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 2gpv_1_E 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 HFYNIKLE 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 0.000 175.950 175.900 0.084 0.000 1.272 234 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 234 Y CB 0.000 38.590 38.460 0.216 0.000 1.050 235 N N 0.860 119.854 118.700 0.490 0.000 2.235 235 N HA 0.263 5.003 4.740 -0.000 0.000 0.293 235 N C -0.181 175.451 175.510 0.204 0.000 1.083 235 N CA -0.346 52.857 53.050 0.255 0.000 0.801 235 N CB 3.023 41.630 38.487 0.199 0.000 1.559 235 N HN 0.544 nan 8.380 nan 0.000 0.472 236 K N 2.047 122.524 120.400 0.128 0.000 2.103 236 K HA 0.201 4.521 4.320 -0.000 0.000 0.204 236 K C 1.576 178.236 176.600 0.100 0.000 1.052 236 K CA 0.925 57.278 56.287 0.109 0.000 0.945 236 K CB 0.170 32.713 32.500 0.072 0.000 0.722 236 K HN 0.574 nan 8.250 nan 0.000 0.443 237 I N -0.044 120.561 120.570 0.059 0.000 2.406 237 I HA -0.194 3.976 4.170 -0.000 0.000 0.249 237 I C 1.925 178.053 176.117 0.018 0.000 1.122 237 I CA 0.528 61.844 61.300 0.026 0.000 1.431 237 I CB 0.082 38.074 38.000 -0.012 0.000 1.087 237 I HN -0.053 nan 8.210 nan 0.000 0.424 238 V N 0.170 120.068 119.914 -0.028 0.000 2.358 238 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 238 V C 2.546 178.586 176.094 -0.090 0.000 1.047 238 V CA 1.984 64.196 62.300 -0.146 0.000 1.035 238 V CB -0.497 31.115 31.823 -0.351 0.000 0.658 238 V HN 0.351 nan 8.190 nan 0.000 0.452 239 S N -1.074 114.649 115.700 0.037 0.000 2.359 239 S HA -0.303 4.167 4.470 -0.000 0.000 0.224 239 S C 1.950 176.594 174.600 0.073 0.000 1.035 239 S CA 2.148 60.422 58.200 0.123 0.000 1.018 239 S CB -0.467 62.857 63.200 0.207 0.000 0.876 239 S HN 0.802 nan 8.310 nan 0.000 0.448 240 H N 0.793 119.864 119.070 0.002 0.000 2.387 240 H HA 0.089 4.645 4.556 -0.000 0.000 0.299 240 H C 1.851 177.157 175.328 -0.035 0.000 1.090 240 H CA 1.312 57.348 56.048 -0.021 0.000 1.332 240 H CB -0.128 29.617 29.762 -0.029 0.000 1.386 240 H HN 0.255 nan 8.280 nan 0.000 0.516 241 L N -0.332 120.948 121.223 0.095 0.000 2.156 241 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 241 L C 2.242 179.138 176.870 0.043 0.000 1.095 241 L CA 0.585 55.458 54.840 0.055 0.000 0.770 241 L CB -0.265 41.795 42.059 0.002 0.000 0.914 241 L HN 0.324 nan 8.230 nan 0.000 0.439 242 L N -0.355 120.867 121.223 -0.002 0.000 2.046 242 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 242 L C 2.559 179.437 176.870 0.013 0.000 1.077 242 L CA 1.319 56.161 54.840 0.004 0.000 0.747 242 L CB -0.510 41.558 42.059 0.014 0.000 0.896 242 L HN 0.251 nan 8.230 nan 0.000 0.432 243 V N -3.604 116.291 119.914 -0.032 0.000 2.719 243 V HA 0.047 4.167 4.120 -0.000 0.000 0.252 243 V C 2.354 178.405 176.094 -0.073 0.000 1.065 243 V CA 1.191 63.449 62.300 -0.071 0.000 1.086 243 V CB -0.799 30.934 31.823 -0.148 0.000 0.700 243 V HN 0.264 nan 8.190 nan 0.000 0.467 244 A N 0.405 123.194 122.820 -0.051 0.000 2.168 244 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 244 A C 1.310 179.045 177.584 0.253 0.000 1.152 244 A CA 0.802 52.876 52.037 0.062 0.000 0.716 244 A CB -0.593 18.463 19.000 0.094 0.000 0.794 244 A HN 0.668 nan 8.150 nan 0.000 0.465 245 E N 1.405 121.714 120.200 0.181 0.000 2.480 245 E HA 0.208 4.557 4.350 -0.000 0.000 0.258 245 E C -2.316 174.340 176.600 0.093 0.000 0.984 245 E CA -1.617 54.862 56.400 0.133 0.000 0.930 245 E CB 0.223 29.968 29.700 0.076 0.000 0.936 245 E HN 0.254 nan 8.360 nan 0.000 0.466 246 P HA 0.054 nan 4.420 nan 0.000 0.272 246 P C -0.669 176.643 177.300 0.019 0.000 1.230 246 P CA -0.114 63.011 63.100 0.041 0.000 0.788 246 P CB 0.499 32.197 31.700 -0.003 0.000 0.949 247 E N 0.849 121.062 120.200 0.021 0.000 2.371 247 E HA 0.140 4.490 4.350 -0.000 0.000 0.257 247 E C 0.074 176.654 176.600 -0.033 0.000 1.134 247 E CA -0.432 55.974 56.400 0.009 0.000 0.919 247 E CB 0.474 30.191 29.700 0.027 0.000 1.025 247 E HN 0.322 nan 8.360 nan 0.000 0.438 248 K N 0.822 121.179 120.400 -0.071 0.000 2.518 248 K HA 0.089 4.409 4.320 -0.000 0.000 0.276 248 K C 0.069 176.508 176.600 -0.269 0.000 0.974 248 K CA 0.562 56.727 56.287 -0.202 0.000 0.986 248 K CB 0.277 32.596 32.500 -0.301 0.000 0.901 248 K HN 0.337 nan 8.250 nan 0.000 0.497 249 I N 2.055 122.417 120.570 -0.347 0.000 2.689 249 I HA 0.263 4.433 4.170 -0.000 0.000 0.299 249 I C -1.049 174.837 176.117 -0.385 0.000 1.059 249 I CA -0.975 60.171 61.300 -0.257 0.000 1.055 249 I CB 1.416 39.363 38.000 -0.089 0.000 1.243 249 I HN 0.422 nan 8.210 nan 0.000 0.425 250 Y N 2.599 122.909 120.300 0.017 0.000 2.446 250 Y HA 0.490 5.039 4.550 -0.000 0.000 0.338 250 Y C 0.920 176.822 175.900 0.003 0.000 1.055 250 Y CA -0.611 57.502 58.100 0.020 0.000 1.101 250 Y CB 1.899 40.370 38.460 0.019 0.000 1.221 250 Y HN 0.613 nan 8.280 nan 0.000 0.460 251 A N 2.254 125.168 122.820 0.157 0.000 2.067 251 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 251 A C 1.121 178.700 177.584 -0.008 0.000 1.156 251 A CA 0.312 52.358 52.037 0.015 0.000 0.683 251 A CB -0.722 18.236 19.000 -0.069 0.000 0.808 251 A HN 0.963 nan 8.150 nan 0.000 0.455 252 M N 0.083 119.721 119.600 0.063 0.000 2.176 252 M HA -0.126 4.354 4.480 -0.000 0.000 0.186 252 M C -2.110 174.178 176.300 -0.021 0.000 0.619 252 M CA 0.002 55.317 55.300 0.025 0.000 0.438 252 M CB -1.497 31.116 32.600 0.022 0.000 1.020 252 M HN 0.271 nan 8.290 nan 0.000 0.920 253 P HA 0.013 nan 4.420 nan 0.000 0.267 253 P C -0.261 177.026 177.300 -0.022 0.000 1.200 253 P CA 0.147 63.205 63.100 -0.070 0.000 0.772 253 P CB 0.472 32.137 31.700 -0.057 0.000 0.855 254 D N 3.237 123.622 120.400 -0.024 0.000 2.358 254 D HA 0.051 4.691 4.640 -0.000 0.000 0.258 254 D C -1.146 175.157 176.300 0.005 0.000 1.223 254 D CA -1.828 52.167 54.000 -0.009 0.000 0.886 254 D CB 0.687 41.481 40.800 -0.010 0.000 1.120 254 D HN 0.204 nan 8.370 nan 0.000 0.482 255 P HA -0.086 nan 4.420 nan 0.000 0.225 255 P C 1.051 178.360 177.300 0.015 0.000 1.156 255 P CA 0.768 63.879 63.100 0.018 0.000 0.787 255 P CB 0.093 31.803 31.700 0.017 0.000 0.802 256 T N -1.837 112.722 114.554 0.009 0.000 2.867 256 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 256 T C 1.125 175.830 174.700 0.010 0.000 1.057 256 T CA 0.323 62.428 62.100 0.008 0.000 1.136 256 T CB -1.168 67.703 68.868 0.005 0.000 0.874 256 T HN -0.133 nan 8.240 nan 0.000 0.466 257 V N 4.717 124.637 119.914 0.009 0.000 2.446 257 V HA 0.197 4.317 4.120 -0.000 0.000 0.276 257 V C -2.060 174.045 176.094 0.017 0.000 1.030 257 V CA -1.844 60.463 62.300 0.011 0.000 1.033 257 V CB 0.224 32.051 31.823 0.006 0.000 0.993 257 V HN 0.282 nan 8.190 nan 0.000 0.477 258 P HA 0.039 nan 4.420 nan 0.000 0.266 258 P C -0.435 176.882 177.300 0.028 0.000 1.193 258 P CA -0.135 62.978 63.100 0.021 0.000 0.770 258 P CB 0.345 32.055 31.700 0.018 0.000 0.836 259 D N 0.562 120.983 120.400 0.035 0.000 2.488 259 D HA 0.311 4.951 4.640 -0.000 0.000 0.238 259 D C 0.401 176.725 176.300 0.039 0.000 1.138 259 D CA 1.041 55.068 54.000 0.045 0.000 0.873 259 D CB 0.151 40.979 40.800 0.048 0.000 1.183 259 D HN 0.384 nan 8.370 nan 0.000 0.458 260 S N 0.382 116.109 115.700 0.046 0.000 2.655 260 S HA 0.224 4.693 4.470 -0.000 0.000 0.266 260 S C 0.125 174.754 174.600 0.048 0.000 1.149 260 S CA -0.745 57.479 58.200 0.040 0.000 0.818 260 S CB 0.778 63.997 63.200 0.031 0.000 1.130 260 S HN 0.280 nan 8.310 nan 0.000 0.476 261 D N 1.177 121.603 120.400 0.044 0.000 2.104 261 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 261 D C 1.881 