REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gp7_1_B 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 LEAKV 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 0.078 0.000 1.272 234 Y CA 0.000 58.145 58.100 0.076 0.000 1.940 234 Y CB 0.000 38.503 38.460 0.071 0.000 1.050 235 N N 4.061 122.827 118.700 0.110 0.000 2.497 235 N HA 0.148 4.889 4.740 0.000 0.000 0.268 235 N C 0.820 176.375 175.510 0.074 0.000 1.171 235 N CA 0.365 53.472 53.050 0.095 0.000 0.948 235 N CB 1.534 40.100 38.487 0.132 0.000 1.069 235 N HN 0.875 nan 8.380 nan 0.000 0.460 236 K N 3.195 123.628 120.400 0.054 0.000 2.097 236 K HA -0.013 4.308 4.320 0.000 0.000 0.205 236 K C 1.769 178.404 176.600 0.057 0.000 1.050 236 K CA 1.062 57.377 56.287 0.047 0.000 0.938 236 K CB 0.210 32.724 32.500 0.024 0.000 0.718 236 K HN 0.567 nan 8.250 nan 0.000 0.442 237 I N 0.466 121.065 120.570 0.048 0.000 2.286 237 I HA -0.240 3.930 4.170 0.000 0.000 0.245 237 I C 2.150 178.306 176.117 0.066 0.000 1.104 237 I CA 0.806 62.138 61.300 0.054 0.000 1.397 237 I CB -0.141 37.879 38.000 0.032 0.000 1.072 237 I HN -0.085 nan 8.210 nan 0.000 0.417 238 V N 0.393 120.332 119.914 0.041 0.000 2.287 238 V HA -0.319 3.802 4.120 0.000 0.000 0.248 238 V C 2.544 178.645 176.094 0.012 0.000 1.053 238 V CA 2.364 64.661 62.300 -0.004 0.000 1.027 238 V CB -0.627 31.174 31.823 -0.036 0.000 0.646 238 V HN 0.403 nan 8.190 nan 0.000 0.447 239 S N -1.231 114.497 115.700 0.047 0.000 2.359 239 S HA -0.281 4.189 4.470 0.000 0.000 0.224 239 S C 1.923 176.559 174.600 0.058 0.000 1.035 239 S CA 1.925 60.155 58.200 0.049 0.000 1.018 239 S CB -0.505 62.732 63.200 0.062 0.000 0.876 239 S HN 0.789 nan 8.310 nan 0.000 0.448 240 H N 1.662 120.726 119.070 -0.009 0.000 2.319 240 H HA 0.018 4.574 4.556 0.000 0.000 0.299 240 H C 1.864 177.178 175.328 -0.023 0.000 1.092 240 H CA 1.645 57.684 56.048 -0.016 0.000 1.302 240 H CB -0.481 29.275 29.762 -0.011 0.000 1.373 240 H HN 0.257 nan 8.280 nan 0.000 0.497 241 L N -0.365 120.870 121.223 0.019 0.000 2.079 241 L HA -0.200 4.140 4.340 0.000 0.000 0.210 241 L C 2.560 179.408 176.870 -0.037 0.000 1.081 241 L CA 0.982 55.815 54.840 -0.011 0.000 0.752 241 L CB -0.473 41.598 42.059 0.020 0.000 0.896 241 L HN 0.314 nan 8.230 nan 0.000 0.433 242 L N -0.937 120.254 121.223 -0.052 0.000 2.017 242 L HA -0.207 4.133 4.340 0.000 0.000 0.208 242 L C 2.541 179.368 176.870 -0.071 0.000 1.073 242 L CA 0.997 55.805 54.840 -0.053 0.000 0.745 242 L CB -0.481 41.557 42.059 -0.035 0.000 0.894 242 L HN 0.060 nan 8.230 nan 0.000 0.432 243 V N -0.003 119.842 119.914 -0.115 0.000 2.407 243 V HA -0.263 3.857 4.120 0.000 0.000 0.248 243 V C 2.565 178.525 176.094 -0.223 0.000 1.055 243 V CA 1.731 63.937 62.300 -0.158 0.000 1.049 243 V CB -0.790 30.921 31.823 -0.187 0.000 0.662 243 V HN 0.493 nan 8.190 nan 0.000 0.455 244 A N -0.372 122.278 122.820 -0.283 0.000 2.168 244 A HA -0.048 4.273 4.320 0.000 0.000 0.215 244 A C 1.227 178.831 177.584 0.033 0.000 1.152 244 A CA 0.299 52.178 52.037 -0.265 0.000 0.716 244 A CB -0.354 18.484 19.000 -0.270 0.000 0.794 244 A HN 0.498 nan 8.150 nan 0.000 0.465 245 E N 1.694 121.902 120.200 0.013 0.000 2.493 245 E HA 0.212 4.562 4.350 0.000 0.000 0.255 245 E C -2.206 174.382 176.600 -0.019 0.000 0.999 245 E CA -1.689 54.708 56.400 -0.005 0.000 0.934 245 E CB 0.156 29.834 29.700 -0.035 0.000 0.940 245 E HN 0.282 nan 8.360 nan 0.000 0.473 246 P HA 0.077 nan 4.420 nan 0.000 0.271 246 P C -0.654 176.627 177.300 -0.032 0.000 1.244 246 P CA -0.295 62.792 63.100 -0.022 0.000 0.793 246 P CB 0.501 32.171 31.700 -0.050 0.000 0.984 247 E N 0.407 120.596 120.200 -0.019 0.000 2.374 247 E HA 0.105 4.456 4.350 0.000 0.000 0.260 247 E C -0.227 176.339 176.600 -0.058 0.000 1.101 247 E CA -0.267 56.120 56.400 -0.022 0.000 0.907 247 E CB 0.321 30.021 29.700 0.001 0.000 1.014 247 E HN 0.136 nan 8.360 nan 0.000 0.427 248 K N 2.123 122.472 120.400 -0.085 0.000 2.489 248 K HA 0.110 4.430 4.320 0.000 0.000 0.278 248 K C -0.220 176.203 176.600 -0.295 0.000 1.000 248 K CA 0.433 56.598 56.287 -0.203 0.000 1.012 248 K CB 0.362 32.709 32.500 -0.255 0.000 0.903 248 K HN 0.445 nan 8.250 nan 0.000 0.485 249 I N 2.666 123.028 120.570 -0.346 0.000 2.648 249 I HA 0.273 4.443 4.170 0.000 0.000 0.304 249 I C -0.873 174.972 176.117 -0.452 0.000 1.009 249 I CA -1.026 60.108 61.300 -0.276 0.000 1.114 249 I CB 1.175 39.108 38.000 -0.110 0.000 1.293 249 I HN 0.426 nan 8.210 nan 0.000 0.449 250 Y N 2.580 122.886 120.300 0.010 0.000 2.393 250 Y HA 0.441 4.991 4.550 0.001 0.000 0.341 250 Y C 0.868 176.765 175.900 -0.006 0.000 0.988 250 Y CA -0.640 57.469 58.100 0.015 0.000 1.078 250 Y CB 1.973 40.442 38.460 0.015 0.000 1.203 250 Y HN 0.617 nan 8.280 nan 0.000 0.453 251 A N 2.593 125.499 122.820 0.143 0.000 1.930 251 A HA -0.078 4.243 4.320 0.000 0.000 0.217 251 A C 1.017 178.588 177.584 -0.021 0.000 1.175 251 A CA 0.815 52.847 52.037 -0.008 0.000 0.627 251 A CB -0.671 18.265 19.000 -0.106 0.000 0.815 251 A HN 0.948 nan 8.150 nan 0.000 0.443 252 M N -0.268 119.366 119.600 0.056 0.000 2.852 252 M HA -0.112 4.369 4.480 0.000 0.000 0.176 252 M C -2.294 173.996 176.300 -0.017 0.000 1.160 252 M CA 0.103 55.419 55.300 0.028 0.000 0.702 252 M CB -1.435 31.182 32.600 0.029 0.000 1.193 252 M HN 0.338 nan 8.290 nan 0.000 0.775 253 P HA 0.151 nan 4.420 nan 0.000 0.274 253 P C -0.548 176.751 177.300 -0.002 0.000 1.237 253 P CA -0.089 62.991 63.100 -0.034 0.000 0.793 253 P CB 0.593 32.304 31.700 0.019 0.000 0.977 254 D N 1.458 121.854 120.400 -0.007 0.000 2.336 254 D HA 0.135 4.776 4.640 0.000 0.000 0.249 254 D C -1.598 174.708 176.300 0.010 0.000 1.213 254 D CA -2.135 51.864 54.000 -0.001 0.000 0.870 254 D CB 0.708 41.505 40.800 -0.006 0.000 1.076 254 D HN 0.074 nan 8.370 nan 0.000 0.483 255 P HA -0.091 nan 4.420 nan 0.000 0.219 255 P C 1.207 178.513 177.300 0.010 0.000 1.150 255 P CA 1.163 64.271 63.100 0.014 0.000 0.814 255 P CB 0.050 31.756 31.700 0.010 0.000 0.787 256 T N -3.155 111.402 114.554 0.006 0.000 2.915 256 T HA -0.017 4.333 4.350 0.000 0.000 0.269 256 T C 0.894 175.597 174.700 0.005 0.000 1.071 256 T CA 0.467 62.570 62.100 0.004 0.000 1.132 256 T CB -1.088 67.781 68.868 0.002 0.000 0.878 256 T HN -0.147 nan 8.240 nan 0.000 0.479 257 V N 4.973 124.891 119.914 0.006 0.000 2.461 257 V HA 0.323 4.443 4.120 0.000 0.000 0.275 257 V C -1.992 174.109 176.094 0.012 0.000 1.047 257 V CA -2.249 60.055 62.300 0.006 0.000 0.955 257 V CB 0.950 32.774 31.823 0.002 0.000 0.988 257 V HN 0.307 nan 8.190 nan 0.000 0.471 258 P HA 0.110 nan 4.420 nan 0.000 0.274 258 P C -0.627 176.684 177.300 0.019 0.000 1.231 258 P CA -0.371 62.737 63.100 0.014 0.000 0.790 258 P CB 0.658 32.364 31.700 0.010 0.000 0.951 259 D N 1.014 121.428 120.400 0.023 0.000 2.451 259 D HA 0.168 4.808 4.640 0.000 0.000 0.254 259 D C -0.139 176.176 176.300 0.025 0.000 1.204 259 D CA 0.748 54.766 54.000 0.031 0.000 0.896 259 D CB 0.087 40.903 40.800 0.027 0.000 1.136 259 D HN 0.280 nan 8.370 nan 0.000 0.499 260 S N 2.406 118.124 115.700 0.029 0.000 2.720 260 S HA 0.308 4.779 4.470 0.000 0.000 0.287 260 S C 0.627 175.245 174.600 0.030 0.000 1.168 260 S CA -0.263 57.951 58.200 0.023 0.000 0.832 260 S CB 1.171 64.381 63.200 0.016 0.000 1.166 260 S HN 0.453 nan 8.310 nan 0.000 0.493 261 D N 1.014 121.429 120.400 0.025 0.000 2.219 261 D HA -0.064 4.576 4.640 0.000 0.000 0.205 261 D C 1.599 177.921 176.300 0.035 0.000 0.970 261 D CA 1.152 55.171 54.000 0.031 0.000 0.851 261 D CB -0.291 40.525 40.800 0.026 0.000 0.943 261 D HN 0.547 nan 8.370 nan 0.000 0.488 262 I N -0.178 120.407 120.570 0.024 0.000 2.703 262 I HA -0.073 4.097 4.170 0.000 0.000 0.259 262 I C 2.608 178.730 176.117 0.009 0.000 1.151 262 I CA 0.154 61.465 61.300 0.018 0.000 1.470 262 I CB -0.075 37.929 38.000 0.007 0.000 1.112 262 I HN -0.056 nan 8.210 nan 0.000 0.437 263 K N 1.772 122.179 120.400 0.012 0.000 2.009 