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 2qch_1_A DATA FIRST_RESID 224 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE GGDNLGQQYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRL 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 224 E HA 0.000 nan 4.350 nan 0.000 0.291 224 E C 0.000 176.579 176.600 -0.035 0.000 1.382 224 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 224 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 225 L N 2.184 123.400 121.223 -0.012 0.000 2.322 225 L HA 0.700 5.043 4.340 0.005 0.000 0.269 225 L C 0.393 177.258 176.870 -0.009 0.000 1.012 225 L CA -1.212 53.627 54.840 -0.001 0.000 0.815 225 L CB 1.909 43.988 42.059 0.033 0.000 1.295 225 L HN 0.700 nan 8.230 nan 0.000 0.438 226 S N -0.237 115.467 115.700 0.007 0.000 2.632 226 S HA 0.314 4.787 4.470 0.005 0.000 0.267 226 S C 0.982 175.640 174.600 0.097 0.000 1.276 226 S CA -0.481 57.736 58.200 0.030 0.000 0.998 226 S CB 0.522 63.770 63.200 0.081 0.000 0.953 226 S HN 0.480 nan 8.310 nan 0.000 0.547 227 F N 0.897 120.964 119.950 0.196 0.000 2.154 227 F HA -0.036 4.493 4.527 0.004 0.000 0.301 227 F C 2.734 178.595 175.800 0.103 0.000 1.087 227 F CA 0.962 59.013 58.000 0.085 0.000 1.274 227 F CB -0.816 38.194 39.000 0.017 0.000 1.009 227 F HN 0.822 nan 8.300 nan 0.000 0.485 228 G N -0.310 108.666 108.800 0.293 0.000 2.402 228 G HA2 -0.180 3.783 3.960 0.005 0.000 0.216 228 G HA3 -0.180 3.783 3.960 0.005 0.000 0.216 228 G C 1.821 176.804 174.900 0.138 0.000 1.162 228 G CA 0.783 46.001 45.100 0.196 0.000 0.777 228 G HN 0.436 nan 8.290 nan 0.000 0.539 229 A N 0.987 123.879 122.820 0.121 0.000 1.877 229 A HA 0.001 4.324 4.320 0.005 0.000 0.216 229 A C 2.430 180.065 177.584 0.085 0.000 1.186 229 A CA 1.657 53.745 52.037 0.084 0.000 0.620 229 A CB -0.432 18.606 19.000 0.063 0.000 0.822 229 A HN 0.338 nan 8.150 nan 0.000 0.443 230 R N -0.364 120.203 120.500 0.112 0.000 2.127 230 R HA -0.106 4.237 4.340 0.005 0.000 0.238 230 R C 2.237 178.589 176.300 0.087 0.000 1.134 230 R CA 1.151 57.315 56.100 0.106 0.000 0.975 230 R CB -0.493 29.902 30.300 0.157 0.000 0.865 230 R HN 0.509 nan 8.270 nan 0.000 0.447 231 A N 1.003 123.884 122.820 0.103 0.000 2.178 231 A HA -0.144 4.179 4.320 0.005 0.000 0.218 231 A C 1.305 178.921 177.584 0.054 0.000 1.157 231 A CA 1.169 53.253 52.037 0.077 0.000 0.689 231 A CB -0.100 18.954 19.000 0.089 0.000 0.787 231 A HN 0.328 nan 8.150 nan 0.000 0.465 232 E N -0.734 119.496 120.200 0.050 0.000 2.501 232 E HA 0.236 4.589 4.350 0.005 0.000 0.201 232 E C -0.538 176.075 176.600 0.022 0.000 1.016 232 E CA -0.435 55.986 56.400 0.035 0.000 0.920 232 E CB 0.177 29.900 29.700 0.037 0.000 1.023 232 E HN 0.522 nan 8.360 nan 0.000 0.474 233 L N 2.843 124.078 121.223 0.020 0.000 2.514 233 L HA -0.017 4.326 4.340 0.005 0.000 0.280 233 L C -1.025 175.839 176.870 -0.009 0.000 1.223 233 L CA -0.977 53.866 54.840 0.005 0.000 0.864 233 L CB 0.246 42.303 42.059 -0.003 0.000 1.118 233 L HN -0.049 nan 8.230 nan 0.000 0.494 234 P HA -0.179 nan 4.420 nan 0.000 0.215 234 P C 0.512 177.792 177.300 -0.033 0.000 1.157 234 P CA 1.515 64.604 63.100 -0.019 0.000 0.874 234 P CB 0.091 31.781 31.700 -0.017 0.000 0.790 235 R N -0.521 119.950 120.500 -0.048 0.000 3.081 235 R HA 0.350 4.693 4.340 0.005 0.000 0.280 235 R C 0.408 176.656 176.300 -0.087 0.000 1.372 235 R CA -0.330 55.729 56.100 -0.069 0.000 1.242 235 R CB -0.697 29.553 30.300 -0.083 0.000 1.316 235 R HN 0.270 nan 8.270 nan 0.000 0.585 236 I N 0.320 120.855 120.570 -0.058 0.000 2.412 236 I HA 0.131 4.304 4.170 0.005 0.000 0.296 236 I C 0.262 176.375 176.117 -0.006 0.000 0.987 236 I CA -0.884 60.394 61.300 -0.038 0.000 1.180 236 I CB 0.944 38.936 38.000 -0.014 0.000 1.340 236 I HN 0.220 nan 8.210 nan 0.000 0.455 237 H N 8.492 127.522 119.070 -0.066 0.000 2.848 237 H HA 0.117 4.676 4.556 0.005 0.000 0.341 237 H C -1.850 173.466 175.328 -0.020 0.000 1.060 237 H CA -1.081 54.940 56.048 -0.045 0.000 1.444 237 H CB 1.501 31.229 29.762 -0.058 0.000 1.446 237 H HN 0.426 nan 8.280 nan 0.000 0.583 238 P HA -0.216 nan 4.420 nan 0.000 0.218 238 P C 1.537 178.939 177.300 0.170 0.000 1.152 238 P CA 1.333 64.493 63.100 0.100 0.000 0.857 238 P CB 0.253 32.012 31.700 0.099 0.000 0.787 239 V N -0.689 119.404 119.914 0.298 0.000 2.379 239 V HA -0.154 3.969 4.120 0.005 0.000 0.245 239 V C 2.467 178.587 176.094 0.043 0.000 1.044 239 V CA 1.916 64.296 62.300 0.132 0.000 1.036 239 V CB -2.005 29.841 31.823 0.037 0.000 0.664 239 V HN 0.079 nan 8.190 nan 0.000 0.453 240 A N 0.094 122.936 122.820 0.037 0.000 1.898 240 A HA -0.210 4.113 4.320 0.005 0.000 0.216 240 A C 2.572 180.166 177.584 0.017 0.000 1.181 240 A CA 2.162 54.194 52.037 -0.008 0.000 0.620 240 A CB -0.881 18.113 19.000 -0.010 0.000 0.819 240 A HN 0.472 nan 8.150 nan 0.000 0.442 241 S N -0.422 115.305 115.700 0.046 0.000 2.359 241 S HA -0.249 4.224 4.470 0.005 0.000 0.224 241 S C 2.154 176.779 174.600 0.041 0.000 1.035 241 S CA 2.073 60.300 58.200 0.045 0.000 1.018 241 S CB -0.351 62.877 63.200 0.047 0.000 0.876 241 S HN 0.599 nan 8.310 nan 0.000 0.448 242 K N 0.003 120.428 120.400 0.041 0.000 2.032 242 K HA -0.148 4.175 4.320 0.005 0.000 0.209 242 K C 2.190 178.802 176.600 0.019 0.000 1.048 242 K CA 1.656 57.963 56.287 0.033 0.000 0.927 242 K CB -0.433 32.090 32.500 0.037 0.000 0.712 242 K HN 0.380 nan 8.250 nan 0.000 0.441 243 L N 1.688 122.913 121.223 0.004 0.000 1.970 243 L HA -0.181 4.162 4.340 0.005 0.000 0.212 243 L C 2.068 178.913 176.870 -0.040 0.000 1.071 243 L CA 1.663 56.489 54.840 -0.023 0.000 0.751 243 L CB -0.663 41.362 42.059 -0.057 0.000 0.889 243 L HN 0.230 nan 8.230 nan 0.000 0.432 244 L N -0.819 120.382 121.223 -0.035 0.000 2.187 244 L HA -0.207 4.136 4.340 0.005 0.000 0.213 244 L C 2.768 179.678 176.870 0.068 0.000 1.100 244 L CA 1.261 56.090 54.840 -0.018 0.000 0.765 244 L CB -0.496 41.598 42.059 0.058 0.000 0.904 244 L HN 0.260 nan 8.230 nan 0.000 0.437 245 R N -0.078 120.459 120.500 0.062 0.000 2.062 245 R HA -0.134 4.208 4.340 0.005 0.000 0.229 245 R C 2.273 178.613 176.300 0.066 0.000 1.128 245 R CA 1.552 57.699 56.100 0.078 0.000 0.960 245 R CB -0.368 29.968 30.300 0.059 0.000 0.855 245 R HN 0.314 nan 8.270 nan 0.000 0.432 246 L N -1.586 119.660 121.223 0.038 0.000 2.141 246 L HA -0.003 4.339 4.340 0.005 0.000 0.209 246 L C 2.082 178.961 176.870 0.016 0.000 1.094 246 L CA 1.521 56.379 54.840 0.028 0.000 0.763 246 L CB -0.647 41.429 42.059 0.029 0.000 0.908 246 L HN 0.019 nan 8.230 nan 0.000 0.437 247 M N -0.295 119.307 119.600 0.003 0.000 2.065 247 M HA -0.243 4.239 4.480 0.005 0.000 0.259 247 M C 2.532 178.895 176.300 0.105 0.000 1.071 247 M CA 2.290 57.590 55.300 0.001 0.000 1.109 247 M CB -0.443 32.055 32.600 -0.171 0.000 1.313 247 M HN 0.409 nan 8.290 nan 0.000 0.408 248 Q N 0.732 120.678 119.800 0.243 0.000 2.020 248 Q HA -0.197 4.146 4.340 0.005 0.000 0.202 248 Q C 1.903 177.973 176.000 0.116 0.000 0.982 248 Q CA 1.981 57.985 55.803 0.336 0.000 0.838 248 Q CB -0.220 28.719 28.738 0.334 0.000 0.899 248 Q HN 0.345 nan 8.270 nan 0.000 0.423 249 K N -0.084 120.358 120.400 0.070 0.000 2.044 249 K HA -0.205 4.118 4.320 0.005 0.000 0.210 249 K C 1.430 178.002 176.600 -0.047 0.000 1.049 249 K CA 1.840 58.141 56.287 0.022 0.000 0.927 249 K CB -0.027 32.489 32.500 0.026 0.000 0.713 249 K HN 0.104 nan 8.250 nan 0.000 0.443 250 K N 0.275 120.623 120.400 -0.087 