178.210 176.300 0.048 0.000 0.994 261 D CA 1.283 55.313 54.000 0.050 0.000 0.830 261 D CB -0.469 40.359 40.800 0.047 0.000 0.959 261 D HN 0.377 nan 8.370 nan 0.000 0.452 262 I N 0.940 121.532 120.570 0.038 0.000 2.099 262 I HA -0.223 3.947 4.170 -0.000 0.000 0.239 262 I C 2.434 178.566 176.117 0.025 0.000 1.066 262 I CA 1.159 62.478 61.300 0.032 0.000 1.324 262 I CB -1.198 36.817 38.000 0.024 0.000 1.037 262 I HN 0.144 nan 8.210 nan 0.000 0.401 263 K N 1.031 121.443 120.400 0.020 0.000 2.034 263 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 263 K C 2.198 178.790 176.600 -0.013 0.000 1.051 263 K CA 2.102 58.390 56.287 0.003 0.000 0.931 263 K CB -0.119 32.390 32.500 0.015 0.000 0.715 263 K HN 0.279 nan 8.250 nan 0.000 0.446 264 A N 1.401 124.242 122.820 0.034 0.000 1.873 264 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 264 A C 2.198 179.778 177.584 -0.008 0.000 1.193 264 A CA 1.818 53.893 52.037 0.063 0.000 0.629 264 A CB -0.781 18.297 19.000 0.130 0.000 0.826 264 A HN 0.364 nan 8.150 nan 0.000 0.447 265 L N -0.895 120.340 121.223 0.020 0.000 2.093 265 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 265 L C 2.794 179.665 176.870 0.001 0.000 1.085 265 L CA 1.697 56.553 54.840 0.027 0.000 0.755 265 L CB -1.144 40.962 42.059 0.078 0.000 0.904 265 L HN 0.368 nan 8.230 nan 0.000 0.435 266 T N -0.932 113.617 114.554 -0.008 0.000 2.684 266 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 266 T C 1.910 176.563 174.700 -0.079 0.000 1.036 266 T CA 2.057 64.143 62.100 -0.023 0.000 1.148 266 T CB -0.381 68.475 68.868 -0.020 0.000 0.863 266 T HN 0.359 nan 8.240 nan 0.000 0.436 267 T N 2.322 116.789 114.554 -0.146 0.000 2.788 267 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 267 T C 1.970 176.515 174.700 -0.259 0.000 1.044 267 T CA 0.843 62.790 62.100 -0.254 0.000 1.139 267 T CB -0.382 68.190 68.868 -0.492 0.000 0.867 267 T HN 0.253 nan 8.240 nan 0.000 0.454 268 L N 0.229 121.311 121.223 -0.235 0.000 2.179 268 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 268 L C 2.771 179.544 176.870 -0.163 0.000 1.096 268 L CA 0.573 55.273 54.840 -0.234 0.000 0.779 268 L CB -0.567 41.332 42.059 -0.266 0.000 0.922 268 L HN 0.368 nan 8.230 nan 0.000 0.443 269 C N -0.220 119.013 119.300 -0.110 0.000 2.429 269 C HA -0.174 4.285 4.460 -0.000 0.000 0.277 269 C C 2.494 177.440 174.990 -0.073 0.000 1.262 269 C CA 1.000 59.968 59.018 -0.085 0.000 1.733 269 C CB -0.662 27.074 27.740 -0.007 0.000 2.010 269 C HN 0.560 nan 8.230 nan 0.000 0.483 270 D N 0.224 120.581 120.400 -0.071 0.000 2.178 270 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 270 D C 1.907 178.172 176.300 -0.058 0.000 0.974 270 D CA 0.684 54.649 54.000 -0.058 0.000 0.841 270 D CB -0.170 40.594 40.800 -0.060 0.000 0.953 270 D HN 0.318 nan 8.370 nan 0.000 0.478 271 L N 0.260 121.436 121.223 -0.080 0.000 2.049 271 L HA 0.172 4.512 4.340 -0.000 0.000 0.203 271 L C 2.205 179.051 176.870 -0.041 0.000 1.074 271 L CA 1.874 56.678 54.840 -0.060 0.000 0.749 271 L CB -1.054 40.960 42.059 -0.076 0.000 0.907 271 L HN 0.026 nan 8.230 nan 0.000 0.439 272 A N -0.488 122.301 122.820 -0.053 0.000 1.892 272 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 272 A C 2.020 179.592 177.584 -0.020 0.000 1.188 272 A CA 2.096 54.121 52.037 -0.021 0.000 0.631 272 A CB -1.060 17.924 19.000 -0.028 0.000 0.822 272 A HN 0.551 nan 8.150 nan 0.000 0.447 273 D N -0.624 119.748 120.400 -0.046 0.000 2.126 273 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 273 D C 2.173 178.454 176.300 -0.032 0.000 1.001 273 D CA 1.542 55.512 54.000 -0.050 0.000 0.841 273 D CB -0.325 40.448 40.800 -0.045 0.000 0.949 273 D HN 0.486 nan 8.370 nan 0.000 0.446 274 R N 0.335 120.822 120.500 -0.022 0.000 2.153 274 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 274 R C 2.216 178.512 176.300 -0.006 0.000 1.072 274 R CA 0.524 56.618 56.100 -0.010 0.000 0.990 274 R CB 0.044 30.342 30.300 -0.004 0.000 0.889 274 R HN 0.317 nan 8.270 nan 0.000 0.452 275 E N 0.810 121.005 120.200 -0.008 0.000 2.072 275 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 275 E C 2.009 178.611 176.600 0.003 0.000 0.985 275 E CA 0.849 57.245 56.400 -0.007 0.000 0.801 275 E CB -0.007 29.691 29.700 -0.004 0.000 0.750 275 E HN 0.283 nan 8.360 nan 0.000 0.452 276 L N 0.715 121.943 121.223 0.008 0.000 2.079 276 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 276 L C 2.456 179.333 176.870 0.010 0.000 1.081 276 L CA 0.780 55.628 54.840 0.013 0.000 0.752 276 L CB -0.383 41.655 42.059 -0.035 0.000 0.896 276 L HN 0.081 nan 8.230 nan 0.000 0.433 277 V N -0.234 119.682 119.914 0.003 0.000 2.295 277 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 277 V C 2.482 178.597 176.094 0.035 0.000 1.049 277 V CA 1.811 64.118 62.300 0.013 0.000 1.024 277 V CB -0.507 31.320 31.823 0.008 0.000 0.648 277 V HN 0.463 nan 8.190 nan 0.000 0.447 278 V N -1.898 118.037 119.914 0.036 0.000 2.548 278 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 278 V C 2.145 178.295 176.094 0.092 0.000 1.055 278 V CA 1.540 63.874 62.300 0.058 0.000 1.065 278 V CB -0.745 31.099 31.823 0.036 0.000 0.681 278 V HN 0.421 nan 8.190 nan 0.000 0.462 279 I N 0.148 120.754 120.570 0.061 0.000 2.179 279 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 279 I C 2.554 178.796 176.117 0.210 0.000 1.088 279 I CA 2.128 63.485 61.300 0.095 0.000 1.357 279 I CB -0.192 37.829 38.000 0.035 0.000 1.051 279 I HN 0.243 nan 8.210 nan 0.000 0.409 280 I N 0.440 121.084 120.570 0.122 0.000 2.163 280 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 280 I C 2.645 178.804 176.117 0.071 0.000 1.085 280 I CA 1.686 63.045 61.300 0.097 0.000 1.347 280 I CB -0.939 37.099 38.000 0.063 0.000 1.044 280 I HN 0.274 nan 8.210 nan 0.000 0.408 281 G N 0.033 108.875 108.800 0.070 0.000 2.450 281 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 281 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 281 G C 1.399 176.304 174.900 0.008 0.000 1.130 281 G CA 0.664 45.778 45.100 0.023 0.000 0.760 281 G HN 0.567 nan 8.290 nan 0.000 0.557 282 W N 1.718 122.975 121.300 -0.073 0.000 2.355 282 W HA 0.096 4.756 4.660 -0.000 0.000 0.309 282 W C 2.655 179.085 176.519 -0.147 0.000 1.206 282 W CA 2.141 59.457 57.345 -0.048 0.000 1.284 282 W CB -0.292 29.138 29.460 -0.049 0.000 1.145 282 W HN 0.225 nan 8.180 nan 0.000 0.502 283 A N 0.901 123.523 122.820 -0.330 0.000 1.940 283 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 283 A C 1.985 179.145 177.584 -0.707 0.000 1.176 283 A CA 2.053 53.529 52.037 -0.936 0.000 0.631 283 A CB -0.827 17.555 19.000 -1.030 0.000 0.814 283 A HN 0.403 nan 8.150 nan 0.000 0.446 284 K N -1.032 119.190 120.400 -0.297 0.000 2.152 284 K HA -0.164 4.155 4.320 -0.000 0.000 0.206 284 K C 1.280 177.759 176.600 -0.201 0.000 1.048 284 K CA 1.357 57.566 56.287 -0.131 0.000 0.933 284 K CB -0.267 32.105 32.500 -0.212 0.000 0.721 284 K HN 0.623 nan 8.250 nan 0.000 0.447 285 H N -0.131 118.846 119.070 -0.154 0.000 2.539 285 H HA 0.170 4.726 4.556 -0.000 0.000 0.267 285 H C 0.499 175.714 175.328 -0.187 0.000 0.982 285 H CA 0.068 56.064 56.048 -0.086 0.000 1.146 285 H CB -0.157 29.582 29.762 -0.039 0.000 1.382 285 H HN 0.079 nan 8.280 nan 0.000 0.577 286 I N 2.986 123.369 120.570 -0.312 0.000 2.588 286 I HA 0.052 4.222 4.170 -0.000 0.000 0.283 286 I C -1.873 174.148 176.117 -0.161 0.000 1.119 286 I CA -1.748 59.356 61.300 -0.327 0.000 1.419 286 I CB 0.821 38.519 38.000 -0.504 0.000 1.394 286 I HN -0.181 nan 8.210 nan 0.000 