263 K HA -0.227 4.093 4.320 0.000 0.000 0.210 263 K C 2.194 178.792 176.600 -0.003 0.000 1.049 263 K CA 1.784 58.073 56.287 0.003 0.000 0.929 263 K CB -0.115 32.398 32.500 0.022 0.000 0.714 263 K HN 0.260 nan 8.250 nan 0.000 0.440 264 A N 1.411 124.259 122.820 0.046 0.000 1.865 264 A HA -0.161 4.160 4.320 0.000 0.000 0.217 264 A C 2.187 179.778 177.584 0.012 0.000 1.191 264 A CA 1.607 53.695 52.037 0.085 0.000 0.623 264 A CB -0.737 18.348 19.000 0.141 0.000 0.826 264 A HN 0.354 nan 8.150 nan 0.000 0.444 265 L N -0.874 120.377 121.223 0.048 0.000 2.093 265 L HA -0.143 4.197 4.340 0.000 0.000 0.208 265 L C 2.780 179.657 176.870 0.012 0.000 1.085 265 L CA 1.644 56.543 54.840 0.099 0.000 0.755 265 L CB -0.853 41.293 42.059 0.144 0.000 0.904 265 L HN 0.363 nan 8.230 nan 0.000 0.435 266 T N -1.142 113.389 114.554 -0.039 0.000 2.708 266 T HA -0.173 4.177 4.350 0.000 0.000 0.266 266 T C 1.914 176.515 174.700 -0.165 0.000 1.037 266 T CA 1.912 63.953 62.100 -0.100 0.000 1.146 266 T CB -0.277 68.542 68.868 -0.081 0.000 0.865 266 T HN 0.338 nan 8.240 nan 0.000 0.435 267 T N 2.557 116.998 114.554 -0.189 0.000 2.684 267 T HA -0.014 4.336 4.350 0.000 0.000 0.267 267 T C 1.981 176.472 174.700 -0.348 0.000 1.036 267 T CA 1.013 62.932 62.100 -0.302 0.000 1.148 267 T CB -0.511 68.059 68.868 -0.496 0.000 0.863 267 T HN 0.239 nan 8.240 nan 0.000 0.436 268 L N 0.184 121.211 121.223 -0.327 0.000 2.093 268 L HA -0.090 4.251 4.340 0.000 0.000 0.208 268 L C 2.841 179.476 176.870 -0.391 0.000 1.085 268 L CA 0.867 55.525 54.840 -0.303 0.000 0.755 268 L CB -0.553 41.397 42.059 -0.183 0.000 0.904 268 L HN 0.398 nan 8.230 nan 0.000 0.435 269 C N -0.483 118.554 119.300 -0.439 0.000 2.457 269 C HA -0.136 4.324 4.460 0.000 0.000 0.278 269 C C 2.487 177.094 174.990 -0.639 0.000 1.309 269 C CA 0.788 59.339 59.018 -0.777 0.000 1.735 269 C CB -0.583 26.840 27.740 -0.527 0.000 1.992 269 C HN 0.573 nan 8.230 nan 0.000 0.493 270 D N 0.595 120.790 120.400 -0.341 0.000 2.117 270 D HA -0.130 4.510 4.640 0.000 0.000 0.197 270 D C 1.943 178.162 176.300 -0.135 0.000 0.987 270 D CA 0.915 54.836 54.000 -0.131 0.000 0.829 270 D CB -0.235 40.531 40.800 -0.056 0.000 0.961 270 D HN 0.286 nan 8.370 nan 0.000 0.460 271 L N 0.429 121.537 121.223 -0.192 0.000 2.027 271 L HA 0.064 4.404 4.340 0.000 0.000 0.206 271 L C 2.188 178.985 176.870 -0.122 0.000 1.074 271 L CA 2.129 56.891 54.840 -0.130 0.000 0.745 271 L CB -1.123 40.866 42.059 -0.118 0.000 0.898 271 L HN 0.071 nan 8.230 nan 0.000 0.433 272 A N -0.682 121.999 122.820 -0.233 0.000 1.883 272 A HA -0.304 4.016 4.320 0.000 0.000 0.217 272 A C 2.091 179.624 177.584 -0.085 0.000 1.186 272 A CA 1.950 53.892 52.037 -0.158 0.000 0.624 272 A CB -1.172 17.609 19.000 -0.365 0.000 0.822 272 A HN 0.591 nan 8.150 nan 0.000 0.444 273 D N -0.864 119.407 120.400 -0.215 0.000 2.116 273 D HA -0.193 4.447 4.640 0.000 0.000 0.193 273 D C 2.185 178.480 176.300 -0.009 0.000 0.998 273 D CA 1.763 55.746 54.000 -0.028 0.000 0.836 273 D CB -0.089 40.733 40.800 0.037 0.000 0.951 273 D HN 0.453 nan 8.370 nan 0.000 0.449 274 R N -0.095 120.387 120.500 -0.031 0.000 2.090 274 R HA -0.012 4.329 4.340 0.000 0.000 0.228 274 R C 2.337 178.636 176.300 -0.001 0.000 1.110 274 R CA 1.027 57.114 56.100 -0.022 0.000 0.973 274 R CB -0.102 30.182 30.300 -0.028 0.000 0.869 274 R HN 0.368 nan 8.270 nan 0.000 0.440 275 E N 0.834 121.039 120.200 0.008 0.000 2.110 275 E HA -0.183 4.167 4.350 0.000 0.000 0.193 275 E C 2.096 178.729 176.600 0.056 0.000 0.988 275 E CA 0.861 57.277 56.400 0.027 0.000 0.804 275 E CB -0.083 29.642 29.700 0.042 0.000 0.745 275 E HN 0.328 nan 8.360 nan 0.000 0.458 276 L N 0.662 121.928 121.223 0.071 0.000 2.012 276 L HA -0.225 4.115 4.340 0.000 0.000 0.210 276 L C 2.581 179.478 176.870 0.045 0.000 1.073 276 L CA 1.000 55.879 54.840 0.065 0.000 0.748 276 L CB -0.537 41.517 42.059 -0.008 0.000 0.891 276 L HN 0.028 nan 8.230 nan 0.000 0.431 277 V N -0.767 119.162 119.914 0.025 0.000 2.324 277 V HA -0.301 3.820 4.120 0.000 0.000 0.250 277 V C 2.373 178.500 176.094 0.055 0.000 1.060 277 V CA 1.773 64.089 62.300 0.027 0.000 1.042 277 V CB -0.393 31.436 31.823 0.010 0.000 0.650 277 V HN 0.227 nan 8.190 nan 0.000 0.450 278 V N -0.466 119.481 119.914 0.055 0.000 2.358 278 V HA -0.221 3.900 4.120 0.000 0.000 0.246 278 V C 2.140 178.313 176.094 0.132 0.000 1.047 278 V CA 2.084 64.429 62.300 0.074 0.000 1.035 278 V CB -0.390 31.453 31.823 0.032 0.000 0.658 278 V HN 0.445 nan 8.190 nan 0.000 0.452 279 I N -0.378 120.264 120.570 0.120 0.000 2.226 279 I HA -0.262 3.909 4.170 0.000 0.000 0.245 279 I C 2.237 178.521 176.117 0.278 0.000 1.100 279 I CA 1.793 63.219 61.300 0.210 0.000 1.374 279 I CB -0.297 37.802 38.000 0.165 0.000 1.057 279 I HN 0.226 nan 8.210 nan 0.000 0.413 280 I N 0.527 121.195 120.570 0.163 0.000 2.226 280 I HA -0.222 3.948 4.170 0.000 0.000 0.245 280 I C 2.627 178.806 176.117 0.103 0.000 1.100 280 I CA 1.646 63.016 61.300 0.117 0.000 1.374 280 I CB -0.831 37.216 38.000 0.078 0.000 1.057 280 I HN 0.273 nan 8.210 nan 0.000 0.413 281 G N -0.033 108.840 108.800 0.121 0.000 2.402 281 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 281 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 281 G C 1.422 176.413 174.900 0.151 0.000 1.162 281 G CA 0.489 45.656 45.100 0.111 0.000 0.777 281 G HN 0.564 nan 8.290 nan 0.000 0.539 282 W N 1.925 123.242 121.300 0.028 0.000 2.358 282 W HA 0.094 4.754 4.660 0.000 0.000 0.303 282 W C 2.555 179.058 176.519 -0.026 0.000 1.208 282 W CA 1.943 59.316 57.345 0.047 0.000 1.274 282 W CB -0.168 29.280 29.460 -0.020 0.000 1.138 282 W HN 0.229 nan 8.180 nan 0.000 0.515 283 A N 0.666 123.268 122.820 -0.363 0.000 2.024 283 A HA -0.245 4.076 4.320 0.000 0.000 0.220 283 A C 1.866 179.043 177.584 -0.679 0.000 1.164 283 A CA 2.082 53.570 52.037 -0.914 0.000 0.643 283 A CB -0.754 17.714 19.000 -0.886 0.000 0.806 283 A HN 0.390 nan 8.150 nan 0.000 0.451 284 K N -0.960 119.267 120.400 -0.289 0.000 2.280 284 K HA -0.105 4.215 4.320 0.000 0.000 0.202 284 K C 1.549 177.999 176.600 -0.250 0.000 1.047 284 K CA 1.213 57.417 56.287 -0.138 0.000 0.942 284 K CB -0.167 32.233 32.500 -0.167 0.000 0.739 284 K HN 0.644 nan 8.250 nan 0.000 0.457 285 H N -0.391 118.561 119.070 -0.197 0.000 2.548 285 H HA 0.108 4.664 4.556 0.000 0.000 0.265 285 H C 0.106 175.390 175.328 -0.074 0.000 0.969 285 H CA 0.298 56.297 56.048 -0.082 0.000 1.155 285 H CB 0.088 29.759 29.762 -0.152 0.000 1.394 285 H HN 0.090 nan 8.280 nan 0.000 0.570 286 I N 3.911 124.354 120.570 -0.210 0.000 2.505 286 I HA 0.030 4.201 4.170 0.000 0.000 0.287 286 I C -2.013 174.091 176.117 -0.022 0.000 1.104 286 I CA -1.656 59.535 61.300 -0.182 0.000 1.387 286 I CB 0.620 38.391 38.000 -0.382 0.000 1.404 286 I HN -0.206 nan 8.210 nan 0.000 0.528 287 P HA 0.019 nan 4.420 nan 0.000 0.261 287 P C 0.871 178.172 177.300 0.001 0.000 1.183 287 P CA 0.715 63.793 63.100 -0.037 0.000 0.761 287 P CB 0.639 32.297 31.700 -0.069 0.000 0.785 288 G N 2.616 111.416 108.800 -0.000 0.000 2.241 288 G HA2 -0.376 3.584 3.960 0.000 0.000 0.244 288 G HA3 -0.376 3.584 3.960 0.000 0.000 0.244 288 G C 0.808 175.719 174.900 0.018 0.000 0.998 288 G CA 0.205 45.307 45.100 0.002 0.000 0.621 288 G HN 0.496 nan 8.290 nan 0.000 0.519 289 F N 3.057 122.957 119.950 -0.085 0.000 2.084 289 F HA 0.031 4.558 4.527 0.000 0.000 0.296 289 F C 2.759 178.513 175.800 -0.076 0.000 1.111 289 F CA 2.612 60.560 58.000 -0.087 0.000 1.224 289 F CB -0.322 38.600 39.000 -0.130 0.000 0.991 289 F HN 0.417 nan 8.300 nan 0.000 0.471 290 S N -1.586 114.084 115.700 -0.050 0.000 2.515 290 S HA -0.114 4.356 4.470 0.000 0.000 0.231 290 S C 1.632 176.136 174.600 -0.159 0.000 0.987 290 S CA 1.218 59.339 58.200 -0.132 0.000 0.936 290 S CB -1.100 62.083 63.200 -0.029 0.000 0.766 290 S HN 0.415 nan 8.310 nan 0.000 0.528 291 T N 2.264 116.735 114.554 -0.138 0.000 3.055 291 T HA 