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 2gpu_1_A 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 VPMHKLFLEM LE 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 0.000 175.947 175.900 0.079 0.000 1.272 234 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 234 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 235 N N 2.212 120.986 118.700 0.123 0.000 2.475 235 N HA 0.070 4.810 4.740 0.000 0.000 0.267 235 N C 0.824 176.380 175.510 0.076 0.000 1.169 235 N CA 0.382 53.493 53.050 0.101 0.000 0.947 235 N CB 1.911 40.484 38.487 0.144 0.000 1.061 235 N HN 0.854 nan 8.380 nan 0.000 0.466 236 K N 4.737 125.165 120.400 0.048 0.000 2.097 236 K HA 0.053 4.373 4.320 0.000 0.000 0.205 236 K C 1.791 178.421 176.600 0.050 0.000 1.050 236 K CA 1.122 57.432 56.287 0.039 0.000 0.938 236 K CB -0.137 32.370 32.500 0.011 0.000 0.718 236 K HN 0.669 nan 8.250 nan 0.000 0.442 237 I N -0.018 120.574 120.570 0.036 0.000 2.226 237 I HA -0.276 3.894 4.170 0.000 0.000 0.245 237 I C 1.955 178.105 176.117 0.056 0.000 1.100 237 I CA 1.028 62.354 61.300 0.044 0.000 1.374 237 I CB -0.235 37.776 38.000 0.019 0.000 1.057 237 I HN -0.051 nan 8.210 nan 0.000 0.413 238 V N 0.172 120.103 119.914 0.029 0.000 2.295 238 V HA -0.277 3.843 4.120 0.000 0.000 0.246 238 V C 2.531 178.624 176.094 -0.002 0.000 1.049 238 V CA 2.152 64.438 62.300 -0.024 0.000 1.024 238 V CB -0.633 31.146 31.823 -0.072 0.000 0.648 238 V HN 0.375 nan 8.190 nan 0.000 0.447 239 S N -1.021 114.703 115.700 0.040 0.000 2.370 239 S HA -0.285 4.185 4.470 0.000 0.000 0.226 239 S C 1.973 176.602 174.600 0.049 0.000 1.033 239 S CA 2.040 60.266 58.200 0.044 0.000 1.011 239 S CB -0.468 62.767 63.200 0.059 0.000 0.852 239 S HN 0.797 nan 8.310 nan 0.000 0.457 240 H N 1.383 120.436 119.070 -0.029 0.000 2.321 240 H HA 0.083 4.639 4.556 0.000 0.000 0.300 240 H C 1.861 177.155 175.328 -0.057 0.000 1.087 240 H CA 1.489 57.510 56.048 -0.045 0.000 1.319 240 H CB -0.406 29.333 29.762 -0.039 0.000 1.379 240 H HN 0.259 nan 8.280 nan 0.000 0.501 241 L N -0.330 120.876 121.223 -0.027 0.000 2.083 241 L HA -0.171 4.169 4.340 0.000 0.000 0.209 241 L C 2.467 179.295 176.870 -0.070 0.000 1.083 241 L CA 0.854 55.655 54.840 -0.065 0.000 0.752 241 L CB -0.383 41.666 42.059 -0.017 0.000 0.899 241 L HN 0.319 nan 8.230 nan 0.000 0.433 242 L N -0.393 120.788 121.223 -0.070 0.000 2.046 242 L HA -0.179 4.161 4.340 0.000 0.000 0.208 242 L C 2.582 179.407 176.870 -0.076 0.000 1.077 242 L CA 1.315 56.119 54.840 -0.060 0.000 0.747 242 L CB -0.585 41.450 42.059 -0.039 0.000 0.896 242 L HN 0.263 nan 8.230 nan 0.000 0.432 243 V N -3.258 116.585 119.914 -0.118 0.000 2.809 243 V HA -0.012 4.108 4.120 0.000 0.000 0.256 243 V C 2.264 178.227 176.094 -0.219 0.000 1.080 243 V CA 1.317 63.530 62.300 -0.145 0.000 1.102 243 V CB -0.888 30.853 31.823 -0.137 0.000 0.705 243 V HN 0.297 nan 8.190 nan 0.000 0.475 244 A N 0.243 122.887 122.820 -0.292 0.000 2.206 244 A HA 0.100 4.420 4.320 0.000 0.000 0.211 244 A C 1.226 178.825 177.584 0.025 0.000 1.158 244 A CA 0.470 52.332 52.037 -0.293 0.000 0.761 244 A CB -0.498 18.280 19.000 -0.369 0.000 0.801 244 A HN 0.624 nan 8.150 nan 0.000 0.473 245 E N 1.669 121.871 120.200 0.004 0.000 2.417 245 E HA 0.266 4.616 4.350 0.000 0.000 0.261 245 E C -2.381 174.215 176.600 -0.007 0.000 1.000 245 E CA -1.820 54.580 56.400 0.000 0.000 0.919 245 E CB 0.186 29.869 29.700 -0.028 0.000 0.955 245 E HN 0.223 nan 8.360 nan 0.000 0.455 246 P HA 0.023 nan 4.420 nan 0.000 0.269 246 P C -0.596 176.697 177.300 -0.012 0.000 1.215 246 P CA -0.060 63.035 63.100 -0.008 0.000 0.780 246 P CB 0.487 32.168 31.700 -0.033 0.000 0.898 247 E N 1.401 121.602 120.200 0.001 0.000 2.408 247 E HA 0.056 4.407 4.350 0.000 0.000 0.259 247 E C 0.153 176.742 176.600 -0.017 0.000 1.110 247 E CA -0.054 56.346 56.400 -0.001 0.000 0.929 247 E CB 0.399 30.107 29.700 0.014 0.000 0.971 247 E HN 0.327 nan 8.360 nan 0.000 0.438 248 K N 1.185 121.563 120.400 -0.037 0.000 2.469 248 K HA 0.124 4.445 4.320 0.000 0.000 0.274 248 K C 0.143 176.692 176.600 -0.086 0.000 0.983 248 K CA 0.443 56.676 56.287 -0.090 0.000 0.974 248 K CB 0.327 32.730 32.500 -0.162 0.000 0.913 248 K HN 0.348 nan 8.250 nan 0.000 0.493 249 I N 2.869 123.378 120.570 -0.102 0.000 2.436 249 I HA 0.180 4.350 4.170 0.000 0.000 0.289 249 I C -0.707 175.369 176.117 -0.069 0.000 1.010 249 I CA -0.935 60.346 61.300 -0.032 0.000 1.098 249 I CB 1.058 39.056 38.000 -0.003 0.000 1.266 249 I HN 0.431 nan 8.210 nan 0.000 0.434 250 Y N 3.487 123.796 120.300 0.015 0.000 2.301 250 Y HA 0.290 4.840 4.550 0.000 0.000 0.325 250 Y C 1.200 177.100 175.900 0.001 0.000 1.203 250 Y CA 0.097 58.208 58.100 0.019 0.000 1.255 250 Y CB 1.647 40.117 38.460 0.018 0.000 1.232 250 Y HN 0.675 nan 8.280 nan 0.000 0.501 251 A N 2.666 125.581 122.820 0.158 0.000 1.970 251 A HA -0.010 4.310 4.320 0.000 0.000 0.216 251 A C 0.985 178.557 177.584 -0.019 0.000 1.170 251 A CA 0.471 52.515 52.037 0.013 0.000 0.645 251 A CB -0.579 18.369 19.000 -0.085 0.000 0.816 251 A HN 0.944 nan 8.150 nan 0.000 0.447 252 M N -0.288 119.342 119.600 0.051 0.000 2.573 252 M HA -0.104 4.377 4.480 0.000 0.000 0.184 252 M C -2.340 173.938 176.300 -0.037 0.000 0.953 252 M CA 0.086 55.394 55.300 0.012 0.000 0.592 252 M CB -1.469 31.132 32.600 0.002 0.000 1.151 252 M HN 0.288 nan 8.290 nan 0.000 0.850 253 P HA 0.029 nan 4.420 nan 0.000 0.268 253 P C -0.358 176.937 177.300 -0.009 0.000 1.205 253 P CA 0.157 63.223 63.100 -0.056 0.000 0.771 253 P CB 0.503 32.230 31.700 0.045 0.000 0.858 254 D N 4.231 124.620 120.400 -0.019 0.000 2.346 254 D HA 0.036 4.677 4.640 0.000 0.000 0.260 254 D C -1.257 175.046 176.300 0.005 0.000 1.252 254 D CA -1.895 52.099 54.000 -0.011 0.000 0.895 254 D CB 0.658 41.447 40.800 -0.018 0.000 1.097 254 D HN 0.213 nan 8.370 nan 0.000 0.489 255 P HA -0.055 nan 4.420 nan 0.000 0.237 255 P C 0.976 178.281 177.300 0.008 0.000 1.178 255 P CA 0.653 63.760 63.100 0.013 0.000 0.766 255 P CB 0.046 31.751 31.700 0.008 0.000 0.876 256 T N -3.825 110.731 114.554 0.003 0.000 3.065 256 T HA 0.131 4.481 4.350 0.000 0.000 0.252 256 T C 0.697 175.399 174.700 0.002 0.000 1.099 256 T CA -0.031 62.069 62.100 0.001 0.000 1.063 256 T CB -0.509 68.357 68.868 -0.003 0.000 0.948 256 T HN -0.198 nan 8.240 nan 0.000 0.506 257 V N 3.728 123.644 119.914 0.004 0.000 2.439 257 V HA 0.402 4.522 4.120 0.000 0.000 0.282 257 V C -2.288 173.812 176.094 0.011 0.000 1.039 257 V CA -2.221 60.082 62.300 0.004 0.000 0.913 257 V CB 1.249 33.072 31.823 0.000 0.000 0.983 257 V HN 0.243 nan 8.190 nan 0.000 0.460 258 P HA 0.110 nan 4.420 nan 0.000 0.268 258 P C -0.590 176.721 177.300 0.018 0.000 1.205 258 P CA -0.261 62.846 63.100 0.012 0.000 0.771 258 P CB 0.327 32.032 31.700 0.009 0.000 0.858 259 D N 1.082 121.496 120.400 0.024 0.000 2.455 259 D HA 0.250 4.890 4.640 0.000 0.000 0.241 259 D C 0.486 176.801 176.300 0.025 0.000 1.138 259 D CA 0.952 54.971 54.000 0.032 0.000 0.877 259 D CB 0.185 41.004 40.800 0.032 0.000 1.187 259 D HN 0.416 nan 8.370 nan 0.000 0.451 260 S N 0.404 116.121 115.700 0.029 0.000 2.615 260 S HA 0.177 4.647 4.470 0.000 0.000 0.268 260 S C 0.490 175.107 174.600 0.028 0.000 1.146 260 S CA -0.723 57.490 58.200 0.023 0.000 0.818 260 S CB 1.360 64.569 63.200 0.015 0.000 1.111 260 S HN 0.290 nan 8.310 nan 0.000 0.465 261 D N 1.082 121.496 120.400 0.024 0.000 2.117 261 D HA -0.148 4.492 4.640 0.000 0.000 0.197 261 D C 1.849 178.161 176.300 0.020 0.000 0.987 261 D CA 1.066 55.083 54.000 0.028 0.000 0.829 261 D CB -0.453 40.363 40.800 0.027 0.000 0.961 261 D HN 0.417 nan 8.370 nan 0.000 0.460 262 I N 1.206 121.782 120.570 0.010 0.000 2.226 262 I HA -0.199 3.971 4.170 0.000 0.000 0.245 262 I C 2.518 178.633 176.117 -0.004 0.000 1.100 262 I CA 0.953 62.251 61.300 -0.002 0.000 1.374 262 I