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 2p7a_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 LEA 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 0.000 175.964 175.900 0.107 0.000 1.272 234 Y CA 0.000 58.152 58.100 0.086 0.000 1.940 234 Y CB 0.000 38.548 38.460 0.147 0.000 1.050 235 N N 1.570 120.543 118.700 0.455 0.000 2.052 235 N HA -0.180 4.560 4.740 -0.000 0.000 0.283 235 N C 0.825 176.505 175.510 0.283 0.000 1.272 235 N CA 0.969 54.193 53.050 0.290 0.000 0.810 235 N CB 0.832 39.461 38.487 0.235 0.000 1.042 235 N HN 0.814 nan 8.380 nan 0.000 0.483 236 K N 5.011 125.508 120.400 0.162 0.000 2.057 236 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 236 K C 1.901 178.581 176.600 0.133 0.000 1.050 236 K CA 1.199 57.561 56.287 0.125 0.000 0.935 236 K CB -0.118 32.416 32.500 0.057 0.000 0.715 236 K HN 0.683 nan 8.250 nan 0.000 0.439 237 I N 0.052 120.683 120.570 0.102 0.000 2.163 237 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 237 I C 2.005 178.188 176.117 0.109 0.000 1.085 237 I CA 1.093 62.451 61.300 0.097 0.000 1.347 237 I CB -0.292 37.740 38.000 0.055 0.000 1.044 237 I HN -0.038 nan 8.210 nan 0.000 0.408 238 V N 1.075 121.037 119.914 0.080 0.000 2.287 238 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 238 V C 2.631 178.775 176.094 0.084 0.000 1.053 238 V CA 2.384 64.680 62.300 -0.005 0.000 1.027 238 V CB -0.861 30.869 31.823 -0.156 0.000 0.646 238 V HN 0.612 nan 8.190 nan 0.000 0.447 239 S N -0.548 115.294 115.700 0.236 0.000 2.428 239 S HA -0.257 4.213 4.470 -0.000 0.000 0.230 239 S C 1.923 176.610 174.600 0.145 0.000 1.014 239 S CA 1.564 59.910 58.200 0.245 0.000 0.957 239 S CB -0.632 62.715 63.200 0.245 0.000 0.784 239 S HN 0.764 nan 8.310 nan 0.000 0.499 240 H N 1.755 120.850 119.070 0.041 0.000 2.357 240 H HA 0.208 4.764 4.556 -0.000 0.000 0.301 240 H C 1.798 177.113 175.328 -0.022 0.000 1.082 240 H CA 1.674 57.722 56.048 0.001 0.000 1.342 240 H CB -0.452 29.308 29.762 -0.002 0.000 1.389 240 H HN 0.341 nan 8.280 nan 0.000 0.511 241 L N -0.321 120.883 121.223 -0.031 0.000 2.093 241 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 241 L C 2.478 179.311 176.870 -0.062 0.000 1.085 241 L CA 0.835 55.629 54.840 -0.077 0.000 0.755 241 L CB -0.410 41.633 42.059 -0.027 0.000 0.904 241 L HN 0.315 nan 8.230 nan 0.000 0.435 242 L N -0.208 120.991 121.223 -0.040 0.000 2.012 242 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 242 L C 2.571 179.416 176.870 -0.042 0.000 1.073 242 L CA 1.522 56.347 54.840 -0.025 0.000 0.748 242 L CB -0.521 41.558 42.059 0.033 0.000 0.891 242 L HN 0.269 nan 8.230 nan 0.000 0.431 243 V N -3.515 116.356 119.914 -0.071 0.000 2.970 243 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 243 V C 2.106 178.096 176.094 -0.174 0.000 1.100 243 V CA 1.334 63.575 62.300 -0.098 0.000 1.122 243 V CB -0.824 30.945 31.823 -0.090 0.000 0.721 243 V HN 0.319 nan 8.190 nan 0.000 0.483 244 A N 0.130 122.807 122.820 -0.238 0.000 2.218 244 A HA 0.196 4.516 4.320 -0.000 0.000 0.209 244 A C 1.152 178.749 177.584 0.021 0.000 1.168 244 A CA 0.259 52.130 52.037 -0.277 0.000 0.804 244 A CB -0.399 18.329 19.000 -0.454 0.000 0.834 244 A HN 0.597 nan 8.150 nan 0.000 0.482 245 E N 2.441 122.650 120.200 0.015 0.000 2.493 245 E HA 0.167 4.517 4.350 -0.000 0.000 0.255 245 E C -2.045 174.547 176.600 -0.014 0.000 0.999 245 E CA -1.560 54.839 56.400 -0.002 0.000 0.934 245 E CB 0.367 30.047 29.700 -0.035 0.000 0.940 245 E HN 0.348 nan 8.360 nan 0.000 0.473 246 P HA 0.088 nan 4.420 nan 0.000 0.274 246 P C -0.566 176.713 177.300 -0.035 0.000 1.231 246 P CA -0.306 62.781 63.100 -0.022 0.000 0.790 246 P CB 0.724 32.404 31.700 -0.034 0.000 0.951 247 E N 1.378 121.566 120.200 -0.020 0.000 2.408 247 E HA 0.074 4.423 4.350 -0.000 0.000 0.259 247 E C 0.281 176.845 176.600 -0.060 0.000 1.110 247 E CA -0.007 56.375 56.400 -0.029 0.000 0.929 247 E CB 0.618 30.311 29.700 -0.012 0.000 0.971 247 E HN 0.345 nan 8.360 nan 0.000 0.438 248 K N 1.136 121.480 120.400 -0.093 0.000 2.319 248 K HA 0.244 4.564 4.320 -0.000 0.000 0.265 248 K C 0.367 176.836 176.600 -0.217 0.000 1.000 248 K CA 0.031 56.224 56.287 -0.157 0.000 0.943 248 K CB 0.612 32.989 32.500 -0.205 0.000 0.950 248 K HN 0.445 nan 8.250 nan 0.000 0.485 249 I N 1.451 121.890 120.570 -0.218 0.000 2.646 249 I HA 0.294 4.464 4.170 -0.000 0.000 0.299 249 I C -1.249 174.735 176.117 -0.222 0.000 1.036 249 I CA -1.021 60.177 61.300 -0.169 0.000 1.074 249 I CB 1.074 39.039 38.000 -0.057 0.000 1.258 249 I HN 0.474 nan 8.210 nan 0.000 0.430 250 Y N 4.829 125.125 120.300 -0.007 0.000 2.320 250 Y HA 0.481 5.031 4.550 -0.000 0.000 0.324 250 Y C 1.230 177.113 175.900 -0.027 0.000 1.190 250 Y CA 0.011 58.109 58.100 -0.002 0.000 1.215 250 Y CB 1.711 40.173 38.460 0.003 0.000 1.221 250 Y HN 0.665 nan 8.280 nan 0.000 0.486 251 A N 2.326 125.225 122.820 0.132 0.000 1.930 251 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 251 A C 0.988 178.557 177.584 -0.025 0.000 1.176 251 A CA 0.558 52.580 52.037 -0.025 0.000 0.632 251 A CB -0.611 18.311 19.000 -0.131 0.000 0.819 251 A HN 0.939 nan 8.150 nan 0.000 0.445 252 M N -0.180 119.457 119.600 0.061 0.000 2.516 252 M HA -0.104 4.376 4.480 -0.000 0.000 0.183 252 M C -2.354 173.942 176.300 -0.006 0.000 0.928 252 M CA 0.094 55.410 55.300 0.027 0.000 0.573 252 M CB -1.525 31.077 32.600 0.003 0.000 1.126 252 M HN 0.315 nan 8.290 nan 0.000 0.859 253 P HA 0.056 nan 4.420 nan 0.000 0.271 253 P C -0.316 176.999 177.300 0.025 0.000 1.216 253 P CA 0.026 63.135 63.100 0.015 0.000 0.776 253 P CB 0.556 32.341 31.700 0.142 0.000 0.881 254 D N 3.570 123.975 120.400 0.009 0.000 2.412 254 D HA 0.010 4.650 4.640 -0.000 0.000 0.257 254 D C -1.399 174.913 176.300 0.019 0.000 1.217 254 D CA -1.384 52.622 54.000 0.010 0.000 0.897 254 D CB 0.655 41.458 40.800 0.005 0.000 1.132 254 D HN 0.155 nan 8.370 nan 0.000 0.493 255 P HA -0.066 nan 4.420 nan 0.000 0.226 255 P C 1.138 178.445 177.300 0.012 0.000 1.153 255 P CA 0.971 64.081 63.100 0.016 0.000 0.777 255 P CB 0.170 31.875 31.700 0.009 0.000 0.794 256 T N -4.584 109.976 114.554 0.009 0.000 3.065 256 T HA 0.107 4.457 4.350 -0.000 0.000 0.252 256 T C 0.671 175.376 174.700 0.009 0.000 1.099 256 T CA 0.047 62.151 62.100 0.007 0.000 1.063 256 T CB -0.677 68.194 68.868 0.004 0.000 0.948 256 T HN -0.209 nan 8.240 nan 0.000 0.506 257 V N 3.730 123.651 119.914 0.012 0.000 2.465 257 V HA 0.371 4.491 4.120 -0.000 0.000 0.279 257 V C -2.250 173.854 176.094 0.017 0.000 1.045 257 V CA -2.148 60.160 62.300 0.013 0.000 0.938 257 V CB 1.094 32.925 31.823 0.013 0.000 0.986 257 V HN 0.255 nan 8.190 nan 0.000 0.467 258 P HA 0.097 nan 4.420 nan 0.000 0.268 258 P C -0.586 176.726 177.300 0.020 0.000 1.204 258 P CA -0.223 62.886 63.100 0.015 0.000 0.768 258 P CB 0.313 32.020 31.700 0.011 0.000 0.842 259 D N 1.417 121.830 120.400 0.021 0.000 2.450 259 D HA 0.209 4.849 4.640 -0.000 0.000 0.247 259 D C 0.503 176.817 176.300 0.023 0.000 1.162 259 D CA 0.889 54.905 54.000 0.027 0.000 0.879 259 D CB 0.329 41.141 40.800 0.020 0.000 1.163 259 D HN 0.410 nan 8.370 nan 0.000 0.472 260 S N 0.539 116.257 115.700 0.029 0.000 2.661 260 S HA 0.197 4.667 4.470 -0.000 0.000 0.268 260 S C 0.518 175.137 174.600 0.033 0.000 1.162 260 S CA -0.756 57.459 58.200 0.025 0.000 0.817 260 S CB 1.567 64.779 63.200 0.021 0.000 1.141 260 S HN 0.307 nan 8.310 nan 0.000 0.477 261 D N 0.836 121.253 120.400 0.030 0.000 2.178 261 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 261 D C 1.677 178.002 176.300 0.042 0.000 0.974 261 D CA 0.991 55.013 54.000 0.036 0.000 0.841 261 D CB -0.526 40.293 40.800 0.032 0.000 0.953 261 D HN 0.569 nan 8.370 nan 0.000 0.478 262 I N 0.387 120.978 120.570 0.034 0.000 2.394 262 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 262 I C 2.702 178.836 176.117 0.028 0.000 1.136 262 I CA 0.822 62.141 61.300 0.033 0.000 1.425 262 I CB -0.204 37.810 38.000 0.023 0.000 1.079 262 I HN -0.009 nan 8.210 nan 0.000 0.425 263 K N 1.508 121.925 120.400 0.029 0.000 2.057 263 