0.269 4.619 4.350 0.000 0.000 0.265 291 T C 0.695 175.308 174.700 -0.145 0.000 1.111 291 T CA 0.183 62.214 62.100 -0.114 0.000 1.118 291 T CB -0.356 68.465 68.868 -0.078 0.000 0.909 291 T HN 0.352 nan 8.240 nan 0.000 0.501 292 L N 2.262 123.348 121.223 -0.229 0.000 2.476 292 L HA 0.183 4.523 4.340 0.000 0.000 0.264 292 L C 1.105 177.853 176.870 -0.204 0.000 1.224 292 L CA -0.670 54.032 54.840 -0.229 0.000 0.821 292 L CB 0.174 42.026 42.059 -0.345 0.000 1.101 292 L HN 0.228 nan 8.230 nan 0.000 0.488 293 S N 1.108 116.721 115.700 -0.146 0.000 2.568 293 S HA 0.075 4.545 4.470 0.000 0.000 0.282 293 S C 1.130 175.649 174.600 -0.134 0.000 1.338 293 S CA -0.556 57.576 58.200 -0.112 0.000 1.045 293 S CB 0.514 63.669 63.200 -0.074 0.000 0.873 293 S HN 0.538 nan 8.310 nan 0.000 0.516 294 L N 2.225 123.388 121.223 -0.100 0.000 2.079 294 L HA -0.142 4.198 4.340 0.000 0.000 0.210 294 L C 3.018 179.853 176.870 -0.058 0.000 1.081 294 L CA 1.640 56.431 54.840 -0.083 0.000 0.752 294 L CB -1.180 40.848 42.059 -0.052 0.000 0.896 294 L HN 0.945 nan 8.230 nan 0.000 0.433 295 A N 0.019 122.811 122.820 -0.047 0.000 1.877 295 A HA -0.238 4.083 4.320 0.000 0.000 0.216 295 A C 1.962 179.537 177.584 -0.015 0.000 1.186 295 A CA 2.103 54.125 52.037 -0.025 0.000 0.620 295 A CB -0.544 18.444 19.000 -0.020 0.000 0.822 295 A HN 0.338 nan 8.150 nan 0.000 0.443 296 D N -0.565 119.810 120.400 -0.041 0.000 2.144 296 D HA -0.115 4.526 4.640 0.000 0.000 0.200 296 D C 2.223 178.495 176.300 -0.047 0.000 0.978 296 D CA 1.252 55.231 54.000 -0.035 0.000 0.833 296 D CB -0.399 40.362 40.800 -0.066 0.000 0.961 296 D HN 0.614 nan 8.370 nan 0.000 0.470 297 Q N -0.258 119.450 119.800 -0.153 0.000 2.096 297 Q HA -0.135 4.206 4.340 0.000 0.000 0.204 297 Q C 2.199 178.300 176.000 0.169 0.000 0.982 297 Q CA 1.028 56.730 55.803 -0.167 0.000 0.850 297 Q CB -0.121 28.414 28.738 -0.338 0.000 0.901 297 Q HN 0.304 nan 8.270 nan 0.000 0.422 298 M N -0.183 119.471 119.600 0.090 0.000 2.200 298 M HA -0.141 4.339 4.480 0.000 0.000 0.265 298 M C 2.005 178.383 176.300 0.129 0.000 1.066 298 M CA 1.136 56.501 55.300 0.109 0.000 1.127 298 M CB 0.182 32.813 32.600 0.051 0.000 1.379 298 M HN 0.073 nan 8.290 nan 0.000 0.420 299 S N 0.926 116.696 115.700 0.116 0.000 2.368 299 S HA -0.110 4.360 4.470 0.000 0.000 0.225 299 S C 1.723 176.428 174.600 0.174 0.000 1.030 299 S CA 1.192 59.481 58.200 0.149 0.000 0.999 299 S CB -0.395 62.892 63.200 0.144 0.000 0.844 299 S HN 0.471 nan 8.310 nan 0.000 0.459 300 L N 0.736 122.072 121.223 0.188 0.000 2.056 300 L HA -0.074 4.267 4.340 0.000 0.000 0.207 300 L C 2.292 179.301 176.870 0.233 0.000 1.078 300 L CA 1.030 55.997 54.840 0.212 0.000 0.749 300 L CB -0.563 41.668 42.059 0.286 0.000 0.901 300 L HN 0.280 nan 8.230 nan 0.000 0.433 301 L N -0.638 120.743 121.223 0.263 0.000 2.046 301 L HA -0.235 4.106 4.340 0.000 0.000 0.208 301 L C 2.719 179.788 176.870 0.331 0.000 1.077 301 L CA 1.319 56.316 54.840 0.262 0.000 0.747 301 L CB -0.387 41.806 42.059 0.223 0.000 0.896 301 L HN 0.328 nan 8.230 nan 0.000 0.432 302 Q N -1.109 118.853 119.800 0.270 0.000 2.226 302 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 302 Q C 2.281 178.524 176.000 0.406 0.000 0.975 302 Q CA 1.454 57.446 55.803 0.316 0.000 0.866 302 Q CB 0.037 28.884 28.738 0.183 0.000 0.915 302 Q HN 0.431 nan 8.270 nan 0.000 0.440 303 S N -0.105 115.758 115.700 0.272 0.000 2.421 303 S HA 0.064 4.534 4.470 0.000 0.000 0.224 303 S C 1.697 176.348 174.600 0.085 0.000 1.035 303 S CA 0.741 59.037 58.200 0.160 0.000 0.953 303 S CB 0.267 63.533 63.200 0.110 0.000 0.810 303 S HN 0.424 nan 8.310 nan 0.000 0.497 304 A N 1.220 124.123 122.820 0.139 0.000 2.252 304 A HA 0.149 4.470 4.320 0.000 0.000 0.213 304 A C 1.743 179.355 177.584 0.047 0.000 1.188 304 A CA -0.140 51.935 52.037 0.064 0.000 0.863 304 A CB -0.574 18.488 19.000 0.104 0.000 0.893 304 A HN 0.767 nan 8.150 nan 0.000 0.495 305 W N -0.733 120.607 121.300 0.067 0.000 2.321 305 W HA -0.269 4.391 4.660 0.000 0.000 0.306 305 W C 1.445 178.001 176.519 0.063 0.000 1.217 305 W CA 1.770 59.154 57.345 0.066 0.000 1.257 305 W CB -1.111 28.391 29.460 0.071 0.000 1.145 305 W HN 0.344 nan 8.180 nan 0.000 0.509 306 M N 1.929 121.006 119.600 -0.873 0.000 2.175 306 M HA -0.093 4.387 4.480 0.000 0.000 0.264 306 M C 2.096 178.237 176.300 -0.265 0.000 1.063 306 M CA 1.880 56.733 55.300 -0.745 0.000 1.119 306 M CB -0.735 31.238 32.600 -1.045 0.000 1.377 306 M HN 0.057 nan 8.290 nan 0.000 0.415 307 E N -0.112 119.966 120.200 -0.204 0.000 2.038 307 E HA -0.220 4.130 4.350 0.000 0.000 0.195 307 E C 2.028 178.604 176.600 -0.040 0.000 1.000 307 E CA 1.917 58.268 56.400 -0.082 0.000 0.803 307 E CB -0.434 29.235 29.700 -0.052 0.000 0.750 307 E HN 0.555 nan 8.360 nan 0.000 0.448 308 I N 0.992 121.543 120.570 -0.032 0.000 2.226 308 I HA -0.277 3.894 4.170 0.000 0.000 0.245 308 I C 2.577 178.665 176.117 -0.048 0.000 1.100 308 I CA 0.748 62.011 61.300 -0.062 0.000 1.374 308 I CB -0.181 37.787 38.000 -0.052 0.000 1.057 308 I HN 0.107 nan 8.210 nan 0.000 0.413 309 L N 0.639 121.870 121.223 0.014 0.000 1.989 309 L HA -0.246 4.094 4.340 0.000 0.000 0.211 309 L C 2.501 179.380 176.870 0.016 0.000 1.071 309 L CA 1.812 56.681 54.840 0.048 0.000 0.749 309 L CB -0.190 41.951 42.059 0.136 0.000 0.890 309 L HN 0.124 nan 8.230 nan 0.000 0.431 310 I N -1.061 119.511 120.570 0.004 0.000 2.226 310 I HA -0.307 3.863 4.170 0.000 0.000 0.245 310 I C 2.315 178.440 176.117 0.012 0.000 1.100 310 I CA 0.856 62.151 61.300 -0.008 0.000 1.374 310 I CB -0.200 37.802 38.000 0.003 0.000 1.057 310 I HN 0.292 nan 8.210 nan 0.000 0.413 311 L N 0.999 122.256 121.223 0.057 0.000 2.083 311 L HA -0.117 4.223 4.340 0.000 0.000 0.209 311 L C 2.357 179.375 176.870 0.247 0.000 1.083 311 L CA 2.033 56.964 54.840 0.151 0.000 0.752 311 L CB -1.233 40.908 42.059 0.137 0.000 0.899 311 L HN 0.212 nan 8.230 nan 0.000 0.433 312 G N -1.395 107.516 108.800 0.186 0.000 2.433 312 G HA2 -0.216 3.745 3.960 0.000 0.000 0.216 312 G HA3 -0.216 3.745 3.960 0.000 0.000 0.216 312 G C 1.588 176.470 174.900 -0.030 0.000 1.186 312 G CA 1.081 46.276 45.100 0.158 0.000 0.779 312 G HN 0.296 nan 8.290 nan 0.000 0.543 313 V N 0.507 120.362 119.914 -0.098 0.000 2.282 313 V HA -0.212 3.908 4.120 0.000 0.000 0.249 313 V C 3.025 179.000 176.094 -0.198 0.000 1.057 313 V CA 1.664 63.822 62.300 -0.237 0.000 1.032 313 V CB -0.680 30.871 31.823 -0.453 0.000 0.645 313 V HN 0.240 nan 8.190 nan 0.000 0.447 314 V N -1.123 118.723 119.914 -0.113 0.000 2.255 314 V HA -0.318 3.803 4.120 0.000 0.000 0.247 314 V C 2.207 178.233 176.094 -0.114 0.000 1.051 314 V CA 2.636 64.902 62.300 -0.057 0.000 1.018 314 V CB -0.731 31.137 31.823 0.074 0.000 0.641 314 V HN 0.645 nan 8.190 nan 0.000 0.445 315 Y N 1.120 121.207 120.300 -0.354 0.000 2.181 315 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 315 Y C 2.687 178.358 175.900 -0.381 0.000 1.146 315 Y CA 1.763 59.516 58.100 -0.579 0.000 1.164 315 Y CB -0.229 37.359 38.460 -1.453 0.000 0.982 315 Y HN 0.114 nan 8.280 nan 0.000 0.515 316 R N -0.772 119.569 120.500 -0.265 0.000 2.159 316 R HA -0.108 4.232 4.340 0.000 0.000 0.237 316 R C 1.826 178.009 176.300 -0.195 0.000 1.131 316 R CA 1.373 57.342 56.100 -0.220 0.000 0.982 316 R CB -0.299 29.906 30.300 -0.159 0.000 0.868 316 R HN 0.230 nan 8.270 nan 0.000 0.453 317 S N 0.587 116.172 115.700 -0.192 0.000 2.575 317 S HA 0.151 4.622 4.470 0.000 0.000 0.215 317 S C 1.653 176.278 174.600 0.042 0.000 0.966 317 S CA -0.061 58.083 58.200 -0.095 0.000 0.911 317 S CB 0.181 63.298 63.200 -0.138 0.000 0.780 317 S HN 0.202 nan 8.310 nan 0.000 0.514 318 L N 1.818 122.983 121.223 -0.096 0.000 2.083 318 L HA -0.098 4.243 4.340 0.000 0.000 0.209 318 L C 2.290 179.135 176.870 -0.041 0.000 1.083 318 L CA 1.403 56.181 54.840 -0.103 0.000 0.752 318 L CB -0.630 41.268 42.059 -0.268 0.000 0.899 318 L HN 0.413 nan 8.230 