0.562 287 P HA 0.054 nan 4.420 nan 0.000 0.259 287 P C 0.701 177.958 177.300 -0.071 0.000 1.211 287 P CA 0.704 63.703 63.100 -0.168 0.000 0.810 287 P CB 0.338 31.920 31.700 -0.196 0.000 0.815 288 G N 2.979 111.758 108.800 -0.035 0.000 2.307 288 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.210 288 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.210 288 G C 0.891 175.806 174.900 0.025 0.000 1.005 288 G CA -0.000 45.094 45.100 -0.010 0.000 0.634 288 G HN 0.422 nan 8.290 nan 0.000 0.496 289 F N 2.906 122.792 119.950 -0.107 0.000 2.063 289 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 289 F C 2.654 178.407 175.800 -0.079 0.000 1.109 289 F CA 2.835 60.775 58.000 -0.101 0.000 1.212 289 F CB -0.348 38.564 39.000 -0.146 0.000 0.973 289 F HN 0.194 nan 8.300 nan 0.000 0.480 290 S N -0.994 114.729 115.700 0.039 0.000 2.547 290 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 290 S C 1.755 176.304 174.600 -0.085 0.000 0.980 290 S CA 1.266 59.443 58.200 -0.039 0.000 0.941 290 S CB -0.815 62.393 63.200 0.013 0.000 0.763 290 S HN 0.664 nan 8.310 nan 0.000 0.532 291 T N -0.311 114.192 114.554 -0.086 0.000 3.065 291 T HA 0.328 4.677 4.350 -0.000 0.000 0.252 291 T C 0.628 175.266 174.700 -0.105 0.000 1.099 291 T CA -0.155 61.899 62.100 -0.077 0.000 1.063 291 T CB -0.314 68.523 68.868 -0.051 0.000 0.948 291 T HN 0.160 nan 8.240 nan 0.000 0.506 292 L N 2.779 123.903 121.223 -0.166 0.000 2.476 292 L HA 0.366 4.706 4.340 -0.000 0.000 0.255 292 L C 0.957 177.724 176.870 -0.172 0.000 1.218 292 L CA -0.900 53.833 54.840 -0.179 0.000 0.819 292 L CB 0.176 42.080 42.059 -0.258 0.000 1.119 292 L HN 0.244 nan 8.230 nan 0.000 0.485 293 S N 0.034 115.654 115.700 -0.134 0.000 2.576 293 S HA 0.217 4.687 4.470 -0.000 0.000 0.276 293 S C 1.105 175.627 174.600 -0.129 0.000 1.339 293 S CA -0.763 57.374 58.200 -0.105 0.000 1.039 293 S CB 0.820 63.978 63.200 -0.070 0.000 0.902 293 S HN 0.551 nan 8.310 nan 0.000 0.516 294 L N 1.696 122.859 121.223 -0.100 0.000 2.051 294 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 294 L C 3.014 179.840 176.870 -0.074 0.000 1.076 294 L CA 1.820 56.606 54.840 -0.090 0.000 0.758 294 L CB -1.133 40.893 42.059 -0.055 0.000 0.890 294 L HN 0.964 nan 8.230 nan 0.000 0.433 295 A N -0.210 122.577 122.820 -0.054 0.000 1.917 295 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 295 A C 1.948 179.513 177.584 -0.031 0.000 1.182 295 A CA 2.276 54.294 52.037 -0.031 0.000 0.633 295 A CB -0.593 18.394 19.000 -0.022 0.000 0.819 295 A HN 0.372 nan 8.150 nan 0.000 0.448 296 D N -0.705 119.657 120.400 -0.063 0.000 2.178 296 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 296 D C 2.299 178.532 176.300 -0.111 0.000 0.974 296 D CA 1.235 55.192 54.000 -0.072 0.000 0.841 296 D CB -0.273 40.467 40.800 -0.101 0.000 0.953 296 D HN 0.650 nan 8.370 nan 0.000 0.478 297 Q N -0.472 119.201 119.800 -0.212 0.000 2.083 297 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 297 Q C 2.259 178.283 176.000 0.040 0.000 0.969 297 Q CA 0.747 56.363 55.803 -0.313 0.000 0.838 297 Q CB -0.054 28.398 28.738 -0.476 0.000 0.900 297 Q HN 0.281 nan 8.270 nan 0.000 0.436 298 M N 0.264 119.880 119.600 0.027 0.000 2.108 298 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 298 M C 2.318 178.679 176.300 0.103 0.000 1.066 298 M CA 1.273 56.617 55.300 0.072 0.000 1.107 298 M CB -0.039 32.580 32.600 0.033 0.000 1.356 298 M HN 0.081 nan 8.290 nan 0.000 0.406 299 S N 0.629 116.378 115.700 0.082 0.000 2.353 299 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 299 S C 1.787 176.475 174.600 0.146 0.000 1.035 299 S CA 1.268 59.533 58.200 0.109 0.000 1.025 299 S CB -0.505 62.748 63.200 0.089 0.000 0.902 299 S HN 0.406 nan 8.310 nan 0.000 0.440 300 L N 0.810 122.128 121.223 0.157 0.000 2.083 300 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 300 L C 2.258 179.273 176.870 0.241 0.000 1.083 300 L CA 0.950 55.910 54.840 0.201 0.000 0.752 300 L CB -0.558 41.659 42.059 0.263 0.000 0.899 300 L HN 0.287 nan 8.230 nan 0.000 0.433 301 L N -0.932 120.456 121.223 0.275 0.000 2.044 301 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 301 L C 2.698 179.760 176.870 0.321 0.000 1.075 301 L CA 1.144 56.151 54.840 0.278 0.000 0.747 301 L CB -0.481 41.727 42.059 0.249 0.000 0.903 301 L HN 0.282 nan 8.230 nan 0.000 0.435 302 Q N -0.472 119.483 119.800 0.259 0.000 2.152 302 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 302 Q C 2.377 178.629 176.000 0.421 0.000 0.985 302 Q CA 1.976 57.964 55.803 0.309 0.000 0.863 302 Q CB -0.048 28.808 28.738 0.197 0.000 0.904 302 Q HN 0.448 nan 8.270 nan 0.000 0.422 303 S N -0.192 115.676 115.700 0.279 0.000 2.371 303 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 303 S C 1.722 176.412 174.600 0.150 0.000 1.029 303 S CA 0.996 59.315 58.200 0.198 0.000 0.978 303 S CB 0.066 63.350 63.200 0.139 0.000 0.833 303 S HN 0.468 nan 8.310 nan 0.000 0.466 304 A N 1.270 124.203 122.820 0.187 0.000 2.267 304 A HA 0.121 4.440 4.320 -0.000 0.000 0.213 304 A C 1.746 179.379 177.584 0.082 0.000 1.192 304 A CA -0.026 52.075 52.037 0.107 0.000 0.851 304 A CB -0.571 18.508 19.000 0.131 0.000 0.881 304 A HN 0.796 nan 8.150 nan 0.000 0.494 305 W N -1.044 120.284 121.300 0.048 0.000 2.342 305 W HA -0.206 4.454 4.660 -0.000 0.000 0.297 305 W C 1.431 177.948 176.519 -0.003 0.000 1.213 305 W CA 1.560 58.920 57.345 0.025 0.000 1.251 305 W CB -1.044 28.433 29.460 0.028 0.000 1.136 305 W HN 0.343 nan 8.180 nan 0.000 0.526 306 M N 1.787 120.959 119.600 -0.713 0.000 2.200 306 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 306 M C 2.095 178.230 176.300 -0.274 0.000 1.066 306 M CA 1.923 56.828 55.300 -0.658 0.000 1.127 306 M CB -0.613 31.453 32.600 -0.891 0.000 1.379 306 M HN 0.000 nan 8.290 nan 0.000 0.420 307 E N -0.215 119.868 120.200 -0.195 0.000 2.077 307 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 307 E C 1.969 178.538 176.600 -0.052 0.000 0.989 307 E CA 1.683 58.030 56.400 -0.089 0.000 0.800 307 E CB -0.329 29.340 29.700 -0.052 0.000 0.746 307 E HN 0.549 nan 8.360 nan 0.000 0.452 308 I N 0.810 121.352 120.570 -0.047 0.000 2.394 308 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 308 I C 2.191 178.268 176.117 -0.066 0.000 1.136 308 I CA 0.722 61.976 61.300 -0.077 0.000 1.425 308 I CB -0.059 37.893 38.000 -0.080 0.000 1.079 308 I HN 0.105 nan 8.210 nan 0.000 0.425 309 L N 0.211 121.417 121.223 -0.030 0.000 2.005 309 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 309 L C 2.484 179.365 176.870 0.017 0.000 1.072 309 L CA 1.512 56.352 54.840 -0.000 0.000 0.744 309 L CB -0.372 41.697 42.059 0.017 0.000 0.895 309 L HN 0.164 nan 8.230 nan 0.000 0.433 310 I N -0.596 119.973 120.570 -0.002 0.000 2.252 310 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 310 I C 2.483 178.628 176.117 0.047 0.000 1.102 310 I CA 0.826 62.139 61.300 0.022 0.000 1.385 310 I CB -0.190 37.806 38.000 -0.008 0.000 1.064 310 I HN 0.224 nan 8.210 nan 0.000 0.414 311 L N 1.373 122.633 121.223 0.062 0.000 2.042 311 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 311 L C 2.340 179.331 176.870 0.202 0.000 1.076 311 L CA 2.210 57.133 54.840 0.137 0.000 0.749 311 L CB -1.276 40.845 42.059 0.104 0.000 0.893 311 L HN 0.207 nan 8.230 nan 0.000 0.432 312 G N -1.102 107.791 108.800 0.155 0.000 2.514 312 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 312 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 312 G C 1.704 176.613 174.900 0.015 0.000 1.198 312 G CA 1.259 46.441 