CB -1.092 36.904 38.000 -0.007 0.000 1.057 262 I HN 0.143 nan 8.210 nan 0.000 0.413 263 K N 1.078 121.482 120.400 0.006 0.000 2.057 263 K HA -0.164 4.156 4.320 0.000 0.000 0.207 263 K C 2.216 178.821 176.600 0.009 0.000 1.049 263 K CA 1.617 57.907 56.287 0.005 0.000 0.931 263 K CB -0.006 32.509 32.500 0.024 0.000 0.714 263 K HN 0.238 nan 8.250 nan 0.000 0.440 264 A N 1.392 124.242 122.820 0.051 0.000 1.877 264 A HA -0.141 4.179 4.320 0.000 0.000 0.216 264 A C 2.141 179.728 177.584 0.006 0.000 1.186 264 A CA 1.426 53.520 52.037 0.094 0.000 0.620 264 A CB -0.656 18.415 19.000 0.118 0.000 0.822 264 A HN 0.325 nan 8.150 nan 0.000 0.443 265 L N -0.819 120.403 121.223 -0.002 0.000 2.046 265 L HA -0.157 4.183 4.340 0.000 0.000 0.208 265 L C 2.802 179.644 176.870 -0.048 0.000 1.077 265 L CA 1.709 56.537 54.840 -0.020 0.000 0.747 265 L CB -1.031 41.020 42.059 -0.012 0.000 0.896 265 L HN 0.348 nan 8.230 nan 0.000 0.432 266 T N -0.992 113.531 114.554 -0.052 0.000 2.684 266 T HA -0.202 4.148 4.350 0.000 0.000 0.267 266 T C 1.905 176.541 174.700 -0.107 0.000 1.036 266 T CA 2.035 64.095 62.100 -0.067 0.000 1.148 266 T CB -0.366 68.468 68.868 -0.056 0.000 0.863 266 T HN 0.361 nan 8.240 nan 0.000 0.436 267 T N 2.456 116.913 114.554 -0.162 0.000 2.684 267 T HA -0.005 4.345 4.350 0.000 0.000 0.267 267 T C 2.011 176.541 174.700 -0.283 0.000 1.036 267 T CA 1.014 62.938 62.100 -0.293 0.000 1.148 267 T CB -0.525 68.005 68.868 -0.563 0.000 0.863 267 T HN 0.245 nan 8.240 nan 0.000 0.436 268 L N 0.313 121.393 121.223 -0.239 0.000 2.046 268 L HA -0.109 4.231 4.340 0.000 0.000 0.208 268 L C 2.966 179.791 176.870 -0.076 0.000 1.077 268 L CA 0.896 55.631 54.840 -0.174 0.000 0.747 268 L CB -0.716 41.243 42.059 -0.167 0.000 0.896 268 L HN 0.387 nan 8.230 nan 0.000 0.432 269 C N -0.108 119.162 119.300 -0.049 0.000 2.413 269 C HA -0.222 4.238 4.460 0.000 0.000 0.276 269 C C 2.563 177.530 174.990 -0.039 0.000 1.236 269 C CA 1.274 60.284 59.018 -0.013 0.000 1.735 269 C CB -0.749 26.984 27.740 -0.013 0.000 2.031 269 C HN 0.604 nan 8.230 nan 0.000 0.474 270 D N 0.099 120.461 120.400 -0.065 0.000 2.097 270 D HA -0.145 4.496 4.640 0.000 0.000 0.195 270 D C 1.954 178.221 176.300 -0.055 0.000 0.989 270 D CA 1.005 54.967 54.000 -0.064 0.000 0.827 270 D CB -0.225 40.530 40.800 -0.074 0.000 0.966 270 D HN 0.268 nan 8.370 nan 0.000 0.456 271 L N 0.600 121.784 121.223 -0.064 0.000 1.989 271 L HA -0.062 4.278 4.340 0.000 0.000 0.211 271 L C 2.191 179.057 176.870 -0.007 0.000 1.071 271 L CA 2.338 57.157 54.840 -0.036 0.000 0.749 271 L CB -1.155 40.879 42.059 -0.042 0.000 0.890 271 L HN 0.105 nan 8.230 nan 0.000 0.431 272 A N -0.839 121.983 122.820 0.003 0.000 1.908 272 A HA -0.242 4.079 4.320 0.000 0.000 0.218 272 A C 2.011 179.580 177.584 -0.025 0.000 1.181 272 A CA 1.950 54.003 52.037 0.025 0.000 0.627 272 A CB -0.945 18.087 19.000 0.054 0.000 0.818 272 A HN 0.566 nan 8.150 nan 0.000 0.445 273 D N -0.542 119.823 120.400 -0.058 0.000 2.123 273 D HA -0.133 4.507 4.640 0.000 0.000 0.196 273 D C 2.209 178.466 176.300 -0.071 0.000 0.992 273 D CA 1.227 55.168 54.000 -0.098 0.000 0.833 273 D CB -0.335 40.408 40.800 -0.095 0.000 0.954 273 D HN 0.460 nan 8.370 nan 0.000 0.455 274 R N 0.542 121.018 120.500 -0.041 0.000 2.075 274 R HA -0.059 4.281 4.340 0.000 0.000 0.232 274 R C 2.236 178.531 176.300 -0.008 0.000 1.126 274 R CA 0.893 56.980 56.100 -0.022 0.000 0.963 274 R CB -0.111 30.183 30.300 -0.010 0.000 0.858 274 R HN 0.333 nan 8.270 nan 0.000 0.435 275 E N 0.716 120.915 120.200 -0.001 0.000 2.077 275 E HA -0.182 4.168 4.350 0.000 0.000 0.193 275 E C 2.074 178.686 176.600 0.021 0.000 0.989 275 E CA 1.013 57.419 56.400 0.011 0.000 0.800 275 E CB -0.098 29.618 29.700 0.027 0.000 0.746 275 E HN 0.290 nan 8.360 nan 0.000 0.452 276 L N 0.526 121.754 121.223 0.010 0.000 2.046 276 L HA -0.191 4.149 4.340 0.000 0.000 0.208 276 L C 2.495 179.388 176.870 0.040 0.000 1.077 276 L CA 0.682 55.538 54.840 0.027 0.000 0.747 276 L CB -0.443 41.551 42.059 -0.108 0.000 0.896 276 L HN 0.044 nan 8.230 nan 0.000 0.432 277 V N -0.591 119.321 119.914 -0.002 0.000 2.287 277 V HA -0.276 3.844 4.120 0.000 0.000 0.248 277 V C 2.412 178.544 176.094 0.064 0.000 1.053 277 V CA 1.750 64.062 62.300 0.020 0.000 1.027 277 V CB -0.344 31.478 31.823 -0.002 0.000 0.646 277 V HN 0.215 nan 8.190 nan 0.000 0.447 278 V N -0.358 119.591 119.914 0.058 0.000 2.307 278 V HA -0.240 3.880 4.120 0.000 0.000 0.245 278 V C 2.190 178.364 176.094 0.133 0.000 1.045 278 V CA 2.103 64.450 62.300 0.078 0.000 1.024 278 V CB -0.508 31.339 31.823 0.041 0.000 0.651 278 V HN 0.427 nan 8.190 nan 0.000 0.449 279 I N -0.215 120.425 120.570 0.115 0.000 2.151 279 I HA -0.313 3.858 4.170 0.000 0.000 0.243 279 I C 2.309 178.609 176.117 0.306 0.000 1.080 279 I CA 1.943 63.359 61.300 0.193 0.000 1.339 279 I CB -0.344 37.740 38.000 0.140 0.000 1.039 279 I HN 0.246 nan 8.210 nan 0.000 0.409 280 I N 0.469 121.177 120.570 0.228 0.000 2.208 280 I HA -0.255 3.915 4.170 0.000 0.000 0.245 280 I C 2.628 178.829 176.117 0.140 0.000 1.097 280 I CA 1.752 63.171 61.300 0.199 0.000 1.363 280 I CB -0.842 37.284 38.000 0.211 0.000 1.051 280 I HN 0.287 nan 8.210 nan 0.000 0.413 281 G N -0.166 108.720 108.800 0.144 0.000 2.402 281 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 281 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 281 G C 1.407 176.388 174.900 0.135 0.000 1.162 281 G CA 0.540 45.704 45.100 0.106 0.000 0.777 281 G HN 0.566 nan 8.290 nan 0.000 0.539 282 W N 1.921 123.235 121.300 0.024 0.000 2.338 282 W HA 0.043 4.703 4.660 0.000 0.000 0.304 282 W C 2.575 179.063 176.519 -0.051 0.000 1.212 282 W CA 2.138 59.512 57.345 0.049 0.000 1.264 282 W CB -0.185 29.263 29.460 -0.020 0.000 1.142 282 W HN 0.227 nan 8.180 nan 0.000 0.512 283 A N 0.702 123.354 122.820 -0.279 0.000 1.972 283 A HA -0.201 4.119 4.320 0.000 0.000 0.219 283 A C 1.918 179.097 177.584 -0.676 0.000 1.169 283 A CA 1.847 53.337 52.037 -0.913 0.000 0.635 283 A CB -0.699 17.683 19.000 -1.030 0.000 0.810 283 A HN 0.434 nan 8.150 nan 0.000 0.446 284 K N -0.883 119.342 120.400 -0.293 0.000 2.280 284 K HA -0.121 4.199 4.320 0.000 0.000 0.202 284 K C 1.478 177.943 176.600 -0.224 0.000 1.047 284 K CA 1.127 57.337 56.287 -0.129 0.000 0.942 284 K CB -0.237 32.181 32.500 -0.136 0.000 0.739 284 K HN 0.602 nan 8.250 nan 0.000 0.457 285 H N 0.268 119.241 119.070 -0.162 0.000 2.529 285 H HA 0.093 4.649 4.556 0.000 0.000 0.277 285 H C 0.602 175.901 175.328 -0.047 0.000 0.999 285 H CA 0.430 56.432 56.048 -0.077 0.000 1.256 285 H CB 0.019 29.668 29.762 -0.187 0.000 1.402 285 H HN 0.090 nan 8.280 nan 0.000 0.566 286 I N 4.536 125.011 120.570 -0.159 0.000 2.517 286 I HA 0.031 4.201 4.170 0.000 0.000 0.285 286 I C -1.871 174.240 176.117 -0.009 0.000 1.106 286 I CA -1.739 59.471 61.300 -0.149 0.000 1.402 286 I CB 0.859 38.642 38.000 -0.362 0.000 1.399 286 I HN -0.167 nan 8.210 nan 0.000 0.535 287 P HA -0.008 nan 4.420 nan 0.000 0.260 287 P C 0.829 178.135 177.300 0.010 0.000 1.185 287 P CA 0.702 63.791 63.100 -0.019 0.000 0.763 287 P CB 0.638 32.305 31.700 -0.055 0.000 0.776 288 G N 3.261 112.071 108.800 0.016 0.000 2.234 288 G HA2 -0.378 3.582 3.960 0.000 0.000 0.235 288 G HA3 -0.378 3.582 3.960 0.000 0.000 0.235 288 G C 0.657 175.572 174.900 0.025 0.000 0.997 288 G CA 0.192 45.299 45.100 0.011 0.000 0.623 288 G HN 0.469 nan 8.290 nan 0.000 0.514 289 F N 2.536 122.440 119.950 -0.077 0.000 2.075 289 F HA 0.092 4.619 4.527 0.000 0.000 0.297 289 F C 2.484 178.244 175.800 -0.066 0.000 1.113 289 F CA 2.520 60.471 58.000 -0.082 0.000 1.218 289 F CB -0.174 38.752 39.000 -0.124 0.000 0.984 289 F HN 0.142 nan 8.300 nan 0.000 0.472 290 S N -0.737 114.985 115.700 0.037 0.000 2.603 290 S HA -0.072 4.398 4.470 0.000 0.000 0.229 290 S C 1.605 176.145 174.600 -0.099 0.000 0.972 290 S CA 1.109 59.286 58.200 -0.038 0.000 0.935 290 S CB -0.400 62.824 63.200 0.040 0.000 0.769 290 S HN 0.450 nan 8.310 nan 0.000 0.536 291 T N 1.934 116.423 114.554 -0.109 0.000 3.035 291 T HA 0.248 4.598 4.350 0.000 0.000 0.259 291 T C 0.752 175.375 174.700 -0.129 0.000 1.078 291 T CA 0.089 62.133 62.100 -0.094 0.000 1.132 291 T CB -0.063 68.768 68.868 -0.063 0.000 0.900 291 T HN 0.248 nan 8.240 nan 0.000 0.480 292 L N 2.662 123.763 121.223 -0.203 0.000 2.483 292 L HA 0.101 4.442 4.340 0.000 0.000 0.277 292 L C 1.143 177.899 176.870 -0.189 0.000 1.248 292 L CA -0.536 54.175 54.840 -0.215 0.000 0.825 292 L CB -0.011 41.845 42.059 -0.338 0.000 1.096 292 L HN 0.275 nan 8.230 nan 0.000 0.512 293 S N 1.086 116.703 115.700 -0.139 0.000 2.576 293 S HA 0.003 4.473 4.470 0.000 0.000 0.272 293 S C 0.864 175.389 174.600 -0.125 0.000 1.352 293 S CA -0.588 57.549 58.200 -0.105 0.000 1.021 293 S CB 0.775 63.933 63.200 -0.071 0.000 0.887 293 S HN 0.558 nan 8.310 nan 0.000 0.542 294 L N 2.548 123.721 121.223 -0.084 0.000 2.043 294 L HA -0.030 4.311 4.340 0.000 0.000 0.212 294 L C 2.623 179.463 176.870 -0.050 0.000 1.075 294 L CA 2.514 57.316 54.840 -0.062 0.000 0.752 294 L CB -1.561 40.484 42.059 -0.023 0.000 0.891 294 L HN 0.961 nan 8.230 nan 0.000 0.432 295 A N -0.839 121.957 122.820 -0.040 0.000 1.883 295 A HA -0.252 4.068 4.320 0.000 0.000 0.217 295 A C 2.036 179.601 177.584 -0.033 0.000 1.186 295 A CA 2.070 54.092 52.037 -0.025 0.000 0.624 295 A CB -0.911 18.076 19.000 -0.022 0.000 0.822 295 A HN 0.547 nan 8.150 nan 0.000 0.444 296 D N -0.625 119.735 120.400 -0.066 0.000 2.117 296 D HA -0.114 4.526 4.640 0.000 0.000 0.198 296 D C 2.264 178.490 176.300 -0.122 0.000 0.982 296 D CA 1.313 55.265 54.000 -0.080 0.000 0.828 296 D CB -0.414 40.325 40.800 -0.103 0.000 0.967 296 D HN 0.625 nan 8.370 nan 0.000 0.464 297 Q N -0.385 119.277 119.800 -0.231 0.000 2.061 297 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 297 Q C 2.192 178.210 176.000 0.029 0.000 0.984 297 Q CA 1.012 56.645 55.803 -0.283 0.000 0.846 297 Q CB -0.081 28.434 28.738 -0.372 0.000 0.902 297 Q HN 0.263 nan 8.270 nan 0.000 0.421 298 M N 0.174 119.777 119.600 0.005 0.000 2.080 298 M HA -0.147 4.334 4.480 0.000 0.000 0.260 298 M C 2.246 178.530 176.300 -0.027 0.000 1.068 298 M CA 1.421 56.726 55.300 0.008 0.000 1.109 298 M CB -0.941 31.689 32.600 0.050 0.000 1.342 298 M HN 0.099 nan 8.290 nan 0.000 0.405 299 S N 0.915 116.624 115.700 0.016 0.000 2.356 299 S HA -0.052 4.418 4.470 0.000 0.000 0.223 299 S C 2.066 176.696 174.600 0.050 0.000 1.032 299 S CA 0.997 59.230 58.200 0.055 0.000 1.005 299 S CB -0.337 62.909 63.200 0.077 0.000 0.867 299 S HN 0.399 nan 8.310 nan 0.000 0.449 300 L N 0.907 122.167 121.223 0.062 0.000 2.017 300 L HA -0.123 4.217 4.340 0.000 0.000 0.208 300 L C 2.306 179.216 176.870 0.066 0.000 1.073 300 L CA 1.201 56.102 54.840 0.102 0.000 0.745 300 L CB -0.633 41.556 42.059 0.216 0.000 0.894 300 L HN 0.299 nan 8.230 nan 0.000 0.432 301 L N -0.738 120.487 121.223 0.003 0.000 2.046 301 L HA -0.249 4.091 4.340 0.000 0.000 0.208 301 L C 2.687 179.384 176.870 -0.288 0.000 1.077 301 L CA 1.350 56.073 54.840 -0.195 0.000 0.747 301 L CB -0.468 41.337 42.059 -0.423 0.000 0.896 301 L HN 0.342 nan 8.230 nan 0.000 0.432 302 Q N -1.059 118.573 119.800 -0.280 0.000 2.224 302 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 302 Q C 2.283 178.455 176.000 0.288 0.000 0.970 302 Q CA 1.363 57.212 55.803 0.077 0.000 0.865 302 Q CB 0.025 28.855 28.738 0.153 0.000 0.922 302 Q HN 0.411 nan 8.270 nan 0.000 0.445 303 S N -0.028 115.750 115.700 0.131 0.000 2.439 303 S HA 0.083 4.553 4.470 0.000 0.000 0.224 303 S C 1.714 176.309 174.600 -0.009 0.000 1.029 303 S CA 0.658 58.901 58.200 0.072 0.000 0.946 303 S CB 0.282 63.512 63.200 0.051 0.000 0.797 303 S HN 0.423 nan 8.310 nan 0.000 0.504 304 A N 1.256 124.092 122.820 0.027 0.000 2.197 304 A HA 0.132 4.452 4.320 0.000 0.000 0.210 304 A C 1.797 179.381 177.584 0.001 0.000 1.180 304 A CA -0.065 51.974 52.037 0.004 0.000 0.846 304 A CB -0.603 18.434 19.000 0.062 0.000 0.884 304 A HN 0.785 nan 8.150 nan 0.000 0.487 305 W N -0.825 120.490 121.300 0.024 0.000 2.338 305 W HA -0.245 4.415 4.660 0.000 0.000 0.304 305 W C 1.504 178.043 176.519 0.033 0.000 1.212 305 W CA 1.658 59.044 57.345 0.068 0.000 1.264 305 W CB -1.020 28.569 29.460 0.215 0.000 1.142 305 W HN 0.342 nan 8.180 nan 0.000 0.512 306 M N 1.861 121.032 119.600 -0.715 0.000 2.200 306 M HA -0.082 4.398 4.480 0.000 0.000 0.265 306 M C 2.088 178.241 176.300 -0.246 0.000 1.066 306 M CA 1.913 56.825 55.300 -0.647 0.000 1.127 306 M CB -0.604 31.348 32.600 -1.080 0.000 1.379 306 M HN 0.008 nan 8.290 nan 0.000 0.420 307 E N -0.147 119.936 120.200 -0.195 0.000 2.110 307 E HA -0.189 4.161 4.350 0.000 0.000 0.193 307 E C 1.992 178.578 176.600 -0.024 0.000 0.988 307 E CA 1.687 58.040 56.400 -0.077 0.000 0.804 307 E CB -0.331 29.338 29.700 -0.052 0.000 0.745 307 E HN 0.570 nan 8.360 nan 0.000 0.458 308 I N 0.930 121.492 120.570 -0.013 0.000 2.252 308 I HA -0.265 3.905 4.170 0.000 0.000 0.245 308 I C 2.344 178.454 176.117 -0.011 0.000 1.102 308 I CA 0.860 62.140 61.300 -0.034 0.000 1.385 308 I CB -0.184 37.790 38.000 -0.043 0.000 1.064 308 I HN 0.101 nan 8.210 nan 0.000 0.414 309 L N 0.378 121.626 121.223 0.041 0.000 2.017 309 L HA -0.233 4.107 4.340 0.000 0.000 0.208 309 L C 2.542 179.447 176.870 0.057 0.000 1.073 309 L CA 1.620 56.504 54.840 0.072 0.000 0.745 309 L CB -0.442 41.702 42.059 0.142 0.000 0.894 309 L HN 0.214 nan 8.230 nan 0.000 0.432 310 I N -0.747 119.846 120.570 0.037 0.000 2.252 310 I HA -0.297 3.873 4.170 0.000 0.000 0.245 310 I C 2.442 178.589 176.117 0.049 0.000 1.102 310 I CA 0.863 62.183 61.300 0.033 0.000 1.385 310 I CB -0.158 37.853 38.000 0.017 0.000 1.064 310 I HN 0.203 nan 8.210 nan 0.000 0.414 311 L N 1.140 122.415 121.223 0.087 0.000 2.127 311 L HA -0.118 4.222 4.340 0.000 0.000 0.211 311 L C 2.301 179.311 176.870 0.234 0.000 1.089 311 L CA 2.038 56.984 54.840 0.178 0.000 0.757 311 L CB -1.207 40.964 42.059 0.187 0.000 0.899 311 L HN 0.209 nan 8.230 nan 0.000 0.434 312 G N -1.304 107.608 108.800 0.187 0.000 2.433 312 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 312 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 312 G C 1.574 176.449 174.900 -0.043 0.000 1.186 312 G CA 1.103 46.283 45.100 0.134 0.000 0.779 312 G HN 0.298 nan 8.290 nan 0.000 0.543 313 V N 0.569 120.430 119.914 -0.088 0.000 2.252 313 V HA -0.224 3.896 4.120 0.000 0.000 0.249 313 V C 3.066 179.018 176.094 -0.236 0.000 1.056 313 V CA 1.742 63.888 62.300 -0.257 0.000 1.022 313 V CB -0.711 30.860 31.823 -0.420 0.000 0.641 313 V HN 0.244 nan 8.190 nan 0.000 0.445 314 V N -1.013 118.827 119.914 -0.124 0.000 2.252 314 V HA -0.340 3.780 4.120 0.000 0.000 0.249 314 V C 2.208 178.224 176.094 -0.130 0.000 1.056 314 V CA 2.743 65.004 62.300 -0.065 0.000 1.022 314 V CB -0.812 31.067 31.823 0.093 0.000 0.641 314 V HN 0.653 nan 8.190 nan 0.000 0.445 315 Y N 1.145 121.238 120.300 -0.345 0.000 2.181 315 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 315 Y C 2.673 178.331 175.900 -0.402 0.000 1.146 315 Y CA 1.688 59.447 58.100 -0.567 0.000 1.164 315 Y CB -0.248 37.359 38.460 -1.422 0.000 0.982 315 Y HN 0.110 nan 8.280 nan 0.000 0.515 316 R N -0.805 119.480 120.500 -0.359 0.000 2.193 316 R HA -0.075 4.266 4.340 0.000 0.000 0.229 316 R C 1.725 177.833 176.300 -0.320 0.000 1.110 316 R CA 1.253 57.160 56.100 -0.320 0.000 0.988 316 R CB -0.222 29.932 30.300 -0.243 0.000 0.871 316 R HN 0.217 nan 8.270 nan 0.000 0.458 317 S N 0.487 116.009 115.700 -0.297 0.000 2.556 317 S HA 0.168 4.638 4.470 0.000 0.000 0.216 317 S C 1.587 176.174 174.600 -0.022 0.000 0.970 317 S CA -0.124 57.955 58.200 -0.202 0.000 0.912 317 S CB 0.256 