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 1s9q_1_B DATA FIRST_RESID 234 DATA SEQUENCE YNKIVSHLLV AEPEKIYAMP DPTVPDSDIK ALTTLCDLAD RELVVIIGWA DATA SEQUENCE KHIPGFSTLS LADQMSLLQS AWMEILILGV VYRSLSFEDE LVYADDYIMD DATA SEQUENCE EDQSKLAGLL DLNNAILQLV KKYKSMKLEK EEFVTLKAIA LANSDSMHIE DATA SEQUENCE DVEAVQKLQD VLHEALQDYE AGQHMEDPRR AGKMLMTLPL LRQTSTKAVQ DATA SEQUENCE HFYNIXXXXX XPMHKLFLEM LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 234 Y HA 0.000 nan 4.550 nan 0.000 0.201 234 Y C 0.000 175.952 175.900 0.086 0.000 1.272 234 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 234 Y CB 0.000 38.507 38.460 0.079 0.000 1.050 235 N N 3.375 122.156 118.700 0.135 0.000 2.422 235 N HA 0.180 4.920 4.740 -0.000 0.000 0.264 235 N C 0.176 175.768 175.510 0.137 0.000 1.063 235 N CA -0.151 52.922 53.050 0.038 0.000 0.959 235 N CB 1.390 39.963 38.487 0.144 0.000 1.087 235 N HN 0.951 nan 8.380 nan 0.000 0.483 236 K N 3.286 123.679 120.400 -0.012 0.000 2.032 236 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 236 K C 1.794 178.508 176.600 0.189 0.000 1.048 236 K CA 1.311 57.702 56.287 0.173 0.000 0.927 236 K CB 0.117 32.645 32.500 0.046 0.000 0.712 236 K HN 0.589 nan 8.250 nan 0.000 0.441 237 I N 0.734 121.369 120.570 0.107 0.000 2.226 237 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 237 I C 2.207 178.403 176.117 0.131 0.000 1.100 237 I CA 1.090 62.454 61.300 0.107 0.000 1.374 237 I CB -0.249 37.785 38.000 0.056 0.000 1.057 237 I HN -0.041 nan 8.210 nan 0.000 0.413 238 V N 0.041 120.020 119.914 0.109 0.000 2.343 238 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 238 V C 2.491 178.626 176.094 0.069 0.000 1.051 238 V CA 2.095 64.425 62.300 0.049 0.000 1.036 238 V CB -0.567 31.258 31.823 0.004 0.000 0.654 238 V HN 0.367 nan 8.190 nan 0.000 0.451 239 S N -1.024 114.773 115.700 0.162 0.000 2.382 239 S HA -0.243 4.227 4.470 -0.000 0.000 0.228 239 S C 1.965 176.627 174.600 0.104 0.000 1.027 239 S CA 1.791 60.069 58.200 0.131 0.000 0.991 239 S CB -0.434 62.880 63.200 0.190 0.000 0.823 239 S HN 0.795 nan 8.310 nan 0.000 0.469 240 H N 1.444 120.556 119.070 0.069 0.000 2.353 240 H HA 0.105 4.661 4.556 -0.000 0.000 0.300 240 H C 1.836 177.181 175.328 0.029 0.000 1.090 240 H CA 1.345 57.421 56.048 0.047 0.000 1.327 240 H CB -0.342 29.451 29.762 0.052 0.000 1.383 240 H HN 0.249 nan 8.280 nan 0.000 0.508 241 L N -0.328 120.923 121.223 0.045 0.000 2.083 241 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 241 L C 2.432 179.281 176.870 -0.036 0.000 1.083 241 L CA 0.939 55.782 54.840 0.005 0.000 0.752 241 L CB -0.406 41.669 42.059 0.028 0.000 0.899 241 L HN 0.330 nan 8.230 nan 0.000 0.433 242 L N -0.961 120.233 121.223 -0.049 0.000 2.012 242 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 242 L C 2.483 179.310 176.870 -0.072 0.000 1.073 242 L CA 1.068 55.874 54.840 -0.056 0.000 0.748 242 L CB -0.537 41.497 42.059 -0.042 0.000 0.891 242 L HN 0.061 nan 8.230 nan 0.000 0.431 243 V N -0.118 119.732 119.914 -0.106 0.000 2.626 243 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 243 V C 2.331 178.319 176.094 -0.177 0.000 1.067 243 V CA 1.567 63.787 62.300 -0.132 0.000 1.081 243 V CB -0.702 31.036 31.823 -0.142 0.000 0.686 243 V HN 0.479 nan 8.190 nan 0.000 0.468 244 A N -0.374 122.314 122.820 -0.220 0.000 2.251 244 A HA 0.092 4.412 4.320 -0.000 0.000 0.209 244 A C 1.027 178.609 177.584 -0.005 0.000 1.187 244 A CA -0.029 51.879 52.037 -0.216 0.000 0.823 244 A CB -0.294 18.554 19.000 -0.252 0.000 0.846 244 A HN 0.460 nan 8.150 nan 0.000 0.486 245 E N 1.812 122.001 120.200 -0.018 0.000 2.417 245 E HA 0.264 4.614 4.350 -0.000 0.000 0.261 245 E C -2.300 174.261 176.600 -0.066 0.000 1.000 245 E CA -1.662 54.712 56.400 -0.044 0.000 0.919 245 E CB 0.115 29.777 29.700 -0.063 0.000 0.955 245 E HN 0.237 nan 8.360 nan 0.000 0.455 246 P HA 0.100 nan 4.420 nan 0.000 0.269 246 P C -0.825 176.435 177.300 -0.067 0.000 1.217 246 P CA 0.324 63.377 63.100 -0.078 0.000 0.783 246 P CB 0.383 32.013 31.700 -0.116 0.000 0.898 247 E N 1.590 121.762 120.200 -0.045 0.000 2.349 247 E HA 0.129 4.479 4.350 -0.000 0.000 0.265 247 E C 0.034 176.594 176.600 -0.066 0.000 1.064 247 E CA -0.649 55.732 56.400 -0.032 0.000 0.886 247 E CB -0.026 29.673 29.700 -0.001 0.000 1.036 247 E HN 0.360 nan 8.360 nan 0.000 0.413 248 K N 0.323 120.673 120.400 -0.083 0.000 2.485 248 K HA 0.277 4.596 4.320 -0.000 0.000 0.277 248 K C -0.170 176.228 176.600 -0.337 0.000 0.990 248 K CA 0.430 56.583 56.287 -0.223 0.000 0.994 248 K CB 0.253 32.602 32.500 -0.253 0.000 0.906 248 K HN 0.537 nan 8.250 nan 0.000 0.488 249 I N 2.249 122.548 120.570 -0.451 0.000 2.693 249 I HA 0.304 4.473 4.170 -0.000 0.000 0.303 249 I C -0.854 174.891 176.117 -0.620 0.000 1.025 249 I CA -1.059 60.029 61.300 -0.354 0.000 1.086 249 I CB 1.232 39.142 38.000 -0.150 0.000 1.268 249 I HN 0.416 nan 8.210 nan 0.000 0.440 250 Y N 1.918 122.218 120.300 -0.000 0.000 2.468 250 Y HA 0.506 5.056 4.550 -0.000 0.000 0.342 250 Y C 0.855 176.746 175.900 -0.016 0.000 1.021 250 Y CA -0.734 57.368 58.100 0.004 0.000 1.079 250 Y CB 1.867 40.332 38.460 0.007 0.000 1.226 250 Y HN 0.597 nan 8.280 nan 0.000 0.460 251 A N 2.042 124.932 122.820 0.116 0.000 1.897 251 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 251 A C 1.020 178.596 177.584 -0.013 0.000 1.181 251 A CA 0.932 52.957 52.037 -0.021 0.000 0.620 251 A CB -0.646 18.284 19.000 -0.116 0.000 0.821 251 A HN 0.941 nan 8.150 nan 0.000 0.443 252 M N -0.416 119.221 119.600 0.063 0.000 2.350 252 M HA -0.105 4.374 4.480 -0.000 0.000 0.190 252 M C -2.302 173.996 176.300 -0.003 0.000 0.710 252 M CA 0.214 55.536 55.300 0.036 0.000 0.495 252 M CB -1.732 30.886 32.600 0.030 0.000 1.136 252 M HN 0.361 nan 8.290 nan 0.000 0.901 253 P HA 0.139 nan 4.420 nan 0.000 0.275 253 P C -0.559 176.751 177.300 0.017 0.000 1.227 253 P CA 0.052 63.145 63.100 -0.011 0.000 0.781 253 P CB 0.704 32.431 31.700 0.044 0.000 0.906 254 D N 3.918 124.321 120.400 0.006 0.000 2.352 254 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 254 D C -1.162 175.151 176.300 0.022 0.000 1.224 254 D CA -2.157 51.849 54.000 0.011 0.000 0.879 254 D CB 0.781 41.582 40.800 0.003 0.000 1.057 254 D HN 0.209 nan 8.370 nan 0.000 0.491 255 P HA -0.104 nan 4.420 nan 0.000 0.228 255 P C 0.945 178.257 177.300 0.021 0.000 1.151 255 P CA 0.831 63.948 63.100 0.028 0.000 0.770 255 P CB 0.050 31.765 31.700 0.025 0.000 0.786 256 T N -3.806 110.757 114.554 0.015 0.000 3.081 256 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 256 T C 0.718 175.425 174.700 0.013 0.000 1.100 256 T CA -0.153 61.955 62.100 0.012 0.000 1.038 256 T CB -0.569 68.304 68.868 0.009 0.000 0.962 256 T HN -0.195 nan 8.240 nan 0.000 0.516 257 V N 3.718 123.641 119.914 0.015 0.000 2.461 257 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 257 V C -2.218 173.888 176.094 0.020 0.000 1.047 257 V CA -2.105 60.204 62.300 0.015 0.000 0.955 257 V CB 0.950 32.781 31.823 0.013 0.000 0.988 257 V HN 0.257 nan 8.190 nan 0.000 0.471 258 P HA 0.078 nan 4.420 nan 0.000 0.264 258 P C -0.698 176.617 177.300 0.025 0.000 1.193 258 P CA -0.095 63.017 63.100 0.020 0.000 0.763 258 P CB 0.217 31.927 31.700 0.017 0.000 0.810 259 D N 1.421 121.838 120.400 0.029 0.000 2.450 259 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 259 D C 0.276 176.595 176.300 0.032 0.000 1.162 259 D CA 0.974 54.996 54.000 0.037 0.000 0.879 259 D CB 0.159 40.980 40.800 0.035 0.000 1.163 259 D HN 0.309 nan 8.370 nan 0.000 0.472 260 S N 0.806 116.528 115.700 0.037 0.000 2.611 260 S HA 0.200 4.670 4.470 -0.000 0.000 0.268 260 S C 0.520 175.142 174.600 0.038 0.000 1.156 260 S CA -0.912 57.308 58.200 0.033 0.000 0.817 260 S CB 1.370 64.587 63.200 0.027 0.000 1.122 260 