nan 0.000 0.433 319 S N -1.604 114.078 115.700 -0.030 0.000 2.671 319 S HA 0.165 4.635 4.470 0.000 0.000 0.220 319 S C 0.208 174.635 174.600 -0.289 0.000 0.951 319 S CA -0.476 57.631 58.200 -0.155 0.000 0.932 319 S CB -0.362 62.697 63.200 -0.235 0.000 0.777 319 S HN 0.058 nan 8.310 nan 0.000 0.508 320 F N 1.582 121.482 119.950 -0.084 0.000 2.509 320 F HA 0.633 5.160 4.527 0.000 0.000 0.334 320 F C 0.485 176.257 175.800 -0.048 0.000 1.060 320 F CA -1.100 56.864 58.000 -0.060 0.000 0.997 320 F CB 0.983 39.947 39.000 -0.060 0.000 1.271 320 F HN -0.038 nan 8.300 nan 0.000 0.488 321 E N 1.082 121.376 120.200 0.156 0.000 2.182 321 E HA 0.207 4.557 4.350 0.000 0.000 0.258 321 E C -0.943 175.702 176.600 0.075 0.000 0.879 321 E CA -0.312 56.133 56.400 0.075 0.000 0.754 321 E CB 1.165 30.883 29.700 0.030 0.000 1.162 321 E HN 0.543 nan 8.360 nan 0.000 0.419 322 D N 1.717 122.147 120.400 0.050 0.000 2.945 322 D HA -0.197 4.443 4.640 0.000 0.000 0.225 322 D C -0.394 175.923 176.300 0.029 0.000 1.158 322 D CA 1.291 55.310 54.000 0.031 0.000 0.805 322 D CB -0.660 40.153 40.800 0.021 0.000 1.098 322 D HN 0.529 nan 8.370 nan 0.000 0.426 323 E N -0.563 119.660 120.200 0.037 0.000 2.293 323 E HA 0.591 4.942 4.350 0.000 0.000 0.270 323 E C -0.277 176.283 176.600 -0.067 0.000 0.879 323 E CA -0.753 55.643 56.400 -0.005 0.000 0.756 323 E CB 2.080 31.787 29.700 0.011 0.000 1.208 323 E HN -0.023 nan 8.360 nan 0.000 0.428 324 L N 2.715 123.893 121.223 -0.075 0.000 2.294 324 L HA 0.336 4.676 4.340 0.000 0.000 0.283 324 L C -0.519 176.267 176.870 -0.140 0.000 1.015 324 L CA -0.875 53.903 54.840 -0.103 0.000 0.831 324 L CB 1.488 43.550 42.059 0.006 0.000 1.217 324 L HN 0.327 nan 8.230 nan 0.000 0.420 325 V N 4.615 124.350 119.914 -0.299 0.000 2.149 325 V HA -0.043 4.078 4.120 0.000 0.000 0.245 325 V C 0.854 176.857 176.094 -0.152 0.000 1.349 325 V CA 0.139 62.264 62.300 -0.290 0.000 1.289 325 V CB -0.789 30.754 31.823 -0.467 0.000 1.401 325 V HN 0.658 nan 8.190 nan 0.000 0.501 326 Y N 2.422 122.697 120.300 -0.043 0.000 2.224 326 Y HA 0.063 4.613 4.550 0.000 0.000 0.289 326 Y C 1.408 177.319 175.900 0.017 0.000 1.146 326 Y CA 1.545 59.668 58.100 0.037 0.000 1.182 326 Y CB 0.265 38.825 38.460 0.166 0.000 0.983 326 Y HN 0.638 nan 8.280 nan 0.000 0.524 327 A N -1.441 121.485 122.820 0.177 0.000 2.602 327 A HA 0.381 4.702 4.320 0.000 0.000 0.290 327 A C -0.156 177.464 177.584 0.059 0.000 1.114 327 A CA -0.422 51.655 52.037 0.067 0.000 0.683 327 A CB 0.297 19.353 19.000 0.093 0.000 1.281 327 A HN 0.016 nan 8.150 nan 0.000 0.416 328 D N 0.474 120.896 120.400 0.037 0.000 2.218 328 D HA -0.092 4.548 4.640 0.000 0.000 0.204 328 D C 0.837 177.237 176.300 0.167 0.000 0.976 328 D CA 2.058 56.119 54.000 0.101 0.000 0.853 328 D CB 0.157 41.062 40.800 0.176 0.000 0.939 328 D HN 0.639 nan 8.370 nan 0.000 0.481 329 D N -1.622 118.930 120.400 0.254 0.000 2.368 329 D HA -0.077 4.563 4.640 0.000 0.000 0.218 329 D C -0.449 176.009 176.300 0.263 0.000 1.112 329 D CA -0.401 53.736 54.000 0.228 0.000 0.834 329 D CB -0.418 40.534 40.800 0.252 0.000 0.953 329 D HN 0.175 nan 8.370 nan 0.000 0.505 330 Y N 0.914 121.248 120.300 0.057 0.000 2.520 330 Y HA 0.351 4.901 4.550 0.000 0.000 0.339 330 Y C -1.190 174.732 175.900 0.036 0.000 1.113 330 Y CA -0.911 57.212 58.100 0.040 0.000 1.255 330 Y CB 0.310 38.796 38.460 0.044 0.000 1.099 330 Y HN -0.154 nan 8.280 nan 0.000 0.628 331 I N 5.805 126.257 120.570 -0.197 0.000 2.321 331 I HA 0.390 4.560 4.170 0.000 0.000 0.291 331 I C -0.273 175.688 176.117 -0.259 0.000 0.998 331 I CA -0.616 60.564 61.300 -0.199 0.000 1.227 331 I CB 1.105 38.979 38.000 -0.210 0.000 1.368 331 I HN 0.388 nan 8.210 nan 0.000 0.466 332 M N 4.758 124.262 119.600 -0.161 0.000 2.227 332 M HA 0.503 4.983 4.480 0.000 0.000 0.335 332 M C -1.035 175.228 176.300 -0.062 0.000 1.053 332 M CA -0.868 54.344 55.300 -0.147 0.000 0.973 332 M CB 1.516 34.040 32.600 -0.127 0.000 1.623 332 M HN 0.402 nan 8.290 nan 0.000 0.434 333 D N 1.472 121.834 120.400 -0.063 0.000 2.506 333 D HA 0.140 4.780 4.640 0.000 0.000 0.272 333 D C 0.599 176.887 176.300 -0.019 0.000 1.214 333 D CA -0.504 53.479 54.000 -0.028 0.000 1.067 333 D CB 0.726 41.513 40.800 -0.022 0.000 1.117 333 D HN 0.831 nan 8.370 nan 0.000 0.578 334 E N -0.593 119.602 120.200 -0.010 0.000 2.058 334 E HA -0.242 4.108 4.350 0.000 0.000 0.194 334 E C 1.025 177.618 176.600 -0.012 0.000 0.997 334 E CA 1.490 57.886 56.400 -0.008 0.000 0.801 334 E CB 0.027 29.724 29.700 -0.005 0.000 0.746 334 E HN 0.378 nan 8.360 nan 0.000 0.450 335 D N 0.270 120.661 120.400 -0.015 0.000 2.097 335 D HA -0.179 4.461 4.640 0.000 0.000 0.195 335 D C 2.075 178.364 176.300 -0.019 0.000 0.989 335 D CA 1.149 55.140 54.000 -0.015 0.000 0.827 335 D CB -0.265 40.526 40.800 -0.014 0.000 0.966 335 D HN 0.363 nan 8.370 nan 0.000 0.456 336 Q N 0.404 120.185 119.800 -0.032 0.000 2.124 336 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 336 Q C 2.365 178.347 176.000 -0.029 0.000 0.977 336 Q CA 1.087 56.865 55.803 -0.041 0.000 0.850 336 Q CB 0.008 28.694 28.738 -0.088 0.000 0.901 336 Q HN 0.086 nan 8.270 nan 0.000 0.429 337 S N 0.814 116.499 115.700 -0.024 0.000 2.356 337 S HA -0.152 4.318 4.470 0.000 0.000 0.223 337 S C 1.706 176.295 174.600 -0.018 0.000 1.032 337 S CA 1.142 59.333 58.200 -0.016 0.000 1.005 337 S CB -0.098 63.099 63.200 -0.004 0.000 0.867 337 S HN 0.271 nan 8.310 nan 0.000 0.449 338 K N 0.678 121.069 120.400 -0.015 0.000 2.020 338 K HA -0.148 4.172 4.320 0.000 0.000 0.212 338 K C 2.146 178.743 176.600 -0.005 0.000 1.050 338 K CA 1.449 57.730 56.287 -0.011 0.000 0.929 338 K CB -0.489 32.005 32.500 -0.009 0.000 0.714 338 K HN 0.206 nan 8.250 nan 0.000 0.443 339 L N 1.006 122.227 121.223 -0.003 0.000 2.012 339 L HA -0.145 4.195 4.340 0.000 0.000 0.210 339 L C 2.035 178.913 176.870 0.013 0.000 1.073 339 L CA 2.134 56.977 54.840 0.005 0.000 0.748 339 L CB -0.795 41.266 42.059 0.005 0.000 0.891 339 L HN 0.135 nan 8.230 nan 0.000 0.431 340 A N -0.988 121.840 122.820 0.014 0.000 2.209 340 A HA 0.315 4.635 4.320 0.000 0.000 0.212 340 A C 1.760 179.364 177.584 0.032 0.000 1.158 340 A CA 0.816 52.870 52.037 0.028 0.000 0.742 340 A CB -1.155 17.862 19.000 0.030 0.000 0.790 340 A HN 1.122 nan 8.150 nan 0.000 0.472 341 G N -1.552 107.257 108.800 0.015 0.000 2.137 341 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 341 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 341 G C 0.346 175.213 174.900 -0.055 0.000 1.002 341 G CA 0.385 45.500 45.100 0.024 0.000 0.702 341 G HN 0.578 nan 8.290 nan 0.000 0.515 342 L N -0.360 120.800 121.223 -0.105 0.000 3.066 342 L HA 0.351 4.691 4.340 0.000 0.000 0.265 342 L C 2.207 179.000 176.870 -0.129 0.000 1.232 342 L CA -0.346 54.364 54.840 -0.216 0.000 1.031 342 L CB 0.277 42.239 42.059 -0.162 0.000 1.379 342 L HN 0.229 nan 8.230 nan 0.000 0.563 343 L N 0.258 121.431 121.223 -0.083 0.000 2.012 343 L HA -0.199 4.142 4.340 0.000 0.000 0.210 343 L C 2.039 178.876 176.870 -0.054 0.000 1.073 343 L CA 2.068 56.878 54.840 -0.049 0.000 0.748 343 L CB -0.275 41.765 42.059 -0.032 0.000 0.891 343 L HN 0.277 nan 8.230 nan 0.000 0.431 344 D N -0.664 119.691 120.400 -0.074 0.000 2.097 344 D HA -0.192 4.449 4.640 0.000 0.000 0.195 344 D C 2.164 178.422 176.300 -0.071 0.000 0.989 344 D CA 1.627 55.589 54.000 -0.063 0.000 0.827 344 D CB -0.214 40.551 40.800 -0.058 0.000 0.966 344 D HN 0.337 nan 8.370 nan 0.000 0.456 345 L N 1.739 122.887 121.223 -0.125 0.000 1.994 345 L HA -0.141 4.200 4.340 0.000 0.000 0.208 345 L C 1.581 178.438 176.870 -0.022 0.000 1.071 345 L CA 1.784 56.567 54.840 -0.096 0.000 0.745 345 L CB -0.846 41.103 42.059 -0.184 0.000 0.892 345 L HN -0.148 nan 8.230 nan 0.000 0.431 346 N N 0.139 118.835 118.700 -0.007 0.000 2.244 346 N HA -0.150 4.590 4.740 0.000 0.000 0.183 346 N C 1.629 177.149 175.510 0.017 0.000 1.016 346 N CA 1.043 54.120 