0.000 2.393 250 K HA 0.044 4.367 4.320 0.005 0.000 0.193 250 K C -0.554 175.860 176.600 -0.310 0.000 1.026 250 K CA 0.216 56.422 56.287 -0.135 0.000 1.064 250 K CB 0.503 32.962 32.500 -0.069 0.000 0.833 250 K HN 0.200 nan 8.250 nan 0.000 0.521 251 E N 1.192 121.051 120.200 -0.568 0.000 2.252 251 E HA -0.196 4.157 4.350 0.005 0.000 0.218 251 E C -0.658 175.359 176.600 -0.971 0.000 1.253 251 E CA 0.593 56.176 56.400 -1.363 0.000 0.705 251 E CB -1.448 27.592 29.700 -1.099 0.000 1.172 251 E HN 0.203 nan 8.360 nan 0.000 0.369 252 T N 0.707 114.980 114.554 -0.468 0.000 2.971 252 T HA 0.412 4.765 4.350 0.005 0.000 0.304 252 T C -0.742 174.051 174.700 0.155 0.000 1.038 252 T CA -0.713 61.362 62.100 -0.040 0.000 1.007 252 T CB 0.876 69.718 68.868 -0.043 0.000 1.055 252 T HN 0.242 nan 8.240 nan 0.000 0.451 253 N N 4.712 123.586 118.700 0.289 0.000 2.598 253 N HA 0.245 4.988 4.740 0.005 0.000 0.309 253 N C -0.866 174.706 175.510 0.103 0.000 1.645 253 N CA -0.532 52.592 53.050 0.123 0.000 0.936 253 N CB 0.349 38.912 38.487 0.126 0.000 1.323 253 N HN 0.419 nan 8.380 nan 0.000 0.497 254 L N 0.308 121.579 121.223 0.080 0.000 2.305 254 L HA 0.531 4.874 4.340 0.005 0.000 0.284 254 L C -0.859 176.020 176.870 0.015 0.000 1.013 254 L CA -0.813 54.063 54.840 0.061 0.000 0.819 254 L CB 1.357 43.460 42.059 0.072 0.000 1.227 254 L HN 0.311 nan 8.230 nan 0.000 0.417 255 C N 6.345 125.652 119.300 0.012 0.000 2.307 255 C HA 0.602 5.065 4.460 0.005 0.000 0.340 255 C C -0.107 174.861 174.990 -0.037 0.000 1.275 255 C CA -0.940 58.081 59.018 0.005 0.000 1.811 255 C CB 0.102 27.877 27.740 0.059 0.000 2.372 255 C HN 0.852 nan 8.230 nan 0.000 0.531 256 L N 6.100 127.276 121.223 -0.079 0.000 2.281 256 L HA 0.426 4.769 4.340 0.005 0.000 0.285 256 L C 0.384 177.196 176.870 -0.097 0.000 1.074 256 L CA 0.805 55.579 54.840 -0.109 0.000 0.817 256 L CB 1.320 43.288 42.059 -0.152 0.000 1.168 256 L HN 0.743 nan 8.230 nan 0.000 0.434 257 S N 4.684 120.331 115.700 -0.088 0.000 2.409 257 S HA 0.608 5.081 4.470 0.005 0.000 0.308 257 S C 0.302 174.862 174.600 -0.067 0.000 1.080 257 S CA -0.399 57.753 58.200 -0.079 0.000 1.081 257 S CB -0.007 63.164 63.200 -0.050 0.000 1.009 257 S HN 0.886 nan 8.310 nan 0.000 0.502 258 A N 4.661 127.436 122.820 -0.075 0.000 3.004 258 A HA 0.274 4.597 4.320 0.005 0.000 0.286 258 A C 0.020 177.589 177.584 -0.025 0.000 1.632 258 A CA -0.509 51.494 52.037 -0.057 0.000 1.339 258 A CB -0.235 18.723 19.000 -0.070 0.000 1.136 258 A HN 0.752 nan 8.150 nan 0.000 0.577 259 D N 2.072 122.469 120.400 -0.005 0.000 2.845 259 D HA 0.247 4.890 4.640 0.005 0.000 0.235 259 D C 0.378 176.674 176.300 -0.006 0.000 1.158 259 D CA 0.388 54.398 54.000 0.017 0.000 0.990 259 D CB 0.366 41.181 40.800 0.024 0.000 1.094 259 D HN 0.393 nan 8.370 nan 0.000 0.486 260 V N -1.807 118.101 119.914 -0.009 0.000 2.994 260 V HA 0.612 4.734 4.120 0.005 0.000 0.318 260 V C 0.900 176.990 176.094 -0.007 0.000 1.085 260 V CA -0.843 61.450 62.300 -0.011 0.000 0.998 260 V CB 1.985 33.799 31.823 -0.014 0.000 1.063 260 V HN 0.104 nan 8.190 nan 0.000 0.447 261 S N 1.189 116.887 115.700 -0.003 0.000 2.578 261 S HA 0.485 4.958 4.470 0.005 0.000 0.231 261 S C -0.002 174.606 174.600 0.014 0.000 0.994 261 S CA -0.255 57.948 58.200 0.006 0.000 0.956 261 S CB -0.469 62.733 63.200 0.004 0.000 0.870 261 S HN 0.595 nan 8.310 nan 0.000 0.494 262 L N 1.439 122.667 121.223 0.008 0.000 2.341 262 L HA 0.654 4.997 4.340 0.005 0.000 0.278 262 L C 1.231 178.104 176.870 0.004 0.000 1.005 262 L CA -0.743 54.102 54.840 0.008 0.000 0.818 262 L CB 1.617 43.678 42.059 0.003 0.000 1.259 262 L HN 0.169 nan 8.230 nan 0.000 0.418 263 A N 2.399 125.223 122.820 0.006 0.000 1.972 263 A HA -0.180 4.143 4.320 0.005 0.000 0.219 263 A C 2.209 179.786 177.584 -0.012 0.000 1.169 263 A CA 1.478 53.511 52.037 -0.007 0.000 0.635 263 A CB -0.300 18.690 19.000 -0.016 0.000 0.810 263 A HN 0.808 nan 8.150 nan 0.000 0.446 264 R N 0.065 120.560 120.500 -0.008 0.000 2.115 264 R HA -0.038 4.305 4.340 0.005 0.000 0.226 264 R C 1.963 178.259 176.300 -0.006 0.000 1.100 264 R CA 1.813 57.909 56.100 -0.007 0.000 0.980 264 R CB -0.415 29.881 30.300 -0.006 0.000 0.875 264 R HN 0.702 nan 8.270 nan 0.000 0.445 265 E N -0.608 119.588 120.200 -0.007 0.000 2.076 265 E HA -0.137 4.216 4.350 0.005 0.000 0.190 265 E C 1.693 178.284 176.600 -0.015 0.000 0.979 265 E CA 0.801 57.195 56.400 -0.010 0.000 0.807 265 E CB -0.090 29.604 29.700 -0.010 0.000 0.761 265 E HN 0.214 nan 8.360 nan 0.000 0.454 266 L N 1.069 122.282 121.223 -0.016 0.000 2.013 266 L HA -0.199 4.144 4.340 0.005 0.000 0.212 266 L C 2.047 178.910 176.870 -0.012 0.000 1.073 266 L CA 1.733 56.560 54.840 -0.021 0.000 0.753 266 L CB -0.446 41.599 42.059 -0.023 0.000 0.890 266 L HN 0.222 nan 8.230 nan 0.000 0.432 267 L N -1.329 119.893 121.223 -0.002 0.000 2.156 267 L HA -0.164 4.179 4.340 0.005 0.000 0.208 267 L C 2.580 179.463 176.870 0.022 0.000 1.095 267 L CA 0.991 55.842 54.840 0.018 0.000 0.770 267 L CB -0.461 41.605 42.059 0.012 0.000 0.914 267 L HN 0.412 nan 8.230 nan 0.000 0.439 268 Q N -0.199 119.605 119.800 0.006 0.000 2.123 268 Q HA -0.122 4.221 4.340 0.005 0.000 0.199 268 Q C 2.337 178.329 176.000 -0.012 0.000 0.966 268 Q CA 1.098 56.903 55.803 0.003 0.000 0.845 268 Q CB 0.065 28.802 28.738 -0.003 0.000 0.907 268 Q HN 0.494 nan 8.270 nan 0.000 0.439 269 L N -0.114 121.093 121.223 -0.027 0.000 2.023 269 L HA -0.127 4.216 4.340 0.005 0.000 0.205 269 L C 2.535 179.355 176.870 -0.085 0.000 1.073 269 L CA 0.900 55.707 54.840 -0.055 0.000 0.745 269 L CB -0.670 41.353 42.059 -0.061 0.000 0.900 269 L HN 0.188 nan 8.230 nan 0.000 0.435 270 A N 0.108 122.885 122.820 -0.072 0.000 1.915 270 A HA -0.363 3.960 4.320 0.005 0.000 0.220 270 A C 2.022 179.613 177.584 0.011 0.000 1.198 270 A CA 2.556 54.550 52.037 -0.071 0.000 0.647 270 A CB -0.847 18.202 19.000 0.081 0.000 0.825 270 A HN 0.480 nan 8.150 nan 0.000 0.456 271 D N -0.644 119.795 120.400 0.065 0.000 2.097 271 D HA -0.013 4.630 4.640 0.005 0.000 0.195 271 D C 2.135 178.378 176.300 -0.095 0.000 0.989 271 D CA 1.789 55.851 54.000 0.103 0.000 0.827 271 D CB -0.347 40.529 40.800 0.127 0.000 0.966 271 D HN 0.344 nan 8.370 nan 0.000 0.456 272 A N -0.377 122.396 122.820 -0.077 0.000 1.897 272 A HA -0.035 4.288 4.320 0.005 0.000 0.215 272 A C 2.020 179.513 177.584 -0.152 0.000 1.181 272 A CA 0.923 52.901 52.037 -0.098 0.000 0.620 272 A CB -0.368 18.599 19.000 -0.056 0.000 0.821 272 A HN 0.303 nan 8.150 nan 0.000 0.443 273 L N -0.528 120.596 121.223 -0.165 0.000 2.585 273 L HA 0.224 4.567 4.340 0.005 0.000 0.226 273 L C 2.406 179.137 176.870 -0.232 0.000 1.113 273 L CA 0.808 55.544 54.840 -0.172 0.000 0.876 273 L CB -0.728 41.241 42.059 -0.150 0.000 1.072 273 L HN 0.350 nan 8.230 nan 0.000 0.468 274 G N 1.414 110.033 108.800 -0.302 0.000 2.599 274 G HA2 -0.269 3.694 3.960 0.005 0.000 0.219 274 G HA3 -0.269 3.694 3.960 0.005 0.000 0.219 274 G C -0.581 174.275 174.900 -0.075 0.000 1.193 274 G CA 1.008 45.986 45.100 -0.204 0.000 0.778 274 G HN 0.297 nan 8.290 nan 0.000 0.589 275 P HA 0.014 nan 4.420 nan 0.000 0.221 275 P C 1.855 179.134 177.300 -0.035 0.000 1.145 275 P CA 1.374 64.451 63.100 -0.038 0.000 0.795 275 P CB 0.045 31.709 31.700 -0.059 0.000 0.775 276 S N -0.826 114.834 115.700 -0.067 0.000 2.528 276 S HA 0.117 4.590 4.470 0.005 0.000 0.219 276 S C 1.068 175.643 174.600 -0.042 