63.321 63.200 -0.225 0.000 0.790 317 S HN 0.196 nan 8.310 nan 0.000 0.504 318 L N 1.815 122.957 121.223 -0.136 0.000 2.191 318 L HA -0.072 4.269 4.340 0.000 0.000 0.212 318 L C 2.278 179.126 176.870 -0.036 0.000 1.103 318 L CA 1.277 56.051 54.840 -0.110 0.000 0.769 318 L CB -0.562 41.348 42.059 -0.249 0.000 0.908 318 L HN 0.406 nan 8.230 nan 0.000 0.438 319 S N -1.619 114.091 115.700 0.017 0.000 2.605 319 S HA 0.168 4.638 4.470 0.000 0.000 0.217 319 S C 0.306 174.780 174.600 -0.210 0.000 0.958 319 S CA -0.489 57.653 58.200 -0.098 0.000 0.919 319 S CB -0.204 62.887 63.200 -0.182 0.000 0.780 319 S HN 0.057 nan 8.310 nan 0.000 0.507 320 F N 1.559 121.449 119.950 -0.101 0.000 2.509 320 F HA 0.744 5.271 4.527 0.000 0.000 0.334 320 F C 0.366 176.128 175.800 -0.065 0.000 1.060 320 F CA -1.397 56.557 58.000 -0.078 0.000 0.997 320 F CB 0.993 39.943 39.000 -0.084 0.000 1.271 320 F HN -0.004 nan 8.300 nan 0.000 0.488 321 E N 0.594 120.869 120.200 0.125 0.000 2.216 321 E HA 0.290 4.640 4.350 0.000 0.000 0.260 321 E C -1.078 175.554 176.600 0.054 0.000 0.880 321 E CA -0.438 55.994 56.400 0.054 0.000 0.765 321 E CB 0.378 30.084 29.700 0.011 0.000 1.174 321 E HN 0.529 nan 8.360 nan 0.000 0.417 322 D N 2.691 123.111 120.400 0.033 0.000 2.911 322 D HA -0.207 4.433 4.640 0.000 0.000 0.227 322 D C -0.701 175.609 176.300 0.016 0.000 1.164 322 D CA 1.231 55.241 54.000 0.017 0.000 0.782 322 D CB -0.798 40.008 40.800 0.011 0.000 1.094 322 D HN 0.628 nan 8.370 nan 0.000 0.425 323 E N -0.491 119.721 120.200 0.021 0.000 2.340 323 E HA 0.629 4.979 4.350 0.000 0.000 0.273 323 E C -0.198 176.344 176.600 -0.096 0.000 0.891 323 E CA -0.836 55.554 56.400 -0.016 0.000 0.757 323 E CB 2.170 31.881 29.700 0.019 0.000 1.231 323 E HN -0.025 nan 8.360 nan 0.000 0.439 324 L N 1.957 123.099 121.223 -0.135 0.000 2.305 324 L HA 0.367 4.707 4.340 0.000 0.000 0.284 324 L C -0.471 176.201 176.870 -0.330 0.000 1.013 324 L CA -1.013 53.672 54.840 -0.257 0.000 0.819 324 L CB 1.715 43.628 42.059 -0.243 0.000 1.227 324 L HN 0.314 nan 8.230 nan 0.000 0.417 325 V N 4.282 123.912 119.914 -0.474 0.000 2.223 325 V HA 0.004 4.124 4.120 0.000 0.000 0.249 325 V C 0.675 176.587 176.094 -0.304 0.000 1.233 325 V CA -0.056 61.978 62.300 -0.443 0.000 1.131 325 V CB -0.625 30.797 31.823 -0.669 0.000 1.298 325 V HN 0.650 nan 8.190 nan 0.000 0.498 326 Y N 2.368 122.622 120.300 -0.076 0.000 2.224 326 Y HA 0.122 4.672 4.550 0.000 0.000 0.289 326 Y C 1.392 177.294 175.900 0.002 0.000 1.146 326 Y CA 1.434 59.544 58.100 0.017 0.000 1.182 326 Y CB 0.216 38.771 38.460 0.159 0.000 0.983 326 Y HN 0.636 nan 8.280 nan 0.000 0.524 327 A N -1.479 121.425 122.820 0.140 0.000 2.599 327 A HA 0.390 4.710 4.320 0.000 0.000 0.290 327 A C -0.083 177.490 177.584 -0.017 0.000 1.101 327 A CA -0.403 51.649 52.037 0.024 0.000 0.674 327 A CB 0.240 19.282 19.000 0.070 0.000 1.277 327 A HN -0.023 nan 8.150 nan 0.000 0.419 328 D N 0.550 120.881 120.400 -0.114 0.000 2.218 328 D HA -0.092 4.548 4.640 0.000 0.000 0.204 328 D C 0.703 177.062 176.300 0.099 0.000 0.976 328 D CA 2.039 56.007 54.000 -0.052 0.000 0.853 328 D CB 0.101 40.829 40.800 -0.120 0.000 0.939 328 D HN 0.647 nan 8.370 nan 0.000 0.481 329 D N -1.656 118.867 120.400 0.204 0.000 2.388 329 D HA -0.065 4.575 4.640 0.000 0.000 0.221 329 D C -0.513 175.963 176.300 0.293 0.000 1.133 329 D CA -0.504 53.653 54.000 0.261 0.000 0.831 329 D CB -0.544 40.468 40.800 0.354 0.000 0.962 329 D HN 0.124 nan 8.370 nan 0.000 0.502 330 Y N 0.768 121.104 120.300 0.059 0.000 2.489 330 Y HA 0.354 4.904 4.550 0.000 0.000 0.339 330 Y C -1.407 174.528 175.900 0.058 0.000 1.135 330 Y CA -0.935 57.200 58.100 0.059 0.000 1.321 330 Y CB 0.447 38.948 38.460 0.067 0.000 1.098 330 Y HN -0.123 nan 8.280 nan 0.000 0.590 331 I N 5.427 125.904 120.570 -0.156 0.000 2.330 331 I HA 0.392 4.563 4.170 0.000 0.000 0.289 331 I C -0.405 175.592 176.117 -0.201 0.000 1.001 331 I CA -0.553 60.651 61.300 -0.161 0.000 1.193 331 I CB 1.359 39.264 38.000 -0.159 0.000 1.345 331 I HN 0.391 nan 8.210 nan 0.000 0.461 332 M N 6.224 125.753 119.600 -0.118 0.000 2.080 332 M HA 0.220 4.700 4.480 0.000 0.000 0.350 332 M C -0.500 175.772 176.300 -0.047 0.000 1.173 332 M CA -0.728 54.513 55.300 -0.099 0.000 1.052 332 M CB 0.872 33.487 32.600 0.025 0.000 1.577 332 M HN 0.508 nan 8.290 nan 0.000 0.455 333 D N 1.450 121.819 120.400 -0.052 0.000 2.466 333 D HA 0.088 4.728 4.640 0.000 0.000 0.262 333 D C 0.676 176.969 176.300 -0.013 0.000 1.177 333 D CA -0.523 53.464 54.000 -0.022 0.000 1.035 333 D CB 0.622 41.412 40.800 -0.017 0.000 1.105 333 D HN 0.655 nan 8.370 nan 0.000 0.551 334 E N -0.702 119.495 120.200 -0.005 0.000 2.085 334 E HA -0.235 4.115 4.350 0.000 0.000 0.194 334 E C 0.970 177.568 176.600 -0.004 0.000 0.994 334 E CA 1.401 57.800 56.400 -0.002 0.000 0.801 334 E CB 0.042 29.742 29.700 -0.001 0.000 0.743 334 E HN 0.380 nan 8.360 nan 0.000 0.453 335 D N 0.300 120.695 120.400 -0.007 0.000 2.117 335 D HA -0.174 4.467 4.640 0.000 0.000 0.197 335 D C 2.020 178.314 176.300 -0.010 0.000 0.987 335 D CA 1.048 55.043 54.000 -0.007 0.000 0.829 335 D CB -0.244 40.551 40.800 -0.008 0.000 0.961 335 D HN 0.354 nan 8.370 nan 0.000 0.460 336 Q N 0.294 120.081 119.800 -0.022 0.000 2.084 336 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 336 Q C 2.321 178.314 176.000 -0.012 0.000 0.978 336 Q CA 1.159 56.943 55.803 -0.032 0.000 0.844 336 Q CB 0.002 28.691 28.738 -0.082 0.000 0.898 336 Q HN 0.113 nan 8.270 nan 0.000 0.426 337 S N 0.862 116.560 115.700 -0.003 0.000 2.368 337 S HA -0.134 4.336 4.470 0.000 0.000 0.225 337 S C 1.708 176.317 174.600 0.014 0.000 1.030 337 S CA 1.089 59.298 58.200 0.015 0.000 0.999 337 S CB -0.083 63.131 63.200 0.024 0.000 0.844 337 S HN 0.277 nan 8.310 nan 0.000 0.459 338 K N 1.030 121.434 120.400 0.008 0.000 2.032 338 K HA -0.069 4.251 4.320 0.000 0.000 0.209 338 K C 2.020 178.628 176.600 0.014 0.000 1.048 338 K CA 1.241 57.533 56.287 0.009 0.000 0.927 338 K CB -0.482 32.021 32.500 0.005 0.000 0.712 338 K HN 0.279 nan 8.250 nan 0.000 0.441 339 L N 0.327 121.557 121.223 0.012 0.000 2.079 339 L HA -0.180 4.160 4.340 0.000 0.000 0.210 339 L C 2.364 179.250 176.870 0.027 0.000 1.081 339 L CA 1.157 56.007 54.840 0.017 0.000 0.752 339 L CB -0.443 41.623 42.059 0.012 0.000 0.896 339 L HN 0.214 nan 8.230 nan 0.000 0.433 340 A N -0.550 122.289 122.820 0.031 0.000 2.208 340 A HA 0.253 4.574 4.320 0.000 0.000 0.209 340 A C 1.753 179.376 177.584 0.066 0.000 1.161 340 A CA 0.726 52.790 52.037 0.046 0.000 0.782 340 A CB -0.517 18.511 19.000 0.046 0.000 0.816 340 A HN 0.532 nan 8.150 nan 0.000 0.477 341 G N -1.203 107.630 108.800 0.055 0.000 2.147 341 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 341 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 341 G C 0.384 175.313 174.900 0.047 0.000 1.005 341 G CA 0.484 45.624 45.100 0.066 0.000 0.713 341 G HN 0.585 nan 8.290 nan 0.000 0.515 342 L N -0.483 120.759 121.223 0.031 0.000 2.965 342 L HA 0.357 4.697 4.340 0.000 0.000 0.254 342 L C 2.244 179.109 176.870 -0.008 0.000 1.220 342 L CA -0.428 54.416 54.840 0.007 0.000 1.023 342 L CB 0.210 42.302 42.059 0.054 0.000 1.355 342 L HN 0.221 nan 8.230 nan 0.000 0.545 343 L N 0.463 121.678 121.223 -0.014 0.000 2.012 343 L HA -0.205 4.136 4.340 0.000 0.000 0.210 343 L C 1.946 178.804 176.870 -0.021 0.000 1.073 343 L CA 2.078 56.911 54.840 -0.010 0.000 0.748 343 L CB -0.283 41.770 42.059 -0.010 0.000 0.891 343 L HN 0.244 nan 8.230 nan 0.000 0.431 344 D N -0.933 119.440 120.400 -0.045 0.000 2.117 344 D HA -0.162 4.478 4.640 0.000 0.000 0.198 344 D C 2.156 178.432 176.300 -0.041 0.000 0.982 344 D CA 1.200 55.172 54.000 -0.047 0.000 0.828 344 D CB -0.215 40.546 40.800 -0.065 0.000 0.967 344 D HN 0.248 nan 8.370 nan 0.000 0.464 345 L N 1.212 122.402 121.223 -0.056 0.000 2.027 345 L HA -0.069 4.272 4.340 0.000 0.000 0.206 345 L C 1.585 178.468 176.870 0.020 0.000 1.074 345 L CA 1.623 56.450 54.840 -0.023 0.000 0.745 345 L CB -0.851 41.190 42.059 -0.029 0.000 0.898 345 L HN -0.108 nan 8.230 nan 0.000 0.433 346 N N -0.005 118.719 118.700 0.039 0.000 2.223 346 N HA -0.153 4.587 4.740 0.000 0.000 0.185 346 N C 1.583 177.106 175.510 0.023 0.000 1.016 346 N CA 0.954 54.041 53.050 0.062 0.000 0.863 346 N CB -0.448 38.093 38.487 0.090 0.000 0.983 346 N HN 0.371 nan 8.380 nan 0.000 0.429 347 N N 0.912 119.616 118.700 0.007 0.000 2.166 347 N HA -0.054 4.686 4.740 0.000 0.000 0.186 347 N C 1.559 177.063 175.510 -0.010 0.000 1.019 347 N CA 1.081 54.128 53.050 -0.004 0.000 0.856 347 N CB -0.346 38.135 38.487 -0.009 0.000 0.993 347 N HN 0.236 nan 8.380 nan 0.000 0.426 348 A N 1.006 123.820 122.820 -0.010 0.000 1.902 348 A HA -0.047 4.273 4.320 0.000 0.000 0.217 348 A C 2.306 179.881 177.584 -0.015 0.000 1.181 348 A CA 0.836 52.864 52.037 -0.015 0.000 0.623 348 A CB -0.599 18.392 19.000 -0.013 0.000 0.818 348 A HN 0.229 nan 8.150 nan 0.000 0.443 349 I N -0.423 120.144 120.570 -0.004 0.000 2.286 349 I HA -0.250 3.920 4.170 0.000 0.000 0.248 349 I C 2.228 178.333 176.117 -0.021 0.000 1.115 349 I CA 1.053 62.348 61.300 -0.008 0.000 1.392 349 I CB -0.317 37.682 38.000 -0.003 0.000 1.065 349 I HN 0.271 nan 8.210 nan 0.000 0.418 350 L N 0.155 121.365 121.223 -0.021 0.000 2.201 350 L HA -0.223 4.117 4.340 0.000 0.000 0.212 350 L C 2.632 179.486 176.870 -0.027 0.000 1.105 350 L CA 1.090 55.916 54.840 -0.023 0.000 0.775 350 L CB -0.473 41.576 42.059 -0.016 0.000 0.913 350 L HN 0.361 nan 8.230 nan 0.000 0.440 351 Q N 0.370 120.151 119.800 -0.033 0.000 2.079 351 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 351 Q C 2.369 178.322 176.000 -0.079 0.000 0.974 351 Q CA 1.381 57.155 55.803 -0.049 0.000 0.840 351 Q CB -0.004 28.706 28.738 -0.046 0.000 0.898 351 Q HN 0.501 nan 8.270 nan 0.000 0.430 352 L N -0.256 120.920 121.223 -0.078 0.000 2.012 352 L HA -0.224 4.116 4.340 0.000 0.000 0.210 352 L C 2.419 179.238 176.870 -0.085 0.000 1.073 352 L CA 0.976 55.738 54.840 -0.129 0.000 0.748 352 L CB -0.509 41.531 42.059 -0.032 0.000 0.891 352 L HN 0.141 nan 8.230 nan 0.000 0.431 353 V N 0.005 119.922 119.914 0.004 0.000 2.287 353 V HA -0.357 3.763 4.120 0.000 0.000 0.248 353 V C 2.583 178.691 176.094 0.024 0.000 1.053 353 V CA 2.112 64.440 62.300 0.047 0.000 1.027 353 V CB -0.604 31.222 31.823 0.005 0.000 0.646 353 V HN 0.461 nan 8.190 nan 0.000 0.447 354 K N 0.260 120.650 120.400 -0.017 0.000 2.044 354 K HA -0.298 4.022 4.320 0.000 0.000 0.210 354 K C 2.337 178.919 176.600 -0.030 0.000 1.049 354 K CA 2.250 58.525 56.287 -0.021 0.000 0.927 354 K CB -0.227 32.254 32.500 -0.032 0.000 0.713 354 K HN 0.386 nan 8.250 nan 0.000 0.443 355 K N -0.627 119.719 120.400 -0.090 0.000 2.057 355 K HA -0.166 4.154 4.320 0.000 0.000 0.206 355 K C 2.085 178.652 176.600 -0.055 0.000 1.050 355 K CA 1.497 57.707 56.287 -0.127 0.000 0.935 355 K CB -0.141 32.206 32.500 -0.255 0.000 0.715 355 K HN 0.162 nan 8.250 nan 0.000 0.439 356 Y N 1.345 121.646 120.300 0.003 0.000 2.293 356 Y HA -0.100 4.451 4.550 0.000 0.000 0.291 356 Y C 2.080 177.982 175.900 0.003 0.000 1.137 356 Y CA 0.950 59.058 58.100 0.013 0.000 1.202 356 Y CB -0.148 38.328 38.460 0.027 0.000 0.990 356 Y HN 0.032 nan 8.280 nan 0.000 0.537 357 K N -0.085 120.394 120.400 0.132 0.000 2.026 357 K HA -0.165 4.155 4.320 0.000 0.000 0.208 357 K C 2.263 178.894 176.600 0.052 0.000 1.048 357 K CA 1.847 58.171 56.287 0.062 0.000 0.929 357 K CB -0.370 32.147 32.500 0.028 0.000 0.713 357 K HN 0.378 nan 8.250 nan 0.000 0.439 358 S N 0.720 116.445 115.700 0.041 0.000 2.423 358 S HA -0.086 4.384 4.470 0.000 0.000 0.231 358 S C 1.871 176.495 174.600 0.040 0.000 1.014 358 S CA 0.935 59.152 58.200 0.028 0.000 0.965 358 S CB -0.204 63.002 63.200 0.010 0.000 0.785 358 S HN 0.206 nan 8.310 nan 0.000 0.495 359 M N 0.706 120.347 119.600 0.068 0.000 2.556 359 M HA 0.247 4.727 4.480 0.000 0.000 0.245 359 M C -0.153 176.191 176.300 0.073 0.000 1.128 359 M CA 0.233 55.577 55.300 0.074 0.000 1.069 359 M CB -0.279 32.395 32.600 0.124 0.000 1.469 359 M HN 0.108 nan 8.290 nan 0.000 0.494 360 K N 1.534 121.984 120.400 0.082 0.000 3.393 360 K HA -0.159 4.161 4.320 0.000 0.000 0.272 360 K C -0.576 176.082 176.600 0.098 0.000 1.004 360 K CA -0.090 56.245 56.287 0.079 0.000 0.764 360 K CB -1.965 30.582 32.500 0.077 0.000 1.373 360 K HN 0.227 nan 8.250 nan 0.000 0.458 361 L N 1.876 123.165 121.223 0.110 0.000 2.559 361 L HA -0.027 4.313 4.340 0.000 0.000 0.274 361 L C 0.519 177.478 176.870 0.149 0.000 1.205 361 L CA 1.022 55.918 54.840 0.094 0.000 0.907 361 L CB 0.345 42.395 42.059 -0.016 0.000 1.153 361 L HN 0.157 nan 8.230 nan 0.000 0.490 362 E N 3.694 123.989 120.200 0.158 0.000 2.250 362 E HA 0.138 4.488 4.350 0.000 0.000 0.269 362 E C 0.439 177.120 176.600 0.136 0.000 1.018 362 E CA -0.574 55.940 56.400 0.188 0.000 0.873 362 E CB 1.302 31.137 29.700 0.223 0.000 1.134 362 E HN 0.551 nan 8.360 nan 0.000 0.403 363 K N 1.257 121.732 120.400 0.126 0.000 2.063 363 K HA -0.248 4.072 4.320 0.000 0.000 0.208 363 K C 1.345 177.887 176.600 -0.095 0.000 1.048 363 K CA 1.695 57.950 56.287 -0.054 0.000 0.928 363 K CB 0.129 32.648 32.500 0.030 0.000 0.713 363 K HN 0.371 nan 8.250 nan 0.000 0.442 364 E N 0.631 120.764 120.200 -0.112 0.000 2.118 364 E HA -0.192 4.158 4.350 0.000 0.000 0.195 364 E C 1.750 178.133 176.600 -0.361 0.000 0.992 364 E CA 1.711 57.930 56.400 -0.303 0.000 0.804 364 E CB 0.037 29.402 29.700 -0.559 0.000 0.741 364 E HN 0.423 nan 8.360 nan 0.000 0.458 365 E N -0.541 119.516 120.200 -0.239 0.000 2.072 365 E HA -0.123 4.227 4.350 0.000 0.000 0.190 365 E C 1.803 178.332 176.600 -0.118 0.000 0.982 365 E CA 0.632 56.943 56.400 -0.149 0.000 0.803 365 E CB -0.212 29.479 29.700 -0.015 0.000 0.755 365 E HN 0.224 nan 8.360 nan 0.000 0.453 366 F N 2.162 121.929 119.950 -0.305 0.000 2.065 366 F HA -0.256 4.271 4.527 0.000 0.000 0.298 366 F C 2.221 177.848 175.800 -0.289 0.000 1.112 366 F CA 1.771 59.538 58.000 -0.388 0.000 1.212 366 F CB -0.701 37.854 39.000 -0.742 0.000 0.975 366 F HN -0.071 nan 8.300 nan 0.000 0.476 367 V N -2.120 117.424 119.914 -0.615 0.000 2.515 367 V HA -0.179 3.941 4.120 0.000 0.000 0.250 367 V C 2.002 177.926 176.094 -0.284 0.000 1.058 367 V CA 2.301 64.236 62.300 -0.608 0.000 1.064 367 V CB -1.669 29.956 31.823 -0.330 0.000 0.675 367 V HN 0.462 nan 8.190 nan 0.000 0.461 368 T N 1.163 115.588 114.554 -0.216 0.000 2.812 368 T HA 0.067 4.417 4.350 0.000 0.000 0.264 368 T C 1.909 176.564 174.700 -0.076 0.000 1.042 368 T CA 1.913 63.945 62.100 -0.113 0.000 1.140 368 T CB -0.364 68.437 68.868 -0.112 0.000 0.870 368 T HN 0.424 nan 8.240 nan 0.000 0.445 369 L N 0.484 121.645 121.223 -0.102 0.000 2.083 369 L HA -0.077 4.263 4.340 0.000 0.000 0.209 369 L C 2.693 179.531 176.870 -0.053 0.000 1.083 369 L CA 1.256 56.068 54.840 -0.048 0.000 0.752 369 L CB -0.425 41.622 42.059 -0.019 0.000 0.899 369 L HN 0.206 nan 8.230 nan 0.000 0.433 370 K N 0.001 120.307 120.400 -0.157 0.000 2.026 370 K HA -0.177 4.143 4.320 0.000 0.000 0.208 370 K C 2.239 178.926 176.600 0.144 0.000 1.048 370 K CA 1.476 57.699 56.287 -0.107 0.000 0.929 370 K CB -0.240 32.028 32.500 -0.387 0.000 0.713 370 K HN 0.294 nan 8.250 nan 0.000 0.439 371 A N 1.423 124.349 122.820 0.177 0.000 1.902 371 A HA -0.146 4.174 4.320 0.000 0.000 0.217 371 A C 2.103 179.719 177.584 0.053 0.000 1.181 371 A CA 1.282 53.389 52.037 0.118 0.000 0.623 371 A CB -0.571 18.430 19.000 0.001 0.000 0.818 371 A HN 0.189 nan 8.150 nan 0.000 0.443 372 I N -0.186 120.406 120.570 0.037 0.000 2.226 372 I HA -0.296 3.875 4.170 0.000 0.000 0.245 372 I C 2.954 179.092 176.117 0.036 0.000 1.100 372 I CA 1.066 