45.100 0.137 0.000 0.780 312 G HN 0.379 nan 8.290 nan 0.000 0.565 313 V N 0.402 120.306 119.914 -0.016 0.000 2.407 313 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 313 V C 2.966 178.957 176.094 -0.172 0.000 1.055 313 V CA 2.131 64.344 62.300 -0.144 0.000 1.049 313 V CB -0.336 31.343 31.823 -0.239 0.000 0.662 313 V HN 0.191 nan 8.190 nan 0.000 0.455 314 V N -0.294 119.580 119.914 -0.066 0.000 2.282 314 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 314 V C 2.270 178.331 176.094 -0.055 0.000 1.057 314 V CA 2.875 65.166 62.300 -0.016 0.000 1.032 314 V CB -1.000 30.903 31.823 0.133 0.000 0.645 314 V HN 0.784 nan 8.190 nan 0.000 0.447 315 Y N 1.256 121.407 120.300 -0.249 0.000 2.145 315 Y HA -0.186 4.363 4.550 -0.000 0.000 0.286 315 Y C 2.674 178.351 175.900 -0.372 0.000 1.145 315 Y CA 1.662 59.477 58.100 -0.475 0.000 1.148 315 Y CB -0.287 37.435 38.460 -1.231 0.000 0.981 315 Y HN 0.114 nan 8.280 nan 0.000 0.507 316 R N -0.669 119.588 120.500 -0.406 0.000 2.193 316 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 316 R C 1.973 178.065 176.300 -0.348 0.000 1.110 316 R CA 1.269 57.140 56.100 -0.382 0.000 0.988 316 R CB -0.292 29.850 30.300 -0.263 0.000 0.871 316 R HN 0.237 nan 8.270 nan 0.000 0.458 317 S N 0.813 116.324 115.700 -0.315 0.000 2.558 317 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 317 S C 1.750 176.330 174.600 -0.034 0.000 0.975 317 S CA 0.133 58.185 58.200 -0.247 0.000 0.912 317 S CB 0.076 63.124 63.200 -0.253 0.000 0.776 317 S HN 0.211 nan 8.310 nan 0.000 0.526 318 L N 1.859 123.006 121.223 -0.126 0.000 2.042 318 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 318 L C 1.943 178.803 176.870 -0.016 0.000 1.076 318 L CA 1.290 56.076 54.840 -0.089 0.000 0.749 318 L CB -0.575 41.352 42.059 -0.220 0.000 0.893 318 L HN 0.360 nan 8.230 nan 0.000 0.432 319 S N -1.603 114.107 115.700 0.018 0.000 2.679 319 S HA 0.259 4.729 4.470 -0.000 0.000 0.233 319 S C -0.083 174.366 174.600 -0.252 0.000 0.951 319 S CA -0.503 57.630 58.200 -0.112 0.000 0.973 319 S CB -0.403 62.675 63.200 -0.203 0.000 0.778 319 S HN 0.043 nan 8.310 nan 0.000 0.477 320 F N 1.174 121.058 119.950 -0.110 0.000 2.561 320 F HA 0.542 5.069 4.527 -0.000 0.000 0.321 320 F C 0.254 176.006 175.800 -0.080 0.000 1.065 320 F CA -1.103 56.840 58.000 -0.094 0.000 0.934 320 F CB 1.287 40.220 39.000 -0.111 0.000 1.215 320 F HN -0.062 nan 8.300 nan 0.000 0.471 321 E N 1.750 122.015 120.200 0.108 0.000 2.055 321 E HA 0.203 4.552 4.350 -0.000 0.000 0.274 321 E C -1.001 175.620 176.600 0.036 0.000 0.949 321 E CA -0.193 56.231 56.400 0.040 0.000 0.775 321 E CB 0.844 30.548 29.700 0.006 0.000 1.097 321 E HN 0.532 nan 8.360 nan 0.000 0.404 322 D N 2.423 122.830 120.400 0.012 0.000 2.699 322 D HA -0.205 4.435 4.640 -0.000 0.000 0.239 322 D C -0.319 175.966 176.300 -0.024 0.000 1.136 322 D CA 1.187 55.181 54.000 -0.011 0.000 0.668 322 D CB -0.849 39.945 40.800 -0.010 0.000 1.060 322 D HN 0.513 nan 8.370 nan 0.000 0.429 323 E N -0.710 119.466 120.200 -0.040 0.000 2.352 323 E HA 0.504 4.854 4.350 -0.000 0.000 0.280 323 E C -0.818 175.653 176.600 -0.215 0.000 0.930 323 E CA -0.721 55.620 56.400 -0.098 0.000 0.765 323 E CB 1.739 31.415 29.700 -0.039 0.000 1.219 323 E HN -0.015 nan 8.360 nan 0.000 0.434 324 L N 2.771 123.810 121.223 -0.306 0.000 2.319 324 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 324 L C -0.617 175.899 176.870 -0.590 0.000 1.005 324 L CA -0.911 53.641 54.840 -0.479 0.000 0.828 324 L CB 1.722 43.445 42.059 -0.560 0.000 1.227 324 L HN 0.281 nan 8.230 nan 0.000 0.415 325 V N 4.376 123.918 119.914 -0.621 0.000 2.267 325 V HA 0.037 4.157 4.120 -0.000 0.000 0.254 325 V C 0.458 176.327 176.094 -0.374 0.000 1.144 325 V CA -0.076 61.902 62.300 -0.536 0.000 0.992 325 V CB -0.126 31.289 31.823 -0.680 0.000 1.199 325 V HN 0.629 nan 8.190 nan 0.000 0.493 326 Y N 2.748 122.977 120.300 -0.118 0.000 2.314 326 Y HA 0.317 4.867 4.550 -0.000 0.000 0.293 326 Y C 1.298 177.180 175.900 -0.031 0.000 1.129 326 Y CA 0.974 59.058 58.100 -0.027 0.000 1.201 326 Y CB 0.245 38.765 38.460 0.101 0.000 0.999 326 Y HN 0.651 nan 8.280 nan 0.000 0.541 327 A N -1.410 121.474 122.820 0.107 0.000 2.586 327 A HA 0.356 4.676 4.320 -0.000 0.000 0.291 327 A C -0.055 177.545 177.584 0.025 0.000 1.062 327 A CA -0.440 51.606 52.037 0.015 0.000 0.666 327 A CB 0.120 19.147 19.000 0.044 0.000 1.281 327 A HN -0.041 nan 8.150 nan 0.000 0.421 328 D N 0.669 121.074 120.400 0.008 0.000 2.190 328 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 328 D C 0.755 177.155 176.300 0.167 0.000 0.992 328 D CA 2.238 56.299 54.000 0.102 0.000 0.854 328 D CB 0.123 41.050 40.800 0.212 0.000 0.936 328 D HN 0.669 nan 8.370 nan 0.000 0.462 329 D N -1.789 118.765 120.400 0.257 0.000 2.463 329 D HA -0.049 4.591 4.640 -0.000 0.000 0.224 329 D C -0.628 175.838 176.300 0.277 0.000 1.174 329 D CA -0.582 53.556 54.000 0.230 0.000 0.829 329 D CB -0.588 40.355 40.800 0.238 0.000 0.993 329 D HN 0.109 nan 8.370 nan 0.000 0.497 330 Y N 0.611 120.949 120.300 0.064 0.000 2.301 330 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 330 Y C -1.696 174.231 175.900 0.046 0.000 1.158 330 Y CA -0.996 57.139 58.100 0.060 0.000 1.266 330 Y CB 0.592 39.098 38.460 0.076 0.000 1.153 330 Y HN -0.084 nan 8.280 nan 0.000 0.453 331 I N 6.414 126.824 120.570 -0.266 0.000 2.382 331 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 331 I C -0.547 175.372 176.117 -0.330 0.000 1.002 331 I CA -0.662 60.469 61.300 -0.281 0.000 1.135 331 I CB 1.485 39.347 38.000 -0.230 0.000 1.288 331 I HN 0.454 nan 8.210 nan 0.000 0.448 332 M N 6.234 125.668 119.600 -0.276 0.000 2.113 332 M HA 0.263 4.743 4.480 -0.000 0.000 0.352 332 M C -0.586 175.635 176.300 -0.132 0.000 1.170 332 M CA -0.610 54.573 55.300 -0.194 0.000 1.053 332 M CB 1.015 33.589 32.600 -0.043 0.000 1.601 332 M HN 0.493 nan 8.290 nan 0.000 0.459 333 D N 1.684 122.024 120.400 -0.100 0.000 2.440 333 D HA 0.126 4.766 4.640 -0.000 0.000 0.258 333 D C 0.596 176.872 176.300 -0.041 0.000 1.092 333 D CA -0.561 53.401 54.000 -0.062 0.000 1.016 333 D CB 0.800 41.573 40.800 -0.045 0.000 1.141 333 D HN 0.721 nan 8.370 nan 0.000 0.552 334 E N -0.143 120.040 120.200 -0.029 0.000 2.086 334 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 334 E C 0.850 177.442 176.600 -0.013 0.000 1.012 334 E CA 1.878 58.267 56.400 -0.019 0.000 0.812 334 E CB 0.001 29.692 29.700 -0.015 0.000 0.743 334 E HN 0.384 nan 8.360 nan 0.000 0.453 335 D N 0.181 120.573 120.400 -0.013 0.000 2.092 335 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 335 D C 2.120 178.417 176.300 -0.005 0.000 0.994 335 D CA 1.329 55.325 54.000 -0.007 0.000 0.828 335 D CB -0.384 40.412 40.800 -0.006 0.000 0.963 335 D HN 0.343 nan 8.370 nan 0.000 0.450 336 Q N 0.160 119.950 119.800 -0.016 0.000 2.135 336 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 336 Q C 2.282 178.283 176.000 0.003 0.000 0.981 336 Q CA 1.281 57.075 55.803 -0.014 0.000 0.856 336 Q CB -0.035 28.669 28.738 -0.057 0.000 0.902 336 Q HN 0.112 nan 8.270 nan 0.000 0.425 337 S N 0.666 116.365 115.700 -0.002 0.000 2.382 337 S HA -0.148 4.321 4.470 -0.000 0.000 0.228 337 S C 1.672 176.280 174.600 0.015 0.000 1.027 337 S CA 1.085 59.292 58.200 0.012 0.000 0.991 337 S CB -0.075 63.127 63.200 0.003 0.000 0.823 337 S HN 0.284 nan 8.310 nan 0.000 0.469 338 K N 0.831 121.237 120.400 0.011 0.000 2.057 338 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 338 K C 1.889 178.504 176.600 0.025 0.000 1.049 338 K CA 