0.000 0.985 276 S CA -0.045 58.123 58.200 -0.052 0.000 0.914 276 S CB -0.523 62.647 63.200 -0.050 0.000 0.776 276 S HN 0.196 nan 8.310 nan 0.000 0.526 277 I N -1.201 119.338 120.570 -0.052 0.000 2.603 277 I HA 0.442 4.615 4.170 0.005 0.000 0.300 277 I C 1.134 177.267 176.117 0.028 0.000 1.017 277 I CA -1.162 60.108 61.300 -0.050 0.000 1.098 277 I CB 1.555 39.455 38.000 -0.167 0.000 1.279 277 I HN 0.117 nan 8.210 nan 0.000 0.437 278 C N 3.295 122.612 119.300 0.030 0.000 2.563 278 C HA 0.468 4.931 4.460 0.005 0.000 0.268 278 C C 0.522 175.586 174.990 0.124 0.000 1.365 278 C CA -0.212 58.843 59.018 0.061 0.000 1.754 278 C CB -0.599 27.133 27.740 -0.014 0.000 1.932 278 C HN 0.874 nan 8.230 nan 0.000 0.536 279 M N 0.401 120.057 119.600 0.093 0.000 2.414 279 M HA 0.542 5.025 4.480 0.005 0.000 0.287 279 M C -2.351 173.962 176.300 0.022 0.000 1.181 279 M CA -0.601 54.786 55.300 0.145 0.000 0.933 279 M CB 1.933 34.605 32.600 0.120 0.000 1.732 279 M HN 0.163 nan 8.290 nan 0.000 0.486 280 L N 4.209 125.480 121.223 0.081 0.000 2.298 280 L HA 0.546 4.889 4.340 0.005 0.000 0.284 280 L C -0.893 176.011 176.870 0.058 0.000 1.013 280 L CA -0.055 54.758 54.840 -0.045 0.000 0.824 280 L CB 1.206 43.194 42.059 -0.119 0.000 1.221 280 L HN 0.657 nan 8.230 nan 0.000 0.418 281 K N 3.481 123.857 120.400 -0.040 0.000 2.234 281 K HA 0.482 4.805 4.320 0.005 0.000 0.277 281 K C -0.596 175.854 176.600 -0.251 0.000 1.038 281 K CA -0.364 55.797 56.287 -0.210 0.000 0.888 281 K CB 0.760 33.086 32.500 -0.290 0.000 1.091 281 K HN 0.753 nan 8.250 nan 0.000 0.467 282 T N 0.426 114.810 114.554 -0.283 0.000 2.945 282 T HA 0.327 4.680 4.350 0.005 0.000 0.286 282 T C -0.304 174.167 174.700 -0.382 0.000 1.025 282 T CA -0.808 61.165 62.100 -0.212 0.000 1.039 282 T CB 1.248 70.081 68.868 -0.058 0.000 1.068 282 T HN 0.535 nan 8.240 nan 0.000 0.497 283 H N 2.053 121.024 119.070 -0.164 0.000 2.541 283 H HA 0.305 4.863 4.556 0.004 0.000 0.246 283 H C 1.094 176.286 175.328 -0.226 0.000 1.341 283 H CA -0.465 55.467 56.048 -0.193 0.000 1.469 283 H CB 1.301 30.966 29.762 -0.161 0.000 1.472 283 H HN 0.580 nan 8.280 nan 0.000 0.503 284 V N 2.304 122.081 119.914 -0.227 0.000 2.469 284 V HA -0.223 3.900 4.120 0.005 0.000 0.251 284 V C 1.732 177.480 176.094 -0.578 0.000 1.064 284 V CA 2.540 64.565 62.300 -0.458 0.000 1.066 284 V CB 0.023 31.395 31.823 -0.752 0.000 0.667 284 V HN 0.681 nan 8.190 nan 0.000 0.461 285 D N 0.224 120.310 120.400 -0.523 0.000 2.363 285 D HA -0.082 4.561 4.640 0.005 0.000 0.226 285 D C 1.432 177.711 176.300 -0.035 0.000 1.020 285 D CA 1.042 54.911 54.000 -0.217 0.000 0.892 285 D CB -0.206 40.566 40.800 -0.046 0.000 0.900 285 D HN 0.717 nan 8.370 nan 0.000 0.531 286 I N -2.877 117.657 120.570 -0.060 0.000 4.154 286 I HA 0.268 4.441 4.170 0.005 0.000 0.334 286 I C -0.116 176.002 176.117 0.002 0.000 1.371 286 I CA -0.570 60.713 61.300 -0.027 0.000 1.110 286 I CB 0.182 38.142 38.000 -0.066 0.000 1.085 286 I HN -0.239 nan 8.210 nan 0.000 0.398 287 L N 2.525 123.756 121.223 0.012 0.000 2.315 287 L HA 0.289 4.632 4.340 0.005 0.000 0.283 287 L C 0.876 177.809 176.870 0.105 0.000 1.089 287 L CA -0.193 54.681 54.840 0.057 0.000 0.833 287 L CB 0.296 42.407 42.059 0.086 0.000 1.170 287 L HN 0.225 nan 8.230 nan 0.000 0.442 288 N N 1.924 120.669 118.700 0.076 0.000 2.381 288 N HA -0.117 4.626 4.740 0.005 0.000 0.182 288 N C 0.342 175.911 175.510 0.098 0.000 1.025 288 N CA 0.833 53.930 53.050 0.078 0.000 0.888 288 N CB 0.008 38.523 38.487 0.047 0.000 0.965 288 N HN 0.644 nan 8.380 nan 0.000 0.438 289 D N -1.128 119.334 120.400 0.102 0.000 2.804 289 D HA 0.016 4.659 4.640 0.005 0.000 0.308 289 D C -0.237 176.126 176.300 0.104 0.000 1.371 289 D CA -0.777 53.274 54.000 0.085 0.000 0.823 289 D CB -1.209 39.612 40.800 0.036 0.000 1.126 289 D HN -0.005 nan 8.370 nan 0.000 0.467 290 F N 2.850 122.825 119.950 0.041 0.000 2.608 290 F HA 0.323 4.853 4.527 0.006 0.000 0.380 290 F C 0.258 176.088 175.800 0.051 0.000 1.083 290 F CA 0.391 58.420 58.000 0.047 0.000 1.266 290 F CB 0.622 39.710 39.000 0.146 0.000 1.076 290 F HN 0.097 nan 8.300 nan 0.000 0.574 291 T N 3.681 117.684 114.554 -0.919 0.000 2.864 291 T HA 0.386 4.739 4.350 0.005 0.000 0.299 291 T C 0.518 174.520 174.700 -1.164 0.000 1.166 291 T CA -0.963 60.593 62.100 -0.907 0.000 1.007 291 T CB 1.303 69.951 68.868 -0.367 0.000 1.219 291 T HN 0.660 nan 8.240 nan 0.000 0.506 292 L N 0.201 121.023 121.223 -0.669 0.000 2.376 292 L HA 0.064 4.407 4.340 0.005 0.000 0.219 292 L C 2.038 178.766 176.870 -0.238 0.000 1.133 292 L CA 1.087 55.724 54.840 -0.339 0.000 0.816 292 L CB -0.410 41.625 42.059 -0.041 0.000 0.933 292 L HN 0.791 nan 8.230 nan 0.000 0.449 293 D N -0.775 119.486 120.400 -0.231 0.000 2.178 293 D HA -0.153 4.490 4.640 0.005 0.000 0.202 293 D C 2.202 178.402 176.300 -0.167 0.000 0.974 293 D CA 0.739 54.647 54.000 -0.154 0.000 0.841 293 D CB 0.275 41.001 40.800 -0.123 0.000 0.953 293 D HN -0.012 nan 8.370 nan 0.000 0.478 294 V N 0.559 120.330 119.914 -0.240 0.000 2.343 294 V HA -0.248 3.875 4.120 0.005 0.000 0.247 294 V C 2.205 178.182 176.094 -0.195 0.000 1.051 294 V CA 1.130 63.312 62.300 -0.197 0.000 1.036 294 V CB -0.326 31.370 31.823 -0.212 0.000 0.654 294 V HN 0.336 nan 8.190 nan 0.000 0.451 295 M N -0.228 119.201 119.600 -0.284 0.000 2.229 295 M HA -0.125 4.358 4.480 0.005 0.000 0.264 295 M C 2.102 178.324 176.300 -0.130 0.000 1.063 295 M CA 1.510 56.620 55.300 -0.316 0.000 1.114 295 M CB -1.279 30.952 32.600 -0.616 0.000 1.387 295 M HN 0.358 nan 8.290 nan 0.000 0.420 296 K N 0.645 120.990 120.400 -0.091 0.000 2.009 296 K HA -0.243 4.080 4.320 0.005 0.000 0.210 296 K C 2.007 178.588 176.600 -0.031 0.000 1.049 296 K CA 1.869 58.136 56.287 -0.033 0.000 0.929 296 K CB -0.024 32.455 32.500 -0.035 0.000 0.714 296 K HN 0.058 nan 8.250 nan 0.000 0.440 297 E N 0.896 121.068 120.200 -0.046 0.000 2.110 297 E HA -0.167 4.186 4.350 0.005 0.000 0.193 297 E C 1.867 178.465 176.600 -0.002 0.000 0.988 297 E CA 0.820 57.204 56.400 -0.026 0.000 0.804 297 E CB -0.292 29.389 29.700 -0.031 0.000 0.745 297 E HN 0.310 nan 8.360 nan 0.000 0.458 298 L N 0.193 121.411 121.223 -0.009 0.000 2.046 298 L HA -0.061 4.282 4.340 0.005 0.000 0.208 298 L C 2.199 179.098 176.870 0.048 0.000 1.077 298 L CA 1.539 56.407 54.840 0.047 0.000 0.747 298 L CB -0.465 41.600 42.059 0.010 0.000 0.896 298 L HN 0.226 nan 8.230 nan 0.000 0.432 299 I N -1.123 119.456 120.570 0.016 0.000 2.208 299 I HA -0.337 3.836 4.170 0.005 0.000 0.245 299 I C 2.226 178.309 176.117 -0.057 0.000 1.097 299 I CA 1.752 63.051 61.300 -0.001 0.000 1.363 299 I CB -0.542 37.483 38.000 0.042 0.000 1.051 299 I HN 0.279 nan 8.210 nan 0.000 0.413 300 T N 1.154 115.685 114.554 -0.039 0.000 2.720 300 T HA -0.162 4.191 4.350 0.005 0.000 0.268 300 T C 1.902 176.550 174.700 -0.086 0.000 1.037 300 T CA 1.344 63.410 62.100 -0.057 0.000 1.144 300 T CB -0.303 68.543 68.868 -0.037 0.000 0.864 300 T HN 0.243 nan 8.240 nan 0.000 0.444 301 L N 0.613 121.818 121.223 -0.030 0.000 2.046 301 L HA -0.066 4.277 4.340 0.005 0.000 0.208 301 L C 3.034 179.835 176.870 -0.114 0.000 1.077 301 L CA 1.171 56.034 54.840 0.039 0.000 0.747 301 L CB -0.657 41.560 42.059 0.264 0.000 0.896 301 L HN 0.234 nan 8.230 nan 0.000 0.432 302 A N 0.026 122.603 122.820 -0.405 0.000 1.902 302 A HA -0.213 4.110 4.320 0.005 0.000 0.217 302 A C 2.348 179.569 177.584 -0.603 