62.385 61.300 0.032 0.000 1.374 372 I CB -0.326 37.688 38.000 0.023 0.000 1.057 372 I HN 0.361 nan 8.210 nan 0.000 0.413 373 A N 0.633 123.478 122.820 0.041 0.000 1.933 373 A HA -0.218 4.102 4.320 0.000 0.000 0.218 373 A C 2.246 179.861 177.584 0.053 0.000 1.175 373 A CA 1.522 53.582 52.037 0.039 0.000 0.628 373 A CB -0.748 18.273 19.000 0.034 0.000 0.814 373 A HN 0.386 nan 8.150 nan 0.000 0.444 374 L N -0.184 121.089 121.223 0.084 0.000 1.994 374 L HA -0.081 4.259 4.340 0.000 0.000 0.208 374 L C 2.651 179.570 176.870 0.082 0.000 1.071 374 L CA 2.435 57.329 54.840 0.091 0.000 0.745 374 L CB -0.820 41.292 42.059 0.090 0.000 0.892 374 L HN 0.319 nan 8.230 nan 0.000 0.431 375 A N -0.964 121.898 122.820 0.070 0.000 1.969 375 A HA -0.174 4.147 4.320 0.000 0.000 0.218 375 A C 1.917 179.531 177.584 0.050 0.000 1.169 375 A CA 1.549 53.630 52.037 0.073 0.000 0.635 375 A CB -0.752 18.285 19.000 0.061 0.000 0.810 375 A HN 0.584 nan 8.150 nan 0.000 0.445 376 N N -0.135 118.586 118.700 0.036 0.000 2.295 376 N HA 0.012 4.752 4.740 0.000 0.000 0.221 376 N C 1.099 176.617 175.510 0.014 0.000 1.129 376 N CA 0.714 53.775 53.050 0.018 0.000 0.836 376 N CB -0.114 38.376 38.487 0.006 0.000 1.040 376 N HN 0.379 nan 8.380 nan 0.000 0.494 377 S N -1.078 114.635 115.700 0.023 0.000 2.603 377 S HA 0.021 4.491 4.470 0.000 0.000 0.220 377 S C 0.040 174.643 174.600 0.004 0.000 0.967 377 S CA -0.062 58.146 58.200 0.014 0.000 0.920 377 S CB 0.033 63.249 63.200 0.026 0.000 0.773 377 S HN 0.251 nan 8.310 nan 0.000 0.529 378 D N 1.293 121.694 120.400 0.001 0.000 2.835 378 D HA -0.136 4.504 4.640 0.000 0.000 0.230 378 D C -0.166 176.117 176.300 -0.029 0.000 1.130 378 D CA 0.940 54.932 54.000 -0.014 0.000 0.738 378 D CB -1.782 39.007 40.800 -0.018 0.000 1.090 378 D HN 0.555 nan 8.370 nan 0.000 0.433 379 S N -0.653 115.036 115.700 -0.019 0.000 2.549 379 S HA 0.125 4.595 4.470 0.000 0.000 0.286 379 S C 1.806 176.330 174.600 -0.127 0.000 1.314 379 S CA -0.133 58.042 58.200 -0.041 0.000 1.062 379 S CB 0.677 63.888 63.200 0.018 0.000 0.865 379 S HN 0.210 nan 8.310 nan 0.000 0.498 380 M N 3.631 123.048 119.600 -0.304 0.000 2.476 380 M HA -0.015 4.465 4.480 0.000 0.000 0.262 380 M C 0.539 176.588 176.300 -0.417 0.000 1.079 380 M CA 0.979 56.022 55.300 -0.428 0.000 1.104 380 M CB -0.246 31.991 32.600 -0.604 0.000 1.409 380 M HN 0.657 nan 8.290 nan 0.000 0.467 381 H N -0.234 118.835 119.070 -0.002 0.000 2.487 381 H HA 0.302 4.858 4.556 0.000 0.000 0.290 381 H C 0.060 175.381 175.328 -0.012 0.000 1.081 381 H CA -0.374 55.669 56.048 -0.009 0.000 1.116 381 H CB 0.236 29.990 29.762 -0.013 0.000 1.560 381 H HN 0.142 nan 8.280 nan 0.000 0.548 382 I N 1.768 122.367 120.570 0.049 0.000 2.618 382 I HA -0.070 4.100 4.170 0.000 0.000 0.284 382 I C 1.453 177.581 176.117 0.018 0.000 1.146 382 I CA 0.466 61.781 61.300 0.026 0.000 1.425 382 I CB 0.849 38.851 38.000 0.003 0.000 1.383 382 I HN 0.274 nan 8.210 nan 0.000 0.562 383 E N 2.933 123.137 120.200 0.006 0.000 2.042 383 E HA -0.113 4.237 4.350 0.000 0.000 0.189 383 E C 0.111 176.705 176.600 -0.010 0.000 0.974 383 E CA 0.823 57.222 56.400 -0.002 0.000 0.806 383 E CB 0.229 29.922 29.700 -0.012 0.000 0.769 383 E HN 0.504 nan 8.360 nan 0.000 0.451 384 D N 0.621 121.010 120.400 -0.018 0.000 2.505 384 D HA 0.081 4.721 4.640 0.000 0.000 0.242 384 D C 0.758 177.048 176.300 -0.017 0.000 1.136 384 D CA -0.173 53.815 54.000 -0.021 0.000 0.954 384 D CB 1.049 41.830 40.800 -0.031 0.000 1.002 384 D HN -0.172 nan 8.370 nan 0.000 0.512 385 V N 2.976 122.884 119.914 -0.011 0.000 2.332 385 V HA -0.267 3.853 4.120 0.000 0.000 0.248 385 V C 1.963 178.054 176.094 -0.006 0.000 1.055 385 V CA 1.739 64.034 62.300 -0.008 0.000 1.038 385 V CB -0.259 31.561 31.823 -0.006 0.000 0.651 385 V HN 0.400 nan 8.190 nan 0.000 0.450 386 E N 0.644 120.840 120.200 -0.007 0.000 2.077 386 E HA -0.123 4.227 4.350 0.000 0.000 0.193 386 E C 2.262 178.858 176.600 -0.007 0.000 0.989 386 E CA 1.462 57.859 56.400 -0.005 0.000 0.800 386 E CB -0.663 29.034 29.700 -0.006 0.000 0.746 386 E HN 0.582 nan 8.360 nan 0.000 0.452 387 A N 0.500 123.312 122.820 -0.014 0.000 1.930 387 A HA -0.131 4.189 4.320 0.000 0.000 0.217 387 A C 2.458 180.034 177.584 -0.013 0.000 1.175 387 A CA 1.272 53.297 52.037 -0.019 0.000 0.627 387 A CB -0.644 18.336 19.000 -0.034 0.000 0.815 387 A HN 0.151 nan 8.150 nan 0.000 0.443 388 V N -0.096 119.811 119.914 -0.011 0.000 2.307 388 V HA -0.303 3.817 4.120 0.000 0.000 0.245 388 V C 2.605 178.707 176.094 0.014 0.000 1.045 388 V CA 2.204 64.505 62.300 0.002 0.000 1.024 388 V CB -0.896 30.928 31.823 0.002 0.000 0.651 388 V HN 0.633 nan 8.190 nan 0.000 0.449 389 Q N -0.570 119.237 119.800 0.011 0.000 2.181 389 Q HA -0.249 4.092 4.340 0.000 0.000 0.205 389 Q C 2.301 178.316 176.000 0.025 0.000 0.980 389 Q CA 1.341 57.154 55.803 0.018 0.000 0.862 389 Q CB -0.107 28.639 28.738 0.014 0.000 0.905 389 Q HN 0.419 nan 8.270 nan 0.000 0.429 390 K N 0.531 120.941 120.400 0.017 0.000 2.062 390 K HA -0.085 4.235 4.320 0.000 0.000 0.205 390 K C 1.784 178.397 176.600 0.021 0.000 1.051 390 K CA 0.485 56.782 56.287 0.016 0.000 0.941 390 K CB -0.603 31.899 32.500 0.004 0.000 0.719 390 K HN 0.068 nan 8.250 nan 0.000 0.440 391 L N 1.755 122.991 121.223 0.022 0.000 2.013 391 L HA -0.280 4.060 4.340 0.000 0.000 0.212 391 L C 1.914 178.810 176.870 0.043 0.000 1.073 391 L CA 1.856 56.715 54.840 0.032 0.000 0.753 391 L CB -0.585 41.501 42.059 0.044 0.000 0.890 391 L HN 0.263 nan 8.230 nan 0.000 0.432 392 Q N -0.907 118.921 119.800 0.047 0.000 2.077 392 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 392 Q C 2.020 178.076 176.000 0.094 0.000 0.989 392 Q CA 2.123 57.963 55.803 0.060 0.000 0.853 392 Q CB -0.350 28.416 28.738 0.048 0.000 0.907 392 Q HN 0.650 nan 8.270 nan 0.000 0.418 393 D N -0.312 120.137 120.400 0.082 0.000 2.144 393 D HA -0.128 4.512 4.640 0.000 0.000 0.200 393 D C 1.758 178.091 176.300 0.056 0.000 0.978 393 D CA 0.743 54.797 54.000 0.090 0.000 0.833 393 D CB 0.125 40.956 40.800 0.051 0.000 0.961 393 D HN -0.002 nan 8.370 nan 0.000 0.470 394 V N 0.331 120.267 119.914 0.037 0.000 2.332 394 V HA -0.226 3.894 4.120 0.000 0.000 0.248 394 V C 2.498 178.611 176.094 0.033 0.000 1.055 394 V CA 1.360 63.672 62.300 0.020 0.000 1.038 394 V CB -0.406 31.424 31.823 0.011 0.000 0.651 394 V HN 0.326 nan 8.190 nan 0.000 0.450 395 L N -0.977 120.279 121.223 0.055 0.000 2.072 395 L HA -0.143 4.197 4.340 0.000 0.000 0.205 395 L C 2.515 179.456 176.870 0.117 0.000 1.079 395 L CA 1.825 56.702 54.840 0.062 0.000 0.752 395 L CB -0.868 41.219 42.059 0.047 0.000 0.906 395 L HN 0.467 nan 8.230 nan 0.000 0.436 396 H N 0.345 119.426 119.070 0.018 0.000 2.319 396 H HA -0.247 4.309 4.556 0.000 0.000 0.299 396 H C 2.247 177.595 175.328 0.032 0.000 1.092 396 H CA 1.848 57.911 56.048 0.026 0.000 1.302 396 H CB 0.302 30.078 29.762 0.023 0.000 1.373 396 H HN 0.375 nan 8.280 nan 0.000 0.497 397 E N 0.328 120.485 120.200 -0.071 0.000 2.085 397 E HA -0.198 4.153 4.350 0.000 0.000 0.194 397 E C 2.332 178.924 176.600 -0.014 0.000 0.994 397 E CA 1.001 57.331 56.400 -0.118 0.000 0.801 397 E CB -0.163 29.489 29.700 -0.079 0.000 0.743 397 E HN 0.579 nan 8.360 nan 0.000 0.453 398 A N 1.029 123.867 122.820 0.030 0.000 1.902 398 A HA -0.176 4.144 4.320 0.000 0.000 0.217 398 A C 2.150 179.797 177.584 0.104 0.000 1.181 398 A CA 1.399 53.470 52.037 0.057 0.000 0.623 398 A CB -0.710 18.314 19.000 0.041 0.000 0.818 398 A HN 0.393 nan 8.150 nan 0.000 0.443 399 L N -0.538 120.753 121.223 0.114 0.000 2.017 399 L HA -0.194 4.146 4.340 0.000 0.000 0.208 399 L C 2.495 179.480 176.870 0.192 0.000 1.073 399 L CA 2.770 57.705 54.840 0.159 0.000 0.745 399 L CB -0.723 41.431 42.059 0.159 0.000 0.894 399 L HN 0.466 nan 8.230 nan 0.000 0.432 400 Q N -0.258 119.623 119.800 