53.050 0.045 0.000 0.866 346 N CB -0.567 37.964 38.487 0.074 0.000 0.980 346 N HN 0.423 nan 8.380 nan 0.000 0.430 347 N N 0.883 119.581 118.700 -0.004 0.000 2.166 347 N HA -0.043 4.697 4.740 0.000 0.000 0.186 347 N C 1.539 177.043 175.510 -0.010 0.000 1.019 347 N CA 1.049 54.094 53.050 -0.008 0.000 0.856 347 N CB -0.285 38.193 38.487 -0.014 0.000 0.993 347 N HN 0.236 nan 8.380 nan 0.000 0.426 348 A N 0.905 123.718 122.820 -0.012 0.000 1.898 348 A HA -0.027 4.293 4.320 0.000 0.000 0.216 348 A C 2.302 179.882 177.584 -0.008 0.000 1.181 348 A CA 0.780 52.809 52.037 -0.013 0.000 0.620 348 A CB -0.560 18.432 19.000 -0.013 0.000 0.819 348 A HN 0.225 nan 8.150 nan 0.000 0.442 349 I N -0.400 120.172 120.570 0.002 0.000 2.226 349 I HA -0.248 3.922 4.170 0.000 0.000 0.245 349 I C 2.271 178.386 176.117 -0.003 0.000 1.100 349 I CA 1.047 62.348 61.300 0.002 0.000 1.374 349 I CB -0.319 37.678 38.000 -0.004 0.000 1.057 349 I HN 0.270 nan 8.210 nan 0.000 0.413 350 L N -0.002 121.219 121.223 -0.004 0.000 2.201 350 L HA -0.219 4.122 4.340 0.000 0.000 0.212 350 L C 2.616 179.479 176.870 -0.012 0.000 1.105 350 L CA 1.149 55.986 54.840 -0.004 0.000 0.775 350 L CB -0.491 41.568 42.059 -0.001 0.000 0.913 350 L HN 0.323 nan 8.230 nan 0.000 0.440 351 Q N -0.566 119.222 119.800 -0.020 0.000 2.135 351 Q HA -0.251 4.090 4.340 0.000 0.000 0.204 351 Q C 2.188 178.150 176.000 -0.063 0.000 0.981 351 Q CA 1.377 57.157 55.803 -0.038 0.000 0.856 351 Q CB -0.043 28.672 28.738 -0.039 0.000 0.902 351 Q HN 0.327 nan 8.270 nan 0.000 0.425 352 L N -0.431 120.761 121.223 -0.051 0.000 2.044 352 L HA -0.108 4.232 4.340 0.000 0.000 0.205 352 L C 2.133 178.979 176.870 -0.040 0.000 1.075 352 L CA 1.253 56.042 54.840 -0.084 0.000 0.747 352 L CB -0.667 41.399 42.059 0.010 0.000 0.903 352 L HN -0.008 nan 8.230 nan 0.000 0.435 353 V N 0.139 120.082 119.914 0.048 0.000 2.287 353 V HA -0.365 3.755 4.120 0.000 0.000 0.248 353 V C 2.658 178.779 176.094 0.044 0.000 1.053 353 V CA 2.175 64.526 62.300 0.085 0.000 1.027 353 V CB -0.713 31.131 31.823 0.036 0.000 0.646 353 V HN 0.519 nan 8.190 nan 0.000 0.447 354 K N 0.148 120.545 120.400 -0.004 0.000 2.074 354 K HA -0.305 4.015 4.320 0.000 0.000 0.209 354 K C 2.228 178.806 176.600 -0.037 0.000 1.048 354 K CA 2.218 58.495 56.287 -0.016 0.000 0.926 354 K CB -0.118 32.366 32.500 -0.026 0.000 0.713 354 K HN 0.361 nan 8.250 nan 0.000 0.444 355 K N -0.389 119.949 120.400 -0.105 0.000 2.025 355 K HA -0.134 4.186 4.320 0.000 0.000 0.207 355 K C 1.922 178.451 176.600 -0.119 0.000 1.049 355 K CA 1.436 57.623 56.287 -0.166 0.000 0.933 355 K CB -0.221 32.095 32.500 -0.306 0.000 0.714 355 K HN 0.132 nan 8.250 nan 0.000 0.438 356 Y N 1.198 121.502 120.300 0.006 0.000 2.293 356 Y HA -0.062 4.488 4.550 0.001 0.000 0.291 356 Y C 1.881 177.783 175.900 0.003 0.000 1.137 356 Y CA 1.051 59.160 58.100 0.015 0.000 1.202 356 Y CB -0.134 38.342 38.460 0.028 0.000 0.990 356 Y HN 0.025 nan 8.280 nan 0.000 0.537 357 K N -0.230 120.247 120.400 0.128 0.000 2.057 357 K HA -0.150 4.170 4.320 0.000 0.000 0.207 357 K C 2.169 178.797 176.600 0.046 0.000 1.049 357 K CA 1.624 57.947 56.287 0.061 0.000 0.931 357 K CB -0.273 32.244 32.500 0.028 0.000 0.714 357 K HN 0.224 nan 8.250 nan 0.000 0.440 358 S N 1.334 117.054 115.700 0.034 0.000 2.370 358 S HA -0.120 4.350 4.470 0.000 0.000 0.226 358 S C 1.826 176.448 174.600 0.037 0.000 1.033 358 S CA 1.373 59.587 58.200 0.022 0.000 1.011 358 S CB -0.121 63.081 63.200 0.002 0.000 0.852 358 S HN 0.294 nan 8.310 nan 0.000 0.457 359 M N 0.481 120.117 119.600 0.060 0.000 2.595 359 M HA 0.147 4.627 4.480 0.000 0.000 0.248 359 M C -0.267 176.081 176.300 0.080 0.000 1.119 359 M CA 0.388 55.729 55.300 0.069 0.000 1.079 359 M CB -0.182 32.479 32.600 0.101 0.000 1.472 359 M HN 0.092 nan 8.290 nan 0.000 0.501 360 K N 1.583 122.035 120.400 0.087 0.000 3.419 360 K HA -0.160 4.160 4.320 0.000 0.000 0.272 360 K C -0.492 176.176 176.600 0.113 0.000 0.973 360 K CA -0.089 56.250 56.287 0.087 0.000 0.749 360 K CB -1.852 30.701 32.500 0.088 0.000 1.403 360 K HN 0.231 nan 8.250 nan 0.000 0.456 361 L N 1.586 122.887 121.223 0.131 0.000 2.525 361 L HA -0.030 4.311 4.340 0.000 0.000 0.278 361 L C 0.506 177.482 176.870 0.175 0.000 1.218 361 L CA 1.042 55.963 54.840 0.135 0.000 0.878 361 L CB 0.429 42.531 42.059 0.071 0.000 1.127 361 L HN 0.179 nan 8.230 nan 0.000 0.492 362 E N 3.298 123.612 120.200 0.190 0.000 2.227 362 E HA 0.183 4.533 4.350 0.000 0.000 0.268 362 E C 0.290 176.988 176.600 0.162 0.000 0.990 362 E CA -0.616 55.916 56.400 0.219 0.000 0.856 362 E CB 1.484 31.345 29.700 0.268 0.000 1.159 362 E HN 0.568 nan 8.360 nan 0.000 0.401 363 K N 1.161 121.642 120.400 0.135 0.000 2.097 363 K HA -0.212 4.108 4.320 0.000 0.000 0.206 363 K C 1.280 177.821 176.600 -0.099 0.000 1.049 363 K CA 1.555 57.800 56.287 -0.070 0.000 0.933 363 K CB 0.148 32.649 32.500 0.002 0.000 0.717 363 K HN 0.384 nan 8.250 nan 0.000 0.442 364 E N 0.774 120.900 120.200 -0.123 0.000 2.097 364 E HA -0.212 4.138 4.350 0.000 0.000 0.196 364 E C 1.715 178.100 176.600 -0.358 0.000 1.000 364 E CA 1.894 58.101 56.400 -0.323 0.000 0.804 364 E CB 0.033 29.327 29.700 -0.676 0.000 0.740 364 E HN 0.431 nan 8.360 nan 0.000 0.454 365 E N -0.632 119.428 120.200 -0.234 0.000 2.112 365 E HA -0.114 4.237 4.350 0.000 0.000 0.190 365 E C 1.781 178.330 176.600 -0.085 0.000 0.979 365 E CA 0.525 56.848 56.400 -0.127 0.000 0.814 365 E CB -0.195 29.508 29.700 0.006 0.000 0.762 365 E HN 0.211 nan 8.360 nan 0.000 0.460 366 F N 2.285 122.067 119.950 -0.280 0.000 2.065 366 F HA -0.265 4.262 4.527 0.000 0.000 0.298 366 F C 2.224 177.852 175.800 -0.287 0.000 1.112 366 F CA 1.806 59.584 58.000 -0.370 0.000 1.212 366 F CB -0.750 37.829 39.000 -0.702 0.000 0.975 366 F HN -0.071 nan 8.300 nan 0.000 0.476 367 V N -2.129 117.473 119.914 -0.521 0.000 2.427 367 V HA -0.190 3.930 4.120 0.000 0.000 0.248 367 V C 2.021 177.959 176.094 -0.260 0.000 1.051 367 V CA 2.338 64.305 62.300 -0.554 0.000 1.048 367 V CB -1.700 29.948 31.823 -0.292 0.000 0.666 367 V HN 0.459 nan 8.190 nan 0.000 0.456 368 T N 0.926 115.370 114.554 -0.183 0.000 2.812 368 T HA 0.066 4.416 4.350 0.000 0.000 0.264 368 T C 1.944 176.607 174.700 -0.061 0.000 1.042 368 T CA 1.818 63.866 62.100 -0.087 0.000 1.140 368 T CB -0.370 68.449 68.868 -0.081 0.000 0.870 368 T HN 0.391 nan 8.240 nan 0.000 0.445 369 L N 0.488 121.659 121.223 -0.087 0.000 2.079 369 L HA -0.123 4.217 4.340 0.000 0.000 0.210 369 L C 2.679 179.511 176.870 -0.064 0.000 1.081 369 L CA 1.320 56.130 54.840 -0.049 0.000 0.752 369 L CB -0.341 41.699 42.059 -0.031 0.000 0.896 369 L HN 0.213 nan 8.230 nan 0.000 0.433 370 K N -0.310 119.988 120.400 -0.170 0.000 2.057 370 K HA -0.169 4.151 4.320 0.000 0.000 0.207 370 K C 2.115 178.778 176.600 0.105 0.000 1.049 370 K CA 1.372 57.565 56.287 -0.158 0.000 0.931 370 K CB -0.093 32.109 32.500 -0.496 0.000 0.714 370 K HN 0.305 nan 8.250 nan 0.000 0.440 371 A N 0.794 123.699 122.820 0.141 0.000 1.897 371 A HA -0.096 4.224 4.320 0.000 0.000 0.215 371 A C 2.056 179.675 177.584 0.058 0.000 1.181 371 A CA 1.191 53.302 52.037 0.124 0.000 0.620 371 A CB -0.511 18.511 19.000 0.038 0.000 0.821 371 A HN 0.261 nan 8.150 nan 0.000 0.443 372 I N -0.029 120.564 120.570 0.039 0.000 2.163 372 I HA -0.315 3.855 4.170 0.000 0.000 0.243 372 I C 2.984 179.123 176.117 0.036 0.000 1.085 372 I CA 1.100 62.420 61.300 0.034 0.000 1.347 372 I CB -0.350 37.662 38.000 0.020 0.000 1.044 372 I HN 0.360 nan 8.210 nan 0.000 0.408 373 A N 0.590 123.431 122.820 0.035 0.000 1.948 373 A HA -0.252 4.068 4.320 0.000 0.000 0.220 373 A C 2.254 179.870 177.584 0.055 0.000 1.177 373 A CA 1.859 53.918 52.037 0.036 0.000 0.636 373 A CB -0.808 18.208 19.000 0.027 0.000 0.815 373 A HN 0.411 nan 8.150 nan 0.000 0.449 374 L N -0.454 120.815 121.223 0.078 0.000 2.005 374 L HA 0.014 4.354 4.340 0.000 0.000 0.207 374 L C 2.716 179.643 