1.090 57.387 56.287 0.016 0.000 0.931 338 K CB -0.352 32.155 32.500 0.011 0.000 0.714 338 K HN 0.323 nan 8.250 nan 0.000 0.440 339 L N -0.025 121.214 121.223 0.026 0.000 2.291 339 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 339 L C 2.240 179.137 176.870 0.045 0.000 1.120 339 L CA 0.610 55.470 54.840 0.034 0.000 0.799 339 L CB -0.312 41.767 42.059 0.033 0.000 0.925 339 L HN 0.141 nan 8.230 nan 0.000 0.446 340 A N -0.224 122.626 122.820 0.050 0.000 2.208 340 A HA 0.280 4.599 4.320 -0.000 0.000 0.209 340 A C 1.815 179.442 177.584 0.072 0.000 1.161 340 A CA 0.700 52.774 52.037 0.062 0.000 0.782 340 A CB -0.429 18.608 19.000 0.063 0.000 0.816 340 A HN 0.481 nan 8.150 nan 0.000 0.477 341 G N -1.070 107.768 108.800 0.063 0.000 2.160 341 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.251 341 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.251 341 G C 0.381 175.325 174.900 0.074 0.000 1.008 341 G CA 0.529 45.679 45.100 0.084 0.000 0.724 341 G HN 0.607 nan 8.290 nan 0.000 0.514 342 L N -0.506 120.725 121.223 0.013 0.000 3.066 342 L HA 0.357 4.696 4.340 -0.000 0.000 0.265 342 L C 2.229 179.068 176.870 -0.051 0.000 1.232 342 L CA -0.342 54.455 54.840 -0.072 0.000 1.031 342 L CB 0.198 42.220 42.059 -0.062 0.000 1.379 342 L HN 0.225 nan 8.230 nan 0.000 0.563 343 L N 0.624 121.837 121.223 -0.017 0.000 1.989 343 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 343 L C 2.012 178.868 176.870 -0.024 0.000 1.071 343 L CA 2.134 56.966 54.840 -0.013 0.000 0.749 343 L CB -0.355 41.704 42.059 -0.000 0.000 0.890 343 L HN 0.269 nan 8.230 nan 0.000 0.431 344 D N -0.553 119.833 120.400 -0.023 0.000 2.123 344 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 344 D C 2.200 178.473 176.300 -0.045 0.000 0.992 344 D CA 1.549 55.535 54.000 -0.023 0.000 0.833 344 D CB -0.329 40.470 40.800 -0.002 0.000 0.954 344 D HN 0.326 nan 8.370 nan 0.000 0.455 345 L N 1.340 122.510 121.223 -0.089 0.000 2.023 345 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 345 L C 1.646 178.482 176.870 -0.057 0.000 1.073 345 L CA 1.601 56.377 54.840 -0.105 0.000 0.745 345 L CB -0.918 41.005 42.059 -0.228 0.000 0.900 345 L HN -0.156 nan 8.230 nan 0.000 0.435 346 N N 0.290 118.967 118.700 -0.038 0.000 2.149 346 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 346 N C 1.620 177.111 175.510 -0.031 0.000 1.019 346 N CA 1.193 54.238 53.050 -0.010 0.000 0.857 346 N CB -0.516 37.979 38.487 0.013 0.000 0.997 346 N HN 0.391 nan 8.380 nan 0.000 0.426 347 N N 0.967 119.648 118.700 -0.031 0.000 2.069 347 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 347 N C 1.613 177.102 175.510 -0.035 0.000 1.031 347 N CA 1.415 54.446 53.050 -0.031 0.000 0.852 347 N CB -0.557 37.915 38.487 -0.025 0.000 1.018 347 N HN 0.262 nan 8.380 nan 0.000 0.423 348 A N 0.890 123.689 122.820 -0.035 0.000 1.933 348 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 348 A C 2.349 179.909 177.584 -0.039 0.000 1.175 348 A CA 0.968 52.983 52.037 -0.036 0.000 0.628 348 A CB -0.669 18.310 19.000 -0.034 0.000 0.814 348 A HN 0.269 nan 8.150 nan 0.000 0.444 349 I N -0.347 120.201 120.570 -0.037 0.000 2.286 349 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 349 I C 2.238 178.326 176.117 -0.048 0.000 1.115 349 I CA 0.944 62.222 61.300 -0.038 0.000 1.392 349 I CB -0.271 37.707 38.000 -0.037 0.000 1.065 349 I HN 0.288 nan 8.210 nan 0.000 0.418 350 L N 0.080 121.272 121.223 -0.053 0.000 2.141 350 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 350 L C 2.630 179.472 176.870 -0.048 0.000 1.094 350 L CA 1.208 56.017 54.840 -0.052 0.000 0.763 350 L CB -0.549 41.480 42.059 -0.049 0.000 0.908 350 L HN 0.378 nan 8.230 nan 0.000 0.437 351 Q N 0.439 120.208 119.800 -0.051 0.000 2.084 351 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 351 Q C 2.385 178.329 176.000 -0.092 0.000 0.978 351 Q CA 1.393 57.159 55.803 -0.062 0.000 0.844 351 Q CB 0.017 28.721 28.738 -0.057 0.000 0.898 351 Q HN 0.507 nan 8.270 nan 0.000 0.426 352 L N -0.387 120.781 121.223 -0.092 0.000 2.017 352 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 352 L C 2.413 179.220 176.870 -0.104 0.000 1.073 352 L CA 1.013 55.767 54.840 -0.144 0.000 0.745 352 L CB -0.487 41.545 42.059 -0.045 0.000 0.894 352 L HN 0.147 nan 8.230 nan 0.000 0.432 353 V N 0.103 120.014 119.914 -0.005 0.000 2.282 353 V HA -0.375 3.744 4.120 -0.000 0.000 0.249 353 V C 2.540 178.644 176.094 0.017 0.000 1.057 353 V CA 2.231 64.557 62.300 0.044 0.000 1.032 353 V CB -0.654 31.168 31.823 -0.003 0.000 0.645 353 V HN 0.467 nan 8.190 nan 0.000 0.447 354 K N 0.109 120.492 120.400 -0.028 0.000 2.074 354 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 354 K C 2.320 178.892 176.600 -0.045 0.000 1.048 354 K CA 1.943 58.211 56.287 -0.031 0.000 0.926 354 K CB -0.190 32.285 32.500 -0.042 0.000 0.713 354 K HN 0.371 nan 8.250 nan 0.000 0.444 355 K N -0.596 119.735 120.400 -0.115 0.000 2.001 355 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 355 K C 2.103 178.651 176.600 -0.086 0.000 1.048 355 K CA 1.594 57.784 56.287 -0.163 0.000 0.932 355 K CB -0.154 32.157 32.500 -0.314 0.000 0.715 355 K HN 0.168 nan 8.250 nan 0.000 0.437 356 Y N 1.363 121.668 120.300 0.009 0.000 2.352 356 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 356 Y C 2.144 178.054 175.900 0.017 0.000 1.136 356 Y CA 0.890 59.004 58.100 0.023 0.000 1.227 356 Y CB -0.189 38.297 38.460 0.044 0.000 0.991 356 Y HN 0.027 nan 8.280 nan 0.000 0.545 357 K N -0.271 120.216 120.400 0.145 0.000 2.032 357 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 357 K C 2.194 178.830 176.600 0.059 0.000 1.048 357 K CA 1.753 58.086 56.287 0.075 0.000 0.927 357 K CB -0.295 32.226 32.500 0.036 0.000 0.712 357 K HN 0.195 nan 8.250 nan 0.000 0.441 358 S N 1.099 116.826 115.700 0.045 0.000 2.400 358 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 358 S C 1.796 176.422 174.600 0.044 0.000 1.025 358 S CA 1.392 59.611 58.200 0.031 0.000 0.993 358 S CB -0.103 63.103 63.200 0.011 0.000 0.808 358 S HN 0.281 nan 8.310 nan 0.000 0.478 359 M N 0.445 120.087 119.600 0.070 0.000 2.541 359 M HA 0.159 4.639 4.480 -0.000 0.000 0.252 359 M C -0.146 176.194 176.300 0.067 0.000 1.125 359 M CA 0.418 55.758 55.300 0.068 0.000 1.091 359 M CB -0.089 32.572 32.600 0.101 0.000 1.420 359 M HN 0.001 nan 8.290 nan 0.000 0.486 360 K N 1.227 121.676 120.400 0.083 0.000 3.372 360 K HA -0.150 4.170 4.320 -0.000 0.000 0.272 360 K C -0.682 175.977 176.600 0.098 0.000 1.037 360 K CA -0.169 56.168 56.287 0.083 0.000 0.777 360 K CB -2.124 30.424 32.500 0.080 0.000 1.347 360 K HN 0.208 nan 8.250 nan 0.000 0.460 361 L N 1.766 123.058 121.223 0.114 0.000 2.525 361 L HA 0.000 4.340 4.340 -0.000 0.000 0.278 361 L C 0.459 177.418 176.870 0.148 0.000 1.218 361 L CA 1.072 55.973 54.840 0.102 0.000 0.878 361 L CB 0.409 42.493 42.059 0.042 0.000 1.127 361 L HN 0.190 nan 8.230 nan 0.000 0.492 362 E N 3.429 123.712 120.200 0.137 0.000 2.221 362 E HA 0.193 4.543 4.350 -0.000 0.000 0.268 362 E C 0.126 176.778 176.600 0.087 0.000 0.933 362 E CA -0.765 55.735 56.400 0.167 0.000 0.809 362 E CB 1.743 31.575 29.700 0.221 0.000 1.190 362 E HN 0.519 nan 8.360 nan 0.000 0.406 363 K N 1.297 121.753 120.400 0.093 0.000 2.074 363 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 363 K C 1.191 177.724 176.600 -0.111 0.000 1.048 363 K CA 1.802 58.064 56.287 -0.043 0.000 0.926 363 K CB 0.138 32.671 32.500 0.055 0.000 0.713 363 K HN 0.379 nan 8.250 nan 0.000 0.444 364 E N 0.446 120.536 120.200 -0.183 