S HN 0.380 nan 8.310 nan 0.000 0.466 261 D N 1.112 121.533 120.400 0.035 0.000 2.123 261 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 261 D C 1.859 178.181 176.300 0.036 0.000 0.992 261 D CA 1.181 55.204 54.000 0.039 0.000 0.833 261 D CB -0.455 40.369 40.800 0.040 0.000 0.954 261 D HN 0.451 nan 8.370 nan 0.000 0.455 262 I N 1.431 122.019 120.570 0.030 0.000 2.163 262 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 262 I C 2.606 178.732 176.117 0.016 0.000 1.085 262 I CA 1.028 62.341 61.300 0.023 0.000 1.347 262 I CB -1.117 36.894 38.000 0.019 0.000 1.044 262 I HN 0.132 nan 8.210 nan 0.000 0.408 263 K N 1.185 121.596 120.400 0.018 0.000 2.002 263 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 263 K C 2.273 178.872 176.600 -0.002 0.000 1.048 263 K CA 1.691 57.984 56.287 0.009 0.000 0.930 263 K CB -0.050 32.465 32.500 0.025 0.000 0.714 263 K HN 0.217 nan 8.250 nan 0.000 0.438 264 A N 1.715 124.558 122.820 0.039 0.000 1.873 264 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 264 A C 2.208 179.779 177.584 -0.023 0.000 1.193 264 A CA 1.781 53.857 52.037 0.066 0.000 0.629 264 A CB -0.884 18.185 19.000 0.116 0.000 0.826 264 A HN 0.368 nan 8.150 nan 0.000 0.447 265 L N -0.802 120.420 121.223 -0.001 0.000 2.131 265 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 265 L C 2.698 179.556 176.870 -0.020 0.000 1.092 265 L CA 1.711 56.551 54.840 -0.001 0.000 0.759 265 L CB -0.941 41.147 42.059 0.048 0.000 0.903 265 L HN 0.372 nan 8.230 nan 0.000 0.435 266 T N -1.516 113.021 114.554 -0.029 0.000 2.857 266 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 266 T C 1.945 176.589 174.700 -0.093 0.000 1.048 266 T CA 1.652 63.730 62.100 -0.038 0.000 1.139 266 T CB -0.156 68.696 68.868 -0.027 0.000 0.874 266 T HN 0.316 nan 8.240 nan 0.000 0.455 267 T N 2.530 116.989 114.554 -0.158 0.000 2.708 267 T HA 0.063 4.413 4.350 -0.000 0.000 0.266 267 T C 1.982 176.504 174.700 -0.296 0.000 1.037 267 T CA 0.861 62.793 62.100 -0.280 0.000 1.146 267 T CB -0.435 68.127 68.868 -0.510 0.000 0.865 267 T HN 0.239 nan 8.240 nan 0.000 0.435 268 L N 0.375 121.431 121.223 -0.278 0.000 2.046 268 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 268 L C 2.897 179.676 176.870 -0.153 0.000 1.077 268 L CA 0.925 55.624 54.840 -0.236 0.000 0.747 268 L CB -0.686 41.231 42.059 -0.237 0.000 0.896 268 L HN 0.387 nan 8.230 nan 0.000 0.432 269 C N -0.238 118.996 119.300 -0.110 0.000 2.429 269 C HA -0.192 4.268 4.460 -0.000 0.000 0.277 269 C C 2.528 177.469 174.990 -0.081 0.000 1.262 269 C CA 1.166 60.134 59.018 -0.083 0.000 1.733 269 C CB -0.731 27.007 27.740 -0.003 0.000 2.010 269 C HN 0.608 nan 8.230 nan 0.000 0.483 270 D N 0.122 120.473 120.400 -0.081 0.000 2.144 270 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 270 D C 1.971 178.228 176.300 -0.071 0.000 0.978 270 D CA 0.760 54.718 54.000 -0.069 0.000 0.833 270 D CB -0.141 40.618 40.800 -0.068 0.000 0.961 270 D HN 0.284 nan 8.370 nan 0.000 0.470 271 L N 0.487 121.654 121.223 -0.093 0.000 2.017 271 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 271 L C 2.176 179.015 176.870 -0.052 0.000 1.073 271 L CA 2.086 56.881 54.840 -0.075 0.000 0.745 271 L CB -0.992 41.011 42.059 -0.093 0.000 0.894 271 L HN 0.097 nan 8.230 nan 0.000 0.432 272 A N -0.670 122.116 122.820 -0.057 0.000 1.883 272 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 272 A C 2.023 179.584 177.584 -0.039 0.000 1.186 272 A CA 2.049 54.064 52.037 -0.036 0.000 0.624 272 A CB -1.035 17.930 19.000 -0.058 0.000 0.822 272 A HN 0.531 nan 8.150 nan 0.000 0.444 273 D N -0.864 119.499 120.400 -0.062 0.000 2.178 273 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 273 D C 2.188 178.463 176.300 -0.041 0.000 0.980 273 D CA 1.020 54.982 54.000 -0.063 0.000 0.842 273 D CB -0.232 40.530 40.800 -0.064 0.000 0.948 273 D HN 0.447 nan 8.370 nan 0.000 0.472 274 R N 0.238 120.718 120.500 -0.034 0.000 2.119 274 R HA 0.020 4.360 4.340 -0.000 0.000 0.222 274 R C 2.051 178.339 176.300 -0.019 0.000 1.088 274 R CA 0.667 56.754 56.100 -0.022 0.000 0.984 274 R CB 0.060 30.349 30.300 -0.018 0.000 0.884 274 R HN 0.297 nan 8.270 nan 0.000 0.447 275 E N 0.681 120.867 120.200 -0.024 0.000 2.106 275 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 275 E C 1.997 178.593 176.600 -0.007 0.000 0.984 275 E CA 0.859 57.245 56.400 -0.025 0.000 0.806 275 E CB -0.008 29.677 29.700 -0.025 0.000 0.750 275 E HN 0.278 nan 8.360 nan 0.000 0.458 276 L N 0.620 121.845 121.223 0.004 0.000 2.083 276 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 276 L C 2.460 179.343 176.870 0.022 0.000 1.083 276 L CA 0.626 55.478 54.840 0.021 0.000 0.752 276 L CB -0.355 41.697 42.059 -0.012 0.000 0.899 276 L HN 0.036 nan 8.230 nan 0.000 0.433 277 V N -0.787 119.131 119.914 0.007 0.000 2.343 277 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 277 V C 2.382 178.501 176.094 0.043 0.000 1.051 277 V CA 1.538 63.849 62.300 0.018 0.000 1.036 277 V CB -0.249 31.580 31.823 0.009 0.000 0.654 277 V HN 0.207 nan 8.190 nan 0.000 0.451 278 V N -0.376 119.559 119.914 0.036 0.000 2.427 278 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 278 V C 2.150 178.305 176.094 0.101 0.000 1.051 278 V CA 1.891 64.222 62.300 0.051 0.000 1.048 278 V CB -0.391 31.437 31.823 0.009 0.000 0.666 278 V HN 0.441 nan 8.190 nan 0.000 0.456 279 I N -0.323 120.297 120.570 0.085 0.000 2.226 279 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 279 I C 2.259 178.538 176.117 0.269 0.000 1.100 279 I CA 1.739 63.139 61.300 0.166 0.000 1.374 279 I CB -0.266 37.790 38.000 0.093 0.000 1.057 279 I HN 0.240 nan 8.210 nan 0.000 0.413 280 I N 0.591 121.253 120.570 0.154 0.000 2.264 280 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 280 I C 2.573 178.752 176.117 0.103 0.000 1.111 280 I CA 1.643 63.011 61.300 0.113 0.000 1.382 280 I CB -0.801 37.248 38.000 0.081 0.000 1.060 280 I HN 0.282 nan 8.210 nan 0.000 0.418 281 G N -0.097 108.787 108.800 0.140 0.000 2.403 281 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 281 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 281 G C 1.379 176.434 174.900 0.259 0.000 1.154 281 G CA 0.280 45.477 45.100 0.162 0.000 0.784 281 G HN 0.547 nan 8.290 nan 0.000 0.538 282 W N 2.015 123.349 121.300 0.056 0.000 2.355 282 W HA 0.047 4.707 4.660 -0.000 0.000 0.309 282 W C 2.541 179.067 176.519 0.011 0.000 1.206 282 W CA 2.145 59.520 57.345 0.049 0.000 1.284 282 W CB -0.321 29.101 29.460 -0.064 0.000 1.145 282 W HN 0.227 nan 8.180 nan 0.000 0.502 283 A N 1.222 123.773 122.820 -0.448 0.000 1.917 283 A HA -0.285 4.034 4.320 -0.000 0.000 0.219 283 A C 1.955 179.032 177.584 -0.845 0.000 1.182 283 A CA 2.242 53.595 52.037 -1.141 0.000 0.633 283 A CB -0.900 17.407 19.000 -1.155 0.000 0.819 283 A HN 0.459 nan 8.150 nan 0.000 0.448 284 K N -1.193 118.985 120.400 -0.370 0.000 2.442 284 K HA -0.163 4.156 4.320 -0.000 0.000 0.199 284 K C 1.076 177.491 176.600 -0.308 0.000 1.044 284 K CA 1.466 57.642 56.287 -0.186 0.000 0.941 284 K CB -0.276 32.127 32.500 -0.162 0.000 0.759 284 K HN 0.743 nan 8.250 nan 0.000 0.472 285 H N -0.257 118.672 119.070 -0.234 0.000 2.551 285 H HA 0.217 4.772 4.556 -0.000 0.000 0.271 285 H C 0.141 175.397 175.328 -0.119 0.000 0.984 285 H CA -0.154 55.828 56.048 -0.110 0.000 1.164 285 H CB 0.223 29.921 29.762 -0.108 0.000 1.437 285 H HN -0.015 nan 8.280 nan 0.000 0.550 286 I N 3.113 123.537 120.570 -0.243 0.000 2.436 286 I HA 0.097 4.267 4.170 -0.000 0.000 0.289 286 I C -2.099 173.994 176.117 -0.039 0.000 1.083 286 I CA -2.055 59.120 61.300 -0.209 0.000 1.372 286 I CB 0.818 38.567 38.000 -0.419 0.000 1.408 286 I HN -0.120 nan 8.210 nan 0.000 0.516 287 P HA -0.049 nan 4.420 nan 0.000 0.256 287 P C 0.884 178.185 177.300 0.001 