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 263 K C 2.242 178.859 176.600 0.028 0.000 1.050 263 K CA 1.365 57.668 56.287 0.026 0.000 0.935 263 K CB -0.065 32.458 32.500 0.037 0.000 0.715 263 K HN 0.239 nan 8.250 nan 0.000 0.439 264 A N 1.664 124.522 122.820 0.063 0.000 1.858 264 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 264 A C 2.160 179.749 177.584 0.009 0.000 1.190 264 A CA 1.462 53.559 52.037 0.099 0.000 0.617 264 A CB -0.783 18.294 19.000 0.128 0.000 0.827 264 A HN 0.329 nan 8.150 nan 0.000 0.443 265 L N -0.657 120.593 121.223 0.044 0.000 2.079 265 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 265 L C 2.734 179.610 176.870 0.010 0.000 1.081 265 L CA 1.754 56.646 54.840 0.087 0.000 0.752 265 L CB -0.965 41.180 42.059 0.143 0.000 0.896 265 L HN 0.360 nan 8.230 nan 0.000 0.433 266 T N -1.417 113.126 114.554 -0.018 0.000 2.821 266 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 266 T C 1.923 176.547 174.700 -0.128 0.000 1.046 266 T CA 1.761 63.829 62.100 -0.054 0.000 1.139 266 T CB -0.201 68.651 68.868 -0.027 0.000 0.871 266 T HN 0.343 nan 8.240 nan 0.000 0.454 267 T N 2.404 116.854 114.554 -0.175 0.000 2.777 267 T HA 0.081 4.431 4.350 -0.000 0.000 0.266 267 T C 1.981 176.446 174.700 -0.391 0.000 1.040 267 T CA 0.818 62.733 62.100 -0.307 0.000 1.141 267 T CB -0.381 68.198 68.868 -0.481 0.000 0.868 267 T HN 0.245 nan 8.240 nan 0.000 0.444 268 L N 0.365 121.357 121.223 -0.385 0.000 2.056 268 L HA -0.081 4.258 4.340 -0.000 0.000 0.207 268 L C 2.820 179.438 176.870 -0.421 0.000 1.078 268 L CA 0.924 55.529 54.840 -0.391 0.000 0.749 268 L CB -0.629 41.231 42.059 -0.332 0.000 0.901 268 L HN 0.363 nan 8.230 nan 0.000 0.433 269 C N -0.409 118.599 119.300 -0.487 0.000 2.432 269 C HA -0.147 4.313 4.460 -0.000 0.000 0.280 269 C C 2.437 177.047 174.990 -0.634 0.000 1.353 269 C CA 0.840 59.324 59.018 -0.890 0.000 1.766 269 C CB -0.748 26.510 27.740 -0.803 0.000 1.924 269 C HN 0.582 nan 8.230 nan 0.000 0.509 270 D N 0.496 120.693 120.400 -0.337 0.000 2.103 270 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 270 D C 1.974 178.135 176.300 -0.232 0.000 0.978 270 D CA 0.790 54.658 54.000 -0.219 0.000 0.829 270 D CB -0.196 40.517 40.800 -0.146 0.000 0.981 270 D HN 0.257 nan 8.370 nan 0.000 0.464 271 L N 0.555 121.639 121.223 -0.231 0.000 2.017 271 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 271 L C 2.180 178.982 176.870 -0.113 0.000 1.073 271 L CA 2.221 56.965 54.840 -0.161 0.000 0.745 271 L CB -1.030 40.931 42.059 -0.165 0.000 0.894 271 L HN 0.096 nan 8.230 nan 0.000 0.432 272 A N -0.757 121.975 122.820 -0.146 0.000 1.902 272 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 272 A C 2.087 179.710 177.584 0.066 0.000 1.181 272 A CA 1.951 53.986 52.037 -0.003 0.000 0.623 272 A CB -1.148 17.864 19.000 0.019 0.000 0.818 272 A HN 0.615 nan 8.150 nan 0.000 0.443 273 D N -0.835 119.542 120.400 -0.038 0.000 2.123 273 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 273 D C 2.168 178.464 176.300 -0.007 0.000 0.992 273 D CA 1.601 55.620 54.000 0.031 0.000 0.833 273 D CB -0.089 40.689 40.800 -0.037 0.000 0.954 273 D HN 0.450 nan 8.370 nan 0.000 0.455 274 R N -0.068 120.395 120.500 -0.062 0.000 2.115 274 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 274 R C 2.340 178.636 176.300 -0.007 0.000 1.100 274 R CA 1.071 57.141 56.100 -0.049 0.000 0.980 274 R CB -0.115 30.143 30.300 -0.071 0.000 0.875 274 R HN 0.387 nan 8.270 nan 0.000 0.445 275 E N 0.811 121.016 120.200 0.008 0.000 2.072 275 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 275 E C 2.059 178.691 176.600 0.053 0.000 0.985 275 E CA 0.833 57.246 56.400 0.022 0.000 0.801 275 E CB -0.069 29.648 29.700 0.029 0.000 0.750 275 E HN 0.269 nan 8.360 nan 0.000 0.452 276 L N 0.783 122.063 121.223 0.095 0.000 2.081 276 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 276 L C 2.473 179.389 176.870 0.076 0.000 1.080 276 L CA 0.820 55.728 54.840 0.113 0.000 0.754 276 L CB -0.439 41.685 42.059 0.109 0.000 0.893 276 L HN 0.073 nan 8.230 nan 0.000 0.433 277 V N -0.266 119.679 119.914 0.051 0.000 2.295 277 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 277 V C 2.446 178.577 176.094 0.061 0.000 1.049 277 V CA 1.851 64.177 62.300 0.044 0.000 1.024 277 V CB -0.366 31.471 31.823 0.023 0.000 0.648 277 V HN 0.491 nan 8.190 nan 0.000 0.447 278 V N -1.812 118.135 119.914 0.055 0.000 2.667 278 V HA -0.097 4.023 4.120 -0.000 0.000 0.252 278 V C 2.082 178.248 176.094 0.119 0.000 1.065 278 V CA 1.572 63.915 62.300 0.071 0.000 1.083 278 V CB -0.710 31.134 31.823 0.035 0.000 0.692 278 V HN 0.449 nan 8.190 nan 0.000 0.468 279 I N 0.112 120.745 120.570 0.104 0.000 2.315 279 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 279 I C 2.481 178.752 176.117 0.257 0.000 1.117 279 I CA 1.885 63.289 61.300 0.172 0.000 1.404 279 I CB -0.180 37.889 38.000 0.114 0.000 1.071 279 I HN 0.263 nan 8.210 nan 0.000 0.419 280 I N 0.392 121.057 120.570 0.159 0.000 2.394 280 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 280 I C 2.519 178.697 176.117 0.101 0.000 1.136 280 I CA 1.400 62.774 61.300 0.123 0.000 1.425 280 I CB -0.650 37.408 38.000 0.097 0.000 1.079 280 I HN 0.245 nan 8.210 nan 0.000 0.425 281 G N -0.175 108.696 108.800 0.119 0.000 2.430 281 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 281 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 281 G C 1.385 176.361 174.900 0.126 0.000 1.146 281 G CA 0.026 45.181 45.100 0.092 0.000 0.793 281 G HN 0.508 nan 8.290 nan 0.000 0.537 282 W N 1.919 123.220 121.300 0.003 0.000 2.381 282 W HA 0.135 4.795 4.660 -0.000 0.000 0.301 282 W C 2.501 178.986 176.519 -0.055 0.000 1.205 282 W CA 1.804 59.165 57.345 0.026 0.000 1.285 282 W CB -0.160 29.278 29.460 -0.037 0.000 1.133 282 W HN 0.198 nan 8.180 nan 0.000 0.521 283 A N 0.914 123.550 122.820 -0.308 0.000 1.978 283 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 283 A C 1.903 179.132 177.584 -0.591 0.000 1.170 283 A CA 1.968 53.501 52.037 -0.840 0.000 0.636 283 A CB -0.736 17.715 19.000 -0.916 0.000 0.810 283 A HN 0.446 nan 8.150 nan 0.000 0.448 284 K N -0.914 119.320 120.400 -0.278 0.000 2.281 284 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 284 K C 1.423 177.860 176.600 -0.272 0.000 1.046 284 K CA 1.233 57.417 56.287 -0.172 0.000 0.938 284 K CB -0.250 32.117 32.500 -0.223 0.000 0.737 284 K HN 0.612 nan 8.250 nan 0.000 0.458 285 H N 0.099 119.042 119.070 -0.212 0.000 2.548 285 H HA 0.130 4.686 4.556 -0.000 0.000 0.268 285 H C 0.491 175.744 175.328 -0.125 0.000 0.975 285 H CA 0.308 56.268 56.048 -0.147 0.000 1.195 285 H CB 0.078 29.679 29.762 -0.268 0.000 1.397 285 H HN 0.082 nan 8.280 nan 0.000 0.572 286 I N 3.626 124.066 120.570 -0.217 0.000 2.436 286 I HA 0.061 4.231 4.170 -0.000 0.000 0.289 286 I C -1.999 174.119 176.117 0.001 0.000 1.083 286 I CA -1.759 59.435 61.300 -0.176 0.000 1.372 286 I CB 0.784 38.555 38.000 -0.381 0.000 1.408 286 I HN -0.220 nan 8.210 nan 0.000 0.516 287 P HA -0.039 nan 4.420 nan 0.000 0.256 287 P C 0.880 178.200 177.300 0.033 0.000 1.173 287 P CA 0.899 64.007 63.100 0.014 0.000 0.768 287 P CB 0.410 32.100 31.700 -0.016 0.000 0.758 288 G N 2.906 111.724 108.800 0.030 0.000 2.253 288 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.251 288 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.251 288 G C 0.875 175.794 174.900 0.031 0.000 0.998 288 G CA 0.216 45.328 45.100 0.021 0.000 0.621 288 G HN 0.489 nan 8.290 nan 0.000 0.524 289 F N 3.043 122.953 119.950 -0.066 0.000 2.095 289 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 289 F C 2.846 178.609 175.800 -0.062 0.000 1.104 289 F CA 2.828 60.785 58.000 -0.071 0.000 1.232 289 F CB -0.299 38.634 39.000 -0.112 0.000 0.987 289 F HN 0.441 nan 8.300 nan 0.000 0.475 290 S N -1.174 114.552 115.700 0.043 0.000 2.447 290 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 290 S C 1.936 176.473 174.600 -0.105 0.000 1.006 290 S CA 1.253 59.429 58.200 -0.040 0.000 0.957 290 S CB -1.491 61.716 63.200 0.011 0.000 0.773 290 S HN 0.596 nan 8.310 nan 