176.870 0.096 0.000 1.072 374 L CA 2.292 57.186 54.840 0.090 0.000 0.744 374 L CB -0.854 41.242 42.059 0.062 0.000 0.895 374 L HN 0.315 nan 8.230 nan 0.000 0.433 375 A N -0.670 122.200 122.820 0.084 0.000 1.933 375 A HA -0.233 4.087 4.320 0.000 0.000 0.218 375 A C 1.863 179.490 177.584 0.071 0.000 1.175 375 A CA 1.843 53.937 52.037 0.094 0.000 0.628 375 A CB -0.852 18.195 19.000 0.079 0.000 0.814 375 A HN 0.593 nan 8.150 nan 0.000 0.444 376 N N -0.256 118.475 118.700 0.052 0.000 2.378 376 N HA 0.042 4.782 4.740 0.000 0.000 0.243 376 N C 1.136 176.665 175.510 0.031 0.000 1.137 376 N CA 0.697 53.767 53.050 0.033 0.000 0.862 376 N CB -0.141 38.355 38.487 0.015 0.000 1.116 376 N HN 0.400 nan 8.380 nan 0.000 0.499 377 S N -0.989 114.740 115.700 0.047 0.000 2.489 377 S HA -0.021 4.449 4.470 0.000 0.000 0.228 377 S C 0.132 174.748 174.600 0.028 0.000 0.995 377 S CA 0.110 58.336 58.200 0.044 0.000 0.934 377 S CB 0.017 63.261 63.200 0.074 0.000 0.771 377 S HN 0.269 nan 8.310 nan 0.000 0.522 378 D N 1.268 121.682 120.400 0.022 0.000 2.746 378 D HA -0.131 4.510 4.640 0.000 0.000 0.236 378 D C -0.215 176.076 176.300 -0.014 0.000 1.129 378 D CA 0.979 54.980 54.000 0.002 0.000 0.691 378 D CB -1.870 38.926 40.800 -0.007 0.000 1.077 378 D HN 0.527 nan 8.370 nan 0.000 0.432 379 S N -0.731 114.970 115.700 0.002 0.000 2.549 379 S HA 0.211 4.681 4.470 0.000 0.000 0.283 379 S C 1.741 176.277 174.600 -0.107 0.000 1.320 379 S CA -0.273 57.912 58.200 -0.025 0.000 1.058 379 S CB 0.648 63.879 63.200 0.053 0.000 0.882 379 S HN 0.206 nan 8.310 nan 0.000 0.498 380 M N 3.798 123.227 119.600 -0.286 0.000 2.562 380 M HA 0.041 4.521 4.480 0.000 0.000 0.257 380 M C 0.476 176.579 176.300 -0.327 0.000 1.099 380 M CA 0.768 55.858 55.300 -0.350 0.000 1.099 380 M CB -0.198 32.115 32.600 -0.478 0.000 1.427 380 M HN 0.624 nan 8.290 nan 0.000 0.489 381 H N -0.276 118.805 119.070 0.018 0.000 2.487 381 H HA 0.392 4.948 4.556 0.001 0.000 0.290 381 H C 0.116 175.450 175.328 0.011 0.000 1.081 381 H CA -0.190 55.866 56.048 0.014 0.000 1.116 381 H CB -0.079 29.694 29.762 0.017 0.000 1.560 381 H HN 0.298 nan 8.280 nan 0.000 0.548 382 I N 1.350 121.964 120.570 0.072 0.000 2.529 382 I HA -0.052 4.118 4.170 0.000 0.000 0.284 382 I C 1.214 177.351 176.117 0.033 0.000 1.082 382 I CA 0.371 61.700 61.300 0.048 0.000 1.406 382 I CB 1.381 39.398 38.000 0.028 0.000 1.405 382 I HN 0.180 nan 8.210 nan 0.000 0.548 383 E N 2.491 122.704 120.200 0.021 0.000 2.094 383 E HA -0.036 4.314 4.350 0.000 0.000 0.193 383 E C -0.005 176.595 176.600 0.001 0.000 0.950 383 E CA 0.332 56.739 56.400 0.010 0.000 0.842 383 E CB 0.255 29.957 29.700 0.003 0.000 0.816 383 E HN 0.478 nan 8.360 nan 0.000 0.465 384 D N 1.167 121.563 120.400 -0.008 0.000 2.524 384 D HA 0.075 4.715 4.640 0.000 0.000 0.222 384 D C 0.761 177.057 176.300 -0.007 0.000 1.142 384 D CA -0.098 53.895 54.000 -0.012 0.000 0.973 384 D CB 1.095 41.880 40.800 -0.024 0.000 1.025 384 D HN -0.150 nan 8.370 nan 0.000 0.519 385 V N 3.102 123.015 119.914 -0.001 0.000 2.407 385 V HA -0.209 3.911 4.120 0.000 0.000 0.248 385 V C 2.152 178.248 176.094 0.004 0.000 1.055 385 V CA 1.550 63.852 62.300 0.003 0.000 1.049 385 V CB -0.339 31.487 31.823 0.004 0.000 0.662 385 V HN 0.467 nan 8.190 nan 0.000 0.455 386 E N 0.394 120.594 120.200 0.001 0.000 2.106 386 E HA -0.147 4.203 4.350 0.000 0.000 0.192 386 E C 2.319 178.919 176.600 0.000 0.000 0.984 386 E CA 1.282 57.683 56.400 0.002 0.000 0.806 386 E CB -0.368 29.332 29.700 -0.001 0.000 0.750 386 E HN 0.601 nan 8.360 nan 0.000 0.458 387 A N 0.610 123.426 122.820 -0.007 0.000 1.930 387 A HA -0.128 4.192 4.320 0.000 0.000 0.217 387 A C 2.428 180.010 177.584 -0.004 0.000 1.175 387 A CA 1.026 53.056 52.037 -0.012 0.000 0.627 387 A CB -0.464 18.519 19.000 -0.029 0.000 0.815 387 A HN 0.124 nan 8.150 nan 0.000 0.443 388 V N -0.263 119.653 119.914 0.003 0.000 2.358 388 V HA -0.241 3.879 4.120 0.000 0.000 0.246 388 V C 2.718 178.830 176.094 0.031 0.000 1.047 388 V CA 2.248 64.560 62.300 0.020 0.000 1.035 388 V CB -0.658 31.178 31.823 0.023 0.000 0.658 388 V HN 0.695 nan 8.190 nan 0.000 0.452 389 Q N 0.679 120.494 119.800 0.025 0.000 2.124 389 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 389 Q C 2.206 178.227 176.000 0.034 0.000 0.977 389 Q CA 1.819 57.640 55.803 0.030 0.000 0.850 389 Q CB -0.408 28.344 28.738 0.024 0.000 0.901 389 Q HN 0.539 nan 8.270 nan 0.000 0.429 390 K N -0.558 119.856 120.400 0.023 0.000 2.148 390 K HA -0.127 4.193 4.320 0.000 0.000 0.204 390 K C 1.880 178.497 176.600 0.028 0.000 1.050 390 K CA 1.106 57.405 56.287 0.021 0.000 0.942 390 K CB -0.151 32.354 32.500 0.008 0.000 0.724 390 K HN 0.321 nan 8.250 nan 0.000 0.446 391 L N 1.684 122.927 121.223 0.033 0.000 2.072 391 L HA -0.150 4.190 4.340 0.000 0.000 0.205 391 L C 2.169 179.074 176.870 0.058 0.000 1.079 391 L CA 1.558 56.425 54.840 0.045 0.000 0.752 391 L CB -0.352 41.742 42.059 0.058 0.000 0.906 391 L HN 0.174 nan 8.230 nan 0.000 0.436 392 Q N -0.410 119.428 119.800 0.063 0.000 2.077 392 Q HA -0.243 4.098 4.340 0.000 0.000 0.206 392 Q C 1.817 177.884 176.000 0.112 0.000 0.989 392 Q CA 2.002 57.851 55.803 0.077 0.000 0.853 392 Q CB -0.257 28.520 28.738 0.065 0.000 0.907 392 Q HN 0.562 nan 8.270 nan 0.000 0.418 393 D N -0.197 120.260 120.400 0.095 0.000 2.117 393 D HA -0.121 4.519 4.640 0.000 0.000 0.197 393 D C 1.991 178.329 176.300 0.062 0.000 0.987 393 D CA 0.864 54.919 54.000 0.091 0.000 0.829 393 D CB -0.288 40.541 40.800 0.048 0.000 0.961 393 D HN 0.047 nan 8.370 nan 0.000 0.460 394 V N 0.960 120.903 119.914 0.048 0.000 2.287 394 V HA -0.225 3.896 4.120 0.000 0.000 0.248 394 V C 2.581 178.705 176.094 0.050 0.000 1.053 394 V CA 1.325 63.644 62.300 0.033 0.000 1.027 394 V CB -0.474 31.363 31.823 0.023 0.000 0.646 394 V HN 0.177 nan 8.190 nan 0.000 0.447 395 L N -0.937 120.328 121.223 0.071 0.000 2.109 395 L HA -0.151 4.189 4.340 0.000 0.000 0.207 395 L C 2.505 179.455 176.870 0.134 0.000 1.086 395 L CA 1.856 56.743 54.840 0.078 0.000 0.760 395 L CB -0.878 41.219 42.059 0.064 0.000 0.910 395 L HN 0.470 nan 8.230 nan 0.000 0.437 396 H N 0.306 119.393 119.070 0.029 0.000 2.290 396 H HA -0.249 4.307 4.556 0.000 0.000 0.298 396 H C 2.287 177.639 175.328 0.041 0.000 1.087 396 H CA 1.880 57.949 56.048 0.035 0.000 1.291 396 H CB 0.269 30.050 29.762 0.031 0.000 1.369 396 H HN 0.356 nan 8.280 nan 0.000 0.492 397 E N 0.275 120.461 120.200 -0.022 0.000 2.097 397 E HA -0.217 4.133 4.350 0.000 0.000 0.196 397 E C 2.335 178.946 176.600 0.019 0.000 1.000 397 E CA 1.000 57.353 56.400 -0.079 0.000 0.804 397 E CB -0.186 29.478 29.700 -0.059 0.000 0.740 397 E HN 0.588 nan 8.360 nan 0.000 0.454 398 A N 0.927 123.781 122.820 0.056 0.000 1.908 398 A HA -0.196 4.124 4.320 0.000 0.000 0.218 398 A C 2.137 179.796 177.584 0.125 0.000 1.181 398 A CA 1.440 53.525 52.037 0.078 0.000 0.627 398 A CB -0.683 18.354 19.000 0.062 0.000 0.818 398 A HN 0.385 nan 8.150 nan 0.000 0.445 399 L N -0.777 120.531 121.223 0.140 0.000 2.046 399 L HA -0.166 4.174 4.340 0.000 0.000 0.208 399 L C 2.482 179.479 176.870 0.210 0.000 1.077 399 L CA 2.583 57.534 54.840 0.184 0.000 0.747 399 L CB -0.661 41.506 42.059 0.180 0.000 0.896 399 L HN 0.442 nan 8.230 nan 0.000 0.432 400 Q N -0.276 119.622 119.800 0.162 0.000 2.084 400 Q HA -0.219 4.122 4.340 0.000 0.000 0.202 400 Q C 1.849 177.907 176.000 0.095 0.000 0.978 400 Q CA 2.143 58.012 55.803 0.110 0.000 0.844 400 Q CB -0.348 28.396 28.738 0.011 0.000 0.898 400 Q HN 0.543 nan 8.270 nan 0.000 0.426 401 D N -1.334 119.120 120.400 0.092 0.000 2.144 401 D HA -0.149 4.492 4.640 0.000 0.000 0.200 401 D C 1.479 177.849 176.300 0.117 0.000 0.978 401 D CA 0.971 55.020 54.000 0.082 0.000 0.833 401 D CB -0.333 40.511 40.800 0.073 0.000 0.961 401 D HN 0.349 nan 8.370 nan 0.000 0.470 402 Y N 1.817 122.153 120.300 0.060 0.000 2.114 402 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 