0.000 1.173 287 P CA 0.952 64.037 63.100 -0.026 0.000 0.768 287 P CB 0.411 32.084 31.700 -0.045 0.000 0.758 288 G N 2.981 111.783 108.800 0.002 0.000 2.284 288 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.230 288 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.230 288 G C 0.897 175.813 174.900 0.027 0.000 1.021 288 G CA 0.174 45.278 45.100 0.006 0.000 0.619 288 G HN 0.486 nan 8.290 nan 0.000 0.510 289 F N 2.639 122.533 119.950 -0.094 0.000 2.095 289 F HA 0.009 4.536 4.527 0.000 0.000 0.298 289 F C 2.608 178.359 175.800 -0.082 0.000 1.104 289 F CA 2.653 60.595 58.000 -0.098 0.000 1.232 289 F CB -0.204 38.706 39.000 -0.151 0.000 0.987 289 F HN 0.181 nan 8.300 nan 0.000 0.475 290 S N -0.790 114.935 115.700 0.042 0.000 2.474 290 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 290 S C 1.930 176.465 174.600 -0.108 0.000 0.997 290 S CA 1.338 59.510 58.200 -0.047 0.000 0.949 290 S CB -0.760 62.440 63.200 -0.001 0.000 0.766 290 S HN 0.672 nan 8.310 nan 0.000 0.517 291 T N 0.135 114.629 114.554 -0.100 0.000 3.085 291 T HA 0.203 4.552 4.350 -0.000 0.000 0.263 291 T C 0.669 175.297 174.700 -0.121 0.000 1.127 291 T CA 0.152 62.198 62.100 -0.090 0.000 1.103 291 T CB -0.433 68.397 68.868 -0.063 0.000 0.921 291 T HN 0.165 nan 8.240 nan 0.000 0.510 292 L N 2.589 123.695 121.223 -0.195 0.000 2.475 292 L HA 0.355 4.695 4.340 -0.000 0.000 0.253 292 L C 1.110 177.866 176.870 -0.190 0.000 1.198 292 L CA -0.857 53.857 54.840 -0.210 0.000 0.814 292 L CB 0.417 42.277 42.059 -0.332 0.000 1.134 292 L HN 0.297 nan 8.230 nan 0.000 0.478 293 S N 0.302 115.915 115.700 -0.145 0.000 2.593 293 S HA 0.178 4.648 4.470 -0.000 0.000 0.269 293 S C 1.018 175.540 174.600 -0.130 0.000 1.334 293 S CA -0.667 57.468 58.200 -0.109 0.000 1.015 293 S CB 0.716 63.873 63.200 -0.072 0.000 0.912 293 S HN 0.554 nan 8.310 nan 0.000 0.541 294 L N 1.384 122.553 121.223 -0.091 0.000 2.131 294 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 294 L C 2.944 179.779 176.870 -0.058 0.000 1.092 294 L CA 1.421 56.216 54.840 -0.075 0.000 0.759 294 L CB -1.013 41.021 42.059 -0.041 0.000 0.903 294 L HN 0.959 nan 8.230 nan 0.000 0.435 295 A N -0.205 122.586 122.820 -0.048 0.000 1.898 295 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 295 A C 1.919 179.487 177.584 -0.027 0.000 1.181 295 A CA 1.912 53.932 52.037 -0.027 0.000 0.620 295 A CB -0.403 18.586 19.000 -0.018 0.000 0.819 295 A HN 0.311 nan 8.150 nan 0.000 0.442 296 D N -0.590 119.775 120.400 -0.058 0.000 2.149 296 D HA -0.090 4.549 4.640 -0.000 0.000 0.201 296 D C 2.224 178.463 176.300 -0.102 0.000 0.972 296 D CA 1.106 55.068 54.000 -0.064 0.000 0.835 296 D CB -0.350 40.395 40.800 -0.091 0.000 0.966 296 D HN 0.590 nan 8.370 nan 0.000 0.476 297 Q N -0.279 119.396 119.800 -0.208 0.000 2.096 297 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 297 Q C 2.263 178.314 176.000 0.085 0.000 0.982 297 Q CA 1.109 56.737 55.803 -0.291 0.000 0.850 297 Q CB -0.082 28.430 28.738 -0.377 0.000 0.901 297 Q HN 0.329 nan 8.270 nan 0.000 0.422 298 M N -0.243 119.390 119.600 0.055 0.000 2.132 298 M HA -0.146 4.333 4.480 -0.000 0.000 0.263 298 M C 2.299 178.664 176.300 0.107 0.000 1.065 298 M CA 1.115 56.469 55.300 0.091 0.000 1.122 298 M CB -0.030 32.594 32.600 0.040 0.000 1.365 298 M HN 0.062 nan 8.290 nan 0.000 0.411 299 S N 0.908 116.659 115.700 0.085 0.000 2.368 299 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 299 S C 1.877 176.574 174.600 0.162 0.000 1.030 299 S CA 1.125 59.394 58.200 0.116 0.000 0.999 299 S CB -0.444 62.825 63.200 0.114 0.000 0.844 299 S HN 0.394 nan 8.310 nan 0.000 0.459 300 L N 0.865 122.188 121.223 0.166 0.000 2.046 300 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 300 L C 2.298 179.322 176.870 0.256 0.000 1.077 300 L CA 1.174 56.141 54.840 0.211 0.000 0.747 300 L CB -0.674 41.544 42.059 0.266 0.000 0.896 300 L HN 0.297 nan 8.230 nan 0.000 0.432 301 L N -0.725 120.669 121.223 0.286 0.000 2.093 301 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 301 L C 2.673 179.747 176.870 0.340 0.000 1.085 301 L CA 1.182 56.195 54.840 0.288 0.000 0.755 301 L CB -0.379 41.831 42.059 0.252 0.000 0.904 301 L HN 0.331 nan 8.230 nan 0.000 0.435 302 Q N -1.042 118.929 119.800 0.284 0.000 2.167 302 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 302 Q C 2.305 178.588 176.000 0.472 0.000 0.970 302 Q CA 1.435 57.445 55.803 0.345 0.000 0.855 302 Q CB 0.086 28.940 28.738 0.193 0.000 0.911 302 Q HN 0.383 nan 8.270 nan 0.000 0.438 303 S N -0.412 115.473 115.700 0.308 0.000 2.458 303 S HA 0.088 4.558 4.470 -0.000 0.000 0.223 303 S C 1.430 176.099 174.600 0.115 0.000 1.019 303 S CA 0.685 59.010 58.200 0.208 0.000 0.937 303 S CB 0.378 63.673 63.200 0.158 0.000 0.788 303 S HN 0.389 nan 8.310 nan 0.000 0.511 304 A N 0.814 123.730 122.820 0.161 0.000 2.470 304 A HA 0.204 4.524 4.320 -0.000 0.000 0.251 304 A C 1.537 179.149 177.584 0.048 0.000 1.245 304 A CA -0.457 51.619 52.037 0.065 0.000 0.932 304 A CB -0.438 18.629 19.000 0.111 0.000 1.037 304 A HN 0.736 nan 8.150 nan 0.000 0.522 305 W N -1.166 120.178 121.300 0.072 0.000 2.338 305 W HA -0.235 4.425 4.660 -0.001 0.000 0.304 305 W C 1.345 177.878 176.519 0.023 0.000 1.212 305 W CA 1.612 58.986 57.345 0.048 0.000 1.264 305 W CB -1.051 28.434 29.460 0.042 0.000 1.142 305 W HN 0.359 nan 8.180 nan 0.000 0.512 306 M N 1.773 120.888 119.600 -0.807 0.000 2.254 306 M HA -0.061 4.418 4.480 -0.000 0.000 0.265 306 M C 2.022 178.157 176.300 -0.275 0.000 1.066 306 M CA 1.789 56.691 55.300 -0.664 0.000 1.123 306 M CB -0.631 31.355 32.600 -1.023 0.000 1.388 306 M HN 0.015 nan 8.290 nan 0.000 0.425 307 E N -0.271 119.802 120.200 -0.213 0.000 2.106 307 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 307 E C 1.975 178.551 176.600 -0.041 0.000 0.984 307 E CA 1.486 57.832 56.400 -0.090 0.000 0.806 307 E CB -0.227 29.441 29.700 -0.054 0.000 0.750 307 E HN 0.558 nan 8.360 nan 0.000 0.458 308 I N 0.945 121.496 120.570 -0.032 0.000 2.252 308 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 308 I C 2.327 178.418 176.117 -0.043 0.000 1.102 308 I CA 0.906 62.177 61.300 -0.049 0.000 1.385 308 I CB -0.205 37.770 38.000 -0.042 0.000 1.064 308 I HN 0.110 nan 8.210 nan 0.000 0.414 309 L N 0.327 121.543 121.223 -0.012 0.000 2.017 309 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 309 L C 2.603 179.477 176.870 0.006 0.000 1.073 309 L CA 1.227 56.072 54.840 0.008 0.000 0.745 309 L CB -0.517 41.569 42.059 0.044 0.000 0.894 309 L HN 0.223 nan 8.230 nan 0.000 0.432 310 I N -0.351 120.215 120.570 -0.006 0.000 2.163 310 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 310 I C 2.557 178.689 176.117 0.025 0.000 1.085 310 I CA 1.425 62.726 61.300 0.002 0.000 1.347 310 I CB -0.877 37.119 38.000 -0.007 0.000 1.044 310 I HN 0.271 nan 8.210 nan 0.000 0.408 311 L N 1.418 122.677 121.223 0.061 0.000 2.131 311 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 311 L C 2.389 179.376 176.870 0.195 0.000 1.092 311 L CA 1.942 56.871 54.840 0.147 0.000 0.759 311 L CB -1.183 40.965 42.059 0.148 0.000 0.903 311 L HN 0.196 nan 8.230 nan 0.000 0.435 312 G N -1.285 107.594 108.800 0.132 0.000 2.433 312 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 312 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 312 G C 1.526 176.382 174.900 -0.073 0.000 1.186 312 G CA 1.085 46.235 45.100 0.083 0.000 0.779 312 G HN 0.302 nan 8.290 nan 0.000 0.543 313 V N 0.656 120.504 119.914 -0.111 0.000 2.287 313 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 313 V C 3.028 178.974 176.094 -0.246 0.000 1.053 313 V CA 1.558 63.703 62.300 -0.259 0.000 1.027 313 V CB -0.751 30.823 31.823 -0.415 0.000 0.646 313 V HN 0.227 nan 8.190 nan 0.000 0.447 314 V N -0.826 119.007 