0.000 0.507 291 T N 0.291 114.789 114.554 -0.094 0.000 3.023 291 T HA 0.248 4.598 4.350 -0.000 0.000 0.266 291 T C 0.857 175.485 174.700 -0.120 0.000 1.093 291 T CA -0.040 62.009 62.100 -0.086 0.000 1.129 291 T CB -0.745 68.089 68.868 -0.056 0.000 0.899 291 T HN 0.353 nan 8.240 nan 0.000 0.491 292 L N 2.950 124.057 121.223 -0.193 0.000 2.479 292 L HA 0.233 4.573 4.340 -0.000 0.000 0.270 292 L C 1.092 177.847 176.870 -0.192 0.000 1.236 292 L CA -0.635 54.079 54.840 -0.210 0.000 0.823 292 L CB 0.180 42.039 42.059 -0.333 0.000 1.098 292 L HN 0.361 nan 8.230 nan 0.000 0.500 293 S N 0.757 116.370 115.700 -0.144 0.000 2.579 293 S HA 0.129 4.599 4.470 -0.000 0.000 0.275 293 S C 1.043 175.566 174.600 -0.128 0.000 1.345 293 S CA -0.782 57.353 58.200 -0.109 0.000 1.031 293 S CB 0.840 63.995 63.200 -0.074 0.000 0.892 293 S HN 0.430 nan 8.310 nan 0.000 0.529 294 L N 2.277 123.445 121.223 -0.092 0.000 2.043 294 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 294 L C 2.938 179.769 176.870 -0.065 0.000 1.075 294 L CA 2.365 57.160 54.840 -0.076 0.000 0.752 294 L CB -1.772 40.261 42.059 -0.044 0.000 0.891 294 L HN 0.954 nan 8.230 nan 0.000 0.432 295 A N -0.451 122.336 122.820 -0.054 0.000 1.865 295 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 295 A C 2.104 179.668 177.584 -0.035 0.000 1.191 295 A CA 2.115 54.130 52.037 -0.037 0.000 0.623 295 A CB -0.802 18.181 19.000 -0.030 0.000 0.826 295 A HN 0.408 nan 8.150 nan 0.000 0.444 296 D N -0.596 119.767 120.400 -0.061 0.000 2.117 296 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 296 D C 2.245 178.488 176.300 -0.095 0.000 0.987 296 D CA 1.420 55.382 54.000 -0.064 0.000 0.829 296 D CB -0.435 40.310 40.800 -0.092 0.000 0.961 296 D HN 0.626 nan 8.370 nan 0.000 0.460 297 Q N -0.591 119.084 119.800 -0.209 0.000 2.061 297 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 297 Q C 2.085 178.133 176.000 0.081 0.000 0.984 297 Q CA 0.980 56.616 55.803 -0.278 0.000 0.846 297 Q CB -0.069 28.441 28.738 -0.380 0.000 0.902 297 Q HN 0.228 nan 8.270 nan 0.000 0.421 298 M N -0.045 119.582 119.600 0.045 0.000 2.229 298 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 298 M C 2.132 178.486 176.300 0.091 0.000 1.063 298 M CA 1.299 56.645 55.300 0.076 0.000 1.114 298 M CB -0.586 32.030 32.600 0.027 0.000 1.387 298 M HN 0.092 nan 8.290 nan 0.000 0.420 299 S N 0.775 116.523 115.700 0.079 0.000 2.368 299 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 299 S C 1.980 176.667 174.600 0.145 0.000 1.030 299 S CA 0.921 59.188 58.200 0.113 0.000 0.999 299 S CB -0.221 63.045 63.200 0.110 0.000 0.844 299 S HN 0.430 nan 8.310 nan 0.000 0.459 300 L N 0.891 122.208 121.223 0.158 0.000 2.056 300 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 300 L C 2.269 179.279 176.870 0.234 0.000 1.078 300 L CA 1.122 56.085 54.840 0.204 0.000 0.749 300 L CB -0.681 41.549 42.059 0.285 0.000 0.901 300 L HN 0.296 nan 8.230 nan 0.000 0.433 301 L N -0.612 120.766 121.223 0.260 0.000 2.083 301 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 301 L C 2.645 179.673 176.870 0.264 0.000 1.083 301 L CA 1.236 56.227 54.840 0.251 0.000 0.752 301 L CB -0.394 41.801 42.059 0.226 0.000 0.899 301 L HN 0.341 nan 8.230 nan 0.000 0.433 302 Q N -1.092 118.827 119.800 0.198 0.000 2.291 302 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 302 Q C 2.212 178.421 176.000 0.349 0.000 0.970 302 Q CA 1.238 57.156 55.803 0.191 0.000 0.876 302 Q CB 0.136 28.927 28.738 0.088 0.000 0.935 302 Q HN 0.394 nan 8.270 nan 0.000 0.455 303 S N -0.372 115.491 115.700 0.271 0.000 2.456 303 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 303 S C 1.565 176.271 174.600 0.176 0.000 1.035 303 S CA 0.559 58.886 58.200 0.211 0.000 0.940 303 S CB 0.429 63.712 63.200 0.139 0.000 0.799 303 S HN 0.392 nan 8.310 nan 0.000 0.508 304 A N 1.261 124.202 122.820 0.202 0.000 2.343 304 A HA 0.159 4.479 4.320 -0.000 0.000 0.223 304 A C 1.681 179.334 177.584 0.115 0.000 1.214 304 A CA -0.204 51.906 52.037 0.122 0.000 0.900 304 A CB -0.577 18.500 19.000 0.128 0.000 0.942 304 A HN 0.748 nan 8.150 nan 0.000 0.507 305 W N -0.420 120.914 121.300 0.057 0.000 2.304 305 W HA -0.318 4.342 4.660 -0.000 0.000 0.315 305 W C 1.418 177.963 176.519 0.044 0.000 1.233 305 W CA 1.946 59.321 57.345 0.049 0.000 1.261 305 W CB -1.229 28.256 29.460 0.041 0.000 1.150 305 W HN 0.352 nan 8.180 nan 0.000 0.494 306 M N 1.884 120.926 119.600 -0.931 0.000 2.175 306 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 306 M C 2.134 178.245 176.300 -0.316 0.000 1.063 306 M CA 1.984 56.790 55.300 -0.824 0.000 1.119 306 M CB -0.748 31.212 32.600 -1.066 0.000 1.377 306 M HN 0.080 nan 8.290 nan 0.000 0.415 307 E N -0.294 119.780 120.200 -0.210 0.000 2.110 307 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 307 E C 2.046 178.618 176.600 -0.046 0.000 0.988 307 E CA 1.615 57.964 56.400 -0.085 0.000 0.804 307 E CB -0.319 29.359 29.700 -0.038 0.000 0.745 307 E HN 0.559 nan 8.360 nan 0.000 0.458 308 I N 0.955 121.499 120.570 -0.042 0.000 2.252 308 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 308 I C 2.363 178.447 176.117 -0.056 0.000 1.102 308 I CA 0.858 62.126 61.300 -0.053 0.000 1.385 308 I CB -0.151 37.829 38.000 -0.033 0.000 1.064 308 I HN 0.108 nan 8.210 nan 0.000 0.414 309 L N 0.362 121.563 121.223 -0.036 0.000 2.046 309 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 309 L C 2.524 179.376 176.870 -0.030 0.000 1.077 309 L CA 1.526 56.357 54.840 -0.015 0.000 0.747 309 L CB -0.409 41.660 42.059 0.016 0.000 0.896 309 L HN 0.225 nan 8.230 nan 0.000 0.432 310 I N -0.443 120.101 120.570 -0.043 0.000 2.252 310 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 310 I C 2.482 178.593 176.117 -0.009 0.000 1.102 310 I CA 1.193 62.471 61.300 -0.037 0.000 1.385 310 I CB -0.177 37.807 38.000 -0.027 0.000 1.064 310 I HN 0.242 nan 8.210 nan 0.000 0.414 311 L N 0.494 121.742 121.223 0.041 0.000 2.079 311 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 311 L C 2.627 179.581 176.870 0.140 0.000 1.081 311 L CA 1.621 56.537 54.840 0.128 0.000 0.752 311 L CB -0.995 41.170 42.059 0.178 0.000 0.896 311 L HN 0.335 nan 8.230 nan 0.000 0.433 312 G N -0.612 108.253 108.800 0.109 0.000 2.433 312 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 312 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 312 G C 1.564 176.396 174.900 -0.113 0.000 1.186 312 G CA 0.941 46.065 45.100 0.041 0.000 0.779 312 G HN 0.205 nan 8.290 nan 0.000 0.543 313 V N 0.634 120.455 119.914 -0.156 0.000 2.287 313 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 313 V C 3.072 179.015 176.094 -0.252 0.000 1.053 313 V CA 1.646 63.773 62.300 -0.289 0.000 1.027 313 V CB -0.617 30.916 31.823 -0.484 0.000 0.646 313 V HN 0.248 nan 8.190 nan 0.000 0.447 314 V N -0.948 118.868 119.914 -0.162 0.000 2.287 314 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 314 V C 2.189 178.181 176.094 -0.171 0.000 1.053 314 V CA 2.673 64.911 62.300 -0.103 0.000 1.027 314 V CB -0.825 31.021 31.823 0.037 0.000 0.646 314 V HN 0.652 nan 8.190 nan 0.000 0.447 315 Y N 1.068 121.124 120.300 -0.407 0.000 2.242 315 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 315 Y C 2.656 178.320 175.900 -0.393 0.000 1.137 315 Y CA 1.570 59.321 58.100 -0.582 0.000 1.181 315 Y CB -0.091 37.555 38.460 -1.357 0.000 0.989 315 Y HN 0.086 nan 8.280 nan 0.000 0.527 316 R N -0.702 119.594 120.500 -0.341 0.000 2.285 316 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 316 R C 1.627 177.763 176.300 -0.273 0.000 1.068 316 R CA 1.117 57.046 56.100 -0.285 0.000 1.004 316 R CB -0.124 30.047 30.300 -0.215 0.000 0.873 316 R HN 0.219 nan 8.270 nan 0.000 0.467 317 S N 0.308 115.850 115.700 -0.263 0.000 2.524 317 S HA 0.160 4.630 4.470 -0.000 0.000 0.215 317 S C 1.660 176.261 174.600 0.002 0.000 0.986 317 S CA -0.235 57.866 58.200 -0.164 0.000 0.911 317 S CB 0.292 63.373 63.200 -0.199 0.000 0.805 317 S HN 0.165 nan 8.310 nan 0.000 0.501 318 L N 2.064 123.207 121.223 -0.134 0.000 2.051 318 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 