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 1s9p_1_C DATA FIRST_RESID 234 DATA SEQUENCE YNKIVSHLLV AEPEKIYAMP DPTVPDSDIK ALTTLCDLAD RELVVIIGWA DATA SEQUENCE KHIPGFSTLS LADQMSLLQS AWMEILILGV VYRSLSFEDE LVYADDYIMD DATA SEQUENCE EDQSKLAGLL DLNNAILQLV KKYKSMKLEK EEFVTLKAIA LANSDSMHIE DATA SEQUENCE DVEAVQKLQD VLHEALQDYE AGQHMEDPRR AGKMLMTLPL LRQTSTKAVQ DATA SEQUENCE HFYNIKLEGK VPMHKLFLE 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 234 Y HA 0.000 nan 4.550 nan 0.000 0.201 234 Y C 0.000 175.946 175.900 0.077 0.000 1.272 234 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 234 Y CB 0.000 nan 38.460 nan 0.000 1.050 235 N N 2.935 121.691 118.700 0.093 0.000 2.455 235 N HA 0.182 4.922 4.740 -0.000 0.000 0.285 235 N C 0.394 175.906 175.510 0.004 0.000 1.080 235 N CA -0.009 53.079 53.050 0.063 0.000 0.932 235 N CB 2.537 41.100 38.487 0.126 0.000 1.610 235 N HN 0.896 nan 8.380 nan 0.000 0.493 236 K N 3.562 123.925 120.400 -0.062 0.000 2.057 236 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 236 K C 1.554 177.942 176.600 -0.352 0.000 1.050 236 K CA 0.928 57.102 56.287 -0.188 0.000 0.935 236 K CB 0.140 32.510 32.500 -0.216 0.000 0.715 236 K HN 0.514 nan 8.250 nan 0.000 0.439 237 I N 1.238 121.667 120.570 -0.235 0.000 2.142 237 I HA -0.228 3.941 4.170 -0.000 0.000 0.240 237 I C 2.388 178.446 176.117 -0.097 0.000 1.078 237 I CA 1.070 62.253 61.300 -0.195 0.000 1.343 237 I CB -1.127 36.813 38.000 -0.099 0.000 1.046 237 I HN 0.024 nan 8.210 nan 0.000 0.405 238 V N 0.588 120.467 119.914 -0.060 0.000 2.332 238 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 238 V C 2.800 178.891 176.094 -0.006 0.000 1.055 238 V CA 2.056 64.326 62.300 -0.051 0.000 1.038 238 V CB -1.000 30.783 31.823 -0.065 0.000 0.651 238 V HN 0.463 nan 8.190 nan 0.000 0.450 239 S N -0.423 115.291 115.700 0.022 0.000 2.359 239 S HA -0.307 4.163 4.470 -0.000 0.000 0.223 239 S C 1.959 176.665 174.600 0.177 0.000 1.039 239 S CA 2.190 60.446 58.200 0.095 0.000 1.042 239 S CB -0.588 62.683 63.200 0.119 0.000 0.915 239 S HN 0.785 nan 8.310 nan 0.000 0.439 240 H N 0.208 119.276 119.070 -0.004 0.000 2.456 240 H HA 0.028 4.584 4.556 -0.000 0.000 0.296 240 H C 2.058 177.374 175.328 -0.021 0.000 1.079 240 H CA 1.265 57.309 56.048 -0.007 0.000 1.322 240 H CB -0.060 29.694 29.762 -0.014 0.000 1.388 240 H HN 0.358 nan 8.280 nan 0.000 0.538 241 L N 0.101 121.378 121.223 0.089 0.000 2.095 241 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 241 L C 2.167 179.064 176.870 0.044 0.000 1.080 241 L CA 0.519 55.377 54.840 0.030 0.000 0.759 241 L CB -0.164 41.885 42.059 -0.018 0.000 0.914 241 L HN 0.204 nan 8.230 nan 0.000 0.439 242 L N -0.915 120.325 121.223 0.028 0.000 2.083 242 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 242 L C 2.361 179.254 176.870 0.038 0.000 1.083 242 L CA 0.744 55.599 54.840 0.025 0.000 0.752 242 L CB -0.475 41.597 42.059 0.023 0.000 0.899 242 L HN 0.024 nan 8.230 nan 0.000 0.433 243 V N -0.351 119.587 119.914 0.040 0.000 2.809 243 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 243 V C 2.379 178.470 176.094 -0.004 0.000 1.080 243 V CA 1.459 63.770 62.300 0.020 0.000 1.102 243 V CB -0.632 31.199 31.823 0.012 0.000 0.705 243 V HN 0.463 nan 8.190 nan 0.000 0.475 244 A N -0.382 122.446 122.820 0.013 0.000 2.218 244 A HA 0.078 4.398 4.320 -0.000 0.000 0.209 244 A C 1.119 178.783 177.584 0.132 0.000 1.168 244 A CA 0.003 52.030 52.037 -0.016 0.000 0.804 244 A CB -0.198 18.773 19.000 -0.048 0.000 0.834 244 A HN 0.459 nan 8.150 nan 0.000 0.482 245 E N 2.430 122.702 120.200 0.121 0.000 2.493 245 E HA 0.146 4.496 4.350 -0.000 0.000 0.255 245 E C -1.911 174.710 176.600 0.035 0.000 0.999 245 E CA -1.519 54.934 56.400 0.089 0.000 0.934 245 E CB 0.331 30.056 29.700 0.042 0.000 0.940 245 E HN 0.381 nan 8.360 nan 0.000 0.473 246 P HA 0.051 nan 4.420 nan 0.000 0.272 246 P C -0.369 176.910 177.300 -0.033 0.000 1.240 246 P CA -0.260 62.826 63.100 -0.022 0.000 0.791 246 P CB 0.673 32.343 31.700 -0.050 0.000 0.978 247 E N 0.742 120.923 120.200 -0.031 0.000 2.391 247 E HA 0.111 4.461 4.350 -0.000 0.000 0.255 247 E C 0.320 176.874 176.600 -0.076 0.000 1.187 247 E CA -0.208 56.172 56.400 -0.033 0.000 0.941 247 E CB 0.511 30.203 29.700 -0.012 0.000 1.010 247 E HN 0.328 nan 8.360 nan 0.000 0.458 248 K N 0.858 121.192 120.400 -0.111 0.000 2.319 248 K HA 0.234 4.553 4.320 -0.000 0.000 0.265 248 K C 0.091 176.495 176.600 -0.327 0.000 1.000 248 K CA 0.227 56.367 56.287 -0.246 0.000 0.943 248 K CB 0.397 32.683 32.500 -0.356 0.000 0.950 248 K HN 0.330 nan 8.250 nan 0.000 0.485 249 I N 2.463 122.804 120.570 -0.382 0.000 2.498 249 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 249 I C -0.927 174.953 176.117 -0.394 0.000 1.032 249 I CA -0.976 60.154 61.300 -0.283 0.000 1.073 249 I CB 1.121 39.041 38.000 -0.134 0.000 1.251 249 I HN 0.413 nan 8.210 nan 0.000 0.426 250 Y N 3.201 123.499 120.300 -0.002 0.000 2.387 250 Y HA 0.462 5.012 4.550 -0.000 0.000 0.330 250 Y C 1.109 176.997 175.900 -0.020 0.000 1.133 250 Y CA -0.439 57.663 58.100 0.002 0.000 1.152 250 Y CB 1.738 40.202 38.460 0.006 0.000 1.215 250 Y HN 0.655 nan 8.280 nan 0.000 0.466 251 A N 2.210 125.107 122.820 0.129 0.000 1.872 251 A HA -0.070 4.249 4.320 -0.000 0.000 0.214 251 A C 1.033 178.598 177.584 -0.031 0.000 1.187 251 A CA 1.006 53.025 52.037 -0.031 0.000 0.614 251 A CB -0.611 18.305 19.000 -0.140 0.000 0.826 251 A HN 0.932 nan 8.150 nan 0.000 0.442 252 M N -0.638 118.990 119.600 0.047 0.000 2.399 252 M HA -0.099 4.381 4.480 -0.000 0.000 0.191 252 M C -2.384 173.905 176.300 -0.019 0.000 0.732 252 M CA 0.112 55.425 55.300 0.022 0.000 0.512 252 M CB -1.563 31.050 32.600 0.021 0.000 1.191 252 M HN 0.306 nan 8.290 nan 0.000 0.894 253 P HA -0.000 nan 4.420 nan 0.000 0.266 253 P C -0.315 176.988 177.300 0.005 0.000 1.195 253 P CA 0.233 63.322 63.100 -0.019 0.000 0.768 253 P CB 0.477 32.229 31.700 0.087 0.000 0.838 254 D N 4.532 124.929 120.400 -0.006 0.000 2.363 254 D HA 0.015 4.655 4.640 -0.000 0.000 0.263 254 D C -1.033 175.275 176.300 0.013 0.000 1.258 254 D CA -1.717 52.284 54.000 0.000 0.000 0.907 254 D CB 0.668 41.465 40.800 -0.005 0.000 1.107 254 D HN 0.244 nan 8.370 nan 0.000 0.495 255 P HA -0.094 nan 4.420 nan 0.000 0.226 255 P C 0.928 178.235 177.300 0.012 0.000 1.153 255 P CA 0.797 63.907 63.100 0.015 0.000 0.777 255 P CB 0.015 31.722 31.700 0.011 0.000 0.794 256 T N -3.467 111.091 114.554 0.008 0.000 3.129 256 T HA 0.182 4.532 4.350 -0.000 0.000 0.251 256 T C 0.576 175.281 174.700 0.008 0.000 1.117 256 T CA -0.181 61.923 62.100 0.006 0.000 1.034 256 T CB -0.538 68.332 68.868 0.003 0.000 0.968 256 T HN -0.185 nan 8.240 nan 0.000 0.526 257 V N 4.328 124.248 119.914 0.011 0.000 2.409 257 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 257 V C -2.246 173.858 176.094 0.018 0.000 1.020 257 V CA -2.421 59.886 62.300 0.012 0.000 0.848 257 V CB 1.730 33.560 31.823 0.011 0.000 0.990 257 V HN 0.251 nan 8.190 nan 0.000 0.430 258 P HA 0.115 nan 4.420 nan 0.000 0.269 258 P C -0.552 176.762 177.300 0.025 0.000 1.209 258 P CA -0.298 62.813 63.100 0.019 0.000 0.776 258 P CB 0.748 32.457 31.700 0.014 0.000 0.876 259 D N 0.999 121.416 120.400 0.029 0.000 2.488 259 D HA 0.184 4.824 4.640 -0.000 0.000 0.238 259 D C 0.718 177.037 176.300 0.031 0.000 1.138 259 D CA 1.087 55.109 54.000 0.036 0.000 0.873 259 D CB 0.309 41.129 40.800 0.034 0.000 1.183 259 D HN 0.481 nan 8.370 nan 0.000 0.458 260 S N 0.248 115.970 115.700 0.037 0.000 2.636 260 S HA 0.171 4.641 4.470 -0.000 0.000 0.266 260 S C 0.528 175.152 174.600 0.040 0.000 1.147 260 S CA -0.775 57.444 58.200 0.032 0.000 0.815 260 S CB 1.416 64.631 63.200 0.025 0.000 1.119 260 S HN 0.350 nan 8.310 nan 0.000 0.470 261 D N 0.943 121.365 120.400 0.037 0.000 2.117 261 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 261 D C 1.831 178.158 176.300 0.044 0.000 0.987 261 D CA 1.088 55.114 54.000 0.044 