119.914 -0.136 0.000 2.287 314 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 314 V C 2.241 178.258 176.094 -0.128 0.000 1.053 314 V CA 2.697 64.953 62.300 -0.072 0.000 1.027 314 V CB -0.798 31.079 31.823 0.090 0.000 0.646 314 V HN 0.647 nan 8.190 nan 0.000 0.447 315 Y N 1.361 121.455 120.300 -0.344 0.000 2.145 315 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 315 Y C 2.654 178.319 175.900 -0.391 0.000 1.145 315 Y CA 1.743 59.516 58.100 -0.545 0.000 1.148 315 Y CB -0.269 37.397 38.460 -1.323 0.000 0.981 315 Y HN 0.107 nan 8.280 nan 0.000 0.507 316 R N -0.572 119.695 120.500 -0.387 0.000 2.293 316 R HA -0.068 4.271 4.340 -0.000 0.000 0.219 316 R C 1.648 177.775 176.300 -0.288 0.000 1.091 316 R CA 1.112 57.010 56.100 -0.336 0.000 1.004 316 R CB -0.229 29.931 30.300 -0.232 0.000 0.865 316 R HN 0.220 nan 8.270 nan 0.000 0.469 317 S N 0.306 115.839 115.700 -0.278 0.000 2.540 317 S HA 0.173 4.643 4.470 -0.000 0.000 0.218 317 S C 1.591 176.174 174.600 -0.028 0.000 0.977 317 S CA -0.222 57.877 58.200 -0.168 0.000 0.918 317 S CB 0.293 63.359 63.200 -0.224 0.000 0.806 317 S HN 0.187 nan 8.310 nan 0.000 0.496 318 L N 1.882 123.014 121.223 -0.152 0.000 2.127 318 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 318 L C 2.270 179.104 176.870 -0.059 0.000 1.089 318 L CA 1.431 56.197 54.840 -0.124 0.000 0.757 318 L CB -0.730 41.174 42.059 -0.258 0.000 0.899 318 L HN 0.400 nan 8.230 nan 0.000 0.434 319 S N -1.827 113.851 115.700 -0.037 0.000 2.605 319 S HA 0.186 4.656 4.470 -0.000 0.000 0.217 319 S C 0.291 174.753 174.600 -0.229 0.000 0.958 319 S CA -0.511 57.612 58.200 -0.130 0.000 0.919 319 S CB -0.311 62.763 63.200 -0.211 0.000 0.780 319 S HN 0.117 nan 8.310 nan 0.000 0.507 320 F N 1.452 121.337 119.950 -0.109 0.000 2.509 320 F HA 0.680 5.207 4.527 -0.000 0.000 0.334 320 F C 0.798 176.555 175.800 -0.072 0.000 1.060 320 F CA -0.555 57.394 58.000 -0.086 0.000 0.997 320 F CB 1.049 39.992 39.000 -0.095 0.000 1.271 320 F HN 0.134 nan 8.300 nan 0.000 0.488 321 E N -0.053 120.226 120.200 0.131 0.000 2.155 321 E HA 0.377 4.727 4.350 -0.000 0.000 0.264 321 E C -0.704 175.929 176.600 0.055 0.000 0.886 321 E CA -0.819 55.615 56.400 0.056 0.000 0.752 321 E CB 0.546 30.256 29.700 0.016 0.000 1.133 321 E HN 0.711 nan 8.360 nan 0.000 0.414 322 D N 1.460 121.878 120.400 0.030 0.000 2.811 322 D HA -0.158 4.481 4.640 -0.000 0.000 0.231 322 D C -0.209 176.095 176.300 0.006 0.000 1.157 322 D CA 1.836 55.843 54.000 0.012 0.000 0.716 322 D CB -0.797 40.008 40.800 0.008 0.000 1.077 322 D HN 0.804 nan 8.370 nan 0.000 0.428 323 E N -0.681 119.521 120.200 0.004 0.000 2.367 323 E HA 0.620 4.970 4.350 -0.000 0.000 0.273 323 E C -0.205 176.305 176.600 -0.151 0.000 0.903 323 E CA -0.840 55.529 56.400 -0.052 0.000 0.764 323 E CB 2.026 31.714 29.700 -0.019 0.000 1.252 323 E HN -0.023 nan 8.360 nan 0.000 0.446 324 L N 2.024 123.123 121.223 -0.206 0.000 2.325 324 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 324 L C -0.574 176.036 176.870 -0.434 0.000 1.004 324 L CA -0.979 53.652 54.840 -0.348 0.000 0.823 324 L CB 1.739 43.581 42.059 -0.363 0.000 1.236 324 L HN 0.285 nan 8.230 nan 0.000 0.415 325 V N 4.238 123.826 119.914 -0.542 0.000 2.222 325 V HA 0.019 4.139 4.120 -0.000 0.000 0.253 325 V C 0.564 176.457 176.094 -0.336 0.000 1.210 325 V CA -0.018 61.997 62.300 -0.475 0.000 1.079 325 V CB -0.337 31.122 31.823 -0.606 0.000 1.265 325 V HN 0.631 nan 8.190 nan 0.000 0.494 326 Y N 2.452 122.687 120.300 -0.108 0.000 2.421 326 Y HA 0.252 4.801 4.550 -0.000 0.000 0.292 326 Y C 1.289 177.172 175.900 -0.029 0.000 1.136 326 Y CA 1.034 59.120 58.100 -0.024 0.000 1.255 326 Y CB 0.275 38.796 38.460 0.102 0.000 0.991 326 Y HN 0.649 nan 8.280 nan 0.000 0.552 327 A N -1.376 121.502 122.820 0.096 0.000 2.590 327 A HA 0.339 4.659 4.320 -0.000 0.000 0.294 327 A C -0.223 177.379 177.584 0.030 0.000 1.046 327 A CA -0.559 51.491 52.037 0.022 0.000 0.684 327 A CB 0.050 19.092 19.000 0.071 0.000 1.279 327 A HN 0.017 nan 8.150 nan 0.000 0.415 328 D N 0.659 121.074 120.400 0.026 0.000 2.182 328 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 328 D C 0.746 177.135 176.300 0.148 0.000 0.986 328 D CA 2.238 56.298 54.000 0.100 0.000 0.847 328 D CB 0.143 41.063 40.800 0.202 0.000 0.942 328 D HN 0.654 nan 8.370 nan 0.000 0.467 329 D N -1.414 119.120 120.400 0.224 0.000 2.587 329 D HA -0.009 4.631 4.640 -0.000 0.000 0.233 329 D C -0.620 175.839 176.300 0.265 0.000 1.213 329 D CA -0.621 53.504 54.000 0.209 0.000 0.827 329 D CB -0.527 40.406 40.800 0.221 0.000 1.006 329 D HN 0.178 nan 8.370 nan 0.000 0.490 330 Y N 0.568 120.890 120.300 0.038 0.000 2.462 330 Y HA 0.285 4.835 4.550 -0.000 0.000 0.316 330 Y C -1.640 174.276 175.900 0.027 0.000 1.163 330 Y CA -0.856 57.263 58.100 0.031 0.000 1.421 330 Y CB 0.155 38.638 38.460 0.039 0.000 1.149 330 Y HN -0.080 nan 8.280 nan 0.000 0.513 331 I N 5.139 125.570 120.570 -0.230 0.000 2.354 331 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 331 I C -0.292 175.655 176.117 -0.283 0.000 0.989 331 I CA -0.628 60.525 61.300 -0.245 0.000 1.188 331 I CB 1.550 39.397 38.000 -0.256 0.000 1.342 331 I HN 0.387 nan 8.210 nan 0.000 0.457 332 M N 5.908 125.397 119.600 -0.185 0.000 2.129 332 M HA 0.254 4.734 4.480 -0.000 0.000 0.348 332 M C -0.687 175.564 176.300 -0.081 0.000 1.116 332 M CA -0.761 54.451 55.300 -0.147 0.000 1.022 332 M CB 1.247 33.825 32.600 -0.037 0.000 1.599 332 M HN 0.543 nan 8.290 nan 0.000 0.449 333 D N 0.844 121.200 120.400 -0.074 0.000 2.529 333 D HA 0.123 4.762 4.640 -0.000 0.000 0.273 333 D C 0.701 176.987 176.300 -0.023 0.000 1.197 333 D CA -0.592 53.386 54.000 -0.038 0.000 1.070 333 D CB 0.528 41.311 40.800 -0.028 0.000 1.134 333 D HN 0.648 nan 8.370 nan 0.000 0.590 334 E N -0.615 119.579 120.200 -0.011 0.000 2.058 334 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 334 E C 1.035 177.632 176.600 -0.005 0.000 0.997 334 E CA 1.433 57.830 56.400 -0.004 0.000 0.801 334 E CB -0.024 29.675 29.700 -0.001 0.000 0.746 334 E HN 0.393 nan 8.360 nan 0.000 0.450 335 D N 0.263 120.658 120.400 -0.008 0.000 2.149 335 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 335 D C 2.031 178.325 176.300 -0.009 0.000 0.990 335 D CA 1.073 55.070 54.000 -0.006 0.000 0.839 335 D CB -0.185 40.611 40.800 -0.006 0.000 0.948 335 D HN 0.388 nan 8.370 nan 0.000 0.460 336 Q N 0.310 120.096 119.800 -0.024 0.000 2.167 336 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 336 Q C 2.298 178.287 176.000 -0.019 0.000 0.970 336 Q CA 0.850 56.633 55.803 -0.034 0.000 0.855 336 Q CB 0.064 28.752 28.738 -0.083 0.000 0.911 336 Q HN 0.104 nan 8.270 nan 0.000 0.438 337 S N 0.643 116.336 115.700 -0.012 0.000 2.368 337 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 337 S C 2.310 176.917 174.600 0.011 0.000 1.029 337 S CA 1.562 59.763 58.200 0.001 0.000 0.988 337 S CB -0.333 62.873 63.200 0.010 0.000 0.838 337 S HN 0.515 nan 8.310 nan 0.000 0.462 338 K N 1.442 121.849 120.400 0.012 0.000 2.026 338 K HA 0.154 4.474 4.320 -0.000 0.000 0.208 338 K C 2.421 179.035 176.600 0.024 0.000 1.048 338 K CA 1.590 57.889 56.287 0.020 0.000 0.929 338 K CB -2.004 30.506 32.500 0.016 0.000 0.713 338 K HN 0.434 nan 8.250 nan 0.000 0.439 339 L N 0.004 121.238 121.223 0.018 0.000 2.191 339 L HA 0.461 4.801 4.340 -0.000 0.000 0.212 339 L C 2.758 179.646 176.870 0.030 0.000 1.103 339 L CA 2.602 57.455 54.840 0.022 0.000 0.769 339 L CB -1.594 40.475 42.059 0.017 0.000 0.908 339 L HN 0.734 nan 8.230 nan 0.000 0.438 340 A N -1.420 121.418 122.820 0.029 0.000 2.308 340 A HA 0.457 4.777 4.320 -0.000 0.000 0.217 340 A C 1.953 179.571 177.584 0.056 0.000 1.216 340 A CA 0.912 52.971 52.037 0.037 0.000 0.864 340 A CB -0.563 18.451 19.000 0.023 0.000 0.902 340 