318 L C 2.291 179.135 176.870 -0.042 0.000 1.076 318 L CA 1.545 56.315 54.840 -0.117 0.000 0.758 318 L CB -0.710 41.186 42.059 -0.272 0.000 0.890 318 L HN 0.416 nan 8.230 nan 0.000 0.433 319 S N -1.761 113.930 115.700 -0.015 0.000 2.710 319 S HA 0.183 4.653 4.470 -0.000 0.000 0.224 319 S C 0.183 174.656 174.600 -0.211 0.000 0.948 319 S CA -0.521 57.612 58.200 -0.111 0.000 0.949 319 S CB -0.422 62.660 63.200 -0.196 0.000 0.778 319 S HN 0.124 nan 8.310 nan 0.000 0.498 320 F N 1.090 120.981 119.950 -0.098 0.000 2.575 320 F HA 0.573 5.100 4.527 -0.000 0.000 0.330 320 F C 0.563 176.328 175.800 -0.059 0.000 1.056 320 F CA -1.107 56.849 58.000 -0.073 0.000 0.964 320 F CB 1.382 40.337 39.000 -0.075 0.000 1.258 320 F HN 0.000 nan 8.300 nan 0.000 0.484 321 E N 0.902 121.188 120.200 0.143 0.000 2.155 321 E HA 0.185 4.535 4.350 -0.000 0.000 0.264 321 E C -1.167 175.474 176.600 0.068 0.000 0.886 321 E CA -0.355 56.086 56.400 0.069 0.000 0.752 321 E CB 1.020 30.734 29.700 0.024 0.000 1.133 321 E HN 0.569 nan 8.360 nan 0.000 0.414 322 D N 2.180 122.607 120.400 0.044 0.000 2.983 322 D HA -0.197 4.443 4.640 -0.000 0.000 0.225 322 D C -0.618 175.698 176.300 0.027 0.000 1.174 322 D CA 1.357 55.374 54.000 0.028 0.000 0.831 322 D CB -0.688 40.125 40.800 0.021 0.000 1.104 322 D HN 0.531 nan 8.370 nan 0.000 0.421 323 E N -0.564 119.657 120.200 0.035 0.000 2.288 323 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 323 E C -0.165 176.379 176.600 -0.092 0.000 0.885 323 E CA -0.803 55.593 56.400 -0.007 0.000 0.767 323 E CB 2.031 31.749 29.700 0.029 0.000 1.220 323 E HN -0.004 nan 8.360 nan 0.000 0.427 324 L N 2.366 123.524 121.223 -0.108 0.000 2.305 324 L HA 0.366 4.706 4.340 -0.000 0.000 0.284 324 L C -0.495 176.233 176.870 -0.235 0.000 1.013 324 L CA -0.966 53.761 54.840 -0.189 0.000 0.819 324 L CB 1.591 43.569 42.059 -0.134 0.000 1.227 324 L HN 0.303 nan 8.230 nan 0.000 0.417 325 V N 4.392 124.069 119.914 -0.395 0.000 2.222 325 V HA 0.009 4.129 4.120 -0.000 0.000 0.253 325 V C 0.641 176.608 176.094 -0.211 0.000 1.210 325 V CA -0.011 62.071 62.300 -0.363 0.000 1.079 325 V CB -0.445 31.040 31.823 -0.563 0.000 1.265 325 V HN 0.648 nan 8.190 nan 0.000 0.494 326 Y N 2.466 122.729 120.300 -0.062 0.000 2.352 326 Y HA 0.198 4.748 4.550 -0.000 0.000 0.292 326 Y C 1.319 177.208 175.900 -0.019 0.000 1.136 326 Y CA 1.201 59.300 58.100 -0.000 0.000 1.227 326 Y CB 0.326 38.854 38.460 0.114 0.000 0.991 326 Y HN 0.656 nan 8.280 nan 0.000 0.545 327 A N -1.427 121.472 122.820 0.131 0.000 2.586 327 A HA 0.275 4.595 4.320 -0.000 0.000 0.291 327 A C -0.093 177.506 177.584 0.025 0.000 1.062 327 A CA -0.443 51.621 52.037 0.045 0.000 0.666 327 A CB 0.159 19.211 19.000 0.086 0.000 1.281 327 A HN -0.004 nan 8.150 nan 0.000 0.421 328 D N 0.656 121.043 120.400 -0.021 0.000 2.149 328 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 328 D C 0.625 176.984 176.300 0.099 0.000 0.990 328 D CA 2.102 56.114 54.000 0.021 0.000 0.839 328 D CB 0.033 40.843 40.800 0.017 0.000 0.948 328 D HN 0.709 nan 8.370 nan 0.000 0.460 329 D N -1.639 118.868 120.400 0.178 0.000 2.395 329 D HA -0.071 4.569 4.640 -0.000 0.000 0.226 329 D C -0.372 176.072 176.300 0.239 0.000 1.146 329 D CA -0.449 53.672 54.000 0.201 0.000 0.830 329 D CB -0.726 40.227 40.800 0.255 0.000 0.958 329 D HN 0.205 nan 8.370 nan 0.000 0.501 330 Y N 0.575 120.897 120.300 0.036 0.000 2.517 330 Y HA 0.325 4.875 4.550 -0.000 0.000 0.328 330 Y C -1.203 174.717 175.900 0.034 0.000 1.130 330 Y CA -0.717 57.400 58.100 0.029 0.000 1.280 330 Y CB 0.466 38.944 38.460 0.030 0.000 1.101 330 Y HN -0.154 nan 8.280 nan 0.000 0.610 331 I N 4.864 125.342 120.570 -0.153 0.000 2.312 331 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 331 I C -0.357 175.656 176.117 -0.174 0.000 1.008 331 I CA -0.351 60.864 61.300 -0.143 0.000 1.226 331 I CB 1.138 39.040 38.000 -0.164 0.000 1.371 331 I HN 0.380 nan 8.210 nan 0.000 0.468 332 M N 6.118 125.674 119.600 -0.073 0.000 2.157 332 M HA 0.250 4.730 4.480 -0.000 0.000 0.354 332 M C -0.507 175.779 176.300 -0.023 0.000 1.170 332 M CA -0.651 54.611 55.300 -0.063 0.000 1.060 332 M CB 1.053 33.681 32.600 0.046 0.000 1.615 332 M HN 0.513 nan 8.290 nan 0.000 0.460 333 D N 0.932 121.311 120.400 -0.035 0.000 2.549 333 D HA 0.156 4.796 4.640 -0.000 0.000 0.270 333 D C 0.654 176.952 176.300 -0.003 0.000 1.181 333 D CA -0.617 53.377 54.000 -0.011 0.000 1.070 333 D CB 0.500 41.294 40.800 -0.010 0.000 1.154 333 D HN 0.660 nan 8.370 nan 0.000 0.602 334 E N -0.559 119.642 120.200 0.003 0.000 2.049 334 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 334 E C 1.049 177.650 176.600 0.001 0.000 1.007 334 E CA 1.755 58.158 56.400 0.005 0.000 0.809 334 E CB -0.027 29.677 29.700 0.006 0.000 0.749 334 E HN 0.402 nan 8.360 nan 0.000 0.450 335 D N 0.247 120.644 120.400 -0.004 0.000 2.104 335 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 335 D C 2.113 178.408 176.300 -0.009 0.000 0.994 335 D CA 1.287 55.284 54.000 -0.006 0.000 0.830 335 D CB -0.377 40.417 40.800 -0.009 0.000 0.959 335 D HN 0.402 nan 8.370 nan 0.000 0.452 336 Q N 0.523 120.311 119.800 -0.021 0.000 2.096 336 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 336 Q C 2.378 178.372 176.000 -0.010 0.000 0.982 336 Q CA 1.257 57.042 55.803 -0.030 0.000 0.850 336 Q CB -0.134 28.560 28.738 -0.074 0.000 0.901 336 Q HN 0.125 nan 8.270 nan 0.000 0.422 337 S N 1.047 116.747 115.700 0.001 0.000 2.356 337 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 337 S C 1.763 176.369 174.600 0.010 0.000 1.032 337 S CA 1.248 59.456 58.200 0.014 0.000 1.005 337 S CB -0.124 63.092 63.200 0.026 0.000 0.867 337 S HN 0.293 nan 8.310 nan 0.000 0.449 338 K N 1.071 121.476 120.400 0.009 0.000 2.009 338 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 338 K C 2.108 178.715 176.600 0.012 0.000 1.049 338 K CA 1.653 57.946 56.287 0.010 0.000 0.929 338 K CB -0.659 31.846 32.500 0.007 0.000 0.714 338 K HN 0.415 nan 8.250 nan 0.000 0.440 339 L N -1.785 119.444 121.223 0.009 0.000 2.362 339 L HA 0.086 4.426 4.340 -0.000 0.000 0.219 339 L C 1.986 178.867 176.870 0.018 0.000 1.134 339 L CA 1.432 56.279 54.840 0.011 0.000 0.807 339 L CB -0.362 41.702 42.059 0.008 0.000 0.927 339 L HN -0.060 nan 8.230 nan 0.000 0.447 340 A N 0.089 122.920 122.820 0.018 0.000 2.238 340 A HA 0.492 4.812 4.320 -0.000 0.000 0.210 340 A C 1.792 179.391 177.584 0.025 0.000 1.179 340 A CA 0.381 52.432 52.037 0.025 0.000 0.827 340 A CB -0.673 18.341 19.000 0.022 0.000 0.856 340 A HN 0.760 nan 8.150 nan 0.000 0.488 341 G N -0.747 108.069 108.800 0.028 0.000 2.198 341 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 341 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 341 G C 0.330 175.253 174.900 0.039 0.000 1.042 341 G CA 0.518 45.650 45.100 0.053 0.000 0.791 341 G HN 0.590 nan 8.290 nan 0.000 0.502 342 L N -0.817 120.395 121.223 -0.019 0.000 3.122 342 L HA 0.320 4.660 4.340 -0.000 0.000 0.274 342 L C 2.250 179.110 176.870 -0.017 0.000 1.222 342 L CA -0.354 54.438 54.840 -0.079 0.000 1.028 342 L CB 0.211 42.219 42.059 -0.085 0.000 1.386 342 L HN 0.244 nan 8.230 nan 0.000 0.578 343 L N 0.666 121.893 121.223 0.007 0.000 1.990 343 L HA -0.235 4.104 4.340 -0.000 0.000 0.213 343 L C 1.945 178.825 176.870 0.016 0.000 1.072 343 L CA 2.147 56.996 54.840 0.015 0.000 0.755 343 L CB -0.319 41.750 42.059 0.016 0.000 0.889 343 L HN 0.253 nan 8.230 nan 0.000 0.432 344 D N -0.805 119.607 120.400 0.019 0.000 2.144 344 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 344 D C 2.290 178.600 176.300 0.018 0.000 0.978 344 D CA 1.120 55.133 54.000 0.021 0.000 0.833 344 D CB -0.173 40.646 40.800 0.031 0.000 0.961 344 D HN 0.363 nan 8.370 nan 0.000 0.470 345 L N 0.914 122.140 121.223 0.004 0.000 2.044 345 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 345 L C 1.573 178.463 176.870 0.033 0.000 1.075 345 L CA 1.394 56.237 54.840 0.005 0.000 0.747 345 L CB -0.242 41.782 42.059 -0.059 0.000 0.903 345 L HN -0.080 nan 8.230 nan 0.000 0.435 346 N N 0.664 119.390 