.487 407 H N -0.583 118.391 119.070 -0.159 0.000 2.471 407 H HA 0.218 4.810 4.556 0.060 0.000 0.234 407 H C 0.617 175.921 175.328 -0.039 0.000 1.388 407 H CA -0.150 55.858 56.048 -0.066 0.000 1.198 407 H CB 0.285 30.033 29.762 -0.024 0.000 1.714 407 H HN 0.139 nan 8.280 nan 0.000 0.536 408 M N 1.019 120.621 119.600 0.003 0.000 2.374 408 M HA -0.113 4.403 4.480 0.060 0.000 0.264 408 M C 2.328 178.645 176.300 0.028 0.000 1.067 408 M CA 1.199 56.505 55.300 0.010 0.000 1.103 408 M CB 0.230 32.819 32.600 -0.019 0.000 1.402 408 M HN 0.314 nan 8.290 nan 0.000 0.444 409 E N -0.044 120.178 120.200 0.038 0.000 2.265 409 E HA -0.205 4.181 4.350 0.060 0.000 0.196 409 E C -0.249 176.385 176.600 0.056 0.000 0.996 409 E CA 1.208 57.634 56.400 0.044 0.000 0.832 409 E CB -0.355 29.375 29.700 0.050 0.000 0.756 409 E HN 0.349 nan 8.360 nan 0.000 0.491 410 D N 0.691 121.138 120.400 0.078 0.000 2.440 410 D HA 0.230 4.907 4.640 0.060 0.000 0.252 410 D C -2.161 174.174 176.300 0.057 0.000 1.180 410 D CA -2.562 51.475 54.000 0.062 0.000 0.894 410 D CB 1.776 42.612 40.800 0.060 0.000 1.111 410 D HN -0.189 nan 8.370 nan 0.000 0.544 411 P HA 0.097 nan 4.420 nan 0.000 0.237 411 P C 0.573 177.899 177.300 0.042 0.000 1.178 411 P CA 0.424 63.548 63.100 0.039 0.000 0.766 411 P CB 0.357 32.074 31.700 0.029 0.000 0.876 412 R N -1.141 119.383 120.500 0.041 0.000 2.577 412 R HA 0.259 4.635 4.340 0.060 0.000 0.344 412 R C 1.871 178.196 176.300 0.042 0.000 1.037 412 R CA -0.260 55.865 56.100 0.041 0.000 1.102 412 R CB 0.066 30.386 30.300 0.032 0.000 1.313 412 R HN 0.004 nan 8.270 nan 0.000 0.561 413 R N 1.088 121.613 120.500 0.042 0.000 2.081 413 R HA -0.085 4.291 4.340 0.060 0.000 0.235 413 R C 1.962 178.293 176.300 0.052 0.000 1.131 413 R CA 1.805 57.920 56.100 0.026 0.000 0.960 413 R CB -0.096 30.196 30.300 -0.013 0.000 0.856 413 R HN 0.212 nan 8.270 nan 0.000 0.436 414 A N 0.158 123.026 122.820 0.080 0.000 1.883 414 A HA -0.111 4.245 4.320 0.060 0.000 0.217 414 A C 2.367 180.010 177.584 0.097 0.000 1.186 414 A CA 1.849 53.953 52.037 0.111 0.000 0.624 414 A CB -1.416 17.668 19.000 0.141 0.000 0.822 414 A HN 0.591 nan 8.150 nan 0.000 0.444 415 G N -0.576 108.274 108.800 0.082 0.000 2.418 415 G HA2 -0.235 3.761 3.960 0.060 0.000 0.217 415 G HA3 -0.235 3.761 3.960 0.060 0.000 0.217 415 G C 1.671 176.597 174.900 0.042 0.000 1.158 415 G CA 1.112 46.247 45.100 0.059 0.000 0.771 415 G HN 0.577 nan 8.290 nan 0.000 0.545 416 K N -0.515 119.910 120.400 0.042 0.000 2.063 416 K HA -0.026 4.330 4.320 0.060 0.000 0.208 416 K C 2.670 179.300 176.600 0.051 0.000 1.048 416 K CA 1.190 57.496 56.287 0.033 0.000 0.928 416 K CB -0.192 32.324 32.500 0.027 0.000 0.713 416 K HN 0.204 nan 8.250 nan 0.000 0.442 417 M N 0.634 120.281 119.600 0.079 0.000 2.086 417 M HA -0.132 4.384 4.480 0.060 0.000 0.261 417 M C 2.247 178.611 176.300 0.107 0.000 1.067 417 M