0.000 0.829 261 D CB -0.496 40.330 40.800 0.043 0.000 0.961 261 D HN 0.566 nan 8.370 nan 0.000 0.460 262 I N 0.882 121.471 120.570 0.033 0.000 2.226 262 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 262 I C 2.801 178.931 176.117 0.022 0.000 1.100 262 I CA 1.070 62.385 61.300 0.026 0.000 1.374 262 I CB -0.295 37.716 38.000 0.017 0.000 1.057 262 I HN -0.019 nan 8.210 nan 0.000 0.413 263 K N 1.394 121.811 120.400 0.028 0.000 2.026 263 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 263 K C 2.255 178.872 176.600 0.028 0.000 1.048 263 K CA 1.518 57.820 56.287 0.026 0.000 0.929 263 K CB -0.123 32.401 32.500 0.040 0.000 0.713 263 K HN 0.267 nan 8.250 nan 0.000 0.439 264 A N 1.523 124.384 122.820 0.068 0.000 1.865 264 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 264 A C 2.166 179.757 177.584 0.012 0.000 1.191 264 A CA 1.622 53.723 52.037 0.107 0.000 0.623 264 A CB -0.799 18.276 19.000 0.125 0.000 0.826 264 A HN 0.339 nan 8.150 nan 0.000 0.444 265 L N -0.743 120.492 121.223 0.019 0.000 2.046 265 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 265 L C 2.797 179.661 176.870 -0.011 0.000 1.077 265 L CA 1.768 56.617 54.840 0.014 0.000 0.747 265 L CB -1.042 41.050 42.059 0.055 0.000 0.896 265 L HN 0.370 nan 8.230 nan 0.000 0.432 266 T N -1.217 113.327 114.554 -0.017 0.000 2.708 266 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 266 T C 1.922 176.571 174.700 -0.084 0.000 1.037 266 T CA 1.913 63.994 62.100 -0.031 0.000 1.146 266 T CB -0.340 68.514 68.868 -0.024 0.000 0.865 266 T HN 0.351 nan 8.240 nan 0.000 0.435 267 T N 2.634 117.100 114.554 -0.147 0.000 2.652 267 T HA 0.003 4.353 4.350 -0.000 0.000 0.267 267 T C 2.021 176.534 174.700 -0.311 0.000 1.039 267 T CA 0.991 62.920 62.100 -0.284 0.000 1.153 267 T CB -0.572 67.978 68.868 -0.529 0.000 0.863 267 T HN 0.235 nan 8.240 nan 0.000 0.428 268 L N 0.367 121.411 121.223 -0.298 0.000 2.042 268 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 268 L C 2.924 179.705 176.870 -0.147 0.000 1.076 268 L CA 1.003 55.685 54.840 -0.264 0.000 0.749 268 L CB -0.710 41.184 42.059 -0.274 0.000 0.893 268 L HN 0.406 nan 8.230 nan 0.000 0.432 269 C N -0.381 118.875 119.300 -0.073 0.000 2.446 269 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 269 C C 2.534 177.498 174.990 -0.044 0.000 1.275 269 C CA 0.990 60.002 59.018 -0.010 0.000 1.727 269 C CB -0.688 27.101 27.740 0.081 0.000 2.010 269 C HN 0.597 nan 8.230 nan 0.000 0.486 270 D N 0.371 120.734 120.400 -0.062 0.000 2.144 270 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 270 D C 1.955 178.212 176.300 -0.072 0.000 0.984 270 D CA 0.886 54.849 54.000 -0.061 0.000 0.834 270 D CB -0.192 40.569 40.800 -0.066 0.000 0.955 270 D HN 0.278 nan 8.370 nan 0.000 0.465 271 L N 0.639 121.803 121.223 -0.099 0.000 1.994 271 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 271 L C 2.175 179.008 176.870 -0.063 0.000 1.071 271 L CA 2.355 57.143 54.840 -0.085 0.000 0.745 271 L CB -1.172 40.818 42.059 -0.114 0.000 0.892 271 L HN 0.083 nan 8.230 nan 0.000 0.431 272 A N -0.891 121.889 122.820 -0.067 0.000 1.972 272 A HA -0.272 4.047 4.320 -0.000 0.000 0.219 272 A C 2.050 179.586 177.584 -0.081 0.000 1.169 272 A CA 1.787 53.792 52.037 -0.053 0.000 0.635 272 A CB -1.060 17.905 19.000 -0.057 0.000 0.810 272 A HN 0.647 nan 8.150 nan 0.000 0.446 273 D N -0.717 119.628 120.400 -0.091 0.000 2.117 273 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 273 D C 2.154 178.411 176.300 -0.072 0.000 0.987 273 D CA 1.479 55.421 54.000 -0.097 0.000 0.829 273 D CB -0.095 40.663 40.800 -0.070 0.000 0.961 273 D HN 0.430 nan 8.370 nan 0.000 0.460 274 R N -0.137 120.331 120.500 -0.053 0.000 2.115 274 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 274 R C 2.303 178.580 176.300 -0.039 0.000 1.100 274 R CA 0.986 57.063 56.100 -0.038 0.000 0.980 274 R CB -0.068 30.215 30.300 -0.028 0.000 0.875 274 R HN 0.362 nan 8.270 nan 0.000 0.445 275 E N 0.680 120.853 120.200 -0.045 0.000 2.150 275 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 275 E C 1.942 178.518 176.600 -0.040 0.000 0.985 275 E CA 0.807 57.178 56.400 -0.047 0.000 0.814 275 E CB -0.005 29.669 29.700 -0.043 0.000 0.752 275 E HN 0.281 nan 8.360 nan 0.000 0.466 276 L N 0.490 121.687 121.223 -0.044 0.000 2.083 276 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 276 L C 2.378 179.236 176.870 -0.020 0.000 1.083 276 L CA 0.658 55.472 54.840 -0.043 0.000 0.752 276 L CB -0.219 41.766 42.059 -0.122 0.000 0.899 276 L HN 0.052 nan 8.230 nan 0.000 0.433 277 V N -1.079 118.821 119.914 -0.023 0.000 2.343 277 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 277 V C 2.367 178.478 176.094 0.027 0.000 1.051 277 V CA 1.563 63.863 62.300 -0.000 0.000 1.036 277 V CB -0.441 31.379 31.823 -0.005 0.000 0.654 277 V HN 0.211 nan 8.190 nan 0.000 0.451 278 V N -0.098 119.826 119.914 0.017 0.000 2.358 278 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 278 V C 2.218 178.364 176.094 0.086 0.000 1.047 278 V CA 2.087 64.406 62.300 0.032 0.000 1.035 278 V CB -0.522 31.294 31.823 -0.012 0.000 0.658 278 V HN 0.438 nan 8.190 nan 0.000 0.452 279 I N -0.362 120.243 120.570 0.058 0.000 2.286 279 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 279 I C 2.286 178.562 176.117 0.265 0.000 1.115 279 I CA 1.696 63.078 61.300 0.137 0.000 1.392 279 I CB -0.307 37.718 38.000 0.042 0.000 1.065 279 I HN 0.246 nan 8.210 nan 0.000 0.418 280 I N 0.601 121.266 120.570 0.159 0.000 2.179 280 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 280 I C 2.627 178.839 176.117 0.158 0.000 1.088 280 I CA 1.755 63.145 61.300 0.150 0.000 1.357 280 I CB -0.854 37.209 38.000 0.105 0.000 1.051 280 I HN 0.278 nan 8.210 nan 0.000 0.409 281 G N -0.221 108.674 108.800 0.158 0.000 2.422 281 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 281 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 281 G C 1.409 176.447 174.900 0.231 0.000 1.140 281 G CA 0.310 45.514 45.100 0.174 0.000 0.775 281 G HN 0.562 nan 8.290 nan 0.000 0.545 282 W N 1.839 123.141 121.300 0.004 0.000 2.381 282 W HA 0.127 4.787 4.660 -0.000 0.000 0.301 282 W C 2.523 179.013 176.519 -0.048 0.000 1.205 282 W CA 1.863 59.182 57.345 -0.044 0.000 1.285 282 W CB -0.137 29.265 29.460 -0.098 0.000 1.133 282 W HN 0.209 nan 8.180 nan 0.000 0.521 283 A N 0.966 123.627 122.820 -0.264 0.000 1.940 283 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 283 A C 1.926 179.142 177.584 -0.613 0.000 1.176 283 A CA 2.123 53.636 52.037 -0.874 0.000 0.631 283 A CB -0.788 17.737 19.000 -0.791 0.000 0.814 283 A HN 0.416 nan 8.150 nan 0.000 0.446 284 K N -1.123 119.204 120.400 -0.121 0.000 2.152 284 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 284 K C 1.384 177.901 176.600 -0.139 0.000 1.048 284 K CA 1.690 57.992 56.287 0.024 0.000 0.933 284 K CB -0.296 32.220 32.500 0.026 0.000 0.721 284 K HN 0.673 nan 8.250 nan 0.000 0.447 285 H N -0.275 118.655 119.070 -0.233 0.000 2.543 285 H HA 0.166 4.722 4.556 -0.000 0.000 0.269 285 H C -0.146 175.017 175.328 -0.276 0.000 1.005 285 H CA 0.173 56.089 56.048 -0.220 0.000 1.146 285 H CB -0.160 29.479 29.762 -0.205 0.000 1.353 285 H HN 0.044 nan 8.280 nan 0.000 0.595 286 I N 2.169 122.568 120.570 -0.286 0.000 2.352 286 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 286 I C -2.076 173.999 176.117 -0.071 0.000 1.036 286 I CA -2.290 58.845 61.300 -0.275 0.000 1.336 286 I CB 1.311 39.025 38.000 -0.476 0.000 1.407 286 I HN -0.131 nan 8.210 nan 0.000 0.497 287 P HA 0.002 nan 4.420 nan 0.000 0.257 287 P C 0.803 178.120 177.300 0.028 0.000 1.189 287 P CA 0.859 63.973 63.100 0.024 0.000 0.780 287 P CB 0.315 32.034 31.700 0.031 0.000 0.772 288 G N 2.807 111.628 108.800 0.035 0.000 2.254 288 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.225 288 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.225 288 G C 0.820 175.749 174.900 0.049 0.000 1.003 288 G CA 0.040 45.159 