0.000 2.204 364 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 364 E C 1.637 177.951 176.600 -0.476 0.000 0.990 364 E CA 1.479 57.611 56.400 -0.446 0.000 0.821 364 E CB 0.059 29.242 29.700 -0.862 0.000 0.750 364 E HN 0.452 nan 8.360 nan 0.000 0.477 365 E N -0.406 119.607 120.200 -0.312 0.000 2.086 365 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 365 E C 1.747 178.233 176.600 -0.191 0.000 0.975 365 E CA 0.509 56.781 56.400 -0.213 0.000 0.813 365 E CB -0.208 29.450 29.700 -0.069 0.000 0.768 365 E HN 0.250 nan 8.360 nan 0.000 0.457 366 F N 2.253 121.992 119.950 -0.353 0.000 2.091 366 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 366 F C 2.162 177.762 175.800 -0.334 0.000 1.103 366 F CA 1.728 59.462 58.000 -0.443 0.000 1.228 366 F CB -0.530 37.987 39.000 -0.805 0.000 0.984 366 F HN -0.068 nan 8.300 nan 0.000 0.477 367 V N -2.192 117.304 119.914 -0.696 0.000 2.488 367 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 367 V C 2.022 177.932 176.094 -0.306 0.000 1.046 367 V CA 2.127 64.047 62.300 -0.634 0.000 1.053 367 V CB -1.457 30.173 31.823 -0.322 0.000 0.679 367 V HN 0.425 nan 8.190 nan 0.000 0.458 368 T N 1.118 115.516 114.554 -0.259 0.000 2.737 368 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 368 T C 1.962 176.586 174.700 -0.128 0.000 1.038 368 T CA 1.999 64.001 62.100 -0.164 0.000 1.144 368 T CB -0.370 68.395 68.868 -0.171 0.000 0.866 368 T HN 0.373 nan 8.240 nan 0.000 0.434 369 L N 0.545 121.669 121.223 -0.165 0.000 2.012 369 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 369 L C 2.812 179.612 176.870 -0.116 0.000 1.073 369 L CA 1.534 56.304 54.840 -0.117 0.000 0.748 369 L CB -0.422 41.571 42.059 -0.110 0.000 0.891 369 L HN 0.247 nan 8.230 nan 0.000 0.431 370 K N -0.398 119.860 120.400 -0.236 0.000 2.074 370 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 370 K C 2.094 178.755 176.600 0.101 0.000 1.048 370 K CA 1.586 57.770 56.287 -0.172 0.000 0.926 370 K CB -0.175 32.051 32.500 -0.456 0.000 0.713 370 K HN 0.336 nan 8.250 nan 0.000 0.444 371 A N 1.472 124.366 122.820 0.123 0.000 1.865 371 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 371 A C 2.104 179.703 177.584 0.026 0.000 1.191 371 A CA 1.542 53.627 52.037 0.081 0.000 0.623 371 A CB -0.667 18.312 19.000 -0.035 0.000 0.826 371 A HN 0.241 nan 8.150 nan 0.000 0.444 372 I N -0.183 120.388 120.570 0.001 0.000 2.208 372 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 372 I C 2.959 179.084 176.117 0.013 0.000 1.097 372 I CA 1.119 62.418 61.300 -0.002 0.000 1.363 372 I CB -0.356 37.631 38.000 -0.021 0.000 1.051 372 I HN 0.386 nan 8.210 nan 0.000 0.413 373 A N 0.564 123.395 122.820 0.019 0.000 1.940 373 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 373 A C 2.234 179.852 177.584 0.057 0.000 1.176 373 A CA 1.513 53.567 52.037 0.028 0.000 0.631 373 A CB -0.731 18.279 19.000 0.018 0.000 0.814 373 A HN 0.381 nan 8.150 nan 0.000 0.446 374 L N -0.318 120.956 121.223 0.085 0.000 2.017 374 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 374 L C 2.584 179.518 176.870 0.105 0.000 1.073 374 L CA 2.366 57.270 54.840 0.107 0.000 0.745 374 L CB -0.877 41.231 42.059 0.081 0.000 0.894 374 L HN 0.329 nan 8.230 nan 0.000 0.432 375 A N -1.253 121.612 122.820 0.076 0.000 2.072 375 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 375 A C 1.723 179.338 177.584 0.053 0.000 1.156 375 A CA 1.005 53.089 52.037 0.078 0.000 0.701 375 A CB -0.616 18.418 19.000 0.057 0.000 0.816 375 A HN 0.543 nan 8.150 nan 0.000 0.458 376 N N 0.015 118.736 118.700 0.035 0.000 2.376 376 N HA 0.031 4.771 4.740 -0.000 0.000 0.249 376 N C 1.004 176.529 175.510 0.025 0.000 1.140 376 N CA 0.656 53.717 53.050 0.018 0.000 0.870 376 N CB -0.055 38.428 38.487 -0.007 0.000 1.124 376 N HN 0.312 nan 8.380 nan 0.000 0.505 377 S N -1.185 114.542 115.700 0.046 0.000 2.562 377 S HA 0.007 4.476 4.470 -0.000 0.000 0.221 377 S C -0.007 174.618 174.600 0.042 0.000 0.975 377 S CA -0.153 58.078 58.200 0.051 0.000 0.918 377 S CB -0.037 63.213 63.200 0.083 0.000 0.772 377 S HN 0.265 nan 8.310 nan 0.000 0.531 378 D N 1.667 122.086 120.400 0.032 0.000 2.705 378 D HA -0.133 4.507 4.640 -0.000 0.000 0.240 378 D C -0.205 176.105 176.300 0.017 0.000 1.137 378 D CA 0.929 54.938 54.000 0.017 0.000 0.677 378 D CB -1.606 39.199 40.800 0.008 0.000 1.049 378 D HN 0.528 nan 8.370 nan 0.000 0.427 379 S N -0.571 115.146 115.700 0.029 0.000 2.580 379 S HA 0.325 4.795 4.470 -0.000 0.000 0.274 379 S C 1.337 175.911 174.600 -0.043 0.000 1.329 379 S CA -0.339 57.876 58.200 0.026 0.000 1.036 379 S CB 1.309 64.551 63.200 0.071 0.000 0.919 379 S HN 0.281 nan 8.310 nan 0.000 0.515 380 M N 2.988 122.503 119.600 -0.142 0.000 2.288 380 M HA 0.087 4.567 4.480 -0.000 0.000 0.266 380 M C 0.381 176.443 176.300 -0.397 0.000 1.072 380 M CA 1.345 56.446 55.300 -0.331 0.000 1.132 380 M CB 0.057 32.337 32.600 -0.534 0.000 1.386 380 M HN 0.678 nan 8.290 nan 0.000 0.432 381 H N 1.005 120.090 119.070 0.025 0.000 2.483 381 H HA 0.281 4.837 4.556 -0.000 0.000 0.224 381 H C -0.643 174.693 175.328 0.014 0.000 1.690 381 H CA -0.400 55.659 56.048 0.018 0.000 1.217 381 H CB -0.522 29.252 29.762 0.019 0.000 1.619 381 H HN 0.142 nan 8.280 nan 0.000 0.528 382 I N 1.175 121.782 120.570 0.062 0.000 2.428 382 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 382 I C 1.415 177.552 176.117 0.033 0.000 1.019 382 I CA 0.055 61.378 61.300 0.039 0.000 1.351 382 I CB 1.518 39.528 38.000 0.016 0.000 1.412 382 I HN 0.380 nan 8.210 nan 0.000 0.513 383 E N 2.459 122.671 120.200 0.019 0.000 2.075 383 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 383 E C -0.063 176.535 176.600 -0.002 0.000 0.969 383 E CA 0.737 57.142 56.400 0.009 0.000 0.815 383 E CB 0.376 30.074 29.700 -0.003 0.000 0.776 383 E HN 0.494 nan 8.360 nan 0.000 0.457 384 D N 0.652 121.046 120.400 -0.011 0.000 2.460 384 D HA 0.099 4.739 4.640 -0.000 0.000 0.268 384 D C 0.720 177.014 176.300 -0.011 0.000 1.153 384 D CA -0.148 53.843 54.000 -0.015 0.000 0.929 384 D CB 1.318 42.102 40.800 -0.027 0.000 1.015 384 D HN -0.177 nan 8.370 nan 0.000 0.502 385 V N 2.881 122.792 119.914 -0.004 0.000 2.490 385 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 385 V C 1.981 178.074 176.094 -0.001 0.000 1.061 385 V CA 1.632 63.931 62.300 -0.001 0.000 1.064 385 V CB -0.183 31.640 31.823 0.000 0.000 0.670 385 V HN 0.401 nan 8.190 nan 0.000 0.461 386 E N 0.446 120.644 120.200 -0.003 0.000 2.072 386 E HA -0.036 4.313 4.350 -0.000 0.000 0.190 386 E C 2.293 178.891 176.600 -0.003 0.000 0.982 386 E CA 1.237 57.636 56.400 -0.002 0.000 0.803 386 E CB -0.464 29.234 29.700 -0.003 0.000 0.755 386 E HN 0.566 nan 8.360 nan 0.000 0.453 387 A N 0.505 123.319 122.820 -0.010 0.000 1.930 387 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 387 A C 2.381 179.958 177.584 -0.011 0.000 1.175 387 A CA 1.067 53.095 52.037 -0.016 0.000 0.627 387 A CB -0.449 18.533 19.000 -0.030 0.000 0.815 387 A HN 0.141 nan 8.150 nan 0.000 0.443 388 V N 0.030 119.939 119.914 -0.008 0.000 2.453 388 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 388 V C 2.693 178.796 176.094 0.016 0.000 1.048 388 V CA 2.128 64.430 62.300 0.005 0.000 1.049 388 V CB -0.710 31.117 31.823 0.007 0.000 0.672 388 V HN 0.778 nan 8.190 nan 0.000 0.457 389 Q N 1.423 121.231 119.800 0.012 0.000 2.096 389 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 389 Q C 2.066 178.080 176.000 0.022 0.000 0.982 389 Q CA 2.391 58.204 55.803 0.018 0.000 0.850 389 Q CB -0.369 28.377 28.738 