CA 1.520 56.897 55.300 0.128 0.000 1.116 417 M CB -0.825 31.850 32.600 0.125 0.000 1.348 417 M HN 0.159 nan 8.290 nan 0.000 0.407 418 L N -0.586 120.676 121.223 0.064 0.000 2.079 418 L HA -0.204 4.172 4.340 0.060 0.000 0.210 418 L C 2.395 179.275 176.870 0.017 0.000 1.081 418 L CA 1.095 55.951 54.840 0.026 0.000 0.752 418 L CB -0.539 41.510 42.059 -0.017 0.000 0.896 418 L HN 0.316 nan 8.230 nan 0.000 0.433 419 M N -0.667 118.943 119.600 0.015 0.000 2.686 419 M HA -0.083 4.433 4.480 0.060 0.000 0.246 419 M C 1.923 178.214 176.300 -0.016 0.000 1.096 419 M CA 1.284 56.582 55.300 -0.003 0.000 1.076 419 M CB -0.332 32.265 32.600 -0.005 0.000 1.504 419 M HN 0.379 nan 8.290 nan 0.000 0.524 420 T N -2.557 111.996 114.554 -0.002 0.000 3.081 420 T HA 0.117 4.503 4.350 0.060 0.000 0.255 420 T C 1.575 176.279 174.700 0.005 0.000 1.113 420 T CA 0.199 62.273 62.100 -0.044 0.000 1.082 420 T CB -0.193 68.635 68.868 -0.065 0.000 0.939 420 T HN 0.341 nan 8.240 nan 0.000 0.506 421 L N 0.871 122.114 121.223 0.032 0.000 2.141 421 L HA 0.079 4.455 4.340 0.060 0.000 0.209 421 L C -0.445 176.431 176.870 0.011 0.000 1.094 421 L CA 0.978 55.840 54.840 0.036 0.000 0.763 421 L CB -1.348 40.727 42.059 0.028 0.000 0.908 421 L HN 0.234 nan 8.230 nan 0.000 0.437 422 P HA -0.191 nan 4.420 nan 0.000 0.216 422 P C 1.735 179.026 177.300 -0.015 0.000 1.153 422 P CA 1.012 64.105 63.100 -0.012 0.000 0.848 422 P CB 0.085 31.775 31.700 -0.017 0.000 0.787 423 L N -0.739 120.470 121.223 -0.023 0.000 2.046 423 L HA -0.109 4.267 4.340 0.060 0.000 0.208 423 L C 2.148 179.011 176.870 -0.012 0.000 1.077 423 L CA 1.615 56.438 54.840 -0.028 0.000 0.747 423 L CB -1.647 40.379 42.059 -0.056 0.000 0.896 423 L HN -0.137 nan 8.230 nan 0.000 0.432 424 L N -0.186 121.041 121.223 0.007 0.000 2.013 424 L HA -0.249 4.127 4.340 0.060 0.000 0.212 424 L C 2.744 179.615 176.870 0.002 0.000 1.073 424 L CA 2.174 57.031 54.840 0.027 0.000 0.753 424 L CB -0.731 41.368 42.059 0.066 0.000 0.890 424 L HN 0.351 nan 8.230 nan 0.000 0.432 425 R N -0.593 119.904 120.500 -0.005 0.000 2.081 425 R HA -0.194 4.182 4.340 0.060 0.000 0.235 425 R C 2.421 178.707 176.300 -0.023 0.000 1.131 425 R CA 2.005 58.093 56.100 -0.020 0.000 0.960 425 R CB -0.627 29.663 30.300 -0.016 0.000 0.856 425 R HN 0.650 nan 8.270 nan 0.000 0.436 426 Q N -0.522 119.269 119.800 -0.015 0.000 2.061 426 Q HA -0.165 4.211 4.340 0.060 0.000 0.204 426 Q C 1.581 177.576 176.000 -0.008 0.000 0.984 426 Q CA 2.492 58.288 55.803 -0.012 0.000 0.846 426 Q CB -0.127 28.604 28.738 -0.012 0.000 0.902 426 Q HN 0.619 nan 8.270 nan 0.000 0.421 427 T N -2.257 112.293 114.554 -0.006 0.000 2.985 427 T HA -0.055 4.331 4.350 0.060 0.000 0.266 427 T C 1.954 176.656 174.700 0.003 0.000 1.076 427 T CA 1.108 63.210 62.100 0.004 0.000 1.135 427 T CB -0.289 68.582 68.868 0.006 0.000 0.890 427 T HN 0.240 nan 8.240 nan 0.000 0.480 428 