118.700 0.044 0.000 2.244 346 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 346 N C 1.538 177.067 175.510 0.032 0.000 1.016 346 N CA 1.333 54.422 53.050 0.066 0.000 0.866 346 N CB -0.507 38.036 38.487 0.094 0.000 0.980 346 N HN 0.459 nan 8.380 nan 0.000 0.430 347 N N 0.240 118.953 118.700 0.022 0.000 2.223 347 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 347 N C 1.584 177.097 175.510 0.005 0.000 1.016 347 N CA 0.862 53.919 53.050 0.012 0.000 0.863 347 N CB 0.026 38.519 38.487 0.010 0.000 0.983 347 N HN 0.218 nan 8.380 nan 0.000 0.429 348 A N 1.051 123.876 122.820 0.009 0.000 1.898 348 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 348 A C 2.042 179.625 177.584 -0.002 0.000 1.181 348 A CA 0.859 52.898 52.037 0.002 0.000 0.620 348 A CB -0.463 18.542 19.000 0.009 0.000 0.819 348 A HN 0.192 nan 8.150 nan 0.000 0.442 349 I N -0.411 120.162 120.570 0.005 0.000 2.315 349 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 349 I C 2.193 178.303 176.117 -0.013 0.000 1.117 349 I CA 0.903 62.200 61.300 -0.006 0.000 1.404 349 I CB -0.284 37.704 38.000 -0.020 0.000 1.071 349 I HN 0.266 nan 8.210 nan 0.000 0.419 350 L N 0.163 121.379 121.223 -0.011 0.000 2.201 350 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 350 L C 2.628 179.490 176.870 -0.014 0.000 1.105 350 L CA 1.089 55.923 54.840 -0.011 0.000 0.775 350 L CB -0.428 41.628 42.059 -0.005 0.000 0.913 350 L HN 0.352 nan 8.230 nan 0.000 0.440 351 Q N 0.236 120.025 119.800 -0.020 0.000 2.079 351 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 351 Q C 2.376 178.339 176.000 -0.062 0.000 0.974 351 Q CA 1.303 57.084 55.803 -0.036 0.000 0.840 351 Q CB 0.051 28.768 28.738 -0.035 0.000 0.898 351 Q HN 0.497 nan 8.270 nan 0.000 0.430 352 L N -0.379 120.812 121.223 -0.054 0.000 2.017 352 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 352 L C 2.391 179.242 176.870 -0.031 0.000 1.073 352 L CA 0.932 55.719 54.840 -0.089 0.000 0.745 352 L CB -0.415 41.652 42.059 0.013 0.000 0.894 352 L HN 0.136 nan 8.230 nan 0.000 0.432 353 V N 0.029 119.969 119.914 0.044 0.000 2.282 353 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 353 V C 2.552 178.674 176.094 0.046 0.000 1.057 353 V CA 2.129 64.474 62.300 0.076 0.000 1.032 353 V CB -0.612 31.223 31.823 0.019 0.000 0.645 353 V HN 0.460 nan 8.190 nan 0.000 0.447 354 K N 0.280 120.679 120.400 -0.001 0.000 2.009 354 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 354 K C 2.368 178.952 176.600 -0.027 0.000 1.049 354 K CA 2.154 58.433 56.287 -0.012 0.000 0.929 354 K CB -0.258 32.227 32.500 -0.024 0.000 0.714 354 K HN 0.360 nan 8.250 nan 0.000 0.440 355 K N -0.480 119.866 120.400 -0.090 0.000 2.032 355 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 355 K C 2.118 178.660 176.600 -0.096 0.000 1.048 355 K CA 1.758 57.960 56.287 -0.142 0.000 0.927 355 K CB -0.196 32.143 32.500 -0.268 0.000 0.712 355 K HN 0.186 nan 8.250 nan 0.000 0.441 356 Y N 1.161 121.458 120.300 -0.004 0.000 2.293 356 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 356 Y C 2.152 178.050 175.900 -0.004 0.000 1.137 356 Y CA 1.021 59.123 58.100 0.003 0.000 1.202 356 Y CB -0.115 38.352 38.460 0.012 0.000 0.990 356 Y HN 0.051 nan 8.280 nan 0.000 0.537 357 K N -0.118 120.361 120.400 0.132 0.000 2.002 357 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 357 K C 2.326 178.955 176.600 0.049 0.000 1.048 357 K CA 1.820 58.145 56.287 0.064 0.000 0.930 357 K CB -0.378 32.140 32.500 0.030 0.000 0.714 357 K HN 0.366 nan 8.250 nan 0.000 0.438 358 S N 0.696 116.416 115.700 0.035 0.000 2.419 358 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 358 S C 1.862 176.481 174.600 0.032 0.000 1.016 358 S CA 1.073 59.286 58.200 0.022 0.000 0.974 358 S CB -0.215 62.988 63.200 0.004 0.000 0.786 358 S HN 0.214 nan 8.310 nan 0.000 0.492 359 M N 0.580 120.212 119.600 0.055 0.000 2.556 359 M HA 0.244 4.724 4.480 -0.000 0.000 0.245 359 M C -0.119 176.218 176.300 0.062 0.000 1.128 359 M CA 0.244 55.578 55.300 0.057 0.000 1.069 359 M CB -0.216 32.441 32.600 0.096 0.000 1.469 359 M HN 0.138 nan 8.290 nan 0.000 0.494 360 K N 1.264 121.709 120.400 0.075 0.000 3.244 360 K HA -0.159 4.161 4.320 -0.000 0.000 0.270 360 K C -0.528 176.128 176.600 0.093 0.000 1.016 360 K CA -0.124 56.207 56.287 0.073 0.000 0.754 360 K CB -2.139 30.403 32.500 0.069 0.000 1.326 360 K HN 0.221 nan 8.250 nan 0.000 0.465 361 L N 1.879 123.170 121.223 0.114 0.000 2.601 361 L HA -0.057 4.283 4.340 -0.000 0.000 0.277 361 L C 0.504 177.462 176.870 0.146 0.000 1.219 361 L CA 1.136 56.041 54.840 0.108 0.000 0.915 361 L CB 0.320 42.398 42.059 0.033 0.000 1.160 361 L HN 0.170 nan 8.230 nan 0.000 0.494 362 E N 3.765 124.056 120.200 0.151 0.000 2.250 362 E HA 0.173 4.523 4.350 -0.000 0.000 0.265 362 E C 0.304 176.986 176.600 0.138 0.000 1.033 362 E CA -0.682 55.829 56.400 0.184 0.000 0.888 362 E CB 1.177 30.997 29.700 0.200 0.000 1.151 362 E HN 0.545 nan 8.360 nan 0.000 0.412 363 K N 0.921 121.395 120.400 0.122 0.000 2.147 363 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 363 K C 1.252 177.782 176.600 -0.116 0.000 1.049 363 K CA 1.450 57.689 56.287 -0.081 0.000 0.936 363 K CB 0.174 32.671 32.500 -0.004 0.000 0.722 363 K HN 0.365 nan 8.250 nan 0.000 0.446 364 E N 0.704 120.808 120.200 -0.160 0.000 2.077 364 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 364 E C 1.633 177.950 176.600 -0.471 0.000 0.989 364 E CA 1.572 57.726 56.400 -0.410 0.000 0.800 364 E CB 0.078 29.302 29.700 -0.793 0.000 0.746 364 E HN 0.403 nan 8.360 nan 0.000 0.452 365 E N -0.386 119.618 120.200 -0.327 0.000 2.107 365 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 365 E C 1.795 178.307 176.600 -0.146 0.000 0.982 365 E CA 0.627 56.898 56.400 -0.214 0.000 0.809 365 E CB -0.203 29.462 29.700 -0.058 0.000 0.756 365 E HN 0.234 nan 8.360 nan 0.000 0.459 366 F N 2.354 122.123 119.950 -0.303 0.000 2.069 366 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 366 F C 2.190 177.814 175.800 -0.293 0.000 1.113 366 F CA 1.633 59.414 58.000 -0.366 0.000 1.214 366 F CB -0.707 37.916 39.000 -0.628 0.000 0.978 366 F HN -0.085 nan 8.300 nan 0.000 0.474 367 V N -1.864 117.614 119.914 -0.726 0.000 2.515 367 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 367 V C 2.018 177.918 176.094 -0.324 0.000 1.058 367 V CA 2.333 64.218 62.300 -0.692 0.000 1.064 367 V CB -1.802 29.792 31.823 -0.382 0.000 0.675 367 V HN 0.460 nan 8.190 nan 0.000 0.461 368 T N 0.988 115.391 114.554 -0.252 0.000 2.857 368 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 368 T C 1.854 176.496 174.700 -0.097 0.000 1.048 368 T CA 1.604 63.619 62.100 -0.142 0.000 1.139 368 T CB -0.334 68.444 68.868 -0.150 0.000 0.874 368 T HN 0.313 nan 8.240 nan 0.000 0.455 369 L N 1.174 122.323 121.223 -0.124 0.000 2.083 369 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 369 L C 2.340 179.177 176.870 -0.055 0.000 1.083 369 L CA 1.618 56.422 54.840 -0.060 0.000 0.752 369 L CB -0.739 41.300 42.059 -0.034 0.000 0.899 369 L HN 0.152 nan 8.230 nan 0.000 0.433 370 K N -1.183 119.128 120.400 -0.149 0.000 2.032 370 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 370 K C 2.085 178.763 176.600 0.130 0.000 1.048 370 K CA 1.497 57.727 56.287 -0.096 0.000 0.927 370 K CB -0.224 32.056 32.500 -0.367 0.000 0.712 370 K HN 0.348 nan 8.250 nan 0.000 0.441 371 A N 1.090 124.007 122.820 0.161 0.000 1.877 371 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 371 A C 2.086 179.698 177.584 0.047 0.000 1.186 371 A CA 1.422 53.518 52.037 0.097 0.000 0.620 371 A CB -0.623 18.368 19.000 -0.015 0.000 0.822 371 A HN 0.250 nan 8.150 nan 0.000 0.443 372 I N -0.246 120.343 120.570 0.032 0.000 2.286 372 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 372 I C 2.949 179.090 176.117 0.041 0.000 1.115 372 I CA 1.011 62.331 61.300 0.032 0.000 1.392 372 I CB -0.349 37.663 38.000 0.019 0.000 1.065 372 I HN 0.377 nan 8.210 nan 0.000 0.418 373 A N 0.699 123.546 122.820 0.045 0.000 1.933 373 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 373 A C 2.241 179.867 