45.100 0.031 0.000 0.622 288 G HN 0.451 nan 8.290 nan 0.000 0.507 289 F N 3.003 122.907 119.950 -0.078 0.000 2.051 289 F HA -0.028 4.499 4.527 -0.000 0.000 0.296 289 F C 2.776 178.538 175.800 -0.064 0.000 1.122 289 F CA 2.812 60.766 58.000 -0.078 0.000 1.201 289 F CB -0.455 38.472 39.000 -0.123 0.000 0.978 289 F HN 0.215 nan 8.300 nan 0.000 0.472 290 S N -0.743 114.972 115.700 0.026 0.000 2.420 290 S HA -0.254 4.216 4.470 -0.000 0.000 0.237 290 S C 1.969 176.499 174.600 -0.117 0.000 1.023 290 S CA 1.553 59.715 58.200 -0.064 0.000 0.991 290 S CB -1.439 61.750 63.200 -0.019 0.000 0.792 290 S HN 0.690 nan 8.310 nan 0.000 0.488 291 T N 0.212 114.708 114.554 -0.098 0.000 3.072 291 T HA 0.162 4.512 4.350 -0.000 0.000 0.266 291 T C 0.567 175.198 174.700 -0.116 0.000 1.127 291 T CA 0.153 62.201 62.100 -0.085 0.000 1.107 291 T CB -0.652 68.184 68.868 -0.054 0.000 0.910 291 T HN 0.232 nan 8.240 nan 0.000 0.513 292 L N 2.579 123.687 121.223 -0.192 0.000 2.456 292 L HA 0.387 4.727 4.340 -0.000 0.000 0.257 292 L C 1.095 177.858 176.870 -0.178 0.000 1.162 292 L CA -0.920 53.800 54.840 -0.200 0.000 0.808 292 L CB 0.623 42.496 42.059 -0.310 0.000 1.136 292 L HN 0.273 nan 8.230 nan 0.000 0.466 293 S N 0.451 116.074 115.700 -0.130 0.000 2.576 293 S HA 0.041 4.511 4.470 -0.000 0.000 0.272 293 S C 0.868 175.397 174.600 -0.119 0.000 1.352 293 S CA -0.564 57.578 58.200 -0.097 0.000 1.021 293 S CB 0.722 63.884 63.200 -0.063 0.000 0.887 293 S HN 0.506 nan 8.310 nan 0.000 0.542 294 L N 2.194 123.367 121.223 -0.084 0.000 2.083 294 L HA 0.040 4.380 4.340 -0.000 0.000 0.209 294 L C 2.752 179.590 176.870 -0.053 0.000 1.083 294 L CA 2.207 57.004 54.840 -0.071 0.000 0.752 294 L CB -1.418 40.617 42.059 -0.039 0.000 0.899 294 L HN 0.990 nan 8.230 nan 0.000 0.433 295 A N -1.170 121.626 122.820 -0.040 0.000 1.933 295 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 295 A C 1.997 179.574 177.584 -0.011 0.000 1.175 295 A CA 1.901 53.928 52.037 -0.018 0.000 0.628 295 A CB -0.581 18.410 19.000 -0.013 0.000 0.814 295 A HN 0.410 nan 8.150 nan 0.000 0.444 296 D N -0.665 119.709 120.400 -0.044 0.000 2.149 296 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 296 D C 2.234 178.486 176.300 -0.080 0.000 0.972 296 D CA 1.097 55.069 54.000 -0.046 0.000 0.835 296 D CB -0.275 40.479 40.800 -0.077 0.000 0.966 296 D HN 0.574 nan 8.370 nan 0.000 0.476 297 Q N -0.500 119.184 119.800 -0.193 0.000 2.124 297 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 297 Q C 2.164 178.223 176.000 0.098 0.000 0.977 297 Q CA 0.950 56.581 55.803 -0.287 0.000 0.850 297 Q CB -0.026 28.443 28.738 -0.448 0.000 0.901 297 Q HN 0.342 nan 8.270 nan 0.000 0.429 298 M N -0.442 119.198 119.600 0.067 0.000 2.200 298 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 298 M C 2.182 178.566 176.300 0.141 0.000 1.066 298 M CA 0.975 56.343 55.300 0.113 0.000 1.127 298 M CB 0.085 32.722 32.600 0.063 0.000 1.379 298 M HN 0.051 nan 8.290 nan 0.000 0.420 299 S N 0.947 116.721 115.700 0.123 0.000 2.383 299 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 299 S C 1.862 176.575 174.600 0.188 0.000 1.026 299 S CA 1.015 59.314 58.200 0.165 0.000 0.981 299 S CB -0.329 62.967 63.200 0.160 0.000 0.818 299 S HN 0.394 nan 8.310 nan 0.000 0.472 300 L N 0.849 122.187 121.223 0.192 0.000 2.056 300 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 300 L C 2.236 179.260 176.870 0.257 0.000 1.078 300 L CA 1.060 56.037 54.840 0.227 0.000 0.749 300 L CB -0.635 41.609 42.059 0.308 0.000 0.901 300 L HN 0.279 nan 8.230 nan 0.000 0.433 301 L N -0.397 121.002 121.223 0.293 0.000 2.083 301 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 301 L C 2.758 179.829 176.870 0.335 0.000 1.083 301 L CA 1.246 56.261 54.840 0.292 0.000 0.752 301 L CB -0.475 41.743 42.059 0.265 0.000 0.899 301 L HN 0.370 nan 8.230 nan 0.000 0.433 302 Q N -0.226 119.749 119.800 0.292 0.000 2.061 302 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 302 Q C 2.146 178.391 176.000 0.408 0.000 0.984 302 Q CA 2.264 58.274 55.803 0.344 0.000 0.846 302 Q CB 0.012 28.902 28.738 0.253 0.000 0.902 302 Q HN 0.376 nan 8.270 nan 0.000 0.421 303 S N -0.578 115.285 115.700 0.271 0.000 2.461 303 S HA 0.115 4.585 4.470 -0.000 0.000 0.228 303 S C 1.271 175.930 174.600 0.098 0.000 1.005 303 S CA 0.690 58.995 58.200 0.175 0.000 0.942 303 S CB 0.345 63.622 63.200 0.129 0.000 0.776 303 S HN 0.528 nan 8.310 nan 0.000 0.514 304 A N 0.665 123.569 122.820 0.140 0.000 2.508 304 A HA 0.222 4.542 4.320 -0.000 0.000 0.257 304 A C 1.455 179.069 177.584 0.050 0.000 1.226 304 A CA -0.519 51.552 52.037 0.056 0.000 0.947 304 A CB -0.405 18.650 19.000 0.091 0.000 1.079 304 A HN 0.734 nan 8.150 nan 0.000 0.531 305 W N -1.192 120.131 121.300 0.038 0.000 2.363 305 W HA -0.210 4.450 4.660 -0.000 0.000 0.296 305 W C 1.315 177.811 176.519 -0.039 0.000 1.212 305 W CA 1.564 58.908 57.345 -0.002 0.000 1.260 305 W CB -0.931 28.524 29.460 -0.008 0.000 1.131 305 W HN 0.352 nan 8.180 nan 0.000 0.530 306 M N 1.891 120.985 119.600 -0.844 0.000 2.200 306 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 306 M C 2.064 178.179 176.300 -0.308 0.000 1.066 306 M CA 1.856 56.710 55.300 -0.743 0.000 1.127 306 M CB -0.705 31.260 32.600 -1.059 0.000 1.379 306 M HN 0.010 nan 8.290 nan 0.000 0.420 307 E N -0.183 119.876 120.200 -0.235 0.000 2.077 307 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 307 E C 2.014 178.573 176.600 -0.069 0.000 0.989 307 E CA 1.684 58.017 56.400 -0.111 0.000 0.800 307 E CB -0.308 29.350 29.700 -0.070 0.000 0.746 307 E HN 0.567 nan 8.360 nan 0.000 0.452 308 I N 0.937 121.467 120.570 -0.067 0.000 2.252 308 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 308 I C 2.381 178.445 176.117 -0.087 0.000 1.102 308 I CA 0.883 62.125 61.300 -0.097 0.000 1.385 308 I CB -0.222 37.710 38.000 -0.114 0.000 1.064 308 I HN 0.109 nan 8.210 nan 0.000 0.414 309 L N 0.327 121.523 121.223 -0.045 0.000 2.017 309 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 309 L C 2.601 179.464 176.870 -0.012 0.000 1.073 309 L CA 1.205 56.036 54.840 -0.015 0.000 0.745 309 L CB -0.468 41.613 42.059 0.037 0.000 0.894 309 L HN 0.230 nan 8.230 nan 0.000 0.432 310 I N -0.159 120.395 120.570 -0.027 0.000 2.226 310 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 310 I C 2.563 178.684 176.117 0.008 0.000 1.100 310 I CA 1.620 62.911 61.300 -0.014 0.000 1.374 310 I CB -0.796 37.188 38.000 -0.026 0.000 1.057 310 I HN 0.296 nan 8.210 nan 0.000 0.413 311 L N 0.494 121.741 121.223 0.039 0.000 2.079 311 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 311 L C 2.597 179.564 176.870 0.162 0.000 1.081 311 L CA 1.579 56.492 54.840 0.122 0.000 0.752 311 L CB -0.859 41.282 42.059 0.136 0.000 0.896 311 L HN 0.293 nan 8.230 nan 0.000 0.433 312 G N -0.851 108.023 108.800 0.122 0.000 2.421 312 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.216 312 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.216 312 G C 1.550 176.395 174.900 -0.092 0.000 1.171 312 G CA 0.892 46.029 45.100 0.062 0.000 0.775 312 G HN 0.221 nan 8.290 nan 0.000 0.543 313 V N 0.531 120.380 119.914 -0.108 0.000 2.343 313 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 313 V C 3.025 178.978 176.094 -0.235 0.000 1.051 313 V CA 1.471 63.632 62.300 -0.233 0.000 1.036 313 V CB -0.491 31.123 31.823 -0.349 0.000 0.654 313 V HN 0.237 nan 8.190 nan 0.000 0.451 314 V N -0.998 118.831 119.914 -0.142 0.000 2.332 314 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 314 V C 2.212 178.220 176.094 -0.144 0.000 1.055 314 V CA 2.535 64.782 62.300 -0.088 0.000 1.038 314 V CB -0.723 31.130 31.823 0.051 0.000 0.651 314 V HN 0.654 nan 8.190 nan 0.000 0.450 315 Y N 1.213 121.273 120.300 -0.399 0.000 2.242 315 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 315 Y C 2.591 178.248 175.900 -0.406 0.000 1.137 315 Y CA 1.536 59.284 58.100 -0.586 0.000 1.181 315 Y CB -0.144 37.476 38.460 -1.400 0.000 0.989 315 Y HN 0.122 nan 8.280 nan 0.000 0.527 316 R N -0.855 119.450 120.500 -0.324 0.000 2.280 316 R HA -0.019 4.321 4.340 -0.000 0.000 0.207 316 R C 1.688 177.836 176.300 -0.252 0.000 1.043 316 R CA 1.071 57.004 56.100 -0.278 0.000 1.006 316 R CB -0.120 30.055 30.300 -0.208 0.000 0.885 316 R HN 0.201 nan 8.270 nan 0.000 0.467 317 S N 0.440 115.992 115.700 -0.248 0.000 2.524 317 S HA 0.157 4.627 4.470 -0.000 0.000 0.215 317 S C 1.694 176.288 174.600 -0.010 0.000 0.986 317 S CA -0.163 57.941 58.200 -0.160 0.000 0.911 317 S CB 0.251 63.325 63.200 -0.210 0.000 0.805 317 S HN 0.174 nan 8.310 nan 0.000 0.501 318 L N 1.742 122.889 121.223 -0.127 0.000 2.043 318 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 318 L C 2.878 179.718 176.870 -0.051 0.000 1.075 318 L CA 1.669 56.441 54.840 -0.113 0.000 0.752 318 L CB -0.882 41.023 42.059 -0.256 0.000 0.891 318 L HN 0.440 nan 8.230 nan 0.000 0.432 319 S N -0.809 114.876 115.700 -0.024 0.000 2.555 319 S HA 0.039 4.509 4.470 -0.000 0.000 0.230 319 S C 0.745 175.214 174.600 -0.218 0.000 0.978 319 S CA 0.712 58.849 58.200 -0.105 0.000 0.934 319 S CB -0.297 62.818 63.200 -0.142 0.000 0.766 319 S HN 0.116 nan 8.310 nan 0.000 0.533 320 F N -0.134 119.749 119.950 -0.112 0.000 2.585 320 F HA 0.676 5.203 4.527 -0.000 0.000 0.350 320 F C -0.062 175.695 175.800 -0.072 0.000 1.074 320 F CA -1.137 56.811 58.000 -0.086 0.000 1.032 320 F CB 1.421 40.367 39.000 -0.090 0.000 1.330 320 F HN -0.179 nan 8.300 nan 0.000 0.495 321 E N 0.215 120.499 120.200 0.140 0.000 2.244 321 E HA 0.290 4.640 4.350 -0.000 0.000 0.260 321 E C -1.320 175.312 176.600 0.053 0.000 0.884 321 E CA -0.372 56.063 56.400 0.058 0.000 0.777 321 E CB 1.095 30.805 29.700 0.016 0.000 1.197 321 E HN 0.450 nan 8.360 nan 0.000 0.416 322 D N 1.923 122.340 120.400 0.027 0.000 2.837 322 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 322 D C -0.776 175.526 176.300 0.002 0.000 1.152 322 D CA 1.333 55.339 54.000 0.009 0.000 0.736 322 D CB -0.593 40.212 40.800 0.008 0.000 1.084 322 D HN 0.521 nan 8.370 nan 0.000 0.429 323 E N -0.789 119.408 120.200 -0.005 0.000 2.383 323 E HA 0.594 4.943 4.350 -0.000 0.000 0.275 323 E C -0.424 176.085 176.600 -0.152 0.000 0.918 323 E CA -0.832 55.533 56.400 -0.058 0.000 0.764 323 E CB 1.966 31.648 29.700 -0.030 0.000 1.252 323 E HN -0.036 nan 8.360 nan 0.000 0.449 324 L N 2.046 123.144 121.223 -0.209 0.000 2.325 324 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 324 L C -0.552 176.060 176.870 -0.430 0.000 1.004 324 L CA -0.990 53.637 54.840 -0.355 0.000 0.823 324 L CB 1.692 43.497 42.059 -0.423 0.000 1.236 324 L HN 0.309 nan 8.230 nan 0.000 0.415 325 V N 4.309 123.917 119.914 -0.509 0.000 2.223 325 V HA -0.000 4.120 4.120 -0.000 0.000 0.249 325 V C 0.651 176.563 176.094 -0.304 0.000 1.233 325 V CA -0.028 62.005 62.300 -0.445 0.000 1.131 325 V CB -0.570 30.906 31.823 -0.578 0.000 1.298 325 V HN 0.641 nan 8.190 nan 0.000 0.498 326 Y N 2.348 122.599 120.300 -0.082 0.000 2.274 326 Y HA 0.171 4.721 4.550 -0.000 0.000 0.290 326 Y C 1.347 177.233 175.900 -0.022 0.000 1.145 326 Y CA 1.198 59.290 58.100 -0.014 0.000 1.203 326 Y CB 0.223 38.744 38.460 0.101 0.000 0.984 326 Y HN 0.633 nan 8.280 nan 0.000 0.533 327 A N -1.415 121.482 122.820 0.128 0.000 2.608 327 A HA 0.361 4.681 4.320 -0.000 0.000 0.292 327 A C -0.067 177.546 177.584 0.048 0.000 1.066 327 A CA -0.486 51.584 52.037 0.055 0.000 0.676 327 A CB 0.304 19.366 19.000 0.103 0.000 1.277 327 A HN -0.020 nan 8.150 nan 0.000 0.413 328 D N 0.697 121.118 120.400 0.034 0.000 2.182 328 D HA -0.133 4.506 4.640 -0.000 0.000 0.201 328 D C 0.843 177.233 176.300 0.150 0.000 0.986 328 D CA 2.108 56.162 54.000 0.091 0.000 0.847 328 D CB 0.089 40.992 40.800 0.172 0.000 0.942 328 D HN 0.701 nan 8.370 nan 0.000 0.467 329 D N -1.677 118.865 120.400 0.236 0.000 2.358 329 D HA -0.088 4.552 4.640 -0.000 0.000 0.224 329 D C -0.421 176.043 176.300 0.273 0.000 1.123 329 D CA -0.404 53.730 54.000 0.224 0.000 0.833 329 D CB -0.459 40.486 40.800 0.243 0.000 0.946 329 D HN 0.140 nan 8.370 nan 0.000 0.505 330 Y N 0.751 121.082 120.300 0.050 0.000 2.441 330 Y HA 0.352 4.902 4.550 -0.000 0.000 0.345 330 Y C -1.309 174.613 175.900 0.037 0.000 1.129 330 Y CA -0.911 57.217 58.100 0.046 0.000 1.333 330 Y CB 0.495 38.991 38.460 0.060 0.000 1.104 330 Y HN -0.139 nan 8.280 nan 0.000 0.551 331 I N 5.493 125.967 120.570 -0.160 0.000 2.339 331 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 331 I C -0.466 175.520 176.117 -0.220 0.000 0.994 331 I CA -0.555 60.631 61.300 -0.190 0.000 1.191 331 I CB 1.410 39.285 38.000 -0.209 0.000 1.343 331 I HN 0.404 nan 8.210 nan 0.000 0.458 332 M N 6.106 125.623 119.600 -0.139 0.000 2.149 332 M HA 0.273 4.752 4.480 -0.000 0.000 0.342 332 M C -0.692 175.568 176.300 -0.066 0.000 1.068 332 M CA -0.785 54.451 55.300 -0.107 0.000 0.991 332 M CB 1.406 34.014 32.600 0.014 0.000 1.596 332 M HN 0.512 nan 8.290 nan 0.000 0.439 333 D N 1.189 121.552 120.400 -0.060 0.000 2.564 333 D HA 0.149 4.788 4.640 -0.000 0.000 0.273 333 D C 0.627 176.917 176.300 -0.018 0.000 1.192 333 D CA -0.538 53.443 54.000 -0.032 0.000 1.080 333 D CB 0.512 41.298 40.800 -0.023 0.000 1.160 333 D HN 0.622 nan 8.370 nan 0.000 0.607 334 E N -0.755 119.440 120.200 -0.009 0.000 2.085 334 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 334 E C 0.945 177.544 176.600 -0.002 0.000 0.994 334 E CA 1.445 57.844 56.400 -0.002 0.000 0.801 334 E CB 0.046 29.746 29.700 0.000 0.000 0.743 334 E HN 0.376 nan 8.360 nan 0.000 0.453 335 D N 0.180 120.576 120.400 -0.007 0.000 2.097 335 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 335 D C 2.032 178.326 176.300 -0.009 0.000 0.989 335 D CA 1.011 55.007 54.000 -0.006 0.000 0.827 335 D CB -0.296 40.499 40.800 -0.008 0.000 0.966 335 D HN 0.246 nan 8.370 nan 0.000 0.456 336 Q N 0.190 119.976 119.800 -0.024 0.000 2.124 336 Q HA -0.055 4.284 4.340 -0.000 0.000 0.202 336 Q C 2.236 178.228 176.000 -0.014 0.000 0.977 336 Q CA 1.181 56.963 55.803 -0.035 0.000 0.850 336 Q CB 0.027 28.714 28.738 -0.085 0.000 0.901 336 Q HN 0.079 nan 8.270 nan 0.000 0.429 337 S N 0.420 116.118 115.700 -0.003 0.000 2.402 337 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 337 S C 1.582 176.195 174.600 0.021 0.000 1.021 337 S CA 0.973 59.182 58.200 0.016 0.000 0.974 337 S CB -0.001 63.213 63.200 0.023 0.000 0.800 337 S HN 0.281 nan 8.310 nan 0.000 0.484 338 K N 1.061 121.471 120.400 0.017 0.000 2.007 338 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 338 K C 2.006 178.621 176.600 0.026 0.000 1.047 338 K CA 0.936 57.237 56.287 0.022 0.000 0.937 338 K CB -0.411 32.099 32.500 0.016 0.000 0.718 338 K HN 0.274 nan 8.250 nan 0.000 0.438 339 L N 0.604 121.839 121.223 0.019 0.000 2.129 339 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 339 L C 2.373 179.263 176.870 0.033 0.000 1.087 339 L CA 1.195 56.048 54.840 0.022 0.000 0.757 339 L CB -0.549 41.520 42.059 0.016 0.000 0.896 339 L HN 0.222 nan 8.230 nan 0.000 0.434 340 A N -0.487 122.355 122.820 0.036 0.000 2.208 340 A HA 0.276 4.595 4.320 -0.000 0.000 0.209 340 A C 1.687 179.313 177.584 0.070 0.000 1.161 340 A CA 0.695 52.762 52.037 0.049 0.000 0.782 340 A CB -0.373 18.652 19.000 0.042 0.000 0.816 340 A HN 0.523 nan 8.150 nan 0.000 0.477 341 G N -1.054 107.788 108.800 0.070 0.000 2.198 341 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 341 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 341 G C 0.291 175.283 174.900 0.152 0.000 1.042 341 G CA 0.474 45.637 45.100 0.106 0.000 0.791 341 G HN 0.590 nan 8.290 nan 0.000 0.502 342 L N -0.890 120.377 121.223 0.073 0.000 3.122 342 L HA 0.342 4.682 4.340 -0.000 0.000 0.274 342 L C 2.220 179.105 176.870 0.025 0.000 1.222 342 L CA -0.344 54.502 54.840 0.011 0.000 1.028 342 L CB 0.300 42.327 42.059 -0.054 0.000 1.386 342 L HN 0.248 nan 8.230 nan 0.000 0.578 343 L N 0.491 121.741 121.223 0.044 0.000 