0.000 1.181 302 A CA 1.632 52.968 52.037 -1.168 0.000 0.623 302 A CB -0.317 18.161 19.000 -0.870 0.000 0.818 302 A HN 0.308 nan 8.150 nan 0.000 0.443 303 K N -0.945 119.267 120.400 -0.313 0.000 2.025 303 K HA -0.146 4.176 4.320 0.005 0.000 0.207 303 K C 2.232 178.724 176.600 -0.180 0.000 1.049 303 K CA 1.315 57.484 56.287 -0.195 0.000 0.933 303 K CB -0.553 31.870 32.500 -0.128 0.000 0.714 303 K HN 0.616 nan 8.250 nan 0.000 0.438 304 C N 1.106 120.272 119.300 -0.223 0.000 2.432 304 C HA -0.113 4.349 4.460 0.005 0.000 0.277 304 C C 2.336 177.161 174.990 -0.275 0.000 1.249 304 C CA 0.843 59.688 59.018 -0.288 0.000 1.725 304 C CB -0.861 26.618 27.740 -0.435 0.000 2.028 304 C HN 0.428 nan 8.230 nan 0.000 0.477 305 H N 0.035 119.095 119.070 -0.017 0.000 2.551 305 H HA 0.224 4.783 4.556 0.005 0.000 0.271 305 H C 0.303 175.672 175.328 0.068 0.000 0.984 305 H CA 0.631 56.724 56.048 0.076 0.000 1.164 305 H CB -0.373 29.535 29.762 0.244 0.000 1.437 305 H HN 0.657 nan 8.280 nan 0.000 0.550 306 E N 0.398 120.609 120.200 0.018 0.000 2.414 306 E HA -0.197 4.156 4.350 0.005 0.000 0.173 306 E C -1.022 175.638 176.600 0.100 0.000 1.551 306 E CA 0.308 56.703 56.400 -0.007 0.000 0.661 306 E CB -1.752 27.967 29.700 0.031 0.000 1.108 306 E HN 0.374 nan 8.360 nan 0.000 0.365 307 F N -1.478 118.509 119.950 0.061 0.000 2.613 307 F HA 0.704 5.234 4.527 0.005 0.000 0.314 307 F C -0.560 175.274 175.800 0.057 0.000 1.075 307 F CA -1.585 56.443 58.000 0.048 0.000 0.945 307 F CB 1.053 40.083 39.000 0.050 0.000 1.310 307 F HN -0.084 nan 8.300 nan 0.000 0.467 308 L N 2.799 124.188 121.223 0.277 0.000 2.375 308 L HA 0.471 4.814 4.340 0.005 0.000 0.271 308 L C -0.335 176.747 176.870 0.353 0.000 1.107 308 L CA -0.831 54.129 54.840 0.200 0.000 0.806 308 L CB 1.576 43.707 42.059 0.121 0.000 1.146 308 L HN 0.605 nan 8.230 nan 0.000 0.447 309 I N 2.968 123.715 120.570 0.295 0.000 2.325 309 I HA 0.178 4.351 4.170 0.005 0.000 0.291 309 I C -0.607 175.731 176.117 0.369 0.000 1.019 309 I CA -0.068 61.453 61.300 0.368 0.000 1.302 309 I CB 0.944 39.184 38.000 0.401 0.000 1.401 309 I HN 0.308 nan 8.210 nan 0.000 0.485 310 F N 7.087 127.126 119.950 0.148 0.000 2.460 310 F HA 0.461 4.990 4.527 0.004 0.000 0.341 310 F C -0.268 175.559 175.800 0.045 0.000 1.130 310 F CA -1.463 56.571 58.000 0.056 0.000 0.962 310 F CB 1.203 40.202 39.000 -0.003 0.000 1.171 310 F HN 0.390 nan 8.300 nan 0.000 0.436 311 E N 4.034 124.274 120.200 0.065 0.000 2.130 311 E HA 0.151 4.504 4.350 0.005 0.000 0.284 311 E C -0.924 175.387 176.600 -0.483 0.000 1.018 311 E CA -0.097 56.194 56.400 -0.181 0.000 0.817 311 E CB 0.607 30.298 29.700 -0.015 0.000 1.078 311 E HN 0.495 nan 8.360 nan 0.000 0.396 312 D N 4.645 124.549 120.400 -0.826 0.000 2.713 312 D HA 0.063 4.706 4.640 0.005 0.000 0.229 312 D C 0.399 176.448 176.300 -0.419 0.000 1.136 312 D CA 0.036 53.566 54.000 -0.785 0.000 1.010 312 D CB 0.036 40.217 40.800 -1.031 0.000 1.084 312 D HN 0.379 nan 8.370 nan 0.000 0.495 313 R N 1.375 121.657 120.500 -0.363 0.000 2.210 313 R HA 0.044 4.386 4.340 0.005 0.000 0.203 313 R C 0.191 176.211 176.300 -0.466 0.000 1.010 313 R CA 0.186 56.010 56.100 -0.460 0.000 1.008 313 R CB 0.102 29.930 30.300 -0.787 0.000 0.923 313 R HN 0.259 nan 8.270 nan 0.000 0.469 314 K N 0.728 120.912 120.400 -0.361 0.000 3.653 314 K HA -0.171 4.152 4.320 0.005 0.000 0.275 314 K C -0.960 175.527 176.600 -0.189 0.000 0.962 314 K CA 0.203 56.337 56.287 -0.254 0.000 0.773 314 K CB -1.537 30.868 32.500 -0.157 0.000 1.463 314 K HN 0.017 nan 8.250 nan 0.000 0.450 315 F N 0.614 120.543 119.950 -0.036 0.000 2.608 315 F HA 0.068 4.597 4.527 0.004 0.000 0.380 315 F C 1.338 177.164 175.800 0.044 0.000 1.083 315 F CA 0.838 58.836 58.000 -0.004 0.000 1.266 315 F CB 0.816 39.783 39.000 -0.055 0.000 1.076 315 F HN 0.357 nan 8.300 nan 0.000 0.574 316 A N 1.988 124.953 122.820 0.241 0.000 2.816 316 A HA 0.262 4.585 4.320 0.005 0.000 0.208 316 A C -0.578 177.090 177.584 0.140 0.000 0.896 316 A CA -0.408 51.751 52.037 0.202 0.000 1.183 316 A CB -0.283 18.863 19.000 0.242 0.000 1.249 316 A HN 0.581 nan 8.150 nan 0.000 0.484 317 D N -0.024 120.457 120.400 0.135 0.000 2.654 317 D HA 0.530 5.173 4.640 0.005 0.000 0.255 317 D C 0.525 176.865 176.300 0.066 0.000 1.101 317 D CA -0.446 53.610 54.000 0.094 0.000 1.116 317 D CB 1.490 42.349 40.800 0.099 0.000 1.348 317 D HN 0.466 nan 8.370 nan 0.000 0.609 318 I N -1.394 119.204 120.570 0.046 0.000 2.938 318 I HA 0.314 4.487 4.170 0.005 0.000 0.285 318 I C 1.420 177.546 176.117 0.015 0.000 1.182 318 I CA -0.238 61.077 61.300 0.026 0.000 1.388 318 I CB 0.583 38.595 38.000 0.021 0.000 1.390 318 I HN 0.386 nan 8.210 nan 0.000 0.600 319 G N 3.355 112.153 108.800 -0.002 0.000 2.476 319 G HA2 -0.335 3.628 3.960 0.005 0.000 0.218 319 G HA3 -0.335 3.628 3.960 0.005 0.000 0.218 319 G C 1.322 176.210 174.900 -0.020 0.000 1.164 319 G CA 1.138 46.224 45.100 -0.022 0.000 0.768 319 G HN 0.936 nan 8.290 nan 0.000 0.560 320 N N -0.123 118.573 118.700 -0.007 0.000 2.244 320 N HA -0.102 4.641 4.740 0.005 0.000 0.183 320 N C 2.070 177.584 175.510 0.007 0.000 1.016 320 N CA 1.592 54.639 53.050 -0.004 0.000 0.866 320 N CB -0.020 38.467 38.487 0.000 0.000 0.980 320 N HN 0.259 nan 8.380 nan 0.000 0.430 321 T N 0.720 115.286 114.554 0.019 0.000 2.732 321 T HA -0.075 4.278 4.350 0.005 0.000 0.261 321 T C 2.074 176.807 174.700 0.055 0.000 1.040 321 T CA 1.479 63.604 62.100 0.041 0.000 1.145 321 T CB -0.294 68.606 68.868 0.052 0.000 0.866 321 T HN 0.289 nan 8.240 nan 0.000 0.427 322 V N 0.519 120.458 119.914 0.042 0.000 2.490 322 V HA -0.090 4.033 4.120 0.005 0.000 0.250 322 V C 2.246 178.298 176.094 -0.069 0.000 1.061 322 V CA 1.426 63.737 62.300 0.017 0.000 1.064 322 V CB -0.771 31.020 31.823 -0.054 0.000 0.670 322 V HN 0.318 nan 8.190 nan 0.000 0.461 323 K N 0.648 121.020 120.400 -0.047 0.000 2.044 323 K HA -0.240 4.083 4.320 0.005 0.000 0.210 323 K C 2.343 178.954 176.600 0.019 0.000 1.049 323 K CA 2.402 58.676 56.287 -0.021 0.000 0.927 323 K CB -0.224 32.259 32.500 -0.029 0.000 0.713 323 K HN 0.552 nan 8.250 nan 0.000 0.443 324 K N 0.327 120.747 120.400 0.034 0.000 2.103 324 K HA -0.136 4.187 4.320 0.005 0.000 0.204 324 K C 2.207 178.869 176.600 0.103 0.000 1.052 324 K CA 1.196 57.513 56.287 0.051 0.000 0.945 324 K CB 0.034 32.560 32.500 0.044 0.000 0.722 324 K HN 0.231 nan 8.250 nan 0.000 0.443 325 Q N -0.643 119.255 119.800 0.164 0.000 2.172 325 Q HA -0.160 4.183 4.340 0.005 0.000 0.200 325 Q C 1.759 178.003 176.000 0.407 0.000 0.964 325 Q CA 1.101 57.075 55.803 0.285 0.000 0.855 325 Q CB -0.075 28.900 28.738 0.394 0.000 0.918 325 Q HN 0.308 nan 8.270 nan 0.000 0.444 326 Y N 1.457 121.820 120.300 0.105 0.000 2.184 326 Y HA -0.122 4.432 4.550 0.006 0.000 0.290 326 Y C 2.045 177.958 175.900 0.023 0.000 1.129 326 Y CA 1.474 59.585 58.100 0.019 0.000 1.144 326 Y CB -0.014 38.225 38.460 -0.368 0.000 0.995 326 Y HN 0.081 nan 8.280 nan 0.000 0.513 327 E N -0.529 119.650 120.200 -0.035 0.000 2.042 327 E HA 0.106 4.459 4.350 0.005 0.000 0.189 327 E C 1.430 178.021 176.600 -0.015 0.000 0.974 327 E CA 0.683 57.004 56.400 -0.130 0.000 0.806 327 E CB -0.280 29.349 29.700 -0.119 0.000 0.769 327 E HN 0.418 nan 8.360 nan 0.000 0.451 328 G N -0.566 108.256 108.800 0.037 0.000 2.695 328 G HA2 0.471 4.434 3.960 0.005 0.000 0.213 328 G HA3 0.471 4.434 3.960 0.005 0.000 0.213 328 G C 0.265 175.210 