177.584 0.070 0.000 1.175 373 A CA 1.513 53.580 52.037 0.049 0.000 0.628 373 A CB -0.706 18.320 19.000 0.042 0.000 0.814 373 A HN 0.386 nan 8.150 nan 0.000 0.444 374 L N -0.262 121.017 121.223 0.093 0.000 2.027 374 L HA -0.017 4.322 4.340 -0.000 0.000 0.206 374 L C 2.644 179.589 176.870 0.124 0.000 1.074 374 L CA 2.303 57.212 54.840 0.115 0.000 0.745 374 L CB -0.898 41.216 42.059 0.092 0.000 0.898 374 L HN 0.316 nan 8.230 nan 0.000 0.433 375 A N -0.720 122.162 122.820 0.103 0.000 1.930 375 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 375 A C 1.934 179.565 177.584 0.079 0.000 1.175 375 A CA 1.678 53.779 52.037 0.107 0.000 0.627 375 A CB -0.787 18.265 19.000 0.087 0.000 0.815 375 A HN 0.579 nan 8.150 nan 0.000 0.443 376 N N -0.153 118.583 118.700 0.060 0.000 2.327 376 N HA 0.012 4.752 4.740 -0.000 0.000 0.231 376 N C 1.323 176.857 175.510 0.041 0.000 1.130 376 N CA 0.750 53.824 53.050 0.040 0.000 0.845 376 N CB -0.225 38.275 38.487 0.021 0.000 1.073 376 N HN 0.420 nan 8.380 nan 0.000 0.496 377 S N -0.383 115.353 115.700 0.060 0.000 2.440 377 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 377 S C 0.259 174.886 174.600 0.044 0.000 1.010 377 S CA 0.838 59.076 58.200 0.062 0.000 0.972 377 S CB -0.111 63.147 63.200 0.097 0.000 0.774 377 S HN 0.357 nan 8.310 nan 0.000 0.501 378 D N 0.876 121.296 120.400 0.033 0.000 2.835 378 D HA -0.127 4.513 4.640 -0.000 0.000 0.230 378 D C -0.149 176.151 176.300 0.001 0.000 1.130 378 D CA 1.014 55.022 54.000 0.012 0.000 0.738 378 D CB -1.867 38.936 40.800 0.005 0.000 1.090 378 D HN 0.560 nan 8.370 nan 0.000 0.433 379 S N -0.418 115.293 115.700 0.017 0.000 2.560 379 S HA 0.192 4.662 4.470 -0.000 0.000 0.284 379 S C 1.245 175.791 174.600 -0.090 0.000 1.327 379 S CA -0.132 58.070 58.200 0.003 0.000 1.055 379 S CB 0.860 64.100 63.200 0.067 0.000 0.868 379 S HN 0.360 nan 8.310 nan 0.000 0.506 380 M N 3.786 123.230 119.600 -0.259 0.000 2.563 380 M HA 0.176 4.656 4.480 -0.000 0.000 0.231 380 M C -0.395 175.566 176.300 -0.565 0.000 1.136 380 M CA 0.633 55.680 55.300 -0.422 0.000 1.026 380 M CB -0.191 32.108 32.600 -0.502 0.000 1.597 380 M HN 0.847 nan 8.290 nan 0.000 0.495 381 H N -0.653 118.423 119.070 0.011 0.000 2.562 381 H HA 0.375 4.931 4.556 -0.000 0.000 0.249 381 H C -0.791 174.538 175.328 0.002 0.000 1.195 381 H CA -0.451 55.600 56.048 0.006 0.000 0.938 381 H CB 0.055 29.820 29.762 0.005 0.000 1.891 381 H HN 0.205 nan 8.280 nan 0.000 0.595 382 I N 1.488 122.091 120.570 0.055 0.000 2.441 382 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 382 I C 0.920 177.051 176.117 0.022 0.000 1.049 382 I CA 0.218 61.539 61.300 0.035 0.000 1.381 382 I CB 1.523 39.532 38.000 0.015 0.000 1.409 382 I HN 0.465 nan 8.210 nan 0.000 0.523 383 E N 3.027 123.235 120.200 0.012 0.000 2.042 383 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 383 E C 0.200 176.796 176.600 -0.006 0.000 0.974 383 E CA 0.725 57.127 56.400 0.003 0.000 0.806 383 E CB 0.191 29.887 29.700 -0.006 0.000 0.769 383 E HN 0.502 nan 8.360 nan 0.000 0.451 384 D N 0.910 121.301 120.400 -0.014 0.000 2.505 384 D HA 0.083 4.723 4.640 -0.000 0.000 0.242 384 D C 0.845 177.138 176.300 -0.012 0.000 1.136 384 D CA -0.178 53.812 54.000 -0.017 0.000 0.954 384 D CB 1.079 41.862 40.800 -0.027 0.000 1.002 384 D HN -0.169 nan 8.370 nan 0.000 0.512 385 V N 2.977 122.887 119.914 -0.006 0.000 2.332 385 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 385 V C 2.273 178.367 176.094 0.000 0.000 1.055 385 V CA 1.447 63.746 62.300 -0.001 0.000 1.038 385 V CB -0.218 31.605 31.823 -0.001 0.000 0.651 385 V HN 0.466 nan 8.190 nan 0.000 0.450 386 E N 0.470 120.669 120.200 -0.002 0.000 2.110 386 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 386 E C 2.363 178.962 176.600 -0.001 0.000 0.988 386 E CA 1.580 57.980 56.400 -0.000 0.000 0.804 386 E CB -0.564 29.134 29.700 -0.003 0.000 0.745 386 E HN 0.608 nan 8.360 nan 0.000 0.458 387 A N 0.974 123.789 122.820 -0.009 0.000 1.930 387 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 387 A C 2.603 180.184 177.584 -0.006 0.000 1.175 387 A CA 1.221 53.250 52.037 -0.014 0.000 0.627 387 A CB -0.506 18.476 19.000 -0.030 0.000 0.815 387 A HN 0.135 nan 8.150 nan 0.000 0.443 388 V N -0.062 119.851 119.914 -0.002 0.000 2.427 388 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 388 V C 2.708 178.818 176.094 0.027 0.000 1.051 388 V CA 2.215 64.524 62.300 0.014 0.000 1.048 388 V CB -0.636 31.196 31.823 0.016 0.000 0.666 388 V HN 0.725 nan 8.190 nan 0.000 0.456 389 Q N 0.425 120.238 119.800 0.021 0.000 2.167 389 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 389 Q C 2.178 178.198 176.000 0.033 0.000 0.970 389 Q CA 1.627 57.447 55.803 0.028 0.000 0.855 389 Q CB -0.300 28.451 28.738 0.022 0.000 0.911 389 Q HN 0.317 nan 8.270 nan 0.000 0.438 390 K N 0.003 120.417 120.400 0.023 0.000 2.057 390 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 390 K C 1.925 178.543 176.600 0.030 0.000 1.050 390 K CA 1.004 57.304 56.287 0.021 0.000 0.935 390 K CB -0.629 31.876 32.500 0.009 0.000 0.715 390 K HN 0.358 nan 8.250 nan 0.000 0.439 391 L N 1.956 123.199 121.223 0.034 0.000 2.017 391 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 391 L C 2.180 179.085 176.870 0.059 0.000 1.073 391 L CA 1.753 56.623 54.840 0.049 0.000 0.745 391 L CB -0.535 41.564 42.059 0.067 0.000 0.894 391 L HN 0.216 nan 8.230 nan 0.000 0.432 392 Q N -0.904 118.933 119.800 0.062 0.000 2.096 392 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 392 Q C 1.940 178.001 176.000 0.103 0.000 0.982 392 Q CA 1.789 57.636 55.803 0.073 0.000 0.850 392 Q CB -0.334 28.441 28.738 0.062 0.000 0.901 392 Q HN 0.592 nan 8.270 nan 0.000 0.422 393 D N 0.130 120.583 120.400 0.089 0.000 2.097 393 D HA -0.132 4.507 4.640 -0.000 0.000 0.195 393 D C 1.837 178.175 176.300 0.062 0.000 0.989 393 D CA 0.843 54.896 54.000 0.090 0.000 0.827 393 D CB -0.035 40.795 40.800 0.050 0.000 0.966 393 D HN -0.000 nan 8.370 nan 0.000 0.456 394 V N 0.484 120.424 119.914 0.045 0.000 2.332 394 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 394 V C 2.645 178.765 176.094 0.042 0.000 1.055 394 V CA 1.452 63.770 62.300 0.030 0.000 1.038 394 V CB -0.440 31.396 31.823 0.023 0.000 0.651 394 V HN 0.309 nan 8.190 nan 0.000 0.450 395 L N -1.000 120.261 121.223 0.063 0.000 2.109 395 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 395 L C 2.497 179.439 176.870 0.120 0.000 1.086 395 L CA 1.843 56.724 54.840 0.067 0.000 0.760 395 L CB -0.849 41.242 42.059 0.053 0.000 0.910 395 L HN 0.486 nan 8.230 nan 0.000 0.437 396 H N 0.313 119.395 119.070 0.020 0.000 2.353 396 H HA -0.237 4.319 4.556 -0.000 0.000 0.300 396 H C 2.262 177.608 175.328 0.031 0.000 1.090 396 H CA 1.735 57.798 56.048 0.025 0.000 1.327 396 H CB 0.348 30.125 29.762 0.025 0.000 1.383 396 H HN 0.384 nan 8.280 nan 0.000 0.508 397 E N 0.423 120.600 120.200 -0.039 0.000 2.077 397 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 397 E C 2.346 178.950 176.600 0.007 0.000 0.989 397 E CA 0.974 57.317 56.400 -0.096 0.000 0.800 397 E CB -0.169 29.491 29.700 -0.067 0.000 0.746 397 E HN 0.562 nan 8.360 nan 0.000 0.452 398 A N 1.191 124.038 122.820 0.045 0.000 1.865 398 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 398 A C 2.197 179.841 177.584 0.101 0.000 1.191 398 A CA 1.607 53.684 52.037 0.066 0.000 0.623 398 A CB -0.882 18.146 19.000 0.047 0.000 0.826 398 A HN 0.414 nan 8.150 nan 0.000 0.444 399 L N -0.611 120.676 121.223 0.107 0.000 2.042 399 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 399 L C 2.522 179.504 176.870 0.187 0.000 1.076 399 L CA 2.752 57.677 54.840 0.141 0.000 0.749 399 L CB -0.700 41.441 42.059 0.138 0.000 0.893 399 L HN 0.515 nan 8.230 nan 0.000 0.432 400 Q N -0.358 119.531 119.800 0.149 0.000 2.020 400 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 400 Q C 2.017 178.068 176.000 0.085 0.000 0.982 400 Q CA 2.277 58.140 55.803 0.101 0.000 0.838 400 Q CB -0.482 28.249 28.738 -0.011 0.000 0.899 400 Q HN 0.635 nan 8.270 nan 0.000 0.423 401 D N -1.396 119.050 