0.136 0.000 2.084 400 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 400 Q C 1.865 177.914 176.000 0.081 0.000 0.978 400 Q CA 2.175 58.033 55.803 0.093 0.000 0.844 400 Q CB -0.420 28.313 28.738 -0.008 0.000 0.898 400 Q HN 0.579 nan 8.270 nan 0.000 0.426 401 D N -0.967 119.476 120.400 0.071 0.000 2.092 401 D HA -0.193 4.447 4.640 0.000 0.000 0.193 401 D C 1.645 178.003 176.300 0.096 0.000 0.994 401 D CA 1.460 55.499 54.000 0.065 0.000 0.828 401 D CB -0.629 40.207 40.800 0.061 0.000 0.963 401 D HN 0.364 nan 8.370 nan 0.000 0.450 402 Y N 1.925 122.249 120.300 0.039 0.000 2.081 402 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 402 Y C 2.092 178.042 175.900 0.083 0.000 1.163 402 Y CA 1.810 59.944 58.100 0.056 0.000 1.135 402 Y CB 0.009 38.507 38.460 0.064 0.000 0.970 402 Y HN -0.094 nan 8.280 nan 0.000 0.498 403 E N 0.047 120.325 120.200 0.129 0.000 2.150 403 E HA -0.136 4.214 4.350 0.000 0.000 0.193 403 E C 2.387 178.997 176.600 0.017 0.000 0.985 403 E CA 0.962 57.413 56.400 0.085 0.000 0.814 403 E CB -0.619 29.177 29.700 0.161 0.000 0.752 403 E HN 0.591 nan 8.360 nan 0.000 0.466 404 A N 1.028 123.854 122.820 0.010 0.000 1.930 404 A HA -0.047 4.273 4.320 0.000 0.000 0.217 404 A C 2.424 179.981 177.584 -0.046 0.000 1.175 404 A CA 1.816 53.851 52.037 -0.004 0.000 0.627 404 A CB -0.795 18.208 19.000 0.004 0.000 0.815 404 A HN 0.328 nan 8.150 nan 0.000 0.443 405 G N -1.869 106.876 108.800 -0.093 0.000 2.426 405 G HA2 -0.011 3.949 3.960 0.000 0.000 0.214 405 G HA3 -0.011 3.949 3.960 0.000 0.000 0.214 405 G C 1.488 176.268 174.900 -0.200 0.000 1.156 405 G CA 0.653 45.677 45.100 -0.126 0.000 0.802 405 G HN 0.428 nan 8.290 nan 0.000 0.534 406 Q N -0.185 119.415 119.800 -0.333 0.000 2.396 406 Q HA 0.119 4.459 4.340 0.000 0.000 0.209 406 Q C 0.111 175.780 176.000 -0.552 0.000 0.906 406 Q CA 0.426 55.947 55.803 -0.470 0.000 0.927 406 Q CB 0.568 28.833 28.738 -0.787 0.000 1.069 406 Q HN 0.534 nan 8.270 nan 0.000 0.523 407 H N -0.209 118.774 119.070 -0.145 0.000 2.616 407 H HA 0.300 4.856 4.556 0.000 0.000 0.229 407 H C 0.701 176.007 175.328 -0.038 0.000 1.418 407 H CA -0.098 55.911 56.048 -0.064 0.000 1.248 407 H CB 0.282 30.026 29.762 -0.030 0.000 1.822 407 H HN 0.089 nan 8.280 nan 0.000 0.522 408 M N 0.365 119.967 119.600 0.004 0.000 2.358 408 M HA -0.144 4.336 4.480 0.000 0.000 0.264 408 M C 2.321 178.639 176.300 0.030 0.000 1.064 408 M CA 1.413 56.718 55.300 0.008 0.000 1.093 408 M CB 0.129 32.717 32.600 -0.021 0.000 1.401 408 M HN 0.301 nan 8.290 nan 0.000 0.440 409 E N 0.150 120.379 120.200 0.047 0.000 2.347 409 E HA -0.160 4.190 4.350 0.000 0.000 0.196 409 E C -0.216 176.419 176.600 0.058 0.000 1.008 409 E CA 1.168 57.598 56.400 0.050 0.000 0.852 409 E CB -0.218 29.517 29.700 0.059 0.000 0.783 409 E HN 0.329 nan 8.360 nan 0.000 0.505 410 D N 0.832 121.278 120.400 0.076 0.000 2.363 410 D HA 0.195 4.835 4.640 0.000 0.000 0.258 410 D C -2.086 174.247 176.300 0.054 0.000 1.259 410 D CA -2.390 51.644 54.000 0.057 0.000 0.921 410 D CB 1.586 42.415 40.800 0.047 0.000 1.201 410 D HN -0.208 nan 8.370 nan 0.000 0.524 411 P HA -0.038 nan 4.420 nan 0.000 0.231 411 P C 0.718 178.043 177.300 0.042 0.000 1.158 411 P CA 0.481 63.604 63.100 0.040 0.000 0.763 411 P CB 0.310 32.027 31.700 0.029 0.000 0.805 412 R N -0.955 119.568 120.500 0.039 0.000 2.468 412 R HA 0.222 4.562 4.340 0.000 0.000 0.280 412 R C 2.153 178.477 176.300 0.039 0.000 0.963 412 R CA -0.273 55.850 56.100 0.039 0.000 1.083 412 R CB -0.074 30.244 30.300 0.030 0.000 1.200 412 R HN 0.049 nan 8.270 nan 0.000 0.541 413 R N 1.112 121.634 120.500 0.037 0.000 2.105 413 R HA -0.122 4.218 4.340 0.000 0.000 0.239 413 R C 1.954 178.283 176.300 0.048 0.000 1.135 413 R CA 1.696 57.807 56.100 0.018 0.000 0.967 413 R CB -0.091 30.190 30.300 -0.031 0.000 0.861 413 R HN 0.197 nan 8.270 nan 0.000 0.442 414 A N 0.123 122.991 122.820 0.079 0.000 1.883 414 A HA -0.106 4.214 4.320 0.000 0.000 0.217 414 A C 2.348 179.984 177.584 0.088 0.000 1.186 414 A CA 1.806 53.909 52.037 0.110 0.000 0.624 414 A CB -1.322 17.766 19.000 0.146 0.000 0.822 414 A HN 0.574 nan 8.150 nan 0.000 0.444 415 G N -0.430 108.414 108.800 0.074 0.000 2.422 415 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 415 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 415 G C 1.657 176.576 174.900 0.033 0.000 1.146 415 G CA 1.110 46.239 45.100 0.047 0.000 0.769 415 G HN 0.597 nan 8.290 nan 0.000 0.547 416 K N -0.399 120.023 120.400 0.036 0.000 2.063 416 K HA -0.015 4.305 4.320 0.000 0.000 0.208 416 K C 2.647 179.278 176.600 0.051 0.000 1.048 416 K CA 1.189 57.495 56.287 0.032 0.000 0.928 416 K CB -0.211 32.305 32.500 0.026 0.000 0.713 416 K HN 0.186 nan 8.250 nan 0.000 0.442 417 M N 0.756 120.400 119.600 0.073 0.000 2.086 417 M HA -0.140 4.340 4.480 0.000 0.000 0.261 417 M C 2.245 178.599 176.300 0.090 0.000 1.067 417 M CA 1.573 56.941 55.300 0.113 0.000 1.116 417 M CB -0.857 31.808 32.600 0.108 0.000 1.348 417 M HN 0.168 nan 8.290 nan 0.000 0.407 418 L N -0.731 120.519 121.223 0.045 0.000 2.131 418 L HA -0.188 4.152 4.340 0.000 0.000 0.210 418 L C 2.396 179.270 176.870 0.007 0.000 1.092 418 L CA 1.004 55.848 54.840 0.007 0.000 0.759 418 L CB -0.525 41.504 42.059 -0.049 0.000 0.903 418 L HN 0.318 nan 8.230 nan 0.000 0.435 419 M N -0.647 118.958 119.600 0.009 0.000 2.630 419 M HA -0.089 4.391 4.480 0.000 0.000 0.254 419 M C 2.053 178.345 176.300 -0.014 0.000 1.092 419 M CA 1.390 56.687 55.300 -0.005 0.000 1.087 419 M CB -0.368 32.228 32.600 -0.006 0.000 1.453 419 M HN 0.372 nan 8.290 nan 0.000 0.509 420 T N -2.056 112.500 114.554 0.003 0.000 3.088 420 T HA 0.074 4.424 4.350 0.000 0.000 0.259 420 T C 1.579 176.276 174.700 -0.006 0.000 1.122 420 T CA 0.344 62.421 62.100 -0.040 0.000 1.095 420 T CB -0.288 68.553 68.868 -0.045 0.000 0.930 420 T HN 0.353 nan 8.240 nan 0.000 0.508 421 L N 0.823 122.062 121.223 0.025 0.000 2.093 421 L HA 0.068 4.408 4.340 0.000 0.000 0.208 421 L C -0.376 176.495 176.870 0.001 0.000 1.085 421 L CA 1.018 55.874 54.840 0.028 0.000 0.755 421 L CB -1.482 40.589 42.059 0.020 0.000 0.904 421 L HN 0.225 nan 8.230 nan 0.000 0.435 422 P HA -0.213 nan 4.420 nan 0.000 0.215 422 P C 1.776 179.061 177.300 -0.024 0.000 1.153 422 P CA 1.162 64.250 63.100 -0.019 0.000 0.853 422 P CB 0.057 31.744 31.700 -0.022 0.000 0.788 423 L N -1.002 120.199 121.223 -0.037 0.000 2.083 423 L HA -0.110 4.230 4.340 0.000 0.000 0.209 423 L C 2.110 178.961 176.870 -0.030 0.000 1.083 423 L CA 1.590 56.404 54.840 -0.045 0.000 0.752 423 L CB -1.536 40.477 42.059 -0.077 0.000 0.899 423 L HN -0.129 nan 8.230 nan 0.000 0.433 424 L N -0.356 120.859 121.223 -0.014 0.000 2.017 424 L HA -0.202 4.138 4.340 0.000 0.000 0.208 424 L C 2.722 179.586 176.870 -0.010 0.000 1.073 424 L CA 1.919 56.764 54.840 0.008 0.000 0.745 424 L CB -0.734 41.355 42.059 0.050 0.000 0.894 424 L HN 0.302 nan 8.230 nan 0.000 0.432 425 R N -0.338 120.154 120.500 -0.013 0.000 2.073 425 R HA -0.211 4.129 4.340 0.000 0.000 0.234 425 R C 2.400 178.685 176.300 -0.025 0.000 1.134 425 R CA 2.106 58.192 56.100 -0.023 0.000 0.952 425 R CB -0.735 29.554 30.300 -0.018 0.000 0.850 425 R HN 0.676 nan 8.270 nan 0.000 0.433 426 Q N -0.784 119.004 119.800 -0.020 0.000 2.061 426 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 426 Q C 1.424 177.415 176.000 -0.015 0.000 0.984 426 Q CA 2.381 58.174 55.803 -0.016 0.000 0.846 426 Q CB -0.153 28.575 28.738 -0.017 0.000 0.902 426 Q HN 0.423 nan 8.270 nan 0.000 0.421 427 T N 0.356 114.899 114.554 -0.018 0.000 2.777 427 T HA -0.078 4.272 4.350 0.000 0.000 0.266 427 T C 1.990 176.676 174.700 -0.022 0.000 1.040 427 T CA 1.430 63.521 62.100 -0.015 0.000 1.141 427 T CB -0.167 68.694 68.868 -0.012 0.000 0.868 427 T HN 0.268 nan 8.240 nan 0.000 0.444 428 S N 1.059 116.732 115.700 -0.045 