1.989 343 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 343 L C 1.858 178.749 176.870 0.035 0.000 1.071 343 L CA 2.159 57.020 54.840 0.035 0.000 0.749 343 L CB -0.213 41.867 42.059 0.034 0.000 0.890 343 L HN 0.233 nan 8.230 nan 0.000 0.431 344 D N -0.906 119.523 120.400 0.048 0.000 2.117 344 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 344 D C 2.092 178.416 176.300 0.040 0.000 0.987 344 D CA 1.404 55.432 54.000 0.047 0.000 0.829 344 D CB -0.296 40.543 40.800 0.065 0.000 0.961 344 D HN 0.296 nan 8.370 nan 0.000 0.460 345 L N 1.013 122.258 121.223 0.036 0.000 2.027 345 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 345 L C 1.477 178.356 176.870 0.015 0.000 1.074 345 L CA 1.698 56.544 54.840 0.009 0.000 0.745 345 L CB -0.784 41.228 42.059 -0.078 0.000 0.898 345 L HN -0.110 nan 8.230 nan 0.000 0.433 346 N N 0.114 118.828 118.700 0.024 0.000 2.223 346 N HA -0.148 4.591 4.740 -0.000 0.000 0.185 346 N C 1.577 177.095 175.510 0.014 0.000 1.016 346 N CA 1.063 54.138 53.050 0.041 0.000 0.863 346 N CB -0.478 38.047 38.487 0.063 0.000 0.983 346 N HN 0.410 nan 8.380 nan 0.000 0.429 347 N N 0.864 119.571 118.700 0.013 0.000 2.142 347 N HA -0.017 4.723 4.740 -0.000 0.000 0.186 347 N C 1.594 177.103 175.510 -0.000 0.000 1.023 347 N CA 1.055 54.108 53.050 0.005 0.000 0.852 347 N CB -0.406 38.087 38.487 0.009 0.000 0.998 347 N HN 0.213 nan 8.380 nan 0.000 0.424 348 A N 1.056 123.879 122.820 0.005 0.000 1.933 348 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 348 A C 2.279 179.859 177.584 -0.007 0.000 1.175 348 A CA 0.901 52.938 52.037 -0.000 0.000 0.628 348 A CB -0.622 18.383 19.000 0.008 0.000 0.814 348 A HN 0.231 nan 8.150 nan 0.000 0.444 349 I N -0.582 119.985 120.570 -0.005 0.000 2.315 349 I HA -0.218 3.951 4.170 -0.000 0.000 0.248 349 I C 2.290 178.393 176.117 -0.024 0.000 1.117 349 I CA 0.888 62.179 61.300 -0.015 0.000 1.404 349 I CB -0.285 37.700 38.000 -0.024 0.000 1.071 349 I HN 0.277 nan 8.210 nan 0.000 0.419 350 L N 0.356 121.564 121.223 -0.026 0.000 2.131 350 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 350 L C 2.702 179.559 176.870 -0.022 0.000 1.092 350 L CA 1.276 56.100 54.840 -0.027 0.000 0.759 350 L CB -0.488 41.557 42.059 -0.022 0.000 0.903 350 L HN 0.382 nan 8.230 nan 0.000 0.435 351 Q N -0.003 119.782 119.800 -0.024 0.000 2.096 351 Q HA -0.268 4.071 4.340 -0.000 0.000 0.204 351 Q C 2.248 178.215 176.000 -0.056 0.000 0.982 351 Q CA 1.643 57.425 55.803 -0.035 0.000 0.850 351 Q CB -0.074 28.644 28.738 -0.033 0.000 0.901 351 Q HN 0.365 nan 8.270 nan 0.000 0.422 352 L N 0.093 121.287 121.223 -0.048 0.000 2.093 352 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 352 L C 2.191 179.054 176.870 -0.012 0.000 1.085 352 L CA 1.209 56.003 54.840 -0.076 0.000 0.755 352 L CB -0.600 41.458 42.059 -0.002 0.000 0.904 352 L HN 0.114 nan 8.230 nan 0.000 0.435 353 V N 0.207 120.143 119.914 0.038 0.000 2.295 353 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 353 V C 2.632 178.754 176.094 0.046 0.000 1.049 353 V CA 2.125 64.468 62.300 0.071 0.000 1.024 353 V CB -0.741 31.086 31.823 0.006 0.000 0.648 353 V HN 0.584 nan 8.190 nan 0.000 0.447 354 K N 0.548 120.947 120.400 -0.001 0.000 2.044 354 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 354 K C 2.277 178.863 176.600 -0.024 0.000 1.049 354 K CA 2.211 58.492 56.287 -0.011 0.000 0.927 354 K CB -0.300 32.187 32.500 -0.022 0.000 0.713 354 K HN 0.357 nan 8.250 nan 0.000 0.443 355 K N -0.630 119.721 120.400 -0.083 0.000 2.026 355 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 355 K C 2.048 178.595 176.600 -0.087 0.000 1.048 355 K CA 1.618 57.825 56.287 -0.135 0.000 0.929 355 K CB -0.185 32.158 32.500 -0.262 0.000 0.713 355 K HN 0.206 nan 8.250 nan 0.000 0.439 356 Y N 1.098 121.400 120.300 0.003 0.000 2.293 356 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 356 Y C 2.220 178.124 175.900 0.006 0.000 1.137 356 Y CA 1.111 59.220 58.100 0.015 0.000 1.202 356 Y CB -0.121 38.356 38.460 0.028 0.000 0.990 356 Y HN 0.041 nan 8.280 nan 0.000 0.537 357 K N -0.126 120.357 120.400 0.138 0.000 2.025 357 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 357 K C 2.368 178.998 176.600 0.051 0.000 1.049 357 K CA 1.489 57.817 56.287 0.067 0.000 0.933 357 K CB -0.233 32.285 32.500 0.031 0.000 0.714 357 K HN 0.333 nan 8.250 nan 0.000 0.438 358 S N 0.334 116.057 115.700 0.037 0.000 2.442 358 S HA -0.135 4.335 4.470 -0.000 0.000 0.236 358 S C 1.749 176.373 174.600 0.040 0.000 1.007 358 S CA 1.077 59.292 58.200 0.025 0.000 0.965 358 S CB -0.196 63.007 63.200 0.006 0.000 0.773 358 S HN 0.229 nan 8.310 nan 0.000 0.504 359 M N 0.586 120.225 119.600 0.065 0.000 2.441 359 M HA 0.306 4.786 4.480 -0.000 0.000 0.244 359 M C 1.017 177.373 176.300 0.092 0.000 1.122 359 M CA 0.600 55.947 55.300 0.078 0.000 1.041 359 M CB -0.153 32.510 32.600 0.104 0.000 1.438 359 M HN 0.402 nan 8.290 nan 0.000 0.484 360 K N 1.335 121.790 120.400 0.092 0.000 3.393 360 K HA -0.153 4.167 4.320 -0.000 0.000 0.272 360 K C -0.390 176.279 176.600 0.116 0.000 1.004 360 K CA 0.700 57.041 56.287 0.089 0.000 0.764 360 K CB -3.138 29.414 32.500 0.087 0.000 1.373 360 K HN 0.433 nan 8.250 nan 0.000 0.458 361 L N 0.821 122.125 121.223 0.134 0.000 2.525 361 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 361 L C 0.663 177.645 176.870 0.187 0.000 1.218 361 L CA 0.633 55.560 54.840 0.145 0.000 0.878 361 L CB 0.614 42.735 42.059 0.104 0.000 1.127 361 L HN 0.610 nan 8.230 nan 0.000 0.492 362 E N 2.643 122.960 120.200 0.195 0.000 2.222 362 E HA 0.190 4.540 4.350 -0.000 0.000 0.267 362 E C 0.328 177.046 176.600 0.197 0.000 0.963 362 E CA -0.611 55.927 56.400 0.230 0.000 0.837 362 E CB 1.656 31.499 29.700 0.240 0.000 1.183 362 E HN 0.552 nan 8.360 nan 0.000 0.403 363 K N 1.297 121.822 120.400 0.208 0.000 2.074 363 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 363 K C 1.245 177.800 176.600 -0.075 0.000 1.048 363 K CA 1.828 58.135 56.287 0.033 0.000 0.926 363 K CB 0.119 32.692 32.500 0.123 0.000 0.713 363 K HN 0.371 nan 8.250 nan 0.000 0.444 364 E N 0.566 120.696 120.200 -0.116 0.000 2.110 364 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 364 E C 1.775 178.127 176.600 -0.412 0.000 0.988 364 E CA 1.692 57.885 56.400 -0.345 0.000 0.804 364 E CB 0.022 29.305 29.700 -0.695 0.000 0.745 364 E HN 0.477 nan 8.360 nan 0.000 0.458 365 E N -0.382 119.646 120.200 -0.287 0.000 2.076 365 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 365 E C 1.817 178.326 176.600 -0.152 0.000 0.979 365 E CA 0.639 56.928 56.400 -0.186 0.000 0.807 365 E CB -0.237 29.436 29.700 -0.046 0.000 0.761 365 E HN 0.214 nan 8.360 nan 0.000 0.454 366 F N 2.528 122.296 119.950 -0.304 0.000 2.043 366 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 366 F C 2.272 177.876 175.800 -0.328 0.000 1.121 366 F CA 1.765 59.516 58.000 -0.415 0.000 1.199 366 F CB -0.790 37.716 39.000 -0.822 0.000 0.968 366 F HN -0.079 nan 8.300 nan 0.000 0.478 367 V N -1.917 117.535 119.914 -0.771 0.000 2.594 367 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 367 V C 1.947 177.830 176.094 -0.351 0.000 1.069 367 V CA 2.404 64.296 62.300 -0.680 0.000 1.082 367 V CB -1.773 29.848 31.823 -0.336 0.000 0.680 367 V HN 0.485 nan 8.190 nan 0.000 0.469 368 T N 0.774 115.164 114.554 -0.274 0.000 2.942 368 T HA 0.154 4.504 4.350 -0.000 0.000 0.265 368 T C 1.853 176.476 174.700 -0.128 0.000 1.062 368 T CA 1.625 63.628 62.100 -0.162 0.000 1.139 368 T CB -0.247 68.531 68.868 -0.150 0.000 0.883 368 T HN 0.428 nan 8.240 nan 0.000 0.468 369 L N 0.424 121.547 121.223 -0.168 0.000 2.109 369 L HA -0.002 4.337 4.340 -0.000 0.000 0.207 369 L C 2.672 179.477 176.870 -0.108 0.000 1.086 369 L CA 1.167 55.944 54.840 -0.105 0.000 0.760 369 L CB -0.359 41.652 42.059 -0.081 0.000 0.910 369 L HN 0.166 nan 8.230 nan 0.000 0.437 370 K N 0.077 120.343 120.400 -0.222 0.000 2.057 370 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 