S N 1.483 117.168 115.700 -0.024 0.000 2.353 428 S HA -0.185 4.321 4.470 0.060 0.000 0.222 428 S C 2.199 176.761 174.600 -0.063 0.000 1.035 428 S CA 2.151 60.307 58.200 -0.072 0.000 1.025 428 S CB -1.333 61.796 63.200 -0.118 0.000 0.902 428 S HN 0.632 nan 8.310 nan 0.000 0.440 429 T N 1.954 116.483 114.554 -0.043 0.000 2.746 429 T HA -0.035 4.351 4.350 0.060 0.000 0.267 429 T C 1.872 176.586 174.700 0.024 0.000 1.039 429 T CA 1.388 63.474 62.100 -0.024 0.000 1.142 429 T CB -0.277 68.579 68.868 -0.020 0.000 0.866 429 T HN 0.449 nan 8.240 nan 0.000 0.444 430 K N 0.941 121.362 120.400 0.035 0.000 2.032 430 K HA -0.054 4.302 4.320 0.060 0.000 0.209 430 K C 2.668 179.348 176.600 0.134 0.000 1.048 430 K CA 1.312 57.640 56.287 0.068 0.000 0.927 430 K CB -0.326 32.200 32.500 0.042 0.000 0.712 430 K HN 0.293 nan 8.250 nan 0.000 0.441 431 A N 0.906 123.814 122.820 0.145 0.000 1.902 431 A HA -0.133 4.223 4.320 0.060 0.000 0.217 431 A C 2.361 180.180 177.584 0.391 0.000 1.181 431 A CA 1.468 53.684 52.037 0.297 0.000 0.623 431 A CB -0.673 18.481 19.000 0.255 0.000 0.818 431 A HN 0.087 nan 8.150 nan 0.000 0.443 432 V N -0.162 119.866 119.914 0.191 0.000 2.261 432 V HA -0.338 3.818 4.120 0.060 0.000 0.246 432 V C 2.683 178.921 176.094 0.241 0.000 1.047 432 V CA 2.407 64.811 62.300 0.174 0.000 1.015 432 V CB -0.887 30.943 31.823 0.011 0.000 0.642 432 V HN 0.659 nan 8.190 nan 0.000 0.446 433 Q N -1.162 118.743 119.800 0.175 0.000 2.124 433 Q HA -0.260 4.116 4.340 0.060 0.000 0.202 433 Q C 2.187 178.317 176.000 0.218 0.000 0.977 433 Q CA 2.071 57.979 55.803 0.175 0.000 0.850 433 Q CB -0.238 28.569 28.738 0.114 0.000 0.901 433 Q HN 0.803 nan 8.270 nan 0.000 0.429 434 H N -0.569 118.576 119.070 0.125 0.000 2.326 434 H HA -0.106 4.486 4.556 0.059 0.000 0.301 434 H C 1.300 176.619 175.328 -0.014 0.000 1.081 434 H CA 1.683 57.739 56.048 0.014 0.000 1.334 434 H CB -0.065 29.652 29.762 -0.075 0.000 1.385 434 H HN 0.170 nan 8.280 nan 0.000 0.504 435 F N -1.291 118.814 119.950 0.259 0.000 2.407 435 F HA -0.080 4.481 4.527 0.056 0.000 0.299 435 F C 1.891 177.801 175.800 0.184 0.000 1.097 435 F CA 0.577 58.725 58.000 0.247 0.000 1.422 435 F CB -0.232 39.028 39.000 0.433 0.000 1.067 435 F HN 0.241 nan 8.300 nan 0.000 0.539 436 Y N 1.083 121.494 120.300 0.186 0.000 2.220 436 Y HA -0.175 4.410 4.550 0.059 0.000 0.291 436 Y C 1.980 177.898 175.900 0.030 0.000 1.129 436 Y CA 1.624 59.778 58.100 0.091 0.000 1.161 436 Y CB -0.833 37.668 38.460 0.069 0.000 0.997 436 Y HN 0.051 nan 8.280 nan 0.000 0.522 437 N N -0.175 118.538 118.700 0.021 0.000 2.166 437 N HA -0.183 4.593 4.740 0.060 0.000 0.186 437 N C 1.762 177.176 175.510 -0.160 0.000 1.019 437 N CA 1.422 54.410 53.050 -0.103 0.000 0.856 437 N CB -0.200 38.223 38.487 -0.107 0.000 0.993 437 N HN 0.323 nan 8.380 nan 0.000 0.426 438 I N 1.516 121.988 120.570 -0.164 0.000 2.286 438 