402 Y C 1.980 177.947 175.900 0.111 0.000 1.143 402 Y CA 1.470 59.617 58.100 0.079 0.000 1.135 402 Y CB 0.090 38.601 38.460 0.086 0.000 0.980 402 Y HN -0.143 nan 8.280 nan 0.000 0.499 403 E N 0.174 120.449 120.200 0.126 0.000 2.150 403 E HA -0.122 4.228 4.350 0.000 0.000 0.193 403 E C 2.341 178.958 176.600 0.028 0.000 0.985 403 E CA 0.960 57.410 56.400 0.084 0.000 0.814 403 E CB -0.577 29.211 29.700 0.146 0.000 0.752 403 E HN 0.576 nan 8.360 nan 0.000 0.466 404 A N 0.950 123.783 122.820 0.021 0.000 1.969 404 A HA -0.008 4.312 4.320 0.000 0.000 0.218 404 A C 2.347 179.911 177.584 -0.033 0.000 1.169 404 A CA 1.723 53.764 52.037 0.006 0.000 0.635 404 A CB -0.574 18.434 19.000 0.014 0.000 0.810 404 A HN 0.322 nan 8.150 nan 0.000 0.445 405 G N -1.895 106.857 108.800 -0.079 0.000 2.490 405 G HA2 0.095 4.055 3.960 0.000 0.000 0.211 405 G HA3 0.095 4.055 3.960 0.000 0.000 0.211 405 G C 1.450 176.238 174.900 -0.188 0.000 1.159 405 G CA 0.631 45.665 45.100 -0.109 0.000 0.819 405 G HN 0.439 nan 8.290 nan 0.000 0.539 406 Q N -0.097 119.497 119.800 -0.343 0.000 2.408 406 Q HA 0.197 4.537 4.340 0.000 0.000 0.205 406 Q C 0.119 175.776 176.000 -0.571 0.000 0.919 406 Q CA 0.419 55.933 55.803 -0.482 0.000 0.932 406 Q CB 0.367 28.631 28.738 -0.789 0.000 1.058 406 Q HN 0.521 nan 8.270 nan 0.000 0.517 407 H N -1.014 117.953 119.070 -0.173 0.000 2.511 407 H HA 0.231 4.788 4.556 0.001 0.000 0.228 407 H C 0.237 175.538 175.328 -0.045 0.000 1.424 407 H CA -0.069 55.932 56.048 -0.079 0.000 1.321 407 H CB 0.268 30.002 29.762 -0.046 0.000 1.720 407 H HN 0.173 nan 8.280 nan 0.000 0.512 408 M N 0.599 120.206 119.600 0.012 0.000 2.279 408 M HA -0.138 4.342 4.480 0.000 0.000 0.264 408 M C 2.464 178.782 176.300 0.030 0.000 1.062 408 M CA 1.395 56.703 55.300 0.013 0.000 1.099 408 M CB 0.153 32.745 32.600 -0.014 0.000 1.394 408 M HN 0.366 nan 8.290 nan 0.000 0.426 409 E N 0.027 120.250 120.200 0.039 0.000 2.209 409 E HA -0.214 4.136 4.350 0.000 0.000 0.196 409 E C -0.171 176.460 176.600 0.051 0.000 0.993 409 E CA 1.294 57.720 56.400 0.042 0.000 0.819 409 E CB -0.298 29.431 29.700 0.048 0.000 0.745 409 E HN 0.300 nan 8.360 nan 0.000 0.477 410 D N 0.732 121.174 120.400 0.070 0.000 2.420 410 D HA 0.227 4.867 4.640 0.000 0.000 0.255 410 D C -2.140 174.191 176.300 0.052 0.000 1.185 410 D CA -2.586 51.447 54.000 0.055 0.000 0.904 410 D CB 1.748 42.579 40.800 0.052 0.000 1.102 410 D HN -0.187 nan 8.370 nan 0.000 0.534 411 P HA 0.065 nan 4.420 nan 0.000 0.234 411 P C 0.590 177.915 177.300 0.041 0.000 1.167 411 P CA 0.485 63.607 63.100 0.038 0.000 0.763 411 P CB 0.343 32.061 31.700 0.029 0.000 0.835 412 R N -1.158 119.364 120.500 0.038 0.000 2.577 412 R HA 0.253 4.593 4.340 0.000 0.000 0.344 412 R C 1.918 178.240 176.300 0.037 0.000 1.037 412 R CA -0.270 55.853 56.100 0.038 0.000 1.102 412 R CB 0.061 30.379 30.300 0.029 0.000 1.313 412 R HN 0.043 nan 8.270 nan 0.000 0.561 413 R N 1.208 121.729 120.500 0.034 0.000 2.081 413 R HA -0.081 4.260 4.340 0.000 0.000 0.235 413 R C 1.949 178.274 176.300 0.042 0.000 1.131 413 R CA 1.688 57.798 56.100 0.017 0.000 0.960 413 R CB -0.089 30.192 30.300 -0.032 0.000 0.856 413 R HN 0.197 nan 8.270 nan 0.000 0.436 414 A N 0.324 123.186 122.820 0.071 0.000 1.883 414 A HA -0.123 4.197 4.320 0.000 0.000 0.217 414 A C 2.371 180.002 177.584 0.078 0.000 1.186 414 A CA 1.887 53.984 52.037 0.101 0.000 0.624 414 A CB -1.441 17.643 19.000 0.140 0.000 0.822 414 A HN 0.592 nan 8.150 nan 0.000 0.444 415 G N -0.516 108.324 108.800 0.067 0.000 2.440 415 G HA2 -0.256 3.705 3.960 0.000 0.000 0.218 415 G HA3 -0.256 3.705 3.960 0.000 0.000 0.218 415 G C 1.672 176.589 174.900 0.029 0.000 1.154 415 G CA 1.187 46.313 45.100 0.043 0.000 0.767 415 G HN 0.587 nan 8.290 nan 0.000 0.552 416 K N -0.564 119.855 120.400 0.031 0.000 2.063 416 K HA -0.032 4.288 4.320 0.000 0.000 0.208 416 K C 2.666 179.290 176.600 0.040 0.000 1.048 416 K CA 1.260 57.562 56.287 0.025 0.000 0.928 416 K CB -0.180 32.332 32.500 0.021 0.000 0.713 416 K HN 0.182 nan 8.250 nan 0.000 0.442 417 M N 0.573 120.213 119.600 0.067 0.000 2.086 417 M HA -0.122 4.358 4.480 0.000 0.000 0.261 417 M C 2.192 178.544 176.300 0.088 0.000 1.067 417 M CA 1.563 56.932 55.300 0.114 0.000 1.116 417 M CB -0.834 31.835 32.600 0.115 0.000 1.348 417 M HN 0.160 nan 8.290 nan 0.000 0.407 418 L N -0.753 120.493 121.223 0.039 0.000 2.127 418 L HA -0.199 4.141 4.340 0.000 0.000 0.211 418 L C 2.364 179.235 176.870 0.002 0.000 1.089 418 L CA 1.014 55.853 54.840 -0.001 0.000 0.757 418 L CB -0.557 41.468 42.059 -0.057 0.000 0.899 418 L HN 0.318 nan 8.230 nan 0.000 0.434 419 M N -0.663 118.939 119.600 0.003 0.000 2.630 419 M HA -0.083 4.397 4.480 0.000 0.000 0.254 419 M C 1.953 178.240 176.300 -0.021 0.000 1.092 419 M CA 1.336 56.630 55.300 -0.010 0.000 1.087 419 M CB -0.325 32.268 32.600 -0.012 0.000 1.453 419 M HN 0.373 nan 8.290 nan 0.000 0.509 420 T N -2.503 112.045 114.554 -0.009 0.000 3.081 420 T HA 0.124 4.474 4.350 0.000 0.000 0.255 420 T C 1.581 176.283 174.700 0.003 0.000 1.113 420 T CA 0.172 62.243 62.100 -0.049 0.000 1.082 420 T CB -0.242 68.565 68.868 -0.102 0.000 0.939 420 T HN 0.332 nan 8.240 nan 0.000 0.506 421 L N 0.888 122.129 121.223 0.029 0.000 2.083 421 L HA 0.058 4.398 4.340 0.000 0.000 0.209 421 L C -0.417 176.458 176.870 0.008 0.000 1.083 421 L CA 1.048 55.907 54.840 0.032 0.000 0.752 421 L CB -1.521 40.551 42.059 0.021 0.000 0.899 421 L HN 0.223 nan 8.230 nan 0.000 0.433 422 P HA -0.215 nan 4.420 nan 0.000 0.215 422 P C 1.764 179.055 177.300 -0.015 0.000 1.157 422 P CA 1.161 64.253 63.100 -0.013 0.000 0.868 422 P CB 0.047 31.736 31.700 -0.018 0.000 0.788 423 L N -0.852 120.357 121.223 -0.023 0.000 2.046 423 L HA -0.118 4.222 4.340 0.000 0.000 0.208 423 L C 2.142 179.006 176.870 -0.011 0.000 1.077 423 L CA 1.653 56.477 54.840 -0.028 0.000 0.747 423 L CB -1.685 40.342 42.059 -0.054 0.000 0.896 423 L HN -0.142 nan 8.230 nan 0.000 0.432 424 L N -0.051 121.177 121.223 0.008 0.000 2.021 424 L HA -0.266 4.074 4.340 0.000 0.000 0.215 424 L C 2.772 179.643 176.870 0.001 0.000 1.074 424 L CA 2.296 57.153 54.840 0.028 0.000 0.760 424 L CB -0.792 41.303 42.059 0.060 0.000 0.889 424 L HN 0.389 nan 8.230 nan 0.000 0.433 425 R N -0.821 119.675 120.500 -0.007 0.000 2.075 425 R HA -0.173 4.168 4.340 0.000 0.000 0.232 425 R C 2.415 178.701 176.300 -0.023 0.000 1.126 425 R CA 1.838 57.926 56.100 -0.020 0.000 0.963 425 R CB -0.538 29.752 30.300 -0.017 0.000 0.858 425 R HN 0.627 nan 8.270 nan 0.000 0.435 426 Q N -0.463 119.327 119.800 -0.017 0.000 2.061 426 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 426 Q C 1.672 177.664 176.000 -0.013 0.000 0.984 426 Q CA 2.496 58.289 55.803 -0.015 0.000 0.846 426 Q CB -0.164 28.565 28.738 -0.015 0.000 0.902 426 Q HN 0.595 nan 8.270 nan 0.000 0.421 427 T N -2.277 112.271 114.554 -0.010 0.000 2.985 427 T HA -0.066 4.284 4.350 0.000 0.000 0.266 427 T C 1.949 176.648 174.700 -0.002 0.000 1.076 427 T CA 1.250 63.349 62.100 -0.002 0.000 1.135 427 T CB -0.256 68.615 68.868 0.004 0.000 0.890 427 T HN 0.257 nan 8.240 nan 0.000 0.480 428 S N 1.322 117.005 115.700 -0.028 0.000 2.359 428 S HA -0.164 4.306 4.470 0.000 0.000 0.224 428 S C 2.196 176.758 174.600 -0.064 0.000 1.035 428 S CA 2.096 60.252 58.200 -0.074 0.000 1.018 428 S CB -1.347 61.779 63.200 -0.125 0.000 0.876 428 S HN 0.647 nan 8.310 nan 0.000 0.448 429 T N 1.689 116.217 114.554 -0.043 0.000 2.746 429 T HA -0.019 4.331 4.350 0.000 0.000 0.267 429 T C 2.376 177.083 174.700 0.012 0.000 1.039 429 T CA 2.111 64.197 62.100 -0.024 0.000 1.142 429 T CB -0.818 68.038 68.868 -0.020 0.000 0.866 429 T HN 0.709 nan 8.240 nan 0.000 0.444 430 K N 1.401 121.812 120.400 0.018 0.000 2.057 430 K HA 0.213 4.533 4.320 0.000 0.000 0.207 430 K C 2.542 179.191 176.600 0.080 0.000 1.049 430 K CA 1.631 57.940 56.287 0.038 0.000 0.931 430 K CB -1.360 31.148 