370 K C 2.192 178.835 176.600 0.071 0.000 1.049 370 K CA 1.461 57.653 56.287 -0.159 0.000 0.931 370 K CB -0.203 32.057 32.500 -0.400 0.000 0.714 370 K HN 0.284 nan 8.250 nan 0.000 0.440 371 A N 1.271 124.146 122.820 0.091 0.000 1.930 371 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 371 A C 2.068 179.671 177.584 0.031 0.000 1.175 371 A CA 1.107 53.190 52.037 0.076 0.000 0.627 371 A CB -0.454 18.529 19.000 -0.028 0.000 0.815 371 A HN 0.165 nan 8.150 nan 0.000 0.443 372 I N -0.264 120.311 120.570 0.008 0.000 2.252 372 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 372 I C 2.959 179.089 176.117 0.022 0.000 1.102 372 I CA 0.943 62.250 61.300 0.010 0.000 1.385 372 I CB -0.314 37.680 38.000 -0.010 0.000 1.064 372 I HN 0.356 nan 8.210 nan 0.000 0.414 373 A N 0.802 123.635 122.820 0.022 0.000 1.908 373 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 373 A C 2.256 179.872 177.584 0.053 0.000 1.181 373 A CA 1.658 53.711 52.037 0.028 0.000 0.627 373 A CB -0.797 18.212 19.000 0.015 0.000 0.818 373 A HN 0.393 nan 8.150 nan 0.000 0.445 374 L N -0.252 121.020 121.223 0.081 0.000 2.017 374 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 374 L C 2.627 179.571 176.870 0.123 0.000 1.073 374 L CA 2.391 57.300 54.840 0.114 0.000 0.745 374 L CB -0.810 41.318 42.059 0.116 0.000 0.894 374 L HN 0.314 nan 8.230 nan 0.000 0.432 375 A N -0.824 122.057 122.820 0.102 0.000 2.015 375 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 375 A C 1.937 179.568 177.584 0.079 0.000 1.163 375 A CA 1.656 53.758 52.037 0.109 0.000 0.646 375 A CB -0.755 18.297 19.000 0.086 0.000 0.806 375 A HN 0.598 nan 8.150 nan 0.000 0.448 376 N N -0.297 118.437 118.700 0.056 0.000 2.279 376 N HA 0.006 4.746 4.740 -0.000 0.000 0.226 376 N C 1.167 176.699 175.510 0.036 0.000 1.126 376 N CA 0.738 53.810 53.050 0.037 0.000 0.846 376 N CB -0.126 38.370 38.487 0.014 0.000 1.050 376 N HN 0.356 nan 8.380 nan 0.000 0.502 377 S N -0.660 115.073 115.700 0.053 0.000 2.537 377 S HA -0.091 4.379 4.470 -0.000 0.000 0.240 377 S C 0.178 174.801 174.600 0.038 0.000 0.981 377 S CA 0.380 58.610 58.200 0.050 0.000 0.948 377 S CB -0.156 63.091 63.200 0.079 0.000 0.759 377 S HN 0.311 nan 8.310 nan 0.000 0.531 378 D N 1.266 121.685 120.400 0.032 0.000 2.772 378 D HA -0.143 4.496 4.640 -0.000 0.000 0.233 378 D C 0.050 176.354 176.300 0.006 0.000 1.143 378 D CA 1.107 55.116 54.000 0.015 0.000 0.700 378 D CB -1.767 39.036 40.800 0.005 0.000 1.076 378 D HN 0.614 nan 8.370 nan 0.000 0.430 379 S N -0.842 114.873 115.700 0.024 0.000 2.566 379 S HA 0.149 4.619 4.470 -0.000 0.000 0.280 379 S C 1.536 176.088 174.600 -0.081 0.000 1.343 379 S CA -0.029 58.173 58.200 0.003 0.000 1.036 379 S CB 0.744 63.991 63.200 0.077 0.000 0.866 379 S HN 0.244 nan 8.310 nan 0.000 0.526 380 M N 2.861 122.310 119.600 -0.252 0.000 2.428 380 M HA 0.118 4.597 4.480 -0.000 0.000 0.239 380 M C 0.245 176.344 176.300 -0.336 0.000 1.121 380 M CA 0.183 55.298 55.300 -0.308 0.000 1.019 380 M CB -0.056 32.322 32.600 -0.371 0.000 1.485 380 M HN 0.658 nan 8.290 nan 0.000 0.484 381 H N 0.120 119.210 119.070 0.033 0.000 2.505 381 H HA 0.298 4.854 4.556 -0.000 0.000 0.286 381 H C 0.252 175.592 175.328 0.021 0.000 1.072 381 H CA -0.280 55.785 56.048 0.027 0.000 1.141 381 H CB 0.439 30.221 29.762 0.034 0.000 1.550 381 H HN 0.144 nan 8.280 nan 0.000 0.547 382 I N 1.643 122.262 120.570 0.082 0.000 2.648 382 I HA -0.068 4.102 4.170 -0.000 0.000 0.284 382 I C 1.372 177.515 176.117 0.042 0.000 1.153 382 I CA 0.534 61.867 61.300 0.056 0.000 1.426 382 I CB 0.869 38.888 38.000 0.032 0.000 1.381 382 I HN 0.267 nan 8.210 nan 0.000 0.571 383 E N 2.555 122.772 120.200 0.029 0.000 2.162 383 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 383 E C 0.001 176.604 176.600 0.006 0.000 0.953 383 E CA 0.411 56.822 56.400 0.018 0.000 0.849 383 E CB 0.371 30.077 29.700 0.009 0.000 0.810 383 E HN 0.498 nan 8.360 nan 0.000 0.470 384 D N 1.124 121.523 120.400 -0.002 0.000 2.540 384 D HA 0.091 4.731 4.640 -0.000 0.000 0.251 384 D C 0.912 177.210 176.300 -0.003 0.000 1.159 384 D CA -0.128 53.868 54.000 -0.007 0.000 0.974 384 D CB 1.091 41.879 40.800 -0.019 0.000 0.996 384 D HN -0.159 nan 8.370 nan 0.000 0.512 385 V N 2.999 122.915 119.914 0.003 0.000 2.287 385 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 385 V C 2.156 178.254 176.094 0.007 0.000 1.053 385 V CA 1.791 64.095 62.300 0.007 0.000 1.027 385 V CB -0.311 31.517 31.823 0.007 0.000 0.646 385 V HN 0.511 nan 8.190 nan 0.000 0.447 386 E N 0.617 120.819 120.200 0.004 0.000 2.085 386 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 386 E C 2.334 178.935 176.600 0.003 0.000 0.994 386 E CA 1.392 57.794 56.400 0.004 0.000 0.801 386 E CB -0.423 29.277 29.700 0.001 0.000 0.743 386 E HN 0.617 nan 8.360 nan 0.000 0.453 387 A N 1.237 124.054 122.820 -0.004 0.000 1.877 387 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 387 A C 2.573 180.155 177.584 -0.003 0.000 1.186 387 A CA 1.362 53.393 52.037 -0.010 0.000 0.620 387 A CB -0.769 18.216 19.000 -0.025 0.000 0.822 387 A HN 0.128 nan 8.150 nan 0.000 0.443 388 V N -0.359 119.556 119.914 0.001 0.000 2.407 388 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 388 V C 2.650 178.761 176.094 0.029 0.000 1.055 388 V CA 2.274 64.584 62.300 0.018 0.000 1.049 388 V CB -0.834 31.003 31.823 0.023 0.000 0.662 388 V HN 0.665 nan 8.190 nan 0.000 0.455 389 Q N -0.375 119.439 119.800 0.024 0.000 2.170 389 Q HA -0.197 4.143 4.340 -0.000 0.000 0.203 389 Q C 2.333 178.353 176.000 0.033 0.000 0.976 389 Q CA 1.471 57.293 55.803 0.031 0.000 0.858 389 Q CB -0.057 28.696 28.738 0.025 0.000 0.907 389 Q HN 0.594 nan 8.270 nan 0.000 0.433 390 K N -0.052 120.362 120.400 0.022 0.000 2.057 390 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 390 K C 2.023 178.639 176.600 0.027 0.000 1.049 390 K CA 1.045 57.343 56.287 0.019 0.000 0.931 390 K CB -0.210 32.295 32.500 0.008 0.000 0.714 390 K HN 0.153 nan 8.250 nan 0.000 0.440 391 L N 1.991 123.233 121.223 0.032 0.000 2.046 391 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 391 L C 2.146 179.049 176.870 0.055 0.000 1.077 391 L CA 1.705 56.572 54.840 0.045 0.000 0.747 391 L CB -0.398 41.700 42.059 0.064 0.000 0.896 391 L HN 0.161 nan 8.230 nan 0.000 0.432 392 Q N -0.747 119.089 119.800 0.060 0.000 2.096 392 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 392 Q C 1.985 178.048 176.000 0.105 0.000 0.982 392 Q CA 1.779 57.625 55.803 0.072 0.000 0.850 392 Q CB -0.301 28.476 28.738 0.064 0.000 0.901 392 Q HN 0.600 nan 8.270 nan 0.000 0.422 393 D N -0.051 120.401 120.400 0.087 0.000 2.087 393 D HA -0.163 4.477 4.640 -0.000 0.000 0.192 393 D C 2.052 178.383 176.300 0.052 0.000 0.993 393 D CA 1.904 55.950 54.000 0.077 0.000 0.828 393 D CB -0.026 40.795 40.800 0.034 0.000 0.968 393 D HN 0.239 nan 8.370 nan 0.000 0.448 394 V N -0.199 119.735 119.914 0.032 0.000 2.407 394 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 394 V C 2.498 178.609 176.094 0.027 0.000 1.055 394 V CA 1.213 63.522 62.300 0.014 0.000 1.049 394 V CB -0.884 30.941 31.823 0.003 0.000 0.662 394 V HN 0.129 nan 8.190 nan 0.000 0.455 395 L N -0.098 121.154 121.223 0.047 0.000 2.056 395 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 395 L C 2.826 179.758 176.870 0.103 0.000 1.078 395 L CA 2.305 57.173 54.840 0.047 0.000 0.749 395 L CB -1.090 40.990 42.059 0.035 0.000 0.901 395 L HN 0.507 nan 8.230 nan 0.000 0.433 396 H N 0.203 119.276 119.070 0.005 0.000 2.353 396 H HA -0.240 4.316 4.556 -0.000 0.000 0.300 396 H C 2.316 177.653 175.328 0.016 0.000 1.090 396 H CA 1.752 57.807 56.048 0.012 0.000 1.327 396 H CB 0.315 30.085 29.762 0.014 0.000 1.383 396 H HN 0.359 nan 8.280 nan 0.000 0.508 397 E N 0.244 120.455 120.200 0.018 0.000 2.110 397 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 397 E C 2.291 178.900 176.600 0.016 0.000 0.988 397 E CA 0.906 57.271 