0.014 0.000 0.901 389 Q HN 0.510 nan 8.270 nan 0.000 0.422 390 K N -0.062 120.347 120.400 0.014 0.000 2.057 390 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 390 K C 1.821 178.432 176.600 0.017 0.000 1.050 390 K CA 1.328 57.623 56.287 0.013 0.000 0.935 390 K CB -0.772 31.730 32.500 0.003 0.000 0.715 390 K HN 0.356 nan 8.250 nan 0.000 0.439 391 L N 1.323 122.556 121.223 0.017 0.000 2.127 391 L HA -0.149 4.190 4.340 -0.000 0.000 0.211 391 L C 2.029 178.918 176.870 0.032 0.000 1.089 391 L CA 1.754 56.608 54.840 0.023 0.000 0.757 391 L CB -0.514 41.568 42.059 0.038 0.000 0.899 391 L HN 0.348 nan 8.230 nan 0.000 0.434 392 Q N -1.056 118.767 119.800 0.037 0.000 2.079 392 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 392 Q C 1.863 177.910 176.000 0.079 0.000 0.974 392 Q CA 1.788 57.618 55.803 0.045 0.000 0.840 392 Q CB -0.140 28.618 28.738 0.034 0.000 0.898 392 Q HN 0.544 nan 8.270 nan 0.000 0.430 393 D N -0.388 120.056 120.400 0.074 0.000 2.149 393 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 393 D C 1.765 178.108 176.300 0.072 0.000 0.972 393 D CA 0.614 54.671 54.000 0.094 0.000 0.835 393 D CB 0.256 41.090 40.800 0.057 0.000 0.966 393 D HN -0.032 nan 8.370 nan 0.000 0.476 394 V N 0.381 120.320 119.914 0.041 0.000 2.358 394 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 394 V C 2.474 178.586 176.094 0.030 0.000 1.047 394 V CA 1.181 63.494 62.300 0.021 0.000 1.035 394 V CB -0.396 31.429 31.823 0.003 0.000 0.658 394 V HN 0.299 nan 8.190 nan 0.000 0.452 395 L N -0.875 120.372 121.223 0.040 0.000 2.156 395 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 395 L C 2.483 179.410 176.870 0.094 0.000 1.095 395 L CA 1.666 56.528 54.840 0.036 0.000 0.770 395 L CB -0.732 41.336 42.059 0.015 0.000 0.914 395 L HN 0.493 nan 8.230 nan 0.000 0.439 396 H N 0.183 119.252 119.070 -0.001 0.000 2.293 396 H HA -0.242 4.314 4.556 -0.000 0.000 0.300 396 H C 2.274 177.612 175.328 0.016 0.000 1.082 396 H CA 1.774 57.827 56.048 0.008 0.000 1.308 396 H CB 0.301 30.070 29.762 0.011 0.000 1.375 396 H HN 0.312 nan 8.280 nan 0.000 0.495 397 E N 0.258 120.464 120.200 0.011 0.000 2.130 397 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 397 E C 2.261 178.864 176.600 0.004 0.000 0.998 397 E CA 0.943 57.304 56.400 -0.065 0.000 0.806 397 E CB -0.145 29.528 29.700 -0.044 0.000 0.738 397 E HN 0.579 nan 8.360 nan 0.000 0.459 398 A N 0.873 123.714 122.820 0.034 0.000 1.902 398 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 398 A C 2.117 179.748 177.584 0.077 0.000 1.181 398 A CA 1.325 53.389 52.037 0.044 0.000 0.623 398 A CB -0.629 18.380 19.000 0.014 0.000 0.818 398 A HN 0.379 nan 8.150 nan 0.000 0.443 399 L N -0.552 120.724 121.223 0.089 0.000 2.017 399 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 399 L C 2.480 179.446 176.870 0.161 0.000 1.073 399 L CA 2.669 57.584 54.840 0.125 0.000 0.745 399 L CB -0.825 41.317 42.059 0.138 0.000 0.894 399 L HN 0.481 nan 8.230 nan 0.000 0.432 400 Q N -0.109 119.758 119.800 0.113 0.000 1.998 400 Q HA -0.265 4.075 4.340 -0.000 0.000 0.209 400 Q C 1.873 177.917 176.000 0.073 0.000 1.002 400 Q CA 2.580 58.417 55.803 0.057 0.000 0.858 400 Q CB -0.404 28.292 28.738 -0.071 0.000 0.932 400 Q HN 0.574 nan 8.270 nan 0.000 0.416 401 D N -1.256 119.187 120.400 0.071 0.000 2.178 401 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 401 D C 1.518 177.889 176.300 0.119 0.000 0.980 401 D CA 0.955 55.002 54.000 0.078 0.000 0.842 401 D CB -0.354 40.490 40.800 0.074 0.000 0.948 401 D HN 0.384 nan 8.370 nan 0.000 0.472 402 Y N 1.809 122.136 120.300 0.045 0.000 2.163 402 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 402 Y C 1.930 177.896 175.900 0.109 0.000 1.136 402 Y CA 1.360 59.496 58.100 0.061 0.000 1.147 402 Y CB 0.146 38.605 38.460 -0.002 0.000 0.987 402 Y HN -0.169 nan 8.280 nan 0.000 0.509 403 E N 0.202 120.490 120.200 0.148 0.000 2.274 403 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 403 E C 2.254 178.885 176.600 0.051 0.000 0.996 403 E CA 0.877 57.342 56.400 0.109 0.000 0.840 403 E CB -0.459 29.329 29.700 0.148 0.000 0.772 403 E HN 0.587 nan 8.360 nan 0.000 0.491 404 A N 0.796 123.634 122.820 0.030 0.000 1.968 404 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 404 A C 2.310 179.884 177.584 -0.017 0.000 1.169 404 A CA 1.596 53.641 52.037 0.014 0.000 0.638 404 A CB -0.418 18.593 19.000 0.018 0.000 0.812 404 A HN 0.318 nan 8.150 nan 0.000 0.446 405 G N -1.817 106.951 108.800 -0.054 0.000 2.641 405 G HA2 0.090 4.050 3.960 -0.000 0.000 0.207 405 G HA3 0.090 4.050 3.960 -0.000 0.000 0.207 405 G C 1.495 176.310 174.900 -0.141 0.000 1.137 405 G CA 0.872 45.929 45.100 -0.071 0.000 0.824 405 G HN 0.447 nan 8.290 nan 0.000 0.547 406 Q N 0.004 119.643 119.800 -0.269 0.000 2.408 406 Q HA 0.121 4.461 4.340 -0.000 0.000 0.205 406 Q C 0.178 175.846 176.000 -0.553 0.000 0.919 406 Q CA 0.444 55.994 55.803 -0.421 0.000 0.932 406 Q CB 0.109 28.417 28.738 -0.716 0.000 1.058 406 Q HN 0.496 nan 8.270 nan 0.000 0.517 407 H N -0.750 118.240 119.070 -0.135 0.000 2.947 407 H HA 0.168 4.724 4.556 -0.000 0.000 0.222 407 H C 0.043 175.352 175.328 -0.032 0.000 1.414 407 H CA -0.054 55.958 56.048 -0.060 0.000 1.224 407 H CB 0.122 29.864 29.762 -0.034 0.000 2.100 407 H HN 0.244 nan 8.280 nan 0.000 0.524 408 M N 0.929 120.542 119.600 0.022 0.000 2.319 408 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 408 M C 2.298 178.620 176.300 0.037 0.000 1.068 408 M CA 1.433 56.747 55.300 0.022 0.000 1.118 408 M CB 0.247 32.844 32.600 -0.005 0.000 1.395 408 M HN 0.282 nan 8.290 nan 0.000 0.435 409 E N -0.134 120.092 120.200 0.043 0.000 2.333 409 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 409 E C -0.366 176.269 176.600 0.058 0.000 1.007 409 E CA 1.122 57.550 56.400 0.046 0.000 0.845 409 E CB -0.426 29.303 29.700 0.048 0.000 0.766 409 E HN 0.376 nan 8.360 nan 0.000 0.507 410 D N 1.163 121.610 120.400 0.078 0.000 2.438 410 D HA 0.181 4.821 4.640 -0.000 0.000 0.257 410 D C -1.900 174.433 176.300 0.055 0.000 1.148 410 D CA -2.593 51.443 54.000 0.061 0.000 0.902 410 D CB 1.545 42.379 40.800 0.058 0.000 1.062 410 D HN -0.165 nan 8.370 nan 0.000 0.518 411 P HA -0.064 nan 4.420 nan 0.000 0.228 411 P C 0.661 177.985 177.300 0.040 0.000 1.151 411 P CA 0.498 63.621 63.100 0.038 0.000 0.770 411 P CB 0.401 32.118 31.700 0.029 0.000 0.786 412 R N -1.087 119.436 120.500 0.039 0.000 2.543 412 R HA 0.234 4.574 4.340 -0.000 0.000 0.323 412 R C 2.177 178.501 176.300 0.040 0.000 1.002 412 R CA -0.292 55.832 56.100 0.039 0.000 1.106 412 R CB -0.008 30.311 30.300 0.032 0.000 1.280 412 R HN -0.003 nan 8.270 nan 0.000 0.549 413 R N 0.984 121.507 120.500 0.038 0.000 2.091 413 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 413 R C 1.909 178.234 176.300 0.042 0.000 1.136 413 R CA 1.790 57.902 56.100 0.021 0.000 0.959 413 R CB -0.082 30.205 30.300 -0.022 0.000 0.856 413 R HN 0.204 nan 8.270 nan 0.000 0.437 414 A N 0.131 122.993 122.820 0.069 0.000 1.883 414 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 414 A C 2.363 179.999 177.584 0.087 0.000 1.186 414 A CA 1.802 53.897 52.037 0.097 0.000 0.624 414 A CB -1.370 17.706 19.000 0.127 0.000 0.822 414 A HN 0.577 nan 8.150 nan 0.000 0.444 415 G N -0.550 108.297 108.800 0.079 0.000 2.418 415 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 415 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 415 G C 1.658 176.585 174.900 0.044 0.000 1.158 415 G CA 1.147 46.284 45.100 0.062 0.000 0.771 415 G HN 0.571 