120.400 0.076 0.000 2.117 401 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 401 D C 1.679 178.040 176.300 0.102 0.000 0.987 401 D CA 1.179 55.223 54.000 0.073 0.000 0.829 401 D CB -0.339 40.505 40.800 0.073 0.000 0.961 401 D HN 0.431 nan 8.370 nan 0.000 0.460 402 Y N 1.342 121.654 120.300 0.021 0.000 2.114 402 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 402 Y C 2.084 178.006 175.900 0.037 0.000 1.143 402 Y CA 1.921 60.018 58.100 -0.004 0.000 1.135 402 Y CB -0.182 38.238 38.460 -0.067 0.000 0.980 402 Y HN -0.075 nan 8.280 nan 0.000 0.499 403 E N 0.291 120.548 120.200 0.096 0.000 2.153 403 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 403 E C 2.364 178.972 176.600 0.012 0.000 0.988 403 E CA 1.075 57.513 56.400 0.063 0.000 0.811 403 E CB -0.698 29.087 29.700 0.142 0.000 0.746 403 E HN 0.594 nan 8.360 nan 0.000 0.466 404 A N 0.858 123.685 122.820 0.012 0.000 1.930 404 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 404 A C 2.405 179.970 177.584 -0.031 0.000 1.175 404 A CA 1.757 53.797 52.037 0.004 0.000 0.627 404 A CB -0.684 18.325 19.000 0.014 0.000 0.815 404 A HN 0.328 nan 8.150 nan 0.000 0.443 405 G N -1.841 106.917 108.800 -0.070 0.000 2.459 405 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.213 405 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.213 405 G C 1.543 176.347 174.900 -0.160 0.000 1.155 405 G CA 0.530 45.579 45.100 -0.085 0.000 0.811 405 G HN 0.399 nan 8.290 nan 0.000 0.534 406 Q N 0.076 119.686 119.800 -0.317 0.000 2.250 406 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 406 Q C 0.238 175.924 176.000 -0.524 0.000 0.941 406 Q CA 0.654 56.182 55.803 -0.458 0.000 0.872 406 Q CB 0.283 28.520 28.738 -0.835 0.000 0.965 406 Q HN 0.515 nan 8.270 nan 0.000 0.480 407 H N -0.168 118.807 119.070 -0.158 0.000 2.317 407 H HA 0.232 4.788 4.556 -0.000 0.000 0.231 407 H C 0.543 175.847 175.328 -0.041 0.000 1.442 407 H CA -0.229 55.776 56.048 -0.072 0.000 1.336 407 H CB 0.585 30.321 29.762 -0.043 0.000 1.533 407 H HN 0.073 nan 8.280 nan 0.000 0.522 408 M N 1.347 120.949 119.600 0.003 0.000 2.213 408 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 408 M C 2.433 178.753 176.300 0.033 0.000 1.062 408 M CA 1.307 56.614 55.300 0.011 0.000 1.105 408 M CB 0.160 32.752 32.600 -0.013 0.000 1.385 408 M HN 0.420 nan 8.290 nan 0.000 0.417 409 E N -0.317 119.912 120.200 0.047 0.000 2.265 409 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 409 E C -0.319 176.315 176.600 0.057 0.000 0.996 409 E CA 1.281 57.712 56.400 0.052 0.000 0.832 409 E CB -0.408 29.330 29.700 0.063 0.000 0.756 409 E HN 0.433 nan 8.360 nan 0.000 0.491 410 D N 0.639 121.084 120.400 0.074 0.000 2.336 410 D HA 0.169 4.809 4.640 -0.000 0.000 0.248 410 D C -2.089 174.243 176.300 0.053 0.000 1.326 410 D CA -2.259 51.773 54.000 0.054 0.000 0.973 410 D CB 1.705 42.532 40.800 0.044 0.000 1.255 410 D HN -0.192 nan 8.370 nan 0.000 0.558 411 P HA 0.002 nan 4.420 nan 0.000 0.239 411 P C 0.512 177.836 177.300 0.039 0.000 1.184 411 P CA 0.250 63.373 63.100 0.038 0.000 0.760 411 P CB 0.361 32.078 31.700 0.029 0.000 0.884 412 R N -0.799 119.722 120.500 0.035 0.000 2.543 412 R HA 0.230 4.570 4.340 -0.000 0.000 0.323 412 R C 2.157 178.476 176.300 0.030 0.000 1.002 412 R CA -0.296 55.824 56.100 0.033 0.000 1.106 412 R CB 0.064 30.378 30.300 0.025 0.000 1.280 412 R HN 0.028 nan 8.270 nan 0.000 0.549 413 R N 1.252 121.769 120.500 0.027 0.000 2.081 413 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 413 R C 1.966 178.287 176.300 0.034 0.000 1.131 413 R CA 1.782 57.886 56.100 0.007 0.000 0.960 413 R CB -0.121 30.153 30.300 -0.043 0.000 0.856 413 R HN 0.186 nan 8.270 nan 0.000 0.436 414 A N 0.288 123.147 122.820 0.065 0.000 1.892 414 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 414 A C 2.381 180.007 177.584 0.069 0.000 1.188 414 A CA 1.940 54.033 52.037 0.092 0.000 0.631 414 A CB -1.474 17.604 19.000 0.131 0.000 0.822 414 A HN 0.604 nan 8.150 nan 0.000 0.447 415 G N -0.465 108.370 108.800 0.058 0.000 2.440 415 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 415 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 415 G C 1.657 176.569 174.900 0.020 0.000 1.154 415 G CA 1.135 46.255 45.100 0.033 0.000 0.767 415 G HN 0.609 nan 8.290 nan 0.000 0.552 416 K N -0.456 119.958 120.400 0.023 0.000 2.057 416 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 416 K C 2.621 179.241 176.600 0.032 0.000 1.049 416 K CA 1.144 57.441 56.287 0.016 0.000 0.931 416 K CB -0.212 32.295 32.500 0.012 0.000 0.714 416 K HN 0.182 nan 8.250 nan 0.000 0.440 417 M N 0.767 120.400 119.600 0.055 0.000 2.117 417 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 417 M C 2.216 178.560 176.300 0.073 0.000 1.065 417 M CA 1.535 56.892 55.300 0.096 0.000 1.114 417 M CB -0.818 31.837 32.600 0.091 0.000 1.361 417 M HN 0.164 nan 8.290 nan 0.000 0.408 418 L N -0.849 120.391 121.223 0.028 0.000 2.083 418 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 418 L C 2.283 179.150 176.870 -0.005 0.000 1.083 418 L CA 0.966 55.802 54.840 -0.008 0.000 0.752 418 L CB -0.493 41.529 42.059 -0.063 0.000 0.899 418 L HN 0.294 nan 8.230 nan 0.000 0.433 419 M N -0.567 119.031 119.600 -0.004 0.000 2.686 419 M HA -0.078 4.402 4.480 -0.000 0.000 0.246 419 M C 1.748 178.032 176.300 -0.027 0.000 1.096 419 M CA 1.165 56.455 55.300 -0.016 0.000 1.076 419 M CB -0.338 32.252 32.600 -0.017 0.000 1.504 419 M HN 0.353 nan 8.290 nan 0.000 0.524 420 T N -3.142 111.404 114.554 -0.014 0.000 3.044 420 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 420 T C 1.532 176.225 174.700 -0.011 0.000 1.081 420 T CA -0.019 62.045 62.100 -0.060 0.000 1.040 420 T CB -0.138 68.668 68.868 -0.104 0.000 0.962 420 T HN 0.322 nan 8.240 nan 0.000 0.506 421 L N 0.903 122.139 121.223 0.021 0.000 2.083 421 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 421 L C -0.451 176.422 176.870 0.006 0.000 1.083 421 L CA 1.155 56.012 54.840 0.028 0.000 0.752 421 L CB -1.476 40.595 42.059 0.019 0.000 0.899 421 L HN 0.214 nan 8.230 nan 0.000 0.433 422 P HA -0.214 nan 4.420 nan 0.000 0.215 422 P C 1.762 179.052 177.300 -0.017 0.000 1.153 422 P CA 1.183 64.275 63.100 -0.014 0.000 0.853 422 P CB 0.062 31.751 31.700 -0.019 0.000 0.788 423 L N -1.222 119.984 121.223 -0.030 0.000 2.141 423 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 423 L C 2.027 178.886 176.870 -0.018 0.000 1.094 423 L CA 1.519 56.338 54.840 -0.035 0.000 0.763 423 L CB -1.341 40.677 42.059 -0.069 0.000 0.908 423 L HN -0.121 nan 8.230 nan 0.000 0.437 424 L N -0.497 120.726 121.223 -0.000 0.000 2.027 424 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 424 L C 2.702 179.572 176.870 0.001 0.000 1.074 424 L CA 1.730 56.583 54.840 0.021 0.000 0.745 424 L CB -0.727 41.367 42.059 0.059 0.000 0.898 424 L HN 0.273 nan 8.230 nan 0.000 0.433 425 R N -0.234 120.265 120.500 -0.001 0.000 2.083 425 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 425 R C 2.409 178.702 176.300 -0.012 0.000 1.137 425 R CA 2.192 58.287 56.100 -0.009 0.000 0.951 425 R CB -0.766 29.532 30.300 -0.005 0.000 0.851 425 R HN 0.653 nan 8.270 nan 0.000 0.434 426 Q N -0.873 118.921 119.800 -0.009 0.000 2.061 426 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 426 Q C 1.485 177.483 176.000 -0.003 0.000 0.984 426 Q CA 2.431 58.230 55.803 -0.006 0.000 0.846 426 Q CB -0.126 28.607 28.738 -0.008 0.000 0.902 426 Q HN 0.449 nan 8.270 nan 0.000 0.421 427 T N -0.029 114.522 114.554 -0.004 0.000 2.821 427 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 427 T C 1.887 176.586 174.700 -0.003 0.000 1.046 427 T CA 1.225 63.326 62.100 0.002 0.000 1.139 427 T CB -0.333 68.536 68.868 0.003 0.000 0.871 427 T HN 0.328 nan 8.240 nan 0.000 0.454 428 S N 0.812 116.495 115.700 -0.028 0.000 2.356 428 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 428 S C 2.223 176.790 174.600 -0.056 0.000 1.032 428 S CA 1.953 60.108 58.200 -0.075 0.000 1.005 428 S CB -0.863 62.272 63.200 -0.109 0.000 0.867 428 S HN 0.492 nan 8.310 nan 0.000 0.449 429 T N 2.120 