A HN 2.133 nan 8.150 nan 0.000 0.499 341 G N -0.563 108.273 108.800 0.060 0.000 2.246 341 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.273 341 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.273 341 G C 0.291 175.263 174.900 0.118 0.000 1.055 341 G CA 0.581 45.740 45.100 0.099 0.000 0.851 341 G HN 0.612 nan 8.290 nan 0.000 0.500 342 L N -1.101 120.142 121.223 0.034 0.000 3.229 342 L HA 0.318 4.658 4.340 -0.000 0.000 0.286 342 L C 2.232 179.096 176.870 -0.010 0.000 1.239 342 L CA -0.391 54.421 54.840 -0.047 0.000 1.035 342 L CB 0.240 42.245 42.059 -0.090 0.000 1.408 342 L HN 0.260 nan 8.230 nan 0.000 0.593 343 L N 0.611 121.848 121.223 0.024 0.000 1.971 343 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 343 L C 1.969 178.853 176.870 0.024 0.000 1.072 343 L CA 2.210 57.064 54.840 0.024 0.000 0.758 343 L CB -0.245 41.832 42.059 0.030 0.000 0.889 343 L HN 0.247 nan 8.230 nan 0.000 0.433 344 D N -0.755 119.669 120.400 0.039 0.000 2.092 344 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 344 D C 2.135 178.452 176.300 0.028 0.000 0.994 344 D CA 1.724 55.749 54.000 0.041 0.000 0.828 344 D CB -0.489 40.353 40.800 0.070 0.000 0.963 344 D HN 0.310 nan 8.370 nan 0.000 0.450 345 L N 1.122 122.350 121.223 0.009 0.000 2.046 345 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 345 L C 1.564 178.435 176.870 0.000 0.000 1.077 345 L CA 1.723 56.553 54.840 -0.017 0.000 0.747 345 L CB -0.778 41.205 42.059 -0.127 0.000 0.896 345 L HN -0.100 nan 8.230 nan 0.000 0.432 346 N N 0.019 118.725 118.700 0.009 0.000 2.223 346 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 346 N C 1.596 177.115 175.510 0.016 0.000 1.016 346 N CA 1.139 54.212 53.050 0.038 0.000 0.863 346 N CB -0.441 38.079 38.487 0.056 0.000 0.983 346 N HN 0.432 nan 8.380 nan 0.000 0.429 347 N N 0.473 119.180 118.700 0.011 0.000 2.244 347 N HA -0.020 4.719 4.740 -0.000 0.000 0.183 347 N C 1.481 176.990 175.510 -0.001 0.000 1.016 347 N CA 0.849 53.901 53.050 0.004 0.000 0.866 347 N CB -0.090 38.401 38.487 0.007 0.000 0.980 347 N HN 0.228 nan 8.380 nan 0.000 0.430 348 A N 1.367 124.189 122.820 0.003 0.000 1.873 348 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 348 A C 2.285 179.864 177.584 -0.008 0.000 1.186 348 A CA 0.711 52.748 52.037 -0.001 0.000 0.616 348 A CB -0.575 18.429 19.000 0.007 0.000 0.823 348 A HN 0.164 nan 8.150 nan 0.000 0.442 349 I N -0.229 120.339 120.570 -0.004 0.000 2.264 349 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 349 I C 2.240 178.343 176.117 -0.024 0.000 1.111 349 I CA 1.083 62.376 61.300 -0.012 0.000 1.382 349 I CB -0.316 37.675 38.000 -0.014 0.000 1.060 349 I HN 0.278 nan 8.210 nan 0.000 0.418 350 L N 0.078 121.287 121.223 -0.024 0.000 2.265 350 L HA -0.225 4.114 4.340 -0.000 0.000 0.215 350 L C 2.610 179.464 176.870 -0.027 0.000 1.117 350 L CA 1.064 55.888 54.840 -0.027 0.000 0.782 350 L CB -0.455 41.592 42.059 -0.020 0.000 0.914 350 L HN 0.371 nan 8.230 nan 0.000 0.441 351 Q N 0.157 119.939 119.800 -0.030 0.000 2.119 351 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 351 Q C 2.355 178.311 176.000 -0.074 0.000 0.972 351 Q CA 1.297 57.074 55.803 -0.043 0.000 0.847 351 Q CB 0.061 28.776 28.738 -0.038 0.000 0.903 351 Q HN 0.524 nan 8.270 nan 0.000 0.433 352 L N -0.522 120.660 121.223 -0.068 0.000 2.056 352 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 352 L C 2.341 179.163 176.870 -0.080 0.000 1.078 352 L CA 0.670 55.440 54.840 -0.116 0.000 0.749 352 L CB -0.324 41.728 42.059 -0.011 0.000 0.901 352 L HN 0.110 nan 8.230 nan 0.000 0.433 353 V N 0.110 120.032 119.914 0.013 0.000 2.332 353 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 353 V C 2.565 178.674 176.094 0.025 0.000 1.055 353 V CA 1.966 64.299 62.300 0.056 0.000 1.038 353 V CB -0.595 31.231 31.823 0.004 0.000 0.651 353 V HN 0.455 nan 8.190 nan 0.000 0.450 354 K N 0.404 120.791 120.400 -0.022 0.000 2.032 354 K HA -0.291 4.028 4.320 -0.000 0.000 0.209 354 K C 2.278 178.852 176.600 -0.044 0.000 1.048 354 K CA 2.199 58.469 56.287 -0.027 0.000 0.927 354 K CB -0.156 32.322 32.500 -0.036 0.000 0.712 354 K HN 0.353 nan 8.250 nan 0.000 0.441 355 K N -0.409 119.921 120.400 -0.117 0.000 2.026 355 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 355 K C 2.008 178.548 176.600 -0.099 0.000 1.048 355 K CA 1.639 57.828 56.287 -0.163 0.000 0.929 355 K CB -0.234 32.082 32.500 -0.307 0.000 0.713 355 K HN 0.155 nan 8.250 nan 0.000 0.439 356 Y N 1.039 121.343 120.300 0.007 0.000 2.293 356 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 356 Y C 2.038 177.942 175.900 0.008 0.000 1.137 356 Y CA 0.992 59.103 58.100 0.019 0.000 1.202 356 Y CB -0.180 38.300 38.460 0.033 0.000 0.990 356 Y HN 0.051 nan 8.280 nan 0.000 0.537 357 K N -0.016 120.464 120.400 0.133 0.000 2.002 357 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 357 K C 2.336 178.967 176.600 0.052 0.000 1.048 357 K CA 1.729 58.055 56.287 0.065 0.000 0.930 357 K CB -0.289 32.228 32.500 0.028 0.000 0.714 357 K HN 0.378 nan 8.250 nan 0.000 0.438 358 S N 0.469 116.192 115.700 0.037 0.000 2.442 358 S HA -0.130 4.340 4.470 -0.000 0.000 0.236 358 S C 1.827 176.450 174.600 0.039 0.000 1.007 358 S CA 1.103 59.318 58.200 0.026 0.000 0.965 358 S CB -0.190 63.014 63.200 0.007 0.000 0.773 358 S HN 0.227 nan 8.310 nan 0.000 0.504 359 M N 0.419 120.059 119.600 0.066 0.000 2.509 359 M HA 0.276 4.755 4.480 -0.000 0.000 0.250 359 M C -0.087 176.259 176.300 0.077 0.000 1.132 359 M CA 0.195 55.538 55.300 0.072 0.000 1.080 359 M CB -0.109 32.557 32.600 0.109 0.000 1.408 359 M HN 0.101 nan 8.290 nan 0.000 0.484 360 K N 1.511 121.964 120.400 0.089 0.000 3.239 360 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 360 K C -0.617 176.048 176.600 0.110 0.000 1.049 360 K CA -0.131 56.208 56.287 0.086 0.000 0.769 360 K CB -1.969 30.580 32.500 0.082 0.000 1.305 360 K HN 0.208 nan 8.250 nan 0.000 0.469 361 L N 1.960 123.262 121.223 0.130 0.000 2.559 361 L HA -0.031 4.309 4.340 -0.000 0.000 0.274 361 L C 0.523 177.498 176.870 0.175 0.000 1.205 361 L CA 1.043 55.962 54.840 0.131 0.000 0.907 361 L CB 0.337 42.441 42.059 0.075 0.000 1.153 361 L HN 0.156 nan 8.230 nan 0.000 0.490 362 E N 3.324 123.633 120.200 0.181 0.000 2.250 362 E HA 0.160 4.510 4.350 -0.000 0.000 0.265 362 E C 0.341 177.034 176.600 0.155 0.000 1.033 362 E CA -0.719 55.806 56.400 0.209 0.000 0.888 362 E CB 1.151 30.999 29.700 0.247 0.000 1.151 362 E HN 0.468 nan 8.360 nan 0.000 0.412 363 K N 1.278 121.760 120.400 0.137 0.000 2.103 363 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 363 K C 1.405 177.960 176.600 -0.075 0.000 1.048 363 K CA 1.758 58.037 56.287 -0.014 0.000 0.930 363 K CB 0.018 32.547 32.500 0.049 0.000 0.716 363 K HN 0.395 nan 8.250 nan 0.000 0.444 364 E N 0.451 120.589 120.200 -0.102 0.000 2.077 364 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 364 E C 1.820 178.211 176.600 -0.348 0.000 0.989 364 E CA 1.735 57.947 56.400 -0.312 0.000 0.800 364 E CB -0.015 29.300 29.700 -0.642 0.000 0.746 364 E HN 0.465 nan 8.360 nan 0.000 0.452 365 E N -0.397 119.680 120.200 -0.205 0.000 2.072 365 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 365 E C 1.807 178.338 176.600 -0.114 0.000 0.982 365 E CA 0.703 57.037 56.400 -0.111 0.000 0.803 365 E CB -0.216 29.498 29.700 0.024 0.000 0.755 365 E HN 0.220 nan 8.360 nan 0.000 0.453 366 F N 2.168 121.947 119.950 -0.286 0.000 2.069 366 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 366 F C 2.209 177.821 175.800 -0.313 0.000 1.113 366 F CA 1.688 59.450 58.000 -0.396 0.000 1.214 366 F CB -0.659 37.878 39.000 -0.772 0.000 0.978 366 F HN -0.078 nan 8.300 nan 0.000 0.474 367 V N -2.353 117.145 119.914 -0.693 0.000 2.626 367 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 