I HA -0.261 3.945 4.170 0.060 0.000 0.248 438 I C 2.535 178.616 176.117 -0.060 0.000 1.115 438 I CA 0.993 62.222 61.300 -0.118 0.000 1.392 438 I CB -0.183 37.759 38.000 -0.096 0.000 1.065 438 I HN 0.149 nan 8.210 nan 0.000 0.418 439 K N 1.657 122.019 120.400 -0.063 0.000 2.032 439 K HA -0.189 4.168 4.320 0.060 0.000 0.209 439 K C 2.157 178.654 176.600 -0.172 0.000 1.048 439 K CA 1.572 57.796 56.287 -0.104 0.000 0.927 439 K CB -0.156 32.234 32.500 -0.183 0.000 0.712 439 K HN 0.286 nan 8.250 nan 0.000 0.441 440 L N 0.876 121.943 121.223 -0.259 0.000 2.131 440 L HA -0.138 4.238 4.340 0.060 0.000 0.210 440 L C 2.220 179.019 176.870 -0.119 0.000 1.092 440 L CA 1.269 55.984 54.840 -0.209 0.000 0.759 440 L CB -0.314 41.614 42.059 -0.219 0.000 0.903 440 L HN 0.276 nan 8.230 nan 0.000 0.435 441 E N 0.009 120.147 120.200 -0.104 0.000 2.274 441 E HA -0.095 4.292 4.350 0.060 0.000 0.194 441 E C 1.552 178.119 176.600 -0.055 0.000 0.996 441 E CA 0.561 56.918 56.400 -0.072 0.000 0.840 441 E CB -0.073 29.583 29.700 -0.072 0.000 0.772 441 E HN 0.576 nan 8.360 nan 0.000 0.491 442 G N 1.539 110.307 108.800 -0.054 0.000 2.166 442 G HA2 -0.352 3.644 3.960 0.060 0.000 0.260 442 G HA3 -0.352 3.644 3.960 0.060 0.000 0.260 442 G C 0.905 175.788 174.900 -0.028 0.000 0.986 442 G CA 0.890 45.966 45.100 -0.039 0.000 0.683 442 G HN 0.218 nan 8.290 nan 0.000 0.527 443 K N -0.942 119.443 120.400 -0.026 0.000 2.314 443 K HA 0.257 4.613 4.320 0.060 0.000 0.198 443 K C 0.703 177.296 176.600 -0.012 0.000 1.045 443 K CA 0.649 56.925 56.287 -0.019 0.000 0.988 443 K CB 0.579 33.067 32.500 -0.020 0.000 0.783 443 K HN 0.319 nan 8.250 nan 0.000 0.484 444 V N 4.334 124.246 119.914 -0.004 0.000 2.384 444 V HA 0.207 4.363 4.120 0.060 0.000 0.287 444 V C -2.331 173.765 176.094 0.003 0.000 1.020 444 V CA -1.968 60.337 62.300 0.009 0.000 0.850 444 V CB 1.393 33.242 31.823 0.044 0.000 0.987 444 V HN 0.105 nan 8.190 nan 0.000 0.436 445 P HA 0.424 nan 4.420 nan 0.000 0.276 445 P C -0.970 176.285 177.300 -0.074 0.000 1.235 445 P CA -0.221 62.841 63.100 -0.063 0.000 0.772 445 P CB 0.851 32.492 31.700 -0.099 0.000 0.871 446 M N 2.177 121.743 119.600 -0.058 0.000 2.457 446 M HA 0.339 4.855 4.480 0.060 0.000 0.300 446 M C 0.333 176.612 176.300 -0.035 0.000 1.141 446 M CA -0.781 54.531 55.300 0.020 0.000 0.901 446 M CB 2.191 34.920 32.600 0.216 0.000 1.687 446 M HN 0.341 nan 8.290 nan 0.000 0.449 447 H N 0.957 120.078 119.070 0.085 0.000 2.546 447 H HA 0.217 4.807 4.556 0.058 0.000 0.365 447 H C 0.964 176.337 175.328 0.075 0.000 1.220 447 H CA 0.367 56.448 56.048 0.055 0.000 1.386 447 H CB 0.918 30.691 29.762 0.018 0.000 1.510 447 H HN 0.846 nan 8.280 nan 0.000 0.591 448 K N 1.503 122.011 120.400 0.180 0.000 2.097 448 K HA -0.118 4.238 4.320 0.060 0.000 0.206 448 K C 2.091 178.725 176.600 0.056 0.000 1.049 448 K CA 1.523 57.863 56.287 0.089 0.000 0.933 