116.659 114.554 -0.026 0.000 2.720 429 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 429 T C 1.813 176.533 174.700 0.033 0.000 1.037 429 T CA 1.552 63.652 62.100 -0.000 0.000 1.144 429 T CB -0.274 68.596 68.868 0.003 0.000 0.864 429 T HN 0.490 nan 8.240 nan 0.000 0.444 430 K N 1.030 121.453 120.400 0.038 0.000 2.002 430 K HA -0.013 4.307 4.320 -0.000 0.000 0.209 430 K C 2.712 179.380 176.600 0.113 0.000 1.048 430 K CA 1.273 57.600 56.287 0.067 0.000 0.930 430 K CB -0.358 32.173 32.500 0.052 0.000 0.714 430 K HN 0.278 nan 8.250 nan 0.000 0.438 431 A N 1.153 124.040 122.820 0.111 0.000 1.883 431 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 431 A C 2.414 180.198 177.584 0.334 0.000 1.186 431 A CA 1.708 53.875 52.037 0.217 0.000 0.624 431 A CB -0.813 18.299 19.000 0.186 0.000 0.822 431 A HN 0.093 nan 8.150 nan 0.000 0.444 432 V N -0.039 119.983 119.914 0.180 0.000 2.343 432 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 432 V C 2.658 178.923 176.094 0.286 0.000 1.051 432 V CA 2.259 64.693 62.300 0.224 0.000 1.036 432 V CB -0.922 30.961 31.823 0.101 0.000 0.654 432 V HN 0.646 nan 8.190 nan 0.000 0.451 433 Q N -0.988 118.932 119.800 0.200 0.000 2.046 433 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 433 Q C 2.389 178.526 176.000 0.227 0.000 0.975 433 Q CA 1.745 57.661 55.803 0.188 0.000 0.836 433 Q CB -0.377 28.428 28.738 0.111 0.000 0.896 433 Q HN 0.703 nan 8.270 nan 0.000 0.428 434 H N 0.277 119.393 119.070 0.076 0.000 2.290 434 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 434 H C 1.695 176.984 175.328 -0.065 0.000 1.087 434 H CA 1.563 57.580 56.048 -0.051 0.000 1.291 434 H CB -0.214 29.431 29.762 -0.195 0.000 1.369 434 H HN 0.190 nan 8.280 nan 0.000 0.492 435 F N -0.316 119.903 119.950 0.448 0.000 2.451 435 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 435 F C 2.403 178.394 175.800 0.318 0.000 1.101 435 F CA 0.738 58.984 58.000 0.410 0.000 1.436 435 F CB -0.629 38.646 39.000 0.458 0.000 1.074 435 F HN 0.210 nan 8.300 nan 0.000 0.553 436 Y N 0.909 121.378 120.300 0.281 0.000 2.220 436 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 436 Y C 1.961 177.927 175.900 0.111 0.000 1.129 436 Y CA 1.597 59.803 58.100 0.175 0.000 1.161 436 Y CB -0.862 37.674 38.460 0.126 0.000 0.997 436 Y HN 0.057 nan 8.280 nan 0.000 0.522 437 N N -0.352 118.395 118.700 0.078 0.000 2.244 437 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 437 N C 1.527 176.991 175.510 -0.077 0.000 1.016 437 N CA 1.010 54.026 53.050 -0.058 0.000 0.866 437 N CB -0.005 38.426 38.487 -0.094 0.000 0.980 437 N HN 0.238 nan 8.380 nan 0.000 0.430 438 I N 1.793 122.363 120.570 0.000 0.000 2.315 438 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 438 I C 2.390 178.539 176.117 0.054 0.000 1.117 438 I CA 1.201 62.535 61.300 0.055 0.000 1.404 438 I CB -0.890 37.230 38.000 0.199 0.000 1.071 438 I HN 0.185 nan 8.210 nan 0.000 0.419 439 K N 1.376 121.802 120.400 0.043 0.000 2.057 439 K HA -0.155 4.164 4.320 -0.000 0.000 0.207 439 K C 2.226 178.757 176.600 -0.116 0.000 1.049 439 K CA 1.209 57.486 56.287 -0.018 0.000 0.931 439 K CB -0.039 32.414 32.500 -0.077 0.000 0.714 439 K HN 0.244 nan 8.250 nan 0.000 0.440 440 L N 0.948 122.042 121.223 -0.214 0.000 2.046 440 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 440 L C 2.140 178.955 176.870 -0.092 0.000 1.077 440 L CA 1.418 56.147 54.840 -0.185 0.000 0.747 440 L CB -0.426 41.505 42.059 -0.214 0.000 0.896 440 L HN 0.259 nan 8.230 nan 0.000 0.432 441 E N 0.307 120.465 120.200 -0.070 0.000 2.401 441 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 441 E C 1.379 177.963 176.600 -0.027 0.000 1.023 441 E CA 0.479 56.854 56.400 -0.042 0.000 0.859 441 E CB -0.234 29.444 29.700 -0.036 0.000 0.780 441 E HN 0.595 nan 8.360 nan 0.000 0.523 442 G N 1.948 110.732 108.800 -0.026 0.000 2.361 442 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.294 442 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.294 442 G C 0.597 175.494 174.900 -0.004 0.000 1.004 442 G CA 1.021 46.112 45.100 -0.015 0.000 0.870 442 G HN 0.296 nan 8.290 nan 0.000 0.510 443 K N -1.123 119.279 120.400 0.004 0.000 2.414 443 K HA 0.389 4.709 4.320 -0.000 0.000 0.204 443 K C 0.051 176.661 176.600 0.017 0.000 1.026 443 K CA -0.032 56.259 56.287 0.007 0.000 1.108 443 K CB 1.414 33.917 32.500 0.006 0.000 0.855 443 K HN 0.222 nan 8.250 nan 0.000 0.517 444 V N 3.720 123.651 119.914 0.029 0.000 2.488 444 V HA 0.208 4.328 4.120 -0.000 0.000 0.293 444 V C -2.370 173.742 176.094 0.029 0.000 1.027 444 V CA -1.927 60.397 62.300 0.039 0.000 0.862 444 V CB 1.747 33.620 31.823 0.083 0.000 1.008 444 V HN 0.120 nan 8.190 nan 0.000 0.428 445 P HA 0.320 nan 4.420 nan 0.000 0.268 445 P C -0.954 176.322 177.300 -0.041 0.000 1.204 445 P CA -0.103 62.972 63.100 -0.042 0.000 0.768 445 P CB 0.887 32.542 31.700 -0.075 0.000 0.842 446 M N 1.988 121.565 119.600 -0.039 0.000 2.457 446 M HA 0.285 4.765 4.480 -0.000 0.000 0.300 446 M C -0.072 176.209 176.300 -0.030 0.000 1.141 446 M CA -0.718 54.609 55.300 0.045 0.000 0.901 446 M CB 2.142 34.901 32.600 0.264 0.000 1.687 446 M HN 0.390 nan 8.290 nan 0.000 0.449 447 H N 0.390 119.501 119.070 0.067 0.000 2.544 447 H HA 0.195 4.751 4.556 -0.000 0.000 0.365 447 H C 0.646 176.022 175.328 0.080 0.000 1.268 447 H CA 0.023 56.103 56.048 0.054 0.000 1.400 447 H CB 0.802 30.575 29.762 0.018 0.000 1.538 447 H HN 0.512 nan 8.280 nan 0.000 0.597 448 K N 0.537 121.037 120.400 0.166 0.000 2.000 448 K HA -0.185 4.135 4.320 -0.000 0.000 0.218 448 K C 1.898 178.530 176.600 0.054 0.000 1.053 448 K CA 1.548 57.886 56.287 0.084 0.000 0.946 448 K CB -0.568 31.972 32.500 0.066 0.000 0.723 448 K HN 0.454 nan 8.250 nan 0.000 0.446 449 L N -0.011 121.248 121.223 0.060 0.000 2.017 449 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 449 L C 2.151 178.984 176.870 -0.061 0.000 1.073 449 L CA 1.696 56.532 54.840 -0.006 0.000 0.745 449 L CB -0.830 41.233 42.059 0.007 0.000 0.894 449 L HN 0.332 nan 8.230 nan 0.000 0.432 450 F N -0.929 118.947 119.950 -0.124 0.000 2.126 450 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 450 F C 2.111 177.787 175.800 -0.207 0.000 1.096 450 F CA 1.503 59.386 58.000 -0.194 0.000 1.255 450 F CB -0.327 38.641 39.000 -0.053 0.000 0.997 450 F HN 0.108 nan 8.300 nan 0.000 0.479 451 L N 0.841 122.038 121.223 -0.043 0.000 2.093 451 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 451 L C 2.451 179.217 176.870 -0.172 0.000 1.085 451 L CA 1.975 56.758 54.840 -0.095 0.000 0.755 451 L CB -1.307 40.771 42.059 0.031 0.000 0.904 451 L HN 0.386 nan 8.230 nan 0.000 0.435 452 E N -1.224 118.872 120.200 -0.173 0.000 2.077 452 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 452 E C 2.109 178.536 176.600 -0.289 0.000 0.989 452 E CA 1.190 57.486 56.400 -0.174 0.000 0.800 452 E CB 0.065 29.683 29.700 -0.136 0.000 0.746 452 E HN 0.292 nan 8.360 nan 0.000 0.452 453 M N 0.340 119.617 119.600 -0.538 0.000 2.132 453 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 453 M C 2.419 178.334 176.300 -0.642 0.000 1.065 453 M CA 0.830 55.600 55.300 -0.884 0.000 1.122 453 M CB -0.928 30.532 32.600 -1.900 0.000 1.365 453 M HN 0.242 nan 8.290 nan 0.000 0.411 454 L N 0.495 121.352 121.223 -0.610 0.000 2.362 454 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 454 L C 1.935 178.832 176.870 0.044 0.000 1.134 454 L CA 1.649 56.398 54.840 -0.151 0.000 0.807 454 L CB -0.550 41.330 42.059 -0.298 0.000 0.927 454 L HN 0.351 nan 8.230 nan 0.000 0.447 455 E N -1.048 119.135 120.200 -0.028 0.000 2.481 455 E HA 0.251 4.601 4.350 -0.000 0.000 0.198 455 E C 1.126 177.719 176.600 -0.011 0.000 1.027 455 E CA 0.301 56.732 56.400 0.052 0.000 0.900 455 E CB 0.256 29.989 29.700 0.055 0.000 0.993 455 E HN 0.485 nan 8.360 nan 0.000 0.482 456 A N 0.000 122.795 122.820 -0.042 0.000 2.254 456 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 456 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 456 A CB 0.000 19.003 19.000 0.005 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486