367 V C 1.954 177.861 176.094 -0.311 0.000 1.067 367 V CA 2.237 64.151 62.300 -0.642 0.000 1.081 367 V CB -1.637 29.987 31.823 -0.332 0.000 0.686 367 V HN 0.448 nan 8.190 nan 0.000 0.468 368 T N 0.719 115.135 114.554 -0.230 0.000 2.896 368 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 368 T C 1.883 176.530 174.700 -0.088 0.000 1.050 368 T CA 1.580 63.611 62.100 -0.114 0.000 1.140 368 T CB -0.251 68.559 68.868 -0.097 0.000 0.877 368 T HN 0.387 nan 8.240 nan 0.000 0.457 369 L N 0.532 121.677 121.223 -0.130 0.000 2.093 369 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 369 L C 2.761 179.578 176.870 -0.089 0.000 1.085 369 L CA 1.235 56.028 54.840 -0.079 0.000 0.755 369 L CB -0.324 41.698 42.059 -0.063 0.000 0.904 369 L HN 0.190 nan 8.230 nan 0.000 0.435 370 K N -0.101 120.170 120.400 -0.215 0.000 2.002 370 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 370 K C 2.131 178.782 176.600 0.084 0.000 1.048 370 K CA 1.514 57.697 56.287 -0.175 0.000 0.930 370 K CB -0.136 32.073 32.500 -0.485 0.000 0.714 370 K HN 0.291 nan 8.250 nan 0.000 0.438 371 A N 1.303 124.207 122.820 0.140 0.000 1.933 371 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 371 A C 2.058 179.685 177.584 0.073 0.000 1.175 371 A CA 1.323 53.445 52.037 0.141 0.000 0.628 371 A CB -0.536 18.494 19.000 0.050 0.000 0.814 371 A HN 0.274 nan 8.150 nan 0.000 0.444 372 I N -0.387 120.209 120.570 0.043 0.000 2.226 372 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 372 I C 2.972 179.115 176.117 0.043 0.000 1.100 372 I CA 1.007 62.329 61.300 0.035 0.000 1.374 372 I CB -0.367 37.641 38.000 0.013 0.000 1.057 372 I HN 0.378 nan 8.210 nan 0.000 0.413 373 A N 0.674 123.521 122.820 0.045 0.000 1.940 373 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 373 A C 2.237 179.867 177.584 0.076 0.000 1.176 373 A CA 1.583 53.649 52.037 0.049 0.000 0.631 373 A CB -0.714 18.308 19.000 0.038 0.000 0.814 373 A HN 0.397 nan 8.150 nan 0.000 0.446 374 L N -0.387 120.902 121.223 0.110 0.000 2.027 374 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 374 L C 2.621 179.572 176.870 0.136 0.000 1.074 374 L CA 2.223 57.146 54.840 0.139 0.000 0.745 374 L CB -0.804 41.343 42.059 0.147 0.000 0.898 374 L HN 0.303 nan 8.230 nan 0.000 0.433 375 A N -0.790 122.098 122.820 0.113 0.000 2.015 375 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 375 A C 1.858 179.488 177.584 0.077 0.000 1.163 375 A CA 1.611 53.712 52.037 0.105 0.000 0.646 375 A CB -0.747 18.304 19.000 0.085 0.000 0.806 375 A HN 0.588 nan 8.150 nan 0.000 0.448 376 N N -0.369 118.368 118.700 0.061 0.000 2.321 376 N HA 0.034 4.774 4.740 -0.000 0.000 0.242 376 N C 1.024 176.560 175.510 0.044 0.000 1.141 376 N CA 0.672 53.747 53.050 0.041 0.000 0.864 376 N CB -0.018 38.481 38.487 0.020 0.000 1.100 376 N HN 0.323 nan 8.380 nan 0.000 0.510 377 S N -0.862 114.877 115.700 0.064 0.000 2.555 377 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 377 S C 0.101 174.735 174.600 0.056 0.000 0.978 377 S CA 0.081 58.319 58.200 0.064 0.000 0.934 377 S CB -0.106 63.150 63.200 0.093 0.000 0.766 377 S HN 0.301 nan 8.310 nan 0.000 0.533 378 D N 1.487 121.916 120.400 0.048 0.000 2.723 378 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 378 D C -0.067 176.258 176.300 0.042 0.000 1.138 378 D CA 1.038 55.060 54.000 0.036 0.000 0.676 378 D CB -1.695 39.119 40.800 0.023 0.000 1.069 378 D HN 0.572 nan 8.370 nan 0.000 0.430 379 S N -0.288 115.452 115.700 0.066 0.000 2.572 379 S HA 0.241 4.711 4.470 -0.000 0.000 0.279 379 S C 1.681 176.293 174.600 0.019 0.000 1.341 379 S CA -0.148 58.106 58.200 0.090 0.000 1.043 379 S CB 0.758 64.048 63.200 0.149 0.000 0.887 379 S HN 0.325 nan 8.310 nan 0.000 0.516 380 M N 2.400 121.952 119.600 -0.079 0.000 2.495 380 M HA 0.286 4.766 4.480 -0.000 0.000 0.237 380 M C 0.064 176.179 176.300 -0.309 0.000 1.131 380 M CA 0.604 55.773 55.300 -0.218 0.000 1.032 380 M CB -0.364 32.059 32.600 -0.295 0.000 1.513 380 M HN 0.683 nan 8.290 nan 0.000 0.488 381 H N 0.807 119.893 119.070 0.028 0.000 2.505 381 H HA 0.462 5.017 4.556 -0.001 0.000 0.289 381 H C -0.177 175.160 175.328 0.014 0.000 1.052 381 H CA -0.370 55.691 56.048 0.022 0.000 1.156 381 H CB -0.167 29.611 29.762 0.027 0.000 1.507 381 H HN 0.305 nan 8.280 nan 0.000 0.548 382 I N 1.472 122.090 120.570 0.080 0.000 2.588 382 I HA -0.065 4.105 4.170 -0.000 0.000 0.283 382 I C 0.974 177.108 176.117 0.029 0.000 1.119 382 I CA 0.475 61.804 61.300 0.049 0.000 1.419 382 I CB 1.238 39.255 38.000 0.028 0.000 1.394 382 I HN 0.428 nan 8.210 nan 0.000 0.562 383 E N 2.822 123.033 120.200 0.018 0.000 2.075 383 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 383 E C 0.084 176.682 176.600 -0.003 0.000 0.969 383 E CA 0.577 56.981 56.400 0.008 0.000 0.815 383 E CB 0.220 29.921 29.700 0.001 0.000 0.776 383 E HN 0.500 nan 8.360 nan 0.000 0.457 384 D N 0.961 121.354 120.400 -0.012 0.000 2.493 384 D HA 0.093 4.733 4.640 -0.000 0.000 0.235 384 D C 0.809 177.102 176.300 -0.012 0.000 1.117 384 D CA -0.194 53.796 54.000 -0.016 0.000 0.930 384 D CB 1.194 41.978 40.800 -0.027 0.000 1.010 384 D HN -0.183 nan 8.370 nan 0.000 0.514 385 V N 3.198 123.109 119.914 -0.006 0.000 2.392 385 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 385 V C 2.684 178.778 176.094 -0.001 0.000 1.059 385 V CA 2.629 64.928 62.300 -0.002 0.000 1.051 385 V CB -0.824 30.999 31.823 -0.000 0.000 0.658 385 V HN 0.663 nan 8.190 nan 0.000 0.455 386 E N 0.014 120.212 120.200 -0.004 0.000 2.106 386 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 386 E C 2.194 178.790 176.600 -0.006 0.000 0.984 386 E CA 1.585 57.983 56.400 -0.003 0.000 0.806 386 E CB -0.724 28.973 29.700 -0.005 0.000 0.750 386 E HN 0.718 nan 8.360 nan 0.000 0.458 387 A N 0.239 123.051 122.820 -0.014 0.000 1.929 387 A HA 0.111 4.430 4.320 -0.000 0.000 0.216 387 A C 2.670 180.243 177.584 -0.018 0.000 1.176 387 A CA 1.504 53.528 52.037 -0.022 0.000 0.628 387 A CB -0.265 18.712 19.000 -0.038 0.000 0.816 387 A HN 0.422 nan 8.150 nan 0.000 0.444 388 V N -0.175 119.731 119.914 -0.013 0.000 2.453 388 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 388 V C 2.696 178.800 176.094 0.016 0.000 1.048 388 V CA 2.216 64.516 62.300 -0.000 0.000 1.049 388 V CB -0.639 31.187 31.823 0.005 0.000 0.672 388 V HN 0.702 nan 8.190 nan 0.000 0.457 389 Q N 1.053 120.862 119.800 0.015 0.000 2.084 389 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 389 Q C 2.135 178.152 176.000 0.028 0.000 0.978 389 Q CA 2.253 58.071 55.803 0.024 0.000 0.844 389 Q CB -0.376 28.373 28.738 0.019 0.000 0.898 389 Q HN 0.605 nan 8.270 nan 0.000 0.426 390 K N -0.599 119.811 120.400 0.016 0.000 2.057 390 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 390 K C 1.840 178.453 176.600 0.022 0.000 1.049 390 K CA 1.290 57.586 56.287 0.015 0.000 0.931 390 K CB -0.473 32.028 32.500 0.002 0.000 0.714 390 K HN 0.301 nan 8.250 nan 0.000 0.440 391 L N 1.484 122.719 121.223 0.021 0.000 2.012 391 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 391 L C 2.079 178.979 176.870 0.051 0.000 1.073 391 L CA 1.807 56.666 54.840 0.033 0.000 0.748 391 L CB -0.661 41.420 42.059 0.037 0.000 0.891 391 L HN 0.334 nan 8.230 nan 0.000 0.431 392 Q N -0.675 119.159 119.800 0.056 0.000 2.061 392 Q HA -0.228 4.111 4.340 -0.000 0.000 0.204 392 Q C 1.880 177.945 176.000 0.109 0.000 0.984 392 Q CA 1.898 57.744 55.803 0.072 0.000 0.846 392 Q CB -0.209 28.565 28.738 0.060 0.000 0.902 392 Q HN 0.544 nan 8.270 nan 0.000 0.421 393 D N -0.241 120.216 120.400 0.095 0.000 2.117 393 D HA -0.130 4.509 4.640 -0.000 0.000 0.197 393 D C 1.897 178.240 176.300 0.071 0.000 0.987 393 D CA 0.865 54.924 54.000 0.099 0.000 0.829 393 D CB -0.185 40.645 40.800 0.050 0.000 0.961 393 