174.900 0.075 0.000 1.406 328 G CA -0.108 45.021 45.100 0.048 0.000 1.049 328 G HN 0.570 nan 8.290 nan 0.000 0.573 329 G N -1.420 107.407 108.800 0.046 0.000 2.752 329 G HA2 -0.186 3.776 3.960 0.005 0.000 0.234 329 G HA3 -0.186 3.776 3.960 0.005 0.000 0.234 329 G C 0.845 175.754 174.900 0.017 0.000 1.367 329 G CA -0.036 45.071 45.100 0.010 0.000 0.879 329 G HN 0.685 nan 8.290 nan 0.000 0.563 330 I N -0.274 120.240 120.570 -0.095 0.000 2.394 330 I HA -0.044 4.129 4.170 0.005 0.000 0.251 330 I C 2.665 178.889 176.117 0.179 0.000 1.136 330 I CA 1.738 63.014 61.300 -0.040 0.000 1.425 330 I CB -0.936 36.939 38.000 -0.208 0.000 1.079 330 I HN 0.410 nan 8.210 nan 0.000 0.425 331 F N 1.328 121.381 119.950 0.171 0.000 2.293 331 F HA 0.045 4.575 4.527 0.005 0.000 0.297 331 F C 1.210 177.290 175.800 0.466 0.000 1.089 331 F CA -0.214 57.902 58.000 0.194 0.000 1.377 331 F CB -0.712 38.297 39.000 0.014 0.000 1.051 331 F HN 0.007 nan 8.300 nan 0.000 0.511 332 K N 0.910 121.568 120.400 0.431 0.000 3.777 332 K HA -0.245 4.078 4.320 0.005 0.000 0.276 332 K C 0.978 177.640 176.600 0.104 0.000 0.877 332 K CA 0.135 56.578 56.287 0.260 0.000 0.724 332 K CB -1.672 30.977 32.500 0.248 0.000 1.589 332 K HN 0.357 nan 8.250 nan 0.000 0.444 333 I N 0.256 120.812 120.570 -0.023 0.000 2.286 333 I HA -0.313 3.860 4.170 0.005 0.000 0.248 333 I C 2.503 178.210 176.117 -0.684 0.000 1.115 333 I CA 1.710 62.686 61.300 -0.541 0.000 1.392 333 I CB -0.222 37.740 38.000 -0.063 0.000 1.065 333 I HN 0.602 nan 8.210 nan 0.000 0.418 334 A N 0.654 123.227 122.820 -0.413 0.000 1.972 334 A HA -0.229 4.094 4.320 0.005 0.000 0.219 334 A C 2.488 179.900 177.584 -0.286 0.000 1.169 334 A CA 2.114 53.858 52.037 -0.489 0.000 0.635 334 A CB -0.816 17.716 19.000 -0.780 0.000 0.810 334 A HN 0.540 nan 8.150 nan 0.000 0.446 335 S N -0.849 114.725 115.700 -0.210 0.000 2.423 335 S HA -0.125 4.347 4.470 0.005 0.000 0.231 335 S C 1.641 176.296 174.600 0.090 0.000 1.014 335 S CA 1.127 59.313 58.200 -0.023 0.000 0.965 335 S CB -0.606 62.652 63.200 0.096 0.000 0.785 335 S HN 0.978 nan 8.310 nan 0.000 0.495 336 W N 0.347 121.709 121.300 0.103 0.000 2.773 336 W HA 0.658 5.321 4.660 0.005 0.000 0.297 336 W C 0.188 176.779 176.519 0.120 0.000 1.050 336 W CA -0.276 57.132 57.345 0.104 0.000 1.467 336 W CB -0.111 29.421 29.460 0.119 0.000 0.977 336 W HN 0.324 nan 8.180 nan 0.000 0.573 337 A N 2.692 125.385 122.820 -0.211 0.000 2.320 337 A HA 0.241 4.564 4.320 0.005 0.000 0.287 337 A C 0.920 178.546 177.584 0.070 0.000 1.181 337 A CA -0.090 51.911 52.037 -0.060 0.000 0.831 337 A CB 0.567 19.329 19.000 -0.396 0.000 1.102 337 A HN 0.123 nan 8.150 nan 0.000 0.513 338 D N 1.639 122.124 120.400 0.141 0.000 2.123 338 D HA 0.020 4.663 4.640 0.005 0.000 0.200 338 D C 0.336 176.667 176.300 0.052 0.000 0.976 338 D CA 1.388 55.447 54.000 0.100 0.000 0.831 338 D CB 0.142 40.998 40.800 0.093 0.000 0.974 338 D HN 0.524 nan 8.370 nan 0.000 0.469 339 L N 0.493 121.754 121.223 0.064 0.000 2.341 339 L HA 0.461 4.803 4.340 0.005 0.000 0.267 339 L C -0.167 176.791 176.870 0.147 0.000 1.009 339 L CA -0.980 53.829 54.840 -0.052 0.000 0.819 339 L CB 2.557 44.428 42.059 -0.314 0.000 1.323 339 L HN -0.208 nan 8.230 nan 0.000 0.425 340 V N -1.104 118.831 119.914 0.035 0.000 3.158 340 V HA 0.667 4.790 4.120 0.005 0.000 0.311 340 V C -1.120 175.023 176.094 0.083 0.000 1.181 340 V CA -0.801 61.618 62.300 0.198 0.000 1.054 340 V CB 1.969 33.885 31.823 0.155 0.000 1.085 340 V HN 0.980 nan 8.190 nan 0.000 0.446 341 N N 0.659 119.479 118.700 0.199 0.000 2.380 341 N HA 0.907 5.650 4.740 0.005 0.000 0.290 341 N C -0.760 174.784 175.510 0.056 0.000 1.236 341 N CA -0.607 52.477 53.050 0.056 0.000 0.780 341 N CB 2.630 41.190 38.487 0.122 0.000 1.438 341 N HN 1.286 nan 8.380 nan 0.000 0.491 342 A N 0.367 123.175 122.820 -0.020 0.000 2.549 342 A HA 0.405 4.727 4.320 0.005 0.000 0.297 342 A C -1.430 176.124 177.584 -0.050 0.000 1.061 342 A CA -0.726 51.324 52.037 0.022 0.000 0.690 342 A CB 1.095 20.146 19.000 0.085 0.000 1.287 342 A HN 0.761 nan 8.150 nan 0.000 0.402 343 H N 0.937 120.058 119.070 0.085 0.000 2.551 343 H HA 0.293 4.852 4.556 0.006 0.000 0.358 343 H C 1.414 176.774 175.328 0.054 0.000 1.151 343 H CA 0.826 56.932 56.048 0.097 0.000 1.374 343 H CB 1.783 31.617 29.762 0.120 0.000 1.473 343 H HN 0.647 nan 8.280 nan 0.000 0.574 344 V N 0.684 120.704 119.914 0.176 0.000 3.650 344 V HA -0.016 4.106 4.120 0.005 0.000 0.271 344 V C 2.051 178.106 176.094 -0.066 0.000 1.281 344 V CA 0.492 62.775 62.300 -0.028 0.000 1.120 344 V CB -0.441 31.274 31.823 -0.180 0.000 0.856 344 V HN 0.458 nan 8.190 nan 0.000 0.443 345 V N 2.333 122.283 119.914 0.060 0.000 2.453 345 V HA -0.104 4.019 4.120 0.005 0.000 0.252 345 V C 0.532 176.650 176.094 0.040 0.000 1.068 345 V CA 2.916 65.268 62.300 0.087 0.000 1.070 345 V CB -1.099 30.840 31.823 0.193 0.000 0.664 345 V HN 0.636 nan 8.190 nan 0.000 0.461 346 P HA 0.253 nan 4.420 nan 0.000 0.233 346 P C 0.628 177.928 177.300 0.001 0.000 1.167 346 P CA 1.266 64.382 63.100 0.027 0.000 0.770 346 P CB -0.422 31.302 31.700 0.040 0.000 0.837 347 G N -0.303 108.482 108.800 -0.024 0.000 2.707 347 G HA2 -0.147 3.815 3.960 0.005 0.000 0.686 347 G HA3 -0.147 3.815 3.960 0.005 0.000 0.686 347 G C 0.871 175.740 174.900 -0.053 0.000 1.315 347 G CA -0.130 44.947 45.100 -0.038 0.000 0.832 347 G HN 0.148 nan 8.290 nan 0.000 0.573 348 S N -0.590 115.073 115.700 -0.062 0.000 2.465 348 S HA 0.024 4.497 4.470 0.005 0.000 0.241 348 S C 2.607 177.140 174.600 -0.112 0.000 1.000 348 S CA 1.838 59.963 58.200 -0.125 0.000 0.964 348 S CB -0.468 62.691 63.200 -0.069 0.000 0.763 348 S HN 2.245 nan 8.310 nan 0.000 0.512 349 G N 1.445 110.216 108.800 -0.047 0.000 2.469 349 G HA2 -0.217 3.746 3.960 0.005 0.000 0.220 349 G HA3 -0.217 3.746 3.960 0.005 0.000 0.220 349 G C 1.404 176.272 174.900 -0.053 0.000 1.136 349 G CA 0.901 45.980 45.100 -0.033 0.000 0.759 349 G HN 0.502 nan 8.290 nan 0.000 0.562 350 V N 0.307 120.189 119.914 -0.054 0.000 2.343 350 V HA -0.171 3.952 4.120 0.005 0.000 0.247 350 V C 2.978 179.016 176.094 -0.092 0.000 1.051 350 V CA 2.097 64.367 62.300 -0.050 0.000 1.036 350 V CB -0.205 31.616 31.823 -0.004 0.000 0.654 350 V HN 0.230 nan 8.190 nan 0.000 0.451 351 V N 0.025 119.861 119.914 -0.131 0.000 2.307 351 V HA -0.247 3.876 4.120 0.005 0.000 0.245 351 V C 2.469 178.485 176.094 -0.131 0.000 1.045 351 V CA 2.441 64.659 62.300 -0.137 0.000 1.024 351 V CB -0.824 30.794 31.823 -0.343 0.000 0.651 351 V HN 0.538 nan 8.190 nan 0.000 0.449 352 K N 0.511 120.838 120.400 -0.122 0.000 2.063 352 K HA -0.148 4.174 4.320 0.005 0.000 0.208 352 K C 2.255 178.794 176.600 -0.102 0.000 1.048 352 K CA 1.618 57.875 56.287 -0.049 0.000 0.928 352 K CB -0.720 31.790 32.500 0.016 0.000 0.713 352 K HN 0.557 nan 8.250 nan 0.000 0.442 353 G N 1.441 110.180 108.800 -0.102 0.000 2.421 353 G HA2 -0.219 3.744 3.960 0.005 0.000 0.216 353 G HA3 -0.219 3.744 3.960 0.005 0.000 0.216 353 G C 1.508 176.316 174.900 -0.152 0.000 1.171 353 G CA 0.580 45.617 45.100 -0.106 0.000 0.775 353 G HN 0.082 nan 8.290 nan 0.000 0.543 354 L N -0.115 120.981 121.223 -0.211 0.000 2.017 354 L HA -0.149 4.194 4.340 0.005 0.000 0.208 354 L C 3.172 179.760 176.870 -0.470 0.000 1.073 354 L CA 1.262 55.950 54.840 -0.253 0.000 0.745 354 L CB -0.588 41.288 42.059 -0.304 0.000 0.894 354 L HN 0.281 nan 8.230 nan 0.000 