nan 8.290 nan 0.000 0.545 416 K N -0.617 119.808 120.400 0.042 0.000 2.074 416 K HA -0.079 4.240 4.320 -0.000 0.000 0.209 416 K C 2.656 179.289 176.600 0.054 0.000 1.048 416 K CA 1.347 57.656 56.287 0.037 0.000 0.926 416 K CB -0.176 32.343 32.500 0.032 0.000 0.713 416 K HN 0.211 nan 8.250 nan 0.000 0.444 417 M N 0.408 120.051 119.600 0.072 0.000 2.099 417 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 417 M C 2.154 178.510 176.300 0.092 0.000 1.067 417 M CA 1.491 56.856 55.300 0.109 0.000 1.124 417 M CB -0.764 31.890 32.600 0.090 0.000 1.353 417 M HN 0.146 nan 8.290 nan 0.000 0.410 418 L N -0.887 120.364 121.223 0.047 0.000 2.353 418 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 418 L C 2.287 179.163 176.870 0.011 0.000 1.133 418 L CA 0.756 55.602 54.840 0.010 0.000 0.798 418 L CB -0.485 41.553 42.059 -0.034 0.000 0.922 418 L HN 0.316 nan 8.230 nan 0.000 0.445 419 M N -1.033 118.579 119.600 0.018 0.000 2.556 419 M HA -0.047 4.433 4.480 -0.000 0.000 0.245 419 M C 2.054 178.347 176.300 -0.011 0.000 1.128 419 M CA 0.978 56.279 55.300 0.001 0.000 1.069 419 M CB 0.025 32.625 32.600 -0.000 0.000 1.469 419 M HN 0.307 nan 8.290 nan 0.000 0.494 420 T N -2.045 112.512 114.554 0.006 0.000 3.088 420 T HA 0.088 4.438 4.350 -0.000 0.000 0.259 420 T C 1.536 176.236 174.700 0.000 0.000 1.122 420 T CA 0.323 62.397 62.100 -0.043 0.000 1.095 420 T CB -0.270 68.557 68.868 -0.068 0.000 0.930 420 T HN 0.326 nan 8.240 nan 0.000 0.508 421 L N 0.759 122.000 121.223 0.029 0.000 2.093 421 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 421 L C -0.376 176.496 176.870 0.003 0.000 1.085 421 L CA 0.979 55.836 54.840 0.029 0.000 0.755 421 L CB -1.528 40.542 42.059 0.018 0.000 0.904 421 L HN 0.218 nan 8.230 nan 0.000 0.435 422 P HA -0.216 nan 4.420 nan 0.000 0.215 422 P C 1.788 179.075 177.300 -0.022 0.000 1.153 422 P CA 1.156 64.247 63.100 -0.016 0.000 0.853 422 P CB 0.044 31.733 31.700 -0.018 0.000 0.788 423 L N -1.092 120.111 121.223 -0.033 0.000 2.131 423 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 423 L C 2.075 178.926 176.870 -0.032 0.000 1.092 423 L CA 1.631 56.445 54.840 -0.043 0.000 0.759 423 L CB -1.504 40.511 42.059 -0.074 0.000 0.903 423 L HN -0.116 nan 8.230 nan 0.000 0.435 424 L N -0.219 120.996 121.223 -0.015 0.000 1.994 424 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 424 L C 2.768 179.626 176.870 -0.019 0.000 1.071 424 L CA 2.173 57.014 54.840 0.002 0.000 0.745 424 L CB -0.799 41.282 42.059 0.037 0.000 0.892 424 L HN 0.361 nan 8.230 nan 0.000 0.431 425 R N -0.615 119.874 120.500 -0.018 0.000 2.075 425 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 425 R C 2.396 178.678 176.300 -0.030 0.000 1.126 425 R CA 1.852 57.936 56.100 -0.027 0.000 0.963 425 R CB -0.541 29.750 30.300 -0.016 0.000 0.858 425 R HN 0.641 nan 8.270 nan 0.000 0.435 426 Q N -0.605 119.180 119.800 -0.024 0.000 2.045 426 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 426 Q C 1.336 177.319 176.000 -0.028 0.000 0.991 426 Q CA 2.553 58.342 55.803 -0.023 0.000 0.851 426 Q CB -0.210 28.515 28.738 -0.022 0.000 0.911 426 Q HN 0.396 nan 8.270 nan 0.000 0.418 427 T N -0.211 114.323 114.554 -0.034 0.000 2.942 427 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 427 T C 1.854 176.519 174.700 -0.058 0.000 1.062 427 T CA 1.026 63.102 62.100 -0.039 0.000 1.139 427 T CB -0.208 68.638 68.868 -0.036 0.000 0.883 427 T HN 0.328 nan 8.240 nan 0.000 0.468 428 S N 0.761 116.417 115.700 -0.073 0.000 2.368 428 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 428 S C 2.192 176.711 174.600 -0.134 0.000 1.029 428 S CA 1.838 59.962 58.200 -0.126 0.000 0.988 428 S CB -0.710 62.408 63.200 -0.137 0.000 0.838 428 S HN 0.499 nan 8.310 nan 0.000 0.462 429 T N 1.862 116.367 114.554 -0.082 0.000 2.746 429 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 429 T C 1.811 176.493 174.700 -0.030 0.000 1.039 429 T CA 1.529 63.598 62.100 -0.051 0.000 1.142 429 T CB -0.295 68.562 68.868 -0.017 0.000 0.866 429 T HN 0.430 nan 8.240 nan 0.000 0.444 430 K N 0.885 121.271 120.400 -0.022 0.000 2.020 430 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 430 K C 2.595 179.207 176.600 0.020 0.000 1.050 430 K CA 1.483 57.774 56.287 0.006 0.000 0.929 430 K CB -0.372 32.126 32.500 -0.004 0.000 0.714 430 K HN 0.306 nan 8.250 nan 0.000 0.443 431 A N 0.475 123.274 122.820 -0.034 0.000 1.877 431 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 431 A C 2.319 179.882 177.584 -0.035 0.000 1.186 431 A CA 1.646 53.660 52.037 -0.038 0.000 0.620 431 A CB -0.667 18.269 19.000 -0.108 0.000 0.822 431 A HN 0.113 nan 8.150 nan 0.000 0.443 432 V N -0.100 119.733 119.914 -0.136 0.000 2.295 432 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 432 V C 2.756 178.756 176.094 -0.156 0.000 1.049 432 V CA 2.353 64.524 62.300 -0.216 0.000 1.024 432 V CB -0.798 30.899 31.823 -0.211 0.000 0.648 432 V HN 0.696 nan 8.190 nan 0.000 0.447 433 Q N 0.127 119.922 119.800 -0.007 0.000 2.124 433 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 433 Q C 2.079 178.119 176.000 0.066 0.000 0.977 433 Q CA 2.295 58.138 55.803 0.067 0.000 0.850 433 Q CB -0.618 28.164 28.738 0.074 0.000 0.901 433 Q HN 0.829 nan 8.270 nan 0.000 0.429 434 H N -1.209 117.863 119.070 0.003 0.000 2.389 434 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 434 H C 1.456 176.812 175.328 0.048 0.000 1.081 434 H CA 1.634 57.696 56.048 0.024 0.000 1.345 434 H CB -0.257 29.520 29.762 0.024 0.000 1.393 434 H HN 0.370 nan 8.280 nan 0.000 0.520 435 F N 0.022 119.965 119.950 -0.013 0.000 2.084 435 F HA -0.191 4.336 4.527 -0.000 0.000 0.296 435 F C 1.387 177.172 175.800 -0.025 0.000 1.111 435 F CA 1.202 59.166 58.000 -0.062 0.000 1.224 435 F CB -0.800 38.096 39.000 -0.173 0.000 0.991 435 F HN 0.152 nan 8.300 nan 0.000 0.471 436 Y N 0.677 120.869 120.300 -0.180 0.000 2.352 436 Y HA -0.150 4.400 4.550 -0.000 0.000 0.292 436 Y C 2.379 178.147 175.900 -0.220 0.000 1.136 436 Y CA 0.902 58.836 58.100 -0.276 0.000 1.227 436 Y CB -1.662 36.755 38.460 -0.071 0.000 0.991 436 Y HN 0.141 nan 8.280 nan 0.000 0.545 437 N N 0.732 119.399 118.700 -0.055 0.000 2.058 437 N HA -0.143 4.596 4.740 -0.000 0.000 0.191 437 N C 1.616 177.028 175.510 -0.164 0.000 1.037 437 N CA 1.815 54.795 53.050 -0.117 0.000 0.848 437 N CB -0.599 37.779 38.487 -0.181 0.000 1.021 437 N HN 0.518 nan 8.380 nan 0.000 0.422 438 I N -1.705 118.729 120.570 -0.227 0.000 3.646 438 I HA 0.125 4.295 4.170 -0.000 0.000 0.301 438 I C 1.599 177.628 176.117 -0.147 0.000 1.276 438 I CA 0.217 61.419 61.300 -0.163 0.000 1.254 438 I CB -0.041 37.886 38.000 -0.122 0.000 1.020 438 I HN -0.232 nan 8.210 nan 0.000 0.473 439 K N 1.196 121.466 120.400 -0.217 0.000 1.991 439 K HA 0.163 4.483 4.320 -0.000 0.000 0.207 439 K C 1.994 178.530 176.600 -0.107 0.000 1.045 439 K CA 1.751 57.920 56.287 -0.197 0.000 0.937 439 K CB -0.986 31.358 32.500 -0.259 0.000 0.720 439 K HN 0.548 nan 8.250 nan 0.000 0.438 440 L N 0.833 122.000 121.223 -0.092 0.000 1.976 440 L HA -0.203 4.137 4.340 -0.000 0.000 0.223 440 L C 2.112 178.951 176.870 -0.053 0.000 1.081 440 L CA 1.772 56.575 54.840 -0.063 0.000 0.784 440 L CB -0.906 41.121 42.059 -0.054 0.000 0.896 440 L HN 0.486 nan 8.230 nan 0.000 0.438 441 E N 0.000 120.165 120.200 -0.059 0.000 2.725 441 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 441 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 441 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 441 E HN 0.000 nan 8.360 nan 0.000 0.440