448 K CB -0.631 31.906 32.500 0.061 0.000 0.717 448 K HN 0.412 nan 8.250 nan 0.000 0.442 449 L N -0.627 120.629 121.223 0.055 0.000 2.027 449 L HA 0.125 4.501 4.340 0.060 0.000 0.206 449 L C 2.313 179.152 176.870 -0.053 0.000 1.074 449 L CA 1.763 56.593 54.840 -0.017 0.000 0.745 449 L CB -0.611 41.429 42.059 -0.032 0.000 0.898 449 L HN 0.446 nan 8.230 nan 0.000 0.433 450 F N -0.004 119.866 119.950 -0.133 0.000 2.065 450 F HA -0.266 4.301 4.527 0.068 0.000 0.298 450 F C 2.153 177.888 175.800 -0.108 0.000 1.112 450 F CA 1.993 59.886 58.000 -0.179 0.000 1.212 450 F CB -0.549 38.410 39.000 -0.068 0.000 0.975 450 F HN 0.069 nan 8.300 nan 0.000 0.476 451 L N -0.147 121.048 121.223 -0.047 0.000 2.079 451 L HA -0.235 4.141 4.340 0.060 0.000 0.210 451 L C 2.484 179.299 176.870 -0.091 0.000 1.081 451 L CA 1.834 56.626 54.840 -0.080 0.000 0.752 451 L CB -0.732 41.345 42.059 0.030 0.000 0.896 451 L HN 0.218 nan 8.230 nan 0.000 0.433 452 E N -0.389 119.754 120.200 -0.095 0.000 2.072 452 E HA -0.210 4.176 4.350 0.060 0.000 0.191 452 E C 2.249 178.769 176.600 -0.133 0.000 0.985 452 E CA 1.043 57.391 56.400 -0.086 0.000 0.801 452 E CB 0.138 29.790 29.700 -0.080 0.000 0.750 452 E HN 0.318 nan 8.360 nan 0.000 0.452 453 M N -0.009 119.416 119.600 -0.292 0.000 2.419 453 M HA -0.038 4.478 4.480 0.060 0.000 0.264 453 M C 2.083 178.370 176.300 -0.021 0.000 1.082 453 M CA 0.899 55.959 55.300 -0.399 0.000 1.119 453 M CB -0.406 31.436 32.600 -1.264 0.000 1.398 453 M HN 0.209 nan 8.290 nan 0.000 0.453 454 L N -0.390 120.787 121.223 -0.076 0.000 2.072 454 L HA -0.150 4.226 4.340 0.060 0.000 0.205 454 L C 2.564 179.471 176.870 0.062 0.000 1.079 454 L CA 0.823 55.721 54.840 0.097 0.000 0.752 454 L CB -0.404 41.656 42.059 0.002 0.000 0.906 454 L HN 0.221 nan 8.230 nan 0.000 0.436 455 E N 0.380 120.610 120.200 0.050 0.000 2.058 455 E HA -0.237 4.149 4.350 0.060 0.000 0.194 455 E C 2.268 178.868 176.600 -0.001 0.000 0.997 455 E CA 1.464 57.883 56.400 0.032 0.000 0.801 455 E CB -0.304 29.430 29.700 0.055 0.000 0.746 455 E HN 0.441 nan 8.360 nan 0.000 0.450 456 A N 1.652 124.493 122.820 0.035 0.000 1.892 456 A HA -0.255 4.101 4.320 0.060 0.000 0.218 456 A C 2.136 179.772 177.584 0.086 0.000 1.188 456 A CA 1.950 54.025 52.037 0.063 0.000 0.631 456 A CB -0.358 18.694 19.000 0.087 0.000 0.822 456 A HN 0.114 nan 8.150 nan 0.000 0.447 457 K N -0.804 119.662 120.400 0.110 0.000 2.044 457 K HA 0.108 4.464 4.320 0.060 0.000 0.204 457 K C 0.923 177.507 176.600 -0.027 0.000 1.049 457 K CA 0.544 56.876 56.287 0.074 0.000 0.945 457 K CB -0.317 32.244 32.500 0.102 0.000 0.724 457 K HN 0.319 nan 8.250 nan 0.000 0.440 458 V N 0.000 119.838 119.914 -0.126 0.000 2.409 458 V HA 0.000 4.156 4.120 0.060 0.000 0.244 458 V CA 0.000 62.142 62.300 -0.264 0.000 1.235 458 V CB 0.000 31.393 31.823 -0.716 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556