0.432 355 Q N 0.030 119.350 119.800 -0.799 0.000 2.118 355 Q HA -0.306 4.037 4.340 0.005 0.000 0.211 355 Q C 2.106 177.782 176.000 -0.540 0.000 0.998 355 Q CA 2.104 57.251 55.803 -1.092 0.000 0.872 355 Q CB -0.255 28.175 28.738 -0.513 0.000 0.925 355 Q HN 0.575 nan 8.270 nan 0.000 0.414 356 E N -0.379 119.645 120.200 -0.294 0.000 2.160 356 E HA -0.161 4.192 4.350 0.005 0.000 0.195 356 E C 2.007 178.519 176.600 -0.148 0.000 0.991 356 E CA 1.294 57.591 56.400 -0.172 0.000 0.810 356 E CB 0.110 29.742 29.700 -0.114 0.000 0.742 356 E HN 0.161 nan 8.360 nan 0.000 0.466 357 V N 0.064 119.890 119.914 -0.146 0.000 2.446 357 V HA -0.066 4.057 4.120 0.005 0.000 0.244 357 V C 2.234 178.240 176.094 -0.147 0.000 1.039 357 V CA 1.774 63.979 62.300 -0.158 0.000 1.045 357 V CB -0.422 31.264 31.823 -0.230 0.000 0.681 357 V HN 0.364 nan 8.190 nan 0.000 0.459 358 G N -0.396 108.369 108.800 -0.058 0.000 2.408 358 G HA2 -0.104 3.859 3.960 0.005 0.000 0.215 358 G HA3 -0.104 3.859 3.960 0.005 0.000 0.215 358 G C 1.590 176.571 174.900 0.135 0.000 1.156 358 G CA 0.459 45.658 45.100 0.165 0.000 0.793 358 G HN 0.402 nan 8.290 nan 0.000 0.535 359 L N 0.921 122.129 121.223 -0.024 0.000 2.012 359 L HA -0.072 4.271 4.340 0.005 0.000 0.210 359 L C 0.310 177.188 176.870 0.014 0.000 1.073 359 L CA 1.245 56.089 54.840 0.006 0.000 0.748 359 L CB -1.347 40.669 42.059 -0.071 0.000 0.891 359 L HN 0.163 nan 8.230 nan 0.000 0.431 360 P HA -0.219 nan 4.420 nan 0.000 0.217 360 P C 1.577 178.967 177.300 0.152 0.000 1.158 360 P CA 1.707 64.840 63.100 0.056 0.000 0.887 360 P CB 0.003 31.705 31.700 0.003 0.000 0.792 361 L N -3.733 117.569 121.223 0.131 0.000 2.611 361 L HA 0.141 4.484 4.340 0.005 0.000 0.229 361 L C 0.002 177.041 176.870 0.281 0.000 1.137 361 L CA -0.016 54.915 54.840 0.151 0.000 0.901 361 L CB -1.078 41.011 42.059 0.049 0.000 1.098 361 L HN 0.086 nan 8.230 nan 0.000 0.456 362 H N -0.200 118.933 119.070 0.103 0.000 2.819 362 H HA -0.120 4.439 4.556 0.005 0.000 0.315 362 H C 0.138 175.592 175.328 0.209 0.000 1.242 362 H CA 0.095 56.232 56.048 0.149 0.000 1.157 362 H CB -1.208 28.607 29.762 0.087 0.000 1.451 362 H HN 0.173 nan 8.280 nan 0.000 0.430 363 R N -0.080 120.616 120.500 0.327 0.000 2.608 363 R HA 0.836 5.179 4.340 0.005 0.000 0.255 363 R C 1.091 177.473 176.300 0.136 0.000 1.086 363 R CA -0.120 56.136 56.100 0.260 0.000 1.125 363 R CB 1.092 31.597 30.300 0.341 0.000 1.193 363 R HN 0.330 nan 8.270 nan 0.000 0.553 364 G N -1.275 107.385 108.800 -0.234 0.000 2.680 364 G HA2 0.510 4.473 3.960 0.005 0.000 0.290 364 G HA3 0.510 4.473 3.960 0.005 0.000 0.290 364 G C -1.515 172.851 174.900 -0.890 0.000 1.355 364 G CA -0.351 44.281 45.100 -0.779 0.000 0.903 364 G HN 0.590 nan 8.290 nan 0.000 0.474 365 C N 0.509 119.163 119.300 -1.076 0.000 2.698 365 C HA 0.804 5.267 4.460 0.005 0.000 0.309 365 C C -0.720 173.914 174.990 -0.595 0.000 1.186 365 C CA -0.723 57.801 59.018 -0.823 0.000 1.474 365 C CB 0.133 27.270 27.740 -1.005 0.000 2.020 365 C HN 0.656 nan 8.230 nan 0.000 0.474 366 L N 5.633 126.574 121.223 -0.471 0.000 2.307 366 L HA 0.582 4.925 4.340 0.005 0.000 0.284 366 L C -0.421 176.270 176.870 -0.298 0.000 1.023 366 L CA -0.476 54.105 54.840 -0.431 0.000 0.810 366 L CB 1.311 43.106 42.059 -0.440 0.000 1.231 366 L HN 0.515 nan 8.230 nan 0.000 0.423 367 L N 4.133 125.166 121.223 -0.317 0.000 2.309 367 L HA 0.475 4.817 4.340 0.005 0.000 0.282 367 L C -0.252 176.628 176.870 0.016 0.000 1.036 367 L CA -0.646 54.105 54.840 -0.149 0.000 0.806 367 L CB 1.976 43.932 42.059 -0.172 0.000 1.220 367 L HN 0.499 nan 8.230 nan 0.000 0.429 368 I N 2.680 123.282 120.570 0.053 0.000 2.294 368 I HA 0.120 4.293 4.170 0.005 0.000 0.295 368 I C 1.003 177.268 176.117 0.246 0.000 1.098 368 I CA 0.234 61.611 61.300 0.130 0.000 1.277 368 I CB 1.318 39.351 38.000 0.055 0.000 1.434 368 I HN 0.772 nan 8.210 nan 0.000 0.498 369 A N 5.492 128.452 122.820 0.233 0.000 2.063 369 A HA 0.234 4.557 4.320 0.005 0.000 0.211 369 A C 0.706 178.402 177.584 0.187 0.000 1.177 369 A CA 0.613 52.771 52.037 0.203 0.000 0.759 369 A CB 0.210 19.251 19.000 0.069 0.000 0.857 369 A HN 0.666 nan 8.150 nan 0.000 0.468 370 E N -1.245 119.038 120.200 0.138 0.000 2.383 370 E HA 0.637 4.990 4.350 0.005 0.000 0.275 370 E C -1.383 175.266 176.600 0.082 0.000 0.918 370 E CA -0.553 55.900 56.400 0.087 0.000 0.764 370 E CB 1.962 31.690 29.700 0.047 0.000 1.252 370 E HN 0.263 nan 8.360 nan 0.000 0.449 371 M N 0.632 120.257 119.600 0.043 0.000 2.716 371 M HA 0.241 4.724 4.480 0.005 0.000 0.307 371 M C 0.783 177.084 176.300 0.002 0.000 1.223 371 M CA -0.602 54.719 55.300 0.034 0.000 0.871 371 M CB 2.027 34.647 32.600 0.033 0.000 1.739 371 M HN 0.632 nan 8.290 nan 0.000 0.475 372 S N -1.050 114.644 115.700 -0.010 0.000 2.478 372 S HA 0.051 4.524 4.470 0.005 0.000 0.222 372 S C 0.708 175.267 174.600 -0.069 0.000 1.008 372 S CA -0.001 58.176 58.200 -0.039 0.000 0.928 372 S CB -0.368 62.798 63.200 -0.056 0.000 0.781 372 S HN 0.738 nan 8.310 nan 0.000 0.518 373 S N 2.463 118.124 115.700 -0.064 0.000 2.601 373 S HA 0.441 4.914 4.470 0.005 0.000 0.271 373 S C 0.247 174.809 174.600 -0.065 0.000 1.305 373 S CA -0.268 57.886 58.200 -0.077 0.000 1.022 373 S CB 0.584 63.744 63.200 -0.067 0.000 0.940 373 S HN 0.514 nan 8.310 nan 0.000 0.525 374 T N -1.160 113.355 114.554 -0.064 0.000 2.870 374 T HA 0.497 4.850 4.350 0.005 0.000 0.300 374 T C 1.362 176.031 174.700 -0.051 0.000 0.989 374 T CA 0.197 62.266 62.100 -0.052 0.000 1.139 374 T CB -0.087 68.754 68.868 -0.045 0.000 0.920 374 T HN 2.078 nan 8.240 nan 0.000 0.537 375 G N 2.395 111.165 108.800 -0.050 0.000 2.195 375 G HA2 -0.291 3.672 3.960 0.005 0.000 0.246 375 G HA3 -0.291 3.672 3.960 0.005 0.000 0.246 375 G C 0.373 175.230 174.900 -0.072 0.000 0.984 375 G CA 0.293 45.360 45.100 -0.055 0.000 0.633 375 G HN 1.582 nan 8.290 nan 0.000 0.525 376 S N 0.093 115.748 115.700 -0.076 0.000 2.784 376 S HA 0.196 4.669 4.470 0.005 0.000 0.322 376 S C 1.603 176.122 174.600 -0.135 0.000 1.234 376 S CA 0.459 58.599 58.200 -0.100 0.000 1.064 376 S CB 0.073 63.227 63.200 -0.077 0.000 0.787 376 S HN 0.582 nan 8.310 nan 0.000 0.506 377 L N 4.198 125.297 121.223 -0.207 0.000 2.611 377 L HA 0.234 4.577 4.340 0.005 0.000 0.229 377 L C 1.482 178.097 176.870 -0.424 0.000 1.137 377 L CA 0.039 54.722 54.840 -0.261 0.000 0.901 377 L CB -0.437 41.462 42.059 -0.266 0.000 1.098 377 L HN 0.781 nan 8.230 nan 0.000 0.456 378 A N 1.144 123.724 122.820 -0.400 0.000 2.990 378 A HA 0.422 4.745 4.320 0.005 0.000 0.282 378 A C 0.485 178.036 177.584 -0.055 0.000 1.688 378 A CA -0.007 51.820 52.037 -0.350 0.000 1.391 378 A CB -0.868 18.057 19.000 -0.125 0.000 1.112 378 A HN 0.327 nan 8.150 nan 0.000 0.588 379 T N -2.743 111.802 114.554 -0.016 0.000 2.841 379 T HA 0.751 5.104 4.350 0.005 0.000 0.296 379 T C 0.855 175.598 174.700 0.072 0.000 1.166 379 T CA 0.154 62.270 62.100 0.026 0.000 1.007 379 T CB 1.136 69.996 68.868 -0.013 0.000 1.253 379 T HN 1.982 nan 8.240 nan 0.000 0.511 380 G N 1.743 110.570 108.800 0.045 0.000 2.685 380 G HA2 -0.396 3.567 3.960 0.005 0.000 0.329 380 G HA3 -0.396 3.567 3.960 0.005 0.000 0.329 380 G C 0.536 175.473 174.900 0.061 0.000 1.271 380 G CA 1.183 46.308 45.100 0.041 0.000 1.003 380 G HN 0.937 nan 8.290 nan 0.000 0.549 381 D N -0.747 119.692 120.400 0.065 0.000 2.218 381 D HA 0.016 4.659 4.640 0.005 0.000 0.204 381 D C 1.889 