D HN 0.044 nan 8.370 nan 0.000 0.460 394 V N 0.716 120.661 119.914 0.051 0.000 2.358 394 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 394 V C 2.496 178.623 176.094 0.055 0.000 1.047 394 V CA 1.123 63.444 62.300 0.035 0.000 1.035 394 V CB -0.344 31.491 31.823 0.021 0.000 0.658 394 V HN 0.211 nan 8.190 nan 0.000 0.452 395 L N -0.836 120.432 121.223 0.075 0.000 2.109 395 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 395 L C 2.486 179.438 176.870 0.135 0.000 1.086 395 L CA 1.771 56.660 54.840 0.081 0.000 0.760 395 L CB -0.806 41.293 42.059 0.065 0.000 0.910 395 L HN 0.480 nan 8.230 nan 0.000 0.437 396 H N 0.172 119.259 119.070 0.028 0.000 2.353 396 H HA -0.212 4.344 4.556 -0.001 0.000 0.300 396 H C 2.279 177.629 175.328 0.038 0.000 1.090 396 H CA 1.617 57.685 56.048 0.033 0.000 1.327 396 H CB 0.388 30.168 29.762 0.029 0.000 1.383 396 H HN 0.343 nan 8.280 nan 0.000 0.508 397 E N 0.308 120.523 120.200 0.025 0.000 2.077 397 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 397 E C 2.322 178.939 176.600 0.030 0.000 0.989 397 E CA 0.780 57.149 56.400 -0.052 0.000 0.800 397 E CB -0.112 29.558 29.700 -0.050 0.000 0.746 397 E HN 0.568 nan 8.360 nan 0.000 0.452 398 A N 1.171 124.029 122.820 0.062 0.000 1.902 398 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 398 A C 2.140 179.802 177.584 0.130 0.000 1.181 398 A CA 1.395 53.480 52.037 0.081 0.000 0.623 398 A CB -0.641 18.400 19.000 0.068 0.000 0.818 398 A HN 0.390 nan 8.150 nan 0.000 0.443 399 L N 0.362 121.671 121.223 0.143 0.000 2.027 399 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 399 L C 2.780 179.778 176.870 0.214 0.000 1.074 399 L CA 2.741 57.690 54.840 0.183 0.000 0.745 399 L CB -0.777 41.383 42.059 0.168 0.000 0.898 399 L HN 0.676 nan 8.230 nan 0.000 0.433 400 Q N -1.148 118.753 119.800 0.169 0.000 2.124 400 Q HA -0.269 4.070 4.340 -0.000 0.000 0.202 400 Q C 1.844 177.902 176.000 0.096 0.000 0.977 400 Q CA 2.007 57.882 55.803 0.121 0.000 0.850 400 Q CB -0.769 27.997 28.738 0.047 0.000 0.901 400 Q HN 0.607 nan 8.270 nan 0.000 0.429 401 D N -0.163 120.290 120.400 0.088 0.000 2.097 401 D HA -0.234 4.406 4.640 -0.000 0.000 0.195 401 D C 1.738 178.099 176.300 0.103 0.000 0.989 401 D CA 1.317 55.358 54.000 0.068 0.000 0.827 401 D CB -0.283 40.550 40.800 0.054 0.000 0.966 401 D HN 0.455 nan 8.370 nan 0.000 0.456 402 Y N 1.242 121.577 120.300 0.058 0.000 2.114 402 Y HA -0.160 4.389 4.550 -0.000 0.000 0.284 402 Y C 2.083 178.050 175.900 0.111 0.000 1.143 402 Y CA 1.789 59.939 58.100 0.083 0.000 1.135 402 Y CB -0.205 38.312 38.460 0.095 0.000 0.980 402 Y HN -0.073 nan 8.280 nan 0.000 0.499 403 E N 0.452 120.733 120.200 0.134 0.000 2.118 403 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 403 E C 2.410 179.020 176.600 0.017 0.000 0.992 403 E CA 1.164 57.615 56.400 0.086 0.000 0.804 403 E CB -0.794 28.997 29.700 0.153 0.000 0.741 403 E HN 0.597 nan 8.360 nan 0.000 0.458 404 A N 0.778 123.606 122.820 0.013 0.000 1.933 404 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 404 A C 2.414 179.974 177.584 -0.039 0.000 1.175 404 A CA 1.988 54.025 52.037 -0.001 0.000 0.628 404 A CB -0.762 18.241 19.000 0.005 0.000 0.814 404 A HN 0.341 nan 8.150 nan 0.000 0.444 405 G N -2.427 106.321 108.800 -0.086 0.000 2.510 405 G HA2 0.223 4.183 3.960 -0.000 0.000 0.212 405 G HA3 0.223 4.183 3.960 -0.000 0.000 0.212 405 G C 1.566 176.358 174.900 -0.179 0.000 1.151 405 G CA 1.256 46.290 45.100 -0.109 0.000 0.817 405 G HN 0.772 nan 8.290 nan 0.000 0.534 406 Q N -0.083 119.520 119.800 -0.328 0.000 2.424 406 Q HA 0.179 4.519 4.340 -0.000 0.000 0.204 406 Q C 0.927 176.601 176.000 -0.543 0.000 0.933 406 Q CA 0.522 56.048 55.803 -0.461 0.000 0.929 406 Q CB -0.413 27.859 28.738 -0.776 0.000 1.037 406 Q HN 0.654 nan 8.270 nan 0.000 0.511 407 H N -1.152 117.827 119.070 -0.152 0.000 2.511 407 H HA 0.348 4.904 4.556 -0.000 0.000 0.228 407 H C 0.394 175.699 175.328 -0.038 0.000 1.424 407 H CA -0.346 55.662 56.048 -0.067 0.000 1.321 407 H CB 0.359 30.100 29.762 -0.034 0.000 1.720 407 H HN 0.378 nan 8.280 nan 0.000 0.512 408 M N 0.251 119.861 119.600 0.017 0.000 2.460 408 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 408 M C 1.253 177.574 176.300 0.036 0.000 1.071 408 M CA 1.389 56.701 55.300 0.019 0.000 1.096 408 M CB 0.111 32.706 32.600 -0.008 0.000 1.408 408 M HN 0.291 nan 8.290 nan 0.000 0.463 409 E N -0.225 120.006 120.200 0.052 0.000 2.478 409 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 409 E C -0.129 176.506 176.600 0.058 0.000 1.046 409 E CA 0.594 57.026 56.400 0.052 0.000 0.870 409 E CB -0.171 29.565 29.700 0.059 0.000 0.818 409 E HN 0.190 nan 8.360 nan 0.000 0.527 410 D N -0.410 120.033 120.400 0.071 0.000 2.319 410 D HA 0.119 4.759 4.640 -0.000 0.000 0.237 410 D C -2.234 174.098 176.300 0.053 0.000 1.353 410 D CA -1.938 52.095 54.000 0.055 0.000 0.992 410 D CB 1.318 42.148 40.800 0.049 0.000 1.368 410 D HN -0.218 nan 8.370 nan 0.000 0.564 411 P HA 0.043 nan 4.420 nan 0.000 0.245 411 P C 0.542 177.866 177.300 0.040 0.000 1.212 411 P CA 0.122 63.245 63.100 0.038 0.000 0.774 411 P CB 0.483 32.200 31.700 0.029 0.000 0.999 412 R N -0.522 120.000 120.500 0.037 0.000 2.546 412 R HA 0.228 4.567 4.340 -0.000 0.000 0.320 412 R C 1.895 178.217 176.300 0.036 0.000 1.021 412 R CA -0.243 55.879 56.100 0.037 0.000 1.088 412 R CB -0.567 29.751 30.300 0.030 0.000 1.278 412 R HN 0.198 nan 8.270 nan 0.000 0.557 413 R N 0.768 121.288 120.500 0.033 0.000 2.092 413 R HA -0.019 4.321 4.340 -0.000 0.000 0.231 413 R C 1.692 178.015 176.300 0.039 0.000 1.119 413 R CA 1.547 57.656 56.100 0.014 0.000 0.970 413 R CB 0.059 30.336 30.300 -0.039 0.000 0.864 413 R HN 0.147 nan 8.270 nan 0.000 0.440 414 A N 0.108 122.969 122.820 0.068 0.000 1.898 414 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 414 A C 2.299 179.931 177.584 0.081 0.000 1.181 414 A CA 1.605 53.700 52.037 0.098 0.000 0.620 414 A CB -1.077 18.003 19.000 0.134 0.000 0.819 414 A HN 0.555 nan 8.150 nan 0.000 0.442 415 G N -0.271 108.571 108.800 0.071 0.000 2.422 415 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 415 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 415 G C 1.652 176.574 174.900 0.038 0.000 1.146 415 G CA 1.039 46.170 45.100 0.052 0.000 0.769 415 G HN 0.580 nan 8.290 nan 0.000 0.547 416 K N -0.445 119.978 120.400 0.039 0.000 2.097 416 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 416 K C 2.611 179.243 176.600 0.052 0.000 1.049 416 K CA 0.963 57.270 56.287 0.034 0.000 0.933 416 K CB -0.179 32.338 32.500 0.028 0.000 0.717 416 K HN 0.177 nan 8.250 nan 0.000 0.442 417 M N 0.731 120.375 119.600 0.073 0.000 2.086 417 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 417 M C 2.216 178.571 176.300 0.092 0.000 1.067 417 M CA 1.578 56.947 55.300 0.116 0.000 1.116 417 M CB -0.859 31.804 32.600 0.104 0.000 1.348 417 M HN 0.144 nan 8.290 nan 0.000 0.407 418 L N -0.832 120.418 121.223 0.045 0.000 2.131 418 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 418 L C 2.391 179.268 176.870 0.012 0.000 1.092 418 L CA 0.947 55.792 54.840 0.008 0.000 0.759 418 L CB -0.539 41.494 42.059 -0.043 0.000 0.903 418 L HN 0.298 nan 8.230 nan 0.000 0.435 419 M N -0.600 119.009 119.600 0.015 0.000 2.632 419 M HA -0.100 4.380 4.480 -0.000 0.000 0.256 419 M C 1.921 178.218 176.300 -0.006 0.000 1.080 419 M CA 1.436 56.737 55.300 0.003 0.000 1.084 419 M CB -0.338 32.262 32.600 0.000 0.000 1.439 419 M HN 0.387 nan 8.290 nan 0.000 0.509 420 T N -2.775 111.786 114.554 0.011 0.000 3.065 420 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 420 T C 1.559 176.270 174.700 0.018 0.000 1.099 420 T CA 0.061 62.147 62.100 -0.024 0.000 1.063 420 T CB -0.240 68.601 68.868 -0.045 0.000 0.948 420 T HN 