56.400 -0.058 0.000 0.804 397 E CB -0.144 29.520 29.700 -0.060 0.000 0.745 397 E HN 0.578 nan 8.360 nan 0.000 0.458 398 A N 0.925 123.767 122.820 0.037 0.000 1.930 398 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 398 A C 2.123 179.764 177.584 0.095 0.000 1.175 398 A CA 1.234 53.299 52.037 0.046 0.000 0.627 398 A CB -0.599 18.409 19.000 0.013 0.000 0.815 398 A HN 0.393 nan 8.150 nan 0.000 0.443 399 L N -0.485 120.802 121.223 0.107 0.000 2.056 399 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 399 L C 2.843 179.818 176.870 0.174 0.000 1.078 399 L CA 2.880 57.801 54.840 0.135 0.000 0.749 399 L CB -1.024 41.111 42.059 0.126 0.000 0.901 399 L HN 0.495 nan 8.230 nan 0.000 0.433 400 Q N -0.861 119.029 119.800 0.150 0.000 2.079 400 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 400 Q C 2.005 178.060 176.000 0.091 0.000 0.974 400 Q CA 1.945 57.814 55.803 0.110 0.000 0.840 400 Q CB -1.156 27.607 28.738 0.041 0.000 0.898 400 Q HN 0.645 nan 8.270 nan 0.000 0.430 401 D N -1.145 119.305 120.400 0.083 0.000 2.097 401 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 401 D C 1.724 178.083 176.300 0.100 0.000 0.989 401 D CA 1.476 55.517 54.000 0.069 0.000 0.827 401 D CB -0.504 40.329 40.800 0.054 0.000 0.966 401 D HN 0.666 nan 8.370 nan 0.000 0.456 402 Y N 2.001 122.326 120.300 0.041 0.000 2.128 402 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 402 Y C 2.064 178.027 175.900 0.105 0.000 1.154 402 Y CA 1.585 59.723 58.100 0.063 0.000 1.149 402 Y CB 0.105 38.601 38.460 0.061 0.000 0.976 402 Y HN -0.147 nan 8.280 nan 0.000 0.505 403 E N 0.193 120.500 120.200 0.179 0.000 2.150 403 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 403 E C 2.353 178.989 176.600 0.060 0.000 0.985 403 E CA 1.004 57.483 56.400 0.131 0.000 0.814 403 E CB -0.602 29.182 29.700 0.141 0.000 0.752 403 E HN 0.599 nan 8.360 nan 0.000 0.466 404 A N 0.817 123.657 122.820 0.034 0.000 1.897 404 A HA -0.005 4.314 4.320 -0.000 0.000 0.215 404 A C 2.419 179.985 177.584 -0.030 0.000 1.181 404 A CA 1.741 53.785 52.037 0.011 0.000 0.620 404 A CB -0.755 18.253 19.000 0.014 0.000 0.821 404 A HN 0.325 nan 8.150 nan 0.000 0.443 405 G N -1.791 106.967 108.800 -0.070 0.000 2.539 405 G HA2 0.042 4.002 3.960 -0.000 0.000 0.215 405 G HA3 0.042 4.002 3.960 -0.000 0.000 0.215 405 G C 1.495 176.288 174.900 -0.180 0.000 1.141 405 G CA 1.031 46.069 45.100 -0.103 0.000 0.806 405 G HN 0.513 nan 8.290 nan 0.000 0.533 406 Q N -0.426 119.197 119.800 -0.295 0.000 2.352 406 Q HA 0.152 4.491 4.340 -0.000 0.000 0.212 406 Q C 0.416 176.133 176.000 -0.471 0.000 0.888 406 Q CA 0.259 55.808 55.803 -0.423 0.000 0.934 406 Q CB 0.289 28.546 28.738 -0.801 0.000 1.093 406 Q HN 0.504 nan 8.270 nan 0.000 0.523 407 H N -1.309 117.671 119.070 -0.149 0.000 2.779 407 H HA 0.202 4.758 4.556 -0.000 0.000 0.230 407 H C 0.882 176.190 175.328 -0.034 0.000 1.365 407 H CA 0.559 56.569 56.048 -0.063 0.000 1.086 407 H CB 0.387 30.136 29.762 -0.023 0.000 2.038 407 H HN 0.342 nan 8.280 nan 0.000 0.558 408 M N 0.482 120.084 119.600 0.003 0.000 2.346 408 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 408 M C 2.011 178.326 176.300 0.025 0.000 1.064 408 M CA 2.233 57.539 55.300 0.009 0.000 1.083 408 M CB -1.033 31.557 32.600 -0.017 0.000 1.399 408 M HN 0.359 nan 8.290 nan 0.000 0.435 409 E N 0.643 120.862 120.200 0.031 0.000 2.409 409 E HA 0.116 4.466 4.350 -0.000 0.000 0.198 409 E C 0.239 176.871 176.600 0.054 0.000 1.024 409 E CA 1.009 57.431 56.400 0.037 0.000 0.861 409 E CB -0.113 29.608 29.700 0.035 0.000 0.788 409 E HN 0.768 nan 8.360 nan 0.000 0.521 410 D N -0.198 120.246 120.400 0.073 0.000 2.323 410 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 410 D C -2.079 174.255 176.300 0.058 0.000 1.347 410 D CA -2.290 51.747 54.000 0.063 0.000 0.988 410 D CB 1.265 42.107 40.800 0.070 0.000 1.314 410 D HN -0.206 nan 8.370 nan 0.000 0.564 411 P HA -0.050 nan 4.420 nan 0.000 0.231 411 P C 0.399 177.723 177.300 0.040 0.000 1.158 411 P CA 0.359 63.482 63.100 0.039 0.000 0.763 411 P CB 0.348 32.066 31.700 0.029 0.000 0.805 412 R N -0.662 119.862 120.500 0.039 0.000 2.662 412 R HA 0.252 4.591 4.340 -0.000 0.000 0.396 412 R C 2.008 178.329 176.300 0.034 0.000 1.096 412 R CA -0.299 55.822 56.100 0.036 0.000 1.081 412 R CB 0.101 30.418 30.300 0.029 0.000 1.382 412 R HN 0.037 nan 8.270 nan 0.000 0.580 413 R N 1.027 121.547 120.500 0.033 0.000 2.090 413 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 413 R C 1.912 178.227 176.300 0.025 0.000 1.110 413 R CA 1.509 57.615 56.100 0.011 0.000 0.973 413 R CB 0.003 30.279 30.300 -0.040 0.000 0.869 413 R HN 0.219 nan 8.270 nan 0.000 0.440 414 A N 0.302 123.152 122.820 0.050 0.000 1.883 414 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 414 A C 2.334 179.951 177.584 0.055 0.000 1.186 414 A CA 1.804 53.884 52.037 0.072 0.000 0.624 414 A CB -1.346 17.718 19.000 0.107 0.000 0.822 414 A HN 0.561 nan 8.150 nan 0.000 0.444 415 G N -0.511 108.319 108.800 0.050 0.000 2.422 415 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 415 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 415 G C 1.660 176.572 174.900 0.020 0.000 1.146 415 G CA 1.115 46.234 45.100 0.032 0.000 0.769 415 G HN 0.591 nan 8.290 nan 0.000 0.547 416 K N -0.497 119.917 120.400 0.023 0.000 2.097 416 K HA 0.045 4.364 4.320 -0.000 0.000 0.206 416 K C 2.581 179.200 176.600 0.031 0.000 1.049 416 K CA 0.948 57.245 56.287 0.018 0.000 0.933 416 K CB -0.152 32.359 32.500 0.018 0.000 0.717 416 K HN 0.186 nan 8.250 nan 0.000 0.442 417 M N 0.521 120.152 119.600 0.051 0.000 2.200 417 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 417 M C 2.109 178.452 176.300 0.071 0.000 1.066 417 M CA 1.443 56.799 55.300 0.093 0.000 1.127 417 M CB -0.631 32.020 32.600 0.084 0.000 1.379 417 M HN 0.153 nan 8.290 nan 0.000 0.420 418 L N -0.833 120.404 121.223 0.024 0.000 2.141 418 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 418 L C 2.291 179.158 176.870 -0.005 0.000 1.094 418 L CA 0.872 55.706 54.840 -0.010 0.000 0.763 418 L CB -0.493 41.530 42.059 -0.060 0.000 0.908 418 L HN 0.274 nan 8.230 nan 0.000 0.437 419 M N -0.460 119.138 119.600 -0.004 0.000 2.700 419 M HA -0.096 4.384 4.480 -0.000 0.000 0.249 419 M C 1.860 178.142 176.300 -0.030 0.000 1.082 419 M CA 1.304 56.595 55.300 -0.016 0.000 1.077 419 M CB -0.330 32.260 32.600 -0.016 0.000 1.477 419 M HN 0.368 nan 8.290 nan 0.000 0.529 420 T N -2.984 111.559 114.554 -0.019 0.000 3.057 420 T HA 0.141 4.491 4.350 -0.000 0.000 0.254 420 T C 1.560 176.252 174.700 -0.013 0.000 1.094 420 T CA 0.063 62.121 62.100 -0.069 0.000 1.088 420 T CB -0.216 68.578 68.868 -0.122 0.000 0.934 420 T HN 0.329 nan 8.240 nan 0.000 0.497 421 L N 0.936 122.171 121.223 0.021 0.000 2.083 421 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 421 L C -0.442 176.430 176.870 0.003 0.000 1.083 421 L CA 1.217 56.073 54.840 0.026 0.000 0.752 421 L CB -1.472 40.595 42.059 0.013 0.000 0.899 421 L HN 0.234 nan 8.230 nan 0.000 0.433 422 P HA -0.194 nan 4.420 nan 0.000 0.215 422 P C 1.768 179.057 177.300 -0.018 0.000 1.157 422 P CA 1.061 64.152 63.100 -0.015 0.000 0.863 422 P CB 0.075 31.764 31.700 -0.019 0.000 0.787 423 L N -0.800 120.404 121.223 -0.031 0.000 2.083 423 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 423 L C 2.087 178.945 176.870 -0.019 0.000 1.083 423 L CA 1.616 56.434 54.840 -0.037 0.000 0.752 423 L CB -1.548 40.468 42.059 -0.072 0.000 0.899 423 L HN -0.123 nan 8.230 nan 0.000 0.433 424 L N -0.271 120.953 121.223 0.001 0.000 2.017 424 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 424 L C 2.720 179.588 176.870 -0.003 0.000 1.073 424 L CA 2.072 56.927 54.840 0.026 0.000 0.745 424 L CB -0.756 41.345 42.059 0.070 0.000 0.894 424 L HN 0.326 nan 8.230 nan 0.000 0.432 425 R N -0.321 120.175 120.500 -0.008 0.000 2.083 425 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 425 R C 2.436 178.723 176.300 -0.021 0.000 1.137 425 R CA 2.167 58.256 56.100 -0.019 0.000 0.951 425 R CB -0.744 29.549 30.300 -0.012 0.000 0.851 425 R HN 0.692 nan 8.270 nan 0.000 0.434 426 Q N -0.780 119.011 119.800 -0.014 0.000 2.050 426 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 426 Q C 1.479 177.473 176.000 -0.009 0.000 0.980 426 Q CA 2.332 58.129 55.803 -0.010 0.000 0.840 426 Q CB -0.137 28.596 28.738 -0.010 0.000 0.898 426 Q HN 0.436 nan 8.270 nan 0.000 0.424 427 T N 0.353 114.900 114.554 -0.013 0.000 2.788 427 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 427 T C 2.006 176.690 174.700 -0.026 0.000 1.044 427 T CA 1.377 63.470 62.100 -0.012 0.000 1.139 427 T CB -0.173 68.690 68.868 -0.009 0.000 0.867 427 T HN 0.256 nan 8.240 nan 0.000 0.454 428 S N 1.057 116.727 115.700 -0.050 0.000 2.402 428 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 428 S C 2.343 176.886 174.600 -0.096 0.000 1.021 428 S CA 1.112 59.248 58.200 -0.106 0.000 0.974 428 S CB -0.530 62.583 63.200 -0.146 0.000 0.800 428 S HN 0.510 nan 8.310 nan 0.000 0.484 429 T N 1.832 116.359 114.554 -0.045 0.000 2.821 429 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 429 T C 1.808 176.529 174.700 0.034 0.000 1.046 429 T CA 1.194 63.291 62.100 -0.005 0.000 1.139 429 T CB -0.133 68.740 68.868 0.008 0.000 0.871 429 T HN 0.405 nan 8.240 nan 0.000 0.454 430 K N 0.973 121.391 120.400 0.030 0.000 2.057 430 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 430 K C 2.487 179.143 176.600 0.093 0.000 1.050 430 K CA 1.144 57.469 56.287 0.064 0.000 0.935 430 K CB -0.283 32.246 32.500 0.048 0.000 0.715 430 K HN 0.258 nan 8.250 nan 0.000 0.439 431 A N 0.613 123.457 122.820 0.040 0.000 1.877 431 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 431 A C 2.208 179.851 177.584 0.098 0.000 1.186 431 A CA 1.684 53.741 52.037 0.034 0.000 0.620 431 A CB -0.652 18.317 19.000 -0.051 0.000 0.822 431 A HN 0.177 nan 8.150 nan 0.000 0.443 432 V N 0.067 120.007 119.914 0.044 0.000 2.515 432 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 432 V C 2.582 178.878 176.094 0.337 0.000 1.058 432 V CA 2.069 64.460 62.300 0.151 0.000 1.064 432 V CB -0.874 30.995 31.823 0.077 0.000 0.675 432 V HN 0.622 nan 8.190 nan 0.000 0.461 433 Q N -0.930 119.024 119.800 0.256 0.000 2.079 433 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 433 Q C 2.374 178.522 176.000 0.246 0.000 0.974 433 Q CA 1.577 57.530 55.803 0.250 0.000 0.840 433 Q CB -0.314 28.518 28.738 0.157 0.000 0.898 433 Q HN 0.686 nan 8.270 nan 0.000 0.430 434 H N 0.233 119.388 119.070 0.142 0.000 2.353 434 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 434 H C 1.894 177.307 175.328 0.142 0.000 1.090 434 H CA 1.499 57.617 56.048 0.117 0.000 1.327 434 H CB -0.205 29.616 29.762 0.098 0.000 1.383 434 H HN 0.225 nan 8.280 nan 0.000 0.508 435 F N 0.782 120.861 119.950 0.214 0.000 2.069 435 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 435 F C 2.135 177.952 175.800 0.028 0.000 1.113 435 F CA 1.635 59.685 58.000 0.085 0.000 1.214 435 F CB -1.150 37.834 39.000 -0.027 0.000 0.978 435 F HN 0.096 nan 8.300 nan 0.000 0.474 436 Y N 0.205 120.477 120.300 -0.046 0.000 2.352 436 Y HA -0.212 4.338 4.550 -0.000 0.000 0.292 436 Y C 2.550 178.359 175.900 -0.152 0.000 1.136 436 Y CA 1.095 59.083 58.100 -0.186 0.000 1.227 436 Y CB -0.508 37.961 38.460 0.016 0.000 0.991 436 Y HN 0.175 nan 8.280 nan 0.000 0.545 437 N N 0.206 118.934 118.700 0.047 0.000 2.142 437 N HA -0.154 4.585 4.740 -0.000 0.000 0.186 437 N C 1.707 177.170 175.510 -0.078 0.000 1.023 437 N CA 1.065 54.098 53.050 -0.028 0.000 0.852 437 N CB -0.086 38.351 38.487 -0.085 0.000 0.998 437 N HN 0.232 nan 8.380 nan 0.000 0.424 438 I N 1.956 122.465 120.570 -0.102 0.000 2.286 438 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 438 I C 2.087 178.134 176.117 -0.118 0.000 1.115 438 I CA 1.102 62.350 61.300 -0.088 0.000 1.392 438 I CB -0.658 37.334 38.000 -0.013 0.000 1.065 438 I HN 0.134 nan 8.210 nan 0.000 0.418 439 K N 0.097 120.374 120.400 -0.205 0.000 2.057 439 K HA -0.169 4.150 4.320 -0.000 0.000 0.206 439 K C 2.045 178.598 176.600 -0.079 0.000 1.050 439 K CA 0.895 57.075 56.287 -0.179 0.000 0.935 439 K CB -0.323 32.019 32.500 -0.264 0.000 0.715 439 K HN 0.128 nan 8.250 nan 0.000 0.439 440 L N 2.094 123.286 121.223 -0.052 0.000 2.012 440 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 440 L C 1.615 178.465 176.870 -0.033 0.000 1.073 440 L CA 1.887 56.710 54.840 -0.029 0.000 0.748 440 L CB -0.327 41.721 42.059 -0.018 0.000 0.891 440 L HN 0.117 nan 8.230 nan 0.000 0.431 441 E N -0.436 119.739 120.200 -0.041 0.000 2.478 441 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 441 E C 1.231 177.813 176.600 -0.030 0.000 1.046 441 E CA 0.508 56.888 56.400 -0.034 0.000 0.870 441 E CB -0.275 29.402 29.700 -0.039 0.000 0.818 441 E HN 0.701 nan 8.360 nan 0.000 0.527 442 G N 2.046 110.825 108.800 -0.036 0.000 2.258 442 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.274 442 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.274 442 G C 0.768 175.655 174.900 -0.022 0.000 1.021 442 G CA 0.927 46.009 45.100 -0.030 0.000 0.798 442 G HN 0.271 nan 8.290 nan 0.000 0.507 443 K N -1.223 119.163 120.400 -0.023 0.000 2.211 443 K HA 0.145 4.465 4.320 -0.000 0.000 0.203 443 K C 0.974 177.573 176.600 -0.002 0.000 1.050 443 K CA 0.993 57.274 56.287 -0.009 0.000 0.945 443 K CB 0.056 32.554 32.500 -0.003 0.000 0.732 443 K HN 0.308 nan 8.250 nan 0.000 0.451 444 V N 3.715 123.624 119.914 -0.007 0.000 2.347 444 V HA 0.172 4.292 4.120 -0.000 0.000 0.280 444 V C -2.291 173.800 176.094 -0.004 0.000 1.021 444 V CA -1.777 60.523 62.300 0.001 0.000 0.847 444 V CB 1.263 33.093 31.823 0.012 0.000 0.990 444 V HN 0.188 nan 8.190 nan 0.000 0.444 445 P HA 0.092 nan 4.420 nan 0.000 0.269 445 P C 0.909 178.208 177.300 -0.003 0.000 1.263 445 P CA -0.223 62.875 63.100 -0.003 0.000 0.813 445 P CB 0.636 32.335 31.700 -0.002 0.000 0.868 446 M N 1.301 120.899 119.600 -0.003 0.000 2.435 446 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 446 M C 1.961 178.260 176.300 -0.002 0.000 1.065 446 M CA 2.151 57.451 55.300 -0.001 0.000 1.076 446 M CB -1.608 30.991 32.600 -0.001 0.000 1.403 446 M HN 0.323 nan 8.290 nan 0.000 0.454 447 H N 0.889 119.957 119.070 -0.003 0.000 2.421 447 H HA 0.369 4.925 4.556 -0.000 0.000 0.298 447 H C 1.391 176.716 175.328 -0.005 0.000 1.087 447 H CA 2.660 58.706 56.048 -0.004 0.000 1.330 447 H CB -0.887 28.873 29.762 -0.003 0.000 1.388 447 H HN 0.960 nan 8.280 nan 0.000 0.526 448 K N -2.261 118.135 120.400 -0.006 0.000 5.381 448 K HA 0.311 4.631 4.320 -0.000 0.000 0.853 448 K C 0.855 177.449 176.600 -0.010 0.000 1.661 448 K CA 1.085 57.366 56.287 -0.009 0.000 1.556 448 K CB -2.852 nan 32.500 nan 0.000 2.466 448 K HN 1.931 nan 8.250 nan 0.000 0.269 449 L N 0.993 122.210 121.223 -0.010 0.000 2.738 449 L HA 0.771 5.111 4.340 -0.000 0.000 0.178 449 L C 3.153 180.016 176.870 -0.012 0.000 1.281 449 L CA 1.821 56.656 54.840 -0.008 0.000 0.864 449 L CB -1.257 40.800 42.059 -0.004 0.000 1.224 449 L HN 2.164 nan 8.230 nan 0.000 0.520 450 F N 0.261 120.204 119.950 -0.012 0.000 2.406 450 F HA 0.437 4.963 4.527 -0.000 0.000 0.297 450 F C 0.951 176.727 175.800 -0.041 0.000 1.059 450 F CA 1.942 59.932 58.000 -0.017 0.000 1.458 450 F CB -1.832 nan 39.000 nan 0.000 1.107 450 F HN 1.669 nan 8.300 nan 0.000 0.582 451 L N -0.397 120.800 121.223 -0.043 0.000 2.617 451 L HA 0.812 5.152 4.340 -0.000 0.000 0.259 451 L C -0.591 176.259 176.870 -0.034 0.000 0.995 451 L CA -0.452 54.355 54.840 -0.055 0.000 0.899 451 L CB -0.083 41.926 42.059 -0.083 0.000 1.181 451 L HN 1.031 nan 8.230 nan 0.000 0.437 452 E N 0.000 120.185 120.200 -0.025 0.000 2.725 452 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 452 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 452 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 452 E HN 0.000 nan 8.360 nan 0.000 0.440