178.240 176.300 0.084 0.000 0.976 381 D CA 1.599 55.635 54.000 0.059 0.000 0.853 381 D CB -0.110 40.720 40.800 0.050 0.000 0.939 381 D HN 0.446 nan 8.370 nan 0.000 0.481 382 Y N 1.091 121.391 120.300 0.000 0.000 2.163 382 Y HA -0.227 4.321 4.550 -0.004 0.000 0.288 382 Y C 2.283 178.189 175.900 0.010 0.000 1.136 382 Y CA 1.451 59.555 58.100 0.006 0.000 1.147 382 Y CB -0.298 38.164 38.460 0.003 0.000 0.987 382 Y HN -0.108 nan 8.280 nan 0.000 0.509 383 T N 0.776 115.464 114.554 0.223 0.000 2.622 383 T HA -0.217 4.136 4.350 0.005 0.000 0.266 383 T C 1.842 176.545 174.700 0.006 0.000 1.047 383 T CA 1.934 64.096 62.100 0.102 0.000 1.159 383 T CB -0.335 68.570 68.868 0.063 0.000 0.863 383 T HN 0.321 nan 8.240 nan 0.000 0.422 384 R N 1.101 121.604 120.500 0.006 0.000 2.113 384 R HA -0.151 4.192 4.340 0.005 0.000 0.244 384 R C 2.823 179.111 176.300 -0.019 0.000 1.142 384 R CA 1.503 57.597 56.100 -0.009 0.000 0.953 384 R CB -0.722 29.580 30.300 0.003 0.000 0.860 384 R HN 0.416 nan 8.270 nan 0.000 0.438 385 A N 1.340 124.133 122.820 -0.046 0.000 1.892 385 A HA -0.202 4.121 4.320 0.005 0.000 0.218 385 A C 2.436 179.972 177.584 -0.079 0.000 1.188 385 A CA 1.988 53.974 52.037 -0.085 0.000 0.631 385 A CB -0.843 18.053 19.000 -0.172 0.000 0.822 385 A HN 0.450 nan 8.150 nan 0.000 0.447 386 A N -0.827 121.938 122.820 -0.092 0.000 1.972 386 A HA 0.018 4.341 4.320 0.005 0.000 0.219 386 A C 2.240 179.897 177.584 0.122 0.000 1.169 386 A CA 1.827 53.862 52.037 -0.004 0.000 0.635 386 A CB -0.851 18.183 19.000 0.057 0.000 0.810 386 A HN 0.404 nan 8.150 nan 0.000 0.446 387 V N -0.066 119.897 119.914 0.081 0.000 2.270 387 V HA -0.259 3.863 4.120 0.005 0.000 0.245 387 V C 2.603 178.762 176.094 0.108 0.000 1.043 387 V CA 2.153 64.521 62.300 0.113 0.000 1.014 387 V CB -0.816 30.989 31.823 -0.030 0.000 0.645 387 V HN 0.529 nan 8.190 nan 0.000 0.447 388 R N -0.679 119.860 120.500 0.066 0.000 2.103 388 R HA -0.230 4.113 4.340 0.005 0.000 0.242 388 R C 2.337 178.691 176.300 0.090 0.000 1.142 388 R CA 2.136 58.280 56.100 0.073 0.000 0.960 388 R CB -0.439 29.889 30.300 0.046 0.000 0.858 388 R HN 0.453 nan 8.270 nan 0.000 0.439 389 M N -0.077 119.558 119.600 0.058 0.000 2.175 389 M HA -0.125 4.358 4.480 0.005 0.000 0.264 389 M C 2.219 178.565 176.300 0.076 0.000 1.063 389 M CA 1.629 56.965 55.300 0.060 0.000 1.119 389 M CB -0.045 32.527 32.600 -0.046 0.000 1.377 389 M HN 0.244 nan 8.290 nan 0.000 0.415 390 A N 0.219 123.022 122.820 -0.028 0.000 1.855 390 A HA -0.191 4.132 4.320 0.005 0.000 0.215 390 A C 1.802 179.409 177.584 0.038 0.000 1.191 390 A CA 1.873 53.786 52.037 -0.206 0.000 0.613 390 A CB -0.792 17.780 19.000 -0.713 0.000 0.829 390 A HN 0.598 nan 8.150 nan 0.000 0.442 391 E N -0.135 120.147 120.200 0.136 0.000 2.118 391 E HA -0.198 4.155 4.350 0.005 0.000 0.195 391 E C 1.726 178.466 176.600 0.233 0.000 0.992 391 E CA 1.392 57.994 56.400 0.337 0.000 0.804 391 E CB -0.165 29.703 29.700 0.280 0.000 0.741 391 E HN 0.722 nan 8.360 nan 0.000 0.458 392 E N -0.448 119.862 120.200 0.183 0.000 2.511 392 E HA -0.073 4.279 4.350 0.005 0.000 0.196 392 E C 0.235 176.798 176.600 -0.062 0.000 1.066 392 E CA 0.466 56.918 56.400 0.087 0.000 0.871 392 E CB 0.176 29.938 29.700 0.103 0.000 0.863 392 E HN 0.340 nan 8.360 nan 0.000 0.520 393 H N -1.537 117.591 119.070 0.097 0.000 2.637 393 H HA 0.090 4.649 4.556 0.005 0.000 0.245 393 H C 1.309 176.731 175.328 0.157 0.000 1.190 393 H CA 0.010 56.121 56.048 0.106 0.000 0.934 393 H CB 0.529 30.344 29.762 0.090 0.000 1.950 393 H HN 0.051 nan 8.280 nan 0.000 0.614 394 S N 0.270 116.118 115.700 0.246 0.000 2.440 394 S HA -0.268 4.205 4.470 0.005 0.000 0.240 394 S C 1.741 176.472 174.600 0.219 0.000 1.014 394 S CA 1.406 59.758 58.200 0.253 0.000 0.980 394 S CB -0.038 63.246 63.200 0.139 0.000 0.775 394 S HN 0.702 nan 8.310 nan 0.000 0.499 395 E N -0.182 120.127 120.200 0.181 0.000 2.267 395 E HA -0.166 4.186 4.350 0.005 0.000 0.197 395 E C 1.449 178.286 176.600 0.394 0.000 0.998 395 E CA 1.266 57.772 56.400 0.177 0.000 0.830 395 E CB -0.353 29.401 29.700 0.090 0.000 0.751 395 E HN 0.752 nan 8.360 nan 0.000 0.491 396 F N 0.480 120.553 119.950 0.206 0.000 2.767 396 F HA 0.193 4.722 4.527 0.004 0.000 0.329 396 F C 0.138 175.910 175.800 -0.046 0.000 0.912 396 F CA -0.199 57.888 58.000 0.144 0.000 1.115 396 F CB 1.060 40.114 39.000 0.089 0.000 0.936 396 F HN -0.295 nan 8.300 nan 0.000 0.624 397 V N 3.815 123.698 119.914 -0.051 0.000 2.427 397 V HA 0.124 4.247 4.120 0.005 0.000 0.268 397 V C 1.310 177.325 176.094 -0.131 0.000 1.046 397 V CA 0.375 62.520 62.300 -0.258 0.000 0.970 397 V CB 0.790 32.487 31.823 -0.210 0.000 1.001 397 V HN 0.255 nan 8.190 nan 0.000 0.476 398 V N 2.359 122.073 119.914 -0.333 0.000 3.650 398 V HA 0.732 4.855 4.120 0.005 0.000 0.271 398 V C 0.793 176.837 176.094 -0.084 0.000 1.281 398 V CA 1.051 63.238 62.300 -0.189 0.000 1.120 398 V CB -0.371 31.231 31.823 -0.368 0.000 0.856 398 V HN 1.052 nan 8.190 nan 0.000 0.443 399 G N -0.188 108.382 108.800 -0.384 0.000 2.404 399 G HA2 0.393 4.356 3.960 0.005 0.000 0.253 399 G HA3 0.393 4.356 3.960 0.005 0.000 0.253 399 G C -1.647 172.635 174.900 -1.029 0.000 1.253 399 G CA -0.541 44.167 45.100 -0.653 0.000 0.917 399 G HN 0.205 nan 8.290 nan 0.000 0.480 400 F N -0.159 119.597 119.950 -0.324 0.000 2.576 400 F HA 0.680 5.211 4.527 0.007 0.000 0.313 400 F C -0.026 175.699 175.800 -0.126 0.000 1.078 400 F CA -1.098 56.768 58.000 -0.223 0.000 0.921 400 F CB 2.078 40.973 39.000 -0.175 0.000 1.232 400 F HN 0.159 nan 8.300 nan 0.000 0.459 401 I N 2.662 123.306 120.570 0.124 0.000 2.312 401 I HA 0.428 4.601 4.170 0.005 0.000 0.291 401 I C 0.089 176.302 176.117 0.159 0.000 1.031 401 I CA 0.005 61.375 61.300 0.116 0.000 1.293 401 I CB 0.251 38.302 38.000 0.086 0.000 1.403 401 I HN 0.730 nan 8.210 nan 0.000 0.484 402 S N 3.272 119.062 115.700 0.150 0.000 2.643 402 S HA 0.608 5.081 4.470 0.005 0.000 0.270 402 S C 0.362 175.014 174.600 0.088 0.000 1.166 402 S CA -0.205 58.065 58.200 0.116 0.000 0.815 402 S CB 1.367 64.631 63.200 0.107 0.000 1.139 402 S HN 0.598 nan 8.310 nan 0.000 0.472 403 G N 0.198 109.029 108.800 0.051 0.000 2.838 403 G HA2 0.442 4.405 3.960 0.005 0.000 0.210 403 G HA3 0.442 4.405 3.960 0.005 0.000 0.210 403 G C 0.420 175.332 174.900 0.019 0.000 1.153 403 G CA 0.592 45.714 45.100 0.037 0.000 0.778 403 G HN 1.611 nan 8.290 nan 0.000 0.539 404 S N -1.333 114.364 115.700 -0.006 0.000 2.625 404 S HA 0.509 4.982 4.470 0.005 0.000 0.271 404 S C -0.636 173.867 174.600 -0.162 0.000 1.161 404 S CA -0.914 57.249 58.200 -0.060 0.000 0.820 404 S CB 1.684 64.848 63.200 -0.061 0.000 1.137 404 S HN 0.215 nan 8.310 nan 0.000 0.470 405 R N 0.986 121.306 120.500 -0.300 0.000 2.446 405 R HA 0.291 4.634 4.340 0.005 0.000 0.325 405 R C 0.844 176.943 176.300 -0.335 0.000 0.997 405 R CA 0.404 56.127 56.100 -0.627 0.000 1.010 405 R CB 0.001 30.031 30.300 -0.450 0.000 0.946 405 R HN 0.766 nan 8.270 nan 0.000 0.422 406 V N 0.434 120.187 119.914 -0.268 0.000 3.621 406 V HA 0.214 4.337 4.120 0.005 0.000 0.263 406 V C 0.447 176.455 176.094 -0.144 0.000 1.272 406 V CA 0.216 62.394 62.300 -0.204 0.000 1.080 406 V CB 0.860 32.484 31.823 -0.331 0.000 0.816 406 V HN 0.504 nan 8.190 nan 0.000 0.451 407 S N 0.593 116.322 115.700 0.050 0.000 2.519 407 S HA 0.581 5.054 4.470 0.005 0.000 0.309 407 S C 0.511 175.262 174.600 0.252 0.000 1.100 