0.324 nan 8.240 nan 0.000 0.506 421 L N 0.901 122.149 121.223 0.040 0.000 2.083 421 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 421 L C -0.425 176.454 176.870 0.016 0.000 1.083 421 L CA 1.227 56.090 54.840 0.039 0.000 0.752 421 L CB -1.576 40.499 42.059 0.026 0.000 0.899 421 L HN 0.228 nan 8.230 nan 0.000 0.433 422 P HA -0.202 nan 4.420 nan 0.000 0.215 422 P C 1.778 179.073 177.300 -0.009 0.000 1.153 422 P CA 1.127 64.224 63.100 -0.005 0.000 0.853 422 P CB 0.064 31.758 31.700 -0.009 0.000 0.788 423 L N -0.943 120.268 121.223 -0.019 0.000 2.093 423 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 423 L C 2.069 178.932 176.870 -0.012 0.000 1.085 423 L CA 1.569 56.394 54.840 -0.026 0.000 0.755 423 L CB -1.499 40.526 42.059 -0.057 0.000 0.904 423 L HN -0.130 nan 8.230 nan 0.000 0.435 424 L N -0.185 121.042 121.223 0.007 0.000 2.017 424 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 424 L C 2.725 179.596 176.870 0.003 0.000 1.073 424 L CA 2.089 56.945 54.840 0.027 0.000 0.745 424 L CB -0.781 41.319 42.059 0.068 0.000 0.894 424 L HN 0.345 nan 8.230 nan 0.000 0.432 425 R N -0.403 120.096 120.500 -0.001 0.000 2.081 425 R HA -0.211 4.128 4.340 -0.000 0.000 0.235 425 R C 2.426 178.718 176.300 -0.014 0.000 1.131 425 R CA 2.118 58.211 56.100 -0.012 0.000 0.960 425 R CB -0.701 29.596 30.300 -0.004 0.000 0.856 425 R HN 0.675 nan 8.270 nan 0.000 0.436 426 Q N -0.789 119.006 119.800 -0.008 0.000 2.050 426 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 426 Q C 1.417 177.416 176.000 -0.002 0.000 0.980 426 Q CA 2.231 58.031 55.803 -0.004 0.000 0.840 426 Q CB -0.048 28.688 28.738 -0.004 0.000 0.898 426 Q HN 0.449 nan 8.270 nan 0.000 0.424 427 T N 0.085 114.636 114.554 -0.006 0.000 2.777 427 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 427 T C 1.908 176.599 174.700 -0.014 0.000 1.040 427 T CA 1.298 63.396 62.100 -0.003 0.000 1.141 427 T CB -0.352 68.514 68.868 -0.003 0.000 0.868 427 T HN 0.347 nan 8.240 nan 0.000 0.444 428 S N 0.850 116.528 115.700 -0.037 0.000 2.370 428 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 428 S C 2.192 176.747 174.600 -0.075 0.000 1.033 428 S CA 2.014 60.161 58.200 -0.088 0.000 1.011 428 S CB -0.875 62.251 63.200 -0.124 0.000 0.852 428 S HN 0.494 nan 8.310 nan 0.000 0.457 429 T N 1.933 116.466 114.554 -0.035 0.000 2.746 429 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 429 T C 1.827 176.553 174.700 0.045 0.000 1.039 429 T CA 1.456 63.557 62.100 0.002 0.000 1.142 429 T CB -0.259 68.615 68.868 0.010 0.000 0.866 429 T HN 0.488 nan 8.240 nan 0.000 0.444 430 K N 0.957 121.383 120.400 0.043 0.000 2.057 430 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 430 K C 2.657 179.329 176.600 0.121 0.000 1.049 430 K CA 1.168 57.503 56.287 0.080 0.000 0.931 430 K CB -0.267 32.270 32.500 0.061 0.000 0.714 430 K HN 0.279 nan 8.250 nan 0.000 0.440 431 A N 1.059 123.922 122.820 0.071 0.000 1.858 431 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 431 A C 2.386 180.070 177.584 0.167 0.000 1.190 431 A CA 1.543 53.626 52.037 0.077 0.000 0.617 431 A CB -0.751 18.244 19.000 -0.009 0.000 0.827 431 A HN 0.069 nan 8.150 nan 0.000 0.443 432 V N -0.117 119.876 119.914 0.132 0.000 2.332 432 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 432 V C 2.636 179.021 176.094 0.484 0.000 1.055 432 V CA 2.307 64.785 62.300 0.296 0.000 1.038 432 V CB -0.979 30.976 31.823 0.219 0.000 0.651 432 V HN 0.633 nan 8.190 nan 0.000 0.450 433 Q N -1.151 118.843 119.800 0.324 0.000 2.170 433 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 433 Q C 2.368 178.554 176.000 0.310 0.000 0.976 433 Q CA 1.561 57.539 55.803 0.293 0.000 0.858 433 Q CB -0.221 28.613 28.738 0.160 0.000 0.907 433 Q HN 0.716 nan 8.270 nan 0.000 0.433 434 H N -0.424 118.769 119.070 0.205 0.000 2.428 434 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 434 H C 1.740 177.183 175.328 0.192 0.000 1.062 434 H CA 0.997 57.142 56.048 0.163 0.000 1.350 434 H CB -0.056 29.781 29.762 0.125 0.000 1.403 434 H HN 0.238 nan 8.280 nan 0.000 0.533 435 F N 1.030 121.129 119.950 0.249 0.000 2.161 435 F HA -0.236 4.291 4.527 -0.001 0.000 0.300 435 F C 1.559 177.311 175.800 -0.079 0.000 1.089 435 F CA 1.360 59.395 58.000 0.059 0.000 1.282 435 F CB -0.762 38.191 39.000 -0.079 0.000 1.010 435 F HN 0.084 nan 8.300 nan 0.000 0.485 436 Y N 0.111 120.357 120.300 -0.091 0.000 2.206 436 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 436 Y C 2.404 178.201 175.900 -0.171 0.000 1.123 436 Y CA 1.634 59.597 58.100 -0.227 0.000 1.142 436 Y CB -1.223 37.188 38.460 -0.081 0.000 1.006 436 Y HN 0.074 nan 8.280 nan 0.000 0.518 437 N N 0.799 119.527 118.700 0.047 0.000 2.061 437 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 437 N C 1.414 176.853 175.510 -0.119 0.000 1.030 437 N CA 0.810 53.826 53.050 -0.057 0.000 0.856 437 N CB -0.666 37.753 38.487 -0.113 0.000 1.023 437 N HN 0.216 nan 8.380 nan 0.000 0.424 446 M N 0.386 119.999 119.600 0.021 0.000 2.169 446 M HA -0.324 4.155 4.480 -0.000 0.000 0.196 446 M C 1.527 177.893 176.300 0.111 0.000 0.355 446 M CA 1.588 56.911 55.300 0.037 0.000 0.396 446 M CB -2.011 30.588 32.600 -0.002 0.000 1.125 446 M HN 1.201 nan 8.290 nan 0.000 0.939 447 H N -0.837 118.307 119.070 0.124 0.000 2.422 447 H HA -0.012 4.543 4.556 -0.000 0.000 0.298 447 H C 2.062 177.468 175.328 0.129 0.000 1.098 447 H CA 3.199 59.348 56.048 0.168 0.000 1.315 447 H CB -0.325 29.499 29.762 0.103 0.000 1.382 447 H HN 0.767 nan 8.280 nan 0.000 0.523 448 K N 0.463 120.914 120.400 0.085 0.000 1.985 448 K HA 0.113 4.433 4.320 -0.000 0.000 0.210 448 K C 2.444 179.089 176.600 0.074 0.000 1.047 448 K CA 1.617 57.940 56.287 0.059 0.000 0.932 448 K CB -1.094 31.430 32.500 0.040 0.000 0.716 448 K HN 0.470 nan 8.250 nan 0.000 0.439 449 L N -0.334 120.943 121.223 0.090 0.000 2.093 449 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 449 L C 2.329 179.304 176.870 0.175 0.000 1.085 449 L CA 1.550 56.449 54.840 0.097 0.000 0.755 449 L CB -0.469 41.633 42.059 0.072 0.000 0.904 449 L HN 0.555 nan 8.230 nan 0.000 0.435 450 F N -1.150 118.799 119.950 -0.001 0.000 2.091 450 F HA -0.337 4.190 4.527 -0.000 0.000 0.299 450 F C 2.225 178.025 175.800 -0.001 0.000 1.103 450 F CA 1.148 59.147 58.000 -0.001 0.000 1.228 450 F CB 0.075 39.074 39.000 -0.002 0.000 0.984 450 F HN 0.140 nan 8.300 nan 0.000 0.477 451 L N 1.407 122.628 121.223 -0.004 0.000 2.191 451 L HA -0.165 4.174 4.340 -0.000 0.000 0.212 451 L C 2.680 179.516 176.870 -0.056 0.000 1.103 451 L CA 2.228 56.989 54.840 -0.133 0.000 0.769 451 L CB -1.120 40.889 42.059 -0.083 0.000 0.908 451 L HN 0.313 nan 8.230 nan 0.000 0.438 452 E N -1.115 119.092 120.200 0.012 0.000 2.216 452 E HA -0.140 4.209 4.350 -0.000 0.000 0.192 452 E C 1.976 178.593 176.600 0.028 0.000 0.988 452 E CA 1.309 57.720 56.400 0.017 0.000 0.834 452 E CB -0.645 29.073 29.700 0.030 0.000 0.772 452 E HN 0.607 nan 8.360 nan 0.000 0.479 453 M N -0.264 119.375 119.600 0.065 0.000 2.288 453 M HA 0.164 4.644 4.480 -0.000 0.000 0.266 453 M C 2.308 178.634 176.300 0.043 0.000 1.072 453 M CA 0.905 56.253 55.300 0.081 0.000 1.132 453 M CB 0.027 32.727 32.600 0.166 0.000 1.386 453 M HN 0.225 nan 8.290 nan 0.000 0.432 454 L N 0.007 121.224 121.223 -0.010 0.000 2.270 454 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 454 L C 1.828 178.673 176.870 -0.041 0.000 1.104 454 L CA 0.082 54.890 54.840 -0.053 0.000 0.804 454 L CB -0.992 40.969 42.059 -0.162 0.000 0.937 454 L HN 0.296 nan 8.230 nan 0.000 0.450 455 E N 0.000 120.179 120.200 -0.035 0.000 2.725 455 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 455 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 455 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440