0.000 2.428 428 S HA -0.060 4.410 4.470 0.000 0.000 0.230 428 S C 2.306 176.855 174.600 -0.086 0.000 1.014 428 S CA 0.895 59.039 58.200 -0.094 0.000 0.957 428 S CB -0.487 62.633 63.200 -0.133 0.000 0.784 428 S HN 0.501 nan 8.310 nan 0.000 0.499 429 T N 2.430 116.959 114.554 -0.041 0.000 2.777 429 T HA -0.034 4.316 4.350 0.000 0.000 0.266 429 T C 1.751 176.470 174.700 0.031 0.000 1.040 429 T CA 1.065 63.162 62.100 -0.005 0.000 1.141 429 T CB -0.141 68.729 68.868 0.003 0.000 0.868 429 T HN 0.386 nan 8.240 nan 0.000 0.444 430 K N 0.883 121.298 120.400 0.026 0.000 2.155 430 K HA 0.123 4.443 4.320 0.000 0.000 0.203 430 K C 2.583 179.234 176.600 0.085 0.000 1.052 430 K CA 0.921 57.238 56.287 0.050 0.000 0.948 430 K CB -0.152 32.361 32.500 0.022 0.000 0.728 430 K HN 0.260 nan 8.250 nan 0.000 0.448 431 A N 0.928 123.782 122.820 0.057 0.000 1.897 431 A HA -0.083 4.238 4.320 0.000 0.000 0.215 431 A C 2.307 179.968 177.584 0.129 0.000 1.181 431 A CA 1.070 53.161 52.037 0.091 0.000 0.620 431 A CB -0.461 18.550 19.000 0.018 0.000 0.821 431 A HN 0.044 nan 8.150 nan 0.000 0.443 432 V N 0.018 119.963 119.914 0.052 0.000 2.427 432 V HA -0.264 3.857 4.120 0.000 0.000 0.248 432 V C 2.743 179.045 176.094 0.347 0.000 1.051 432 V CA 2.321 64.698 62.300 0.128 0.000 1.048 432 V CB -0.687 31.172 31.823 0.060 0.000 0.666 432 V HN 0.726 nan 8.190 nan 0.000 0.456 433 Q N 0.228 120.191 119.800 0.272 0.000 2.050 433 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 433 Q C 2.147 178.325 176.000 0.297 0.000 0.980 433 Q CA 2.393 58.365 55.803 0.282 0.000 0.840 433 Q CB -0.553 28.297 28.738 0.187 0.000 0.898 433 Q HN 0.778 nan 8.270 nan 0.000 0.424 434 H N -0.687 118.480 119.070 0.162 0.000 2.353 434 H HA -0.130 4.426 4.556 0.000 0.000 0.300 434 H C 1.547 176.965 175.328 0.150 0.000 1.090 434 H CA 1.865 57.992 56.048 0.131 0.000 1.327 434 H CB -0.681 29.142 29.762 0.102 0.000 1.383 434 H HN 0.408 nan 8.280 nan 0.000 0.508 435 F N -0.131 119.810 119.950 -0.015 0.000 2.091 435 F HA -0.300 4.227 4.527 0.000 0.000 0.299 435 F C 1.586 177.270 175.800 -0.193 0.000 1.103 435 F CA 1.644 59.560 58.000 -0.141 0.000 1.228 435 F CB -0.655 38.272 39.000 -0.121 0.000 0.984 435 F HN 0.176 nan 8.300 nan 0.000 0.477 436 Y N 0.408 120.727 120.300 0.032 0.000 2.286 436 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 436 Y C 2.342 178.182 175.900 -0.100 0.000 1.124 436 Y CA 1.268 59.312 58.100 -0.094 0.000 1.178 436 Y CB -1.062 37.449 38.460 0.086 0.000 1.010 436 Y HN 0.064 nan 8.280 nan 0.000 0.536 437 N N 0.657 119.412 118.700 0.092 0.000 2.149 437 N HA -0.157 4.583 4.740 0.000 0.000 0.188 437 N C 1.517 176.990 175.510 -0.062 0.000 1.019 437 N CA 1.827 54.897 53.050 0.033 0.000 0.857 437 N CB -0.457 38.075 38.487 0.076 0.000 0.997 437 N HN 0.570 nan 8.380 nan 0.000 0.426 438 I N -2.742 117.721 120.570 -0.179 0.000 3.891 438 I HA 0.305 4.475 4.170 0.000 0.000 0.331 438 I C -0.689 175.302 176.117 -0.210 0.000 1.406 438 I CA -0.321 60.862 61.300 -0.196 0.000 1.139 438 I CB -0.002 37.831 38.000 -0.278 0.000 1.056 438 I HN -0.232 nan 8.210 nan 0.000 0.399 439 K N 1.111 121.372 120.400 -0.232 0.000 3.150 439 K HA -0.133 4.187 4.320 0.000 0.000 0.267 439 K C 0.378 176.775 176.600 -0.338 0.000 1.028 439 K CA 0.550 56.692 56.287 -0.242 0.000 0.753 439 K CB -2.082 30.343 32.500 -0.126 0.000 1.288 439 K HN 0.531 nan 8.250 nan 0.000 0.473 440 L N 0.429 121.304 121.223 -0.580 0.000 2.554 440 L HA -0.066 4.274 4.340 0.000 0.000 0.226 440 L C 2.471 179.030 176.870 -0.518 0.000 1.137 440 L CA 0.599 55.146 54.840 -0.489 0.000 0.863 440 L CB -0.305 41.544 42.059 -0.350 0.000 0.985 440 L HN 0.455 nan 8.230 nan 0.000 0.451 441 E N 1.417 121.153 120.200 -0.774 0.000 2.153 441 E HA -0.063 4.287 4.350 0.000 0.000 0.194 441 E C 1.096 177.625 176.600 -0.119 0.000 0.988 441 E CA 1.030 57.233 56.400 -0.329 0.000 0.811 441 E CB -0.226 29.366 29.700 -0.180 0.000 0.746 441 E HN 0.309 nan 8.360 nan 0.000 0.466 442 G N 1.453 110.171 108.800 -0.135 0.000 2.725 442 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 442 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 442 G C 0.231 175.095 174.900 -0.059 0.000 1.357 442 G CA 0.141 45.190 45.100 -0.086 0.000 0.866 442 G HN 0.171 nan 8.290 nan 0.000 0.548 443 K N -1.087 119.283 120.400 -0.051 0.000 2.211 443 K HA 0.184 4.504 4.320 0.000 0.000 0.203 443 K C 1.329 177.907 176.600 -0.036 0.000 1.050 443 K CA 1.362 57.626 56.287 -0.038 0.000 0.945 443 K CB 0.112 32.591 32.500 -0.035 0.000 0.732 443 K HN 0.634 nan 8.250 nan 0.000 0.451 444 V N 2.530 122.414 119.914 -0.050 0.000 2.398 444 V HA 0.263 4.383 4.120 0.000 0.000 0.286 444 V C -2.562 173.482 176.094 -0.082 0.000 1.026 444 V CA -2.782 59.484 62.300 -0.058 0.000 0.868 444 V CB 1.322 33.107 31.823 -0.064 0.000 0.982 444 V HN -0.003 nan 8.190 nan 0.000 0.443 445 P HA 0.204 nan 4.420 nan 0.000 0.269 445 P C 0.855 177.991 177.300 -0.273 0.000 1.215 445 P CA -0.299 62.671 63.100 -0.216 0.000 0.780 445 P CB 0.451 31.971 31.700 -0.300 0.000 0.898 446 M N 0.877 120.296 119.600 -0.303 0.000 2.279 446 M HA -0.127 4.353 4.480 0.000 0.000 0.264 446 M C 1.769 178.034 176.300 -0.058 0.000 1.062 446 M CA 1.758 56.930 55.300 -0.215 0.000 1.099 446 M CB -1.384 31.195 32.600 -0.034 0.000 1.394 446 M HN 0.463 nan 8.290 nan 0.000 0.426 447 H N 0.162 119.333 119.070 0.168 0.000 2.293 447 H HA -0.076 4.480 4.556 0.000 0.000 0.300 447 H C 1.993 177.403 175.328 0.137 0.000 1.082 447 H CA 1.348 57.516 56.048 0.200 0.000 1.308 447 H CB -0.868 28.972 29.762 0.129 0.000 1.375 447 H HN 0.253 nan 8.280 nan 0.000 0.495 448 K N 0.738 121.214 120.400 0.126 0.000 2.147 448 K HA -0.013 4.307 4.320 0.000 0.000 0.205 448 K C 2.541 179.142 176.600 0.002 0.000 1.049 448 K CA 0.438 56.763 56.287 0.063 0.000 0.936 448 K CB -0.152 32.362 32.500 0.023 0.000 0.722 448 K HN 0.138 nan 8.250 nan 0.000 0.446 449 L N -0.712 120.453 121.223 -0.097 0.000 2.017 449 L HA -0.162 4.178 4.340 0.000 0.000 0.208 449 L C 1.924 178.671 176.870 -0.206 0.000 1.073 449 L CA 1.237 55.945 54.840 -0.221 0.000 0.745 449 L CB -0.438 41.372 42.059 -0.415 0.000 0.894 449 L HN 0.111 nan 8.230 nan 0.000 0.432 450 F N -0.059 119.880 119.950 -0.018 0.000 2.234 450 F HA -0.152 4.375 4.527 0.000 0.000 0.299 450 F C 2.259 178.081 175.800 0.036 0.000 1.087 450 F CA 0.984 58.993 58.000 0.016 0.000 1.340 450 F CB -0.588 38.441 39.000 0.048 0.000 1.031 450 F HN -0.056 nan 8.300 nan 0.000 0.500 451 L N -0.470 120.870 121.223 0.195 0.000 1.988 451 L HA -0.191 4.149 4.340 0.000 0.000 0.207 451 L C 2.299 179.214 176.870 0.075 0.000 1.071 451 L CA 1.354 56.267 54.840 0.123 0.000 0.744 451 L CB -0.702 41.415 42.059 0.097 0.000 0.893 451 L HN -0.057 nan 8.230 nan 0.000 0.433 452 E N -0.458 119.765 120.200 0.039 0.000 2.267 452 E HA -0.206 4.144 4.350 0.000 0.000 0.197 452 E C 2.007 178.619 176.600 0.019 0.000 0.998 452 E CA 1.322 57.730 56.400 0.014 0.000 0.830 452 E CB -0.066 29.625 29.700 -0.016 0.000 0.751 452 E HN 0.459 nan 8.360 nan 0.000 0.491 453 M N -1.349 118.274 119.600 0.038 0.000 2.514 453 M HA 0.138 4.618 4.480 0.000 0.000 0.258 453 M C 1.530 177.880 176.300 0.084 0.000 1.159 453 M CA 0.286 55.615 55.300 0.049 0.000 1.116 453 M CB 0.440 33.063 32.600 0.039 0.000 1.333 453 M HN 0.074 nan 8.290 nan 0.000 0.487 454 L N -0.536 120.752 121.223 0.108 0.000 2.168 454 L HA 0.054 4.394 4.340 0.000 0.000 0.203 454 L C 1.441 178.352 176.870 0.067 0.000 1.078 454 L CA 0.344 55.249 54.840 0.109 0.000 0.780 454 L CB -0.092 42.048 42.059 0.136 0.000 0.939 454 L HN 0.154 nan 8.230 nan 0.000 0.451 455 E N 0.000 120.233 120.200 0.056 0.000 2.725 455 E HA 0.000 4.350 4.350 0.000 0.000 0.291 455 E CA 0.000 56.421 56.400 0.035 0.000 0.976 455 E CB 0.000 29.718 29.700 0.031 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440