32.500 0.013 0.000 0.714 430 K HN 0.463 nan 8.250 nan 0.000 0.440 431 A N 0.484 123.361 122.820 0.095 0.000 1.902 431 A HA 0.026 4.347 4.320 0.000 0.000 0.217 431 A C 2.603 180.385 177.584 0.329 0.000 1.181 431 A CA 1.752 53.920 52.037 0.218 0.000 0.623 431 A CB -0.505 18.648 19.000 0.255 0.000 0.818 431 A HN 0.301 nan 8.150 nan 0.000 0.443 432 V N -0.135 119.885 119.914 0.175 0.000 2.295 432 V HA -0.319 3.802 4.120 0.000 0.000 0.246 432 V C 2.668 178.897 176.094 0.226 0.000 1.049 432 V CA 2.349 64.757 62.300 0.181 0.000 1.024 432 V CB -0.848 30.996 31.823 0.035 0.000 0.648 432 V HN 0.656 nan 8.190 nan 0.000 0.447 433 Q N -1.080 118.810 119.800 0.150 0.000 2.124 433 Q HA -0.256 4.085 4.340 0.000 0.000 0.202 433 Q C 2.189 178.293 176.000 0.173 0.000 0.977 433 Q CA 2.028 57.917 55.803 0.145 0.000 0.850 433 Q CB -0.244 28.545 28.738 0.086 0.000 0.901 433 Q HN 0.800 nan 8.270 nan 0.000 0.429 434 H N -0.356 118.747 119.070 0.054 0.000 2.326 434 H HA -0.100 4.456 4.556 0.000 0.000 0.301 434 H C 1.333 176.629 175.328 -0.054 0.000 1.081 434 H CA 1.664 57.673 56.048 -0.065 0.000 1.334 434 H CB -0.122 29.498 29.762 -0.237 0.000 1.385 434 H HN 0.180 nan 8.280 nan 0.000 0.504 435 F N -1.399 118.679 119.950 0.214 0.000 2.407 435 F HA -0.098 4.429 4.527 0.000 0.000 0.299 435 F C 1.871 177.750 175.800 0.132 0.000 1.097 435 F CA 0.522 58.640 58.000 0.196 0.000 1.422 435 F CB -0.147 39.072 39.000 0.365 0.000 1.067 435 F HN 0.237 nan 8.300 nan 0.000 0.539 436 Y N 1.014 121.414 120.300 0.168 0.000 2.263 436 Y HA -0.154 4.396 4.550 0.001 0.000 0.292 436 Y C 1.927 177.842 175.900 0.024 0.000 1.130 436 Y CA 1.582 59.732 58.100 0.084 0.000 1.179 436 Y CB -0.729 37.769 38.460 0.064 0.000 0.998 436 Y HN 0.031 nan 8.280 nan 0.000 0.532 437 N N -0.116 118.606 118.700 0.037 0.000 2.166 437 N HA -0.186 4.554 4.740 0.000 0.000 0.186 437 N C 1.726 177.150 175.510 -0.144 0.000 1.019 437 N CA 1.492 54.495 53.050 -0.078 0.000 0.856 437 N CB -0.189 38.233 38.487 -0.108 0.000 0.993 437 N HN 0.311 nan 8.380 nan 0.000 0.426 438 I N 1.442 121.920 120.570 -0.153 0.000 2.286 438 I HA -0.263 3.907 4.170 0.000 0.000 0.248 438 I C 2.517 178.602 176.117 -0.053 0.000 1.115 438 I CA 0.969 62.216 61.300 -0.089 0.000 1.392 438 I CB -0.197 37.800 38.000 -0.006 0.000 1.065 438 I HN 0.167 nan 8.210 nan 0.000 0.418 439 K N 1.713 122.064 120.400 -0.081 0.000 2.026 439 K HA -0.187 4.133 4.320 0.000 0.000 0.208 439 K C 2.159 178.646 176.600 -0.189 0.000 1.048 439 K CA 1.571 57.774 56.287 -0.140 0.000 0.929 439 K CB -0.169 32.172 32.500 -0.265 0.000 0.713 439 K HN 0.293 nan 8.250 nan 0.000 0.439 440 L N 0.923 121.990 121.223 -0.261 0.000 2.131 440 L HA -0.145 4.196 4.340 0.000 0.000 0.210 440 L C 2.226 179.034 176.870 -0.104 0.000 1.092 440 L CA 1.311 56.037 54.840 -0.190 0.000 0.759 440 L CB -0.335 41.619 42.059 -0.175 0.000 0.903 440 L HN 0.283 nan 8.230 nan 0.000 0.435 441 E N -0.013 120.134 120.200 -0.089 0.000 2.338 441 E HA -0.097 4.254 4.350 0.000 0.000 0.197 441 E C 1.557 178.129 176.600 -0.046 0.000 1.007 441 E CA 0.557 56.922 56.400 -0.058 0.000 0.849 441 E CB -0.084 29.583 29.700 -0.055 0.000 0.774 441 E HN 0.584 nan 8.360 nan 0.000 0.506 442 G N 1.603 110.373 108.800 -0.050 0.000 2.166 442 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 442 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 442 G C 0.857 175.741 174.900 -0.026 0.000 0.986 442 G CA 0.986 46.063 45.100 -0.038 0.000 0.683 442 G HN 0.267 nan 8.290 nan 0.000 0.527 443 K N -0.949 119.438 120.400 -0.022 0.000 2.356 443 K HA 0.291 4.611 4.320 0.000 0.000 0.195 443 K C 0.629 177.221 176.600 -0.013 0.000 1.037 443 K CA 0.621 56.899 56.287 -0.015 0.000 1.014 443 K CB 0.822 33.315 32.500 -0.012 0.000 0.815 443 K HN 0.310 nan 8.250 nan 0.000 0.507 444 V N 4.197 124.105 119.914 -0.010 0.000 2.384 444 V HA 0.213 4.333 4.120 0.000 0.000 0.287 444 V C -2.342 173.735 176.094 -0.029 0.000 1.020 444 V CA -2.067 60.228 62.300 -0.010 0.000 0.850 444 V CB 1.352 33.190 31.823 0.025 0.000 0.987 444 V HN 0.089 nan 8.190 nan 0.000 0.436 445 P HA 0.446 nan 4.420 nan 0.000 0.281 445 P C -0.974 176.228 177.300 -0.164 0.000 1.252 445 P CA -0.257 62.784 63.100 -0.099 0.000 0.778 445 P CB 0.922 32.555 31.700 -0.112 0.000 0.895 446 M N 2.326 121.844 119.600 -0.136 0.000 2.464 446 M HA 0.335 4.815 4.480 0.000 0.000 0.308 446 M C 0.248 176.475 176.300 -0.122 0.000 1.127 446 M CA -0.831 54.394 55.300 -0.125 0.000 0.913 446 M CB 2.071 34.739 32.600 0.113 0.000 1.689 446 M HN 0.343 nan 8.290 nan 0.000 0.445 447 H N 1.407 120.506 119.070 0.049 0.000 2.546 447 H HA 0.171 4.727 4.556 0.000 0.000 0.365 447 H C 0.542 175.907 175.328 0.061 0.000 1.220 447 H CA 0.019 56.086 56.048 0.033 0.000 1.386 447 H CB 1.066 30.826 29.762 -0.004 0.000 1.510 447 H HN 0.669 nan 8.280 nan 0.000 0.591 448 K N 0.585 121.090 120.400 0.174 0.000 2.063 448 K HA -0.151 4.169 4.320 0.000 0.000 0.208 448 K C 1.884 178.516 176.600 0.053 0.000 1.048 448 K CA 1.177 57.514 56.287 0.084 0.000 0.928 448 K CB -0.061 32.469 32.500 0.050 0.000 0.713 448 K HN 0.302 nan 8.250 nan 0.000 0.442 449 L N 0.691 121.946 121.223 0.053 0.000 2.027 449 L HA -0.090 4.251 4.340 0.000 0.000 0.206 449 L C 2.102 178.941 176.870 -0.051 0.000 1.074 449 L CA 1.513 56.346 54.840 -0.012 0.000 0.745 449 L CB -0.854 41.194 42.059 -0.019 0.000 0.898 449 L HN 0.168 nan 8.230 nan 0.000 0.433 450 F N -0.033 119.832 119.950 -0.141 0.000 2.095 450 F HA -0.251 4.277 4.527 0.001 0.000 0.298 450 F C 2.152 177.874 175.800 -0.129 0.000 1.104 450 F CA 1.950 59.834 58.000 -0.194 0.000 1.232 450 F CB -0.449 38.494 39.000 -0.095 0.000 0.987 450 F HN 0.066 nan 8.300 nan 0.000 0.475 451 L N -0.271 120.935 121.223 -0.028 0.000 2.131 451 L HA -0.212 4.128 4.340 0.000 0.000 0.210 451 L C 2.432 179.257 176.870 -0.076 0.000 1.092 451 L CA 1.666 56.470 54.840 -0.061 0.000 0.759 451 L CB -0.686 41.390 42.059 0.028 0.000 0.903 451 L HN 0.196 nan 8.230 nan 0.000 0.435 452 E N -0.274 119.873 120.200 -0.089 0.000 2.072 452 E HA -0.207 4.143 4.350 0.000 0.000 0.191 452 E C 2.251 178.768 176.600 -0.137 0.000 0.985 452 E CA 1.091 57.440 56.400 -0.084 0.000 0.801 452 E CB 0.136 29.788 29.700 -0.079 0.000 0.750 452 E HN 0.315 nan 8.360 nan 0.000 0.452 453 M N -0.001 119.416 119.600 -0.305 0.000 2.419 453 M HA -0.043 4.437 4.480 0.000 0.000 0.264 453 M C 2.091 178.339 176.300 -0.088 0.000 1.082 453 M CA 0.919 55.953 55.300 -0.443 0.000 1.119 453 M CB -0.433 31.370 32.600 -1.329 0.000 1.398 453 M HN 0.208 nan 8.290 nan 0.000 0.453 454 L N -0.167 121.001 121.223 -0.090 0.000 2.072 454 L HA -0.158 4.182 4.340 0.000 0.000 0.205 454 L C 2.566 179.507 176.870 0.117 0.000 1.079 454 L CA 0.856 55.770 54.840 0.124 0.000 0.752 454 L CB -0.470 41.630 42.059 0.069 0.000 0.906 454 L HN 0.232 nan 8.230 nan 0.000 0.436 455 E N 0.517 120.773 120.200 0.094 0.000 2.058 455 E HA -0.247 4.104 4.350 0.000 0.000 0.194 455 E C 2.272 178.886 176.600 0.023 0.000 0.997 455 E CA 1.492 57.935 56.400 0.072 0.000 0.801 455 E CB -0.438 29.306 29.700 0.073 0.000 0.746 455 E HN 0.451 nan 8.360 nan 0.000 0.450 456 A N 1.811 124.659 122.820 0.045 0.000 1.917 456 A HA -0.255 4.065 4.320 0.000 0.000 0.219 456 A C 2.128 179.770 177.584 0.097 0.000 1.182 456 A CA 1.998 54.076 52.037 0.068 0.000 0.633 456 A CB -0.359 18.690 19.000 0.081 0.000 0.819 456 A HN 0.134 nan 8.150 nan 0.000 0.448 457 K N -0.808 119.666 120.400 0.124 0.000 2.044 457 K HA 0.122 4.442 4.320 0.000 0.000 0.204 457 K C 0.936 177.534 176.600 -0.003 0.000 1.049 457 K CA 0.520 56.867 56.287 0.100 0.000 0.945 457 K CB -0.357 32.234 32.500 0.152 0.000 0.724 457 K HN 0.312 nan 8.250 nan 0.000 0.440 458 V N 0.000 119.858 119.914 -0.094 0.000 2.409 458 V HA 0.000 4.120 4.120 0.000 0.000 0.244 458 V CA 0.000 62.156 62.300 -0.239 0.000 1.235 458 V CB 0.000 31.423 31.823 -0.667 0.000 1.184 458 V HN 0.000 nan 8.190 nan 0.000 0.556