407 S CA -0.644 57.663 58.200 0.179 0.000 1.059 407 S CB 1.519 64.925 63.200 0.343 0.000 1.008 407 S HN 0.227 nan 8.310 nan 0.000 0.478 408 M N 3.007 122.706 119.600 0.165 0.000 2.595 408 M HA 0.128 4.611 4.480 0.005 0.000 0.248 408 M C 0.311 176.714 176.300 0.171 0.000 1.119 408 M CA 0.617 55.999 55.300 0.136 0.000 1.079 408 M CB -0.940 31.706 32.600 0.076 0.000 1.472 408 M HN 0.532 nan 8.290 nan 0.000 0.501 409 K N 1.760 122.301 120.400 0.235 0.000 2.351 409 K HA 0.053 4.376 4.320 0.005 0.000 0.287 409 K C -1.657 175.042 176.600 0.166 0.000 1.068 409 K CA -1.085 55.313 56.287 0.184 0.000 0.998 409 K CB 0.370 32.997 32.500 0.212 0.000 0.968 409 K HN -0.064 nan 8.250 nan 0.000 0.464 410 P HA -0.118 nan 4.420 nan 0.000 0.231 410 P C 0.006 177.339 177.300 0.056 0.000 1.158 410 P CA 0.875 64.039 63.100 0.107 0.000 0.763 410 P CB 0.330 32.075 31.700 0.075 0.000 0.805 411 E N -1.344 118.810 120.200 -0.077 0.000 2.358 411 E HA 0.018 4.371 4.350 0.005 0.000 0.195 411 E C 0.194 176.671 176.600 -0.206 0.000 1.010 411 E CA 0.301 56.590 56.400 -0.185 0.000 0.856 411 E CB -0.446 29.051 29.700 -0.339 0.000 0.795 411 E HN 0.321 nan 8.360 nan 0.000 0.504 412 F N 0.666 120.638 119.950 0.037 0.000 2.404 412 F HA 0.279 4.811 4.527 0.007 0.000 0.345 412 F C 0.298 176.053 175.800 -0.074 0.000 1.110 412 F CA -1.062 56.909 58.000 -0.049 0.000 1.130 412 F CB 0.719 39.731 39.000 0.019 0.000 1.129 412 F HN -0.194 nan 8.300 nan 0.000 0.500 413 L N 3.812 125.073 121.223 0.064 0.000 2.350 413 L HA 0.299 4.642 4.340 0.005 0.000 0.275 413 L C -0.687 176.116 176.870 -0.113 0.000 1.099 413 L CA -0.358 54.484 54.840 0.003 0.000 0.808 413 L CB 0.652 42.676 42.059 -0.057 0.000 1.149 413 L HN 0.551 nan 8.230 nan 0.000 0.442 414 H N 3.060 122.226 119.070 0.161 0.000 2.539 414 H HA 0.590 5.148 4.556 0.004 0.000 0.332 414 H C -1.080 174.301 175.328 0.089 0.000 1.031 414 H CA -0.469 55.675 56.048 0.160 0.000 1.206 414 H CB 1.414 31.263 29.762 0.145 0.000 1.446 414 H HN 0.248 nan 8.280 nan 0.000 0.496 415 L N 2.778 124.098 121.223 0.161 0.000 2.365 415 L HA 0.508 4.851 4.340 0.005 0.000 0.273 415 L C -0.258 176.683 176.870 0.119 0.000 1.000 415 L CA -0.251 54.648 54.840 0.099 0.000 0.819 415 L CB 2.149 44.225 42.059 0.028 0.000 1.284 415 L HN 0.648 nan 8.230 nan 0.000 0.418 416 T N 4.019 118.637 114.554 0.108 0.000 2.906 416 T HA 0.518 4.871 4.350 0.005 0.000 0.302 416 T C -2.688 172.065 174.700 0.089 0.000 1.002 416 T CA -0.993 61.167 62.100 0.100 0.000 0.988 416 T CB 1.896 70.823 68.868 0.099 0.000 0.972 416 T HN 0.274 nan 8.240 nan 0.000 0.447 417 P HA 0.536 nan 4.420 nan 0.000 0.287 417 P C 0.406 177.747 177.300 0.068 0.000 1.296 417 P CA -0.226 62.918 63.100 0.073 0.000 0.811 417 P CB 0.657 32.396 31.700 0.064 0.000 1.211 418 G N -1.654 107.192 108.800 0.077 0.000 2.326 418 G HA2 -0.078 3.885 3.960 0.005 0.000 0.286 418 G HA3 -0.078 3.885 3.960 0.005 0.000 0.286 418 G C -0.575 174.476 174.900 0.252 0.000 1.096 418 G CA -0.240 44.892 45.100 0.053 0.000 1.003 418 G HN 0.475 nan 8.290 nan 0.000 0.503 419 V N 0.855 120.972 119.914 0.339 0.000 2.531 419 V HA 0.716 4.839 4.120 0.005 0.000 0.301 419 V C 0.191 176.386 176.094 0.168 0.000 1.034 419 V CA -0.472 61.976 62.300 0.246 0.000 0.865 419 V CB 1.814 33.714 31.823 0.128 0.000 0.995 419 V HN 0.593 nan 8.190 nan 0.000 0.424 420 Q N 2.517 122.410 119.800 0.156 0.000 2.553 420 Q HA 0.526 4.869 4.340 0.005 0.000 0.293 420 Q C 0.299 176.418 176.000 0.198 0.000 1.038 420 Q CA -0.873 54.989 55.803 0.099 0.000 0.777 420 Q CB 2.939 31.480 28.738 -0.328 0.000 1.487 420 Q HN 0.535 nan 8.270 nan 0.000 0.426 421 L N 0.103 121.422 121.223 0.160 0.000 2.072 421 L HA -0.009 4.334 4.340 0.005 0.000 0.205 421 L C 0.508 177.380 176.870 0.003 0.000 1.079 421 L CA 1.007 55.846 54.840 -0.002 0.000 0.752 421 L CB 0.004 41.957 42.059 -0.178 0.000 0.906 421 L HN 0.464 nan 8.230 nan 0.000 0.436 422 E N 0.953 121.149 120.200 -0.007 0.000 2.343 422 E HA 0.338 4.691 4.350 0.005 0.000 0.269 422 E C -0.145 176.469 176.600 0.023 0.000 1.047 422 E CA -0.185 56.213 56.400 -0.004 0.000 0.874 422 E CB 1.298 30.987 29.700 -0.020 0.000 1.033 422 E HN 0.112 nan 8.360 nan 0.000 0.409 423 A N 1.586 124.429 122.820 0.037 0.000 2.466 423 A HA 0.535 4.858 4.320 0.005 0.000 0.238 423 A C 0.745 178.379 177.584 0.083 0.000 1.074 423 A CA 0.884 52.960 52.037 0.066 0.000 0.774 423 A CB 0.216 19.246 19.000 0.050 0.000 1.015 423 A HN 0.704 nan 8.150 nan 0.000 0.498 424 G N -0.661 108.220 108.800 0.135 0.000 2.334 424 G HA2 0.615 4.578 3.960 0.005 0.000 0.249 424 G HA3 0.615 4.578 3.960 0.005 0.000 0.249 424 G C -0.187 174.872 174.900 0.265 0.000 1.327 424 G CA 0.185 45.382 45.100 0.162 0.000 0.979 424 G HN 2.379 nan 8.290 nan 0.000 0.471 425 G N -0.925 108.057 108.800 0.303 0.000 2.428 425 G HA2 0.712 4.675 3.960 0.005 0.000 0.304 425 G HA3 0.712 4.675 3.960 0.005 0.000 0.304 425 G C -1.665 173.359 174.900 0.207 0.000 1.303 425 G CA 0.975 46.189 45.100 0.190 0.000 0.825 425 G HN 1.512 nan 8.290 nan 0.000 0.484 426 D N -2.122 118.321 120.400 0.070 0.000 2.689 426 D HA 0.297 4.940 4.640 0.005 0.000 0.255 426 D C 0.752 177.066 176.300 0.023 0.000 1.113 426 D CA -0.497 53.549 54.000 0.077 0.000 1.115 426 D CB 0.465 41.316 40.800 0.083 0.000 1.334 426 D HN 0.341 nan 8.370 nan 0.000 0.621 427 N N -0.528 118.183 118.700 0.019 0.000 2.461 427 N HA -0.015 4.728 4.740 0.005 0.000 0.188 427 N C 0.445 175.950 175.510 -0.009 0.000 1.134 427 N CA 0.294 53.348 53.050 0.006 0.000 0.878 427 N CB 0.106 38.597 38.487 0.008 0.000 0.972 427 N HN 0.431 nan 8.380 nan 0.000 0.456 428 L N -0.529 120.683 121.223 -0.018 0.000 3.059 428 L HA 0.433 4.776 4.340 0.005 0.000 0.298 428 L C 0.842 177.685 176.870 -0.045 0.000 1.304 428 L CA -0.243 54.580 54.840 -0.028 0.000 0.855 428 L CB 0.676 42.719 42.059 -0.026 0.000 1.266 428 L HN 0.196 nan 8.230 nan 0.000 0.572 429 G N -0.081 108.688 108.800 -0.050 0.000 2.199 429 G HA2 -0.345 3.618 3.960 0.005 0.000 0.254 429 G HA3 -0.345 3.618 3.960 0.005 0.000 0.254 429 G C 0.316 175.154 174.900 -0.104 0.000 0.982 429 G CA 0.158 45.218 45.100 -0.065 0.000 0.632 429 G HN 0.435 nan 8.290 nan 0.000 0.529 430 Q N 1.512 121.227 119.800 -0.143 0.000 2.289 430 Q HA 0.530 4.873 4.340 0.005 0.000 0.273 430 Q C 0.292 176.079 176.000 -0.354 0.000 1.029 430 Q CA 0.596 56.233 55.803 -0.276 0.000 0.896 430 Q CB 0.257 28.781 28.738 -0.356 0.000 1.182 430 Q HN 0.609 nan 8.270 nan 0.000 0.385 431 Q N 3.267 122.853 119.800 -0.356 0.000 2.337 431 Q HA 0.401 4.744 4.340 0.005 0.000 0.266 431 Q C -1.244 174.559 176.000 -0.329 0.000 1.023 431 Q CA -0.736 54.908 55.803 -0.266 0.000 0.829 431 Q CB 1.604 30.276 28.738 -0.111 0.000 1.306 431 Q HN 0.580 nan 8.270 nan 0.000 0.449 432 Y N 1.119 121.432 120.300 0.022 0.000 2.352 432 Y HA 0.374 4.928 4.550 0.007 0.000 0.339 432 Y C -0.198 175.724 175.900 0.037 0.000 0.992 432 Y CA -0.684 57.435 58.100 0.032 0.000 1.100 432 Y CB 1.594 40.077 38.460 0.039 0.000 1.192 432 Y HN 0.623 nan 8.280 nan 0.000 0.458 433 N N -0.313 118.511 118.700 0.207 0.000 2.531 433 N HA 0.588 5.331 4.740 0.005 0.000 0.290 433 N C -1.017 174.584 175.510 0.151 0.000 1.257 433 N CA -0.940 52.195 53.050 0.142 0.000 0.863 433 N CB 1.304 39.847 38.487 0.094 0.000 1.320 433 N HN 0.543 nan 8.380 nan 0.000 0.538 434 S N -0.659 115.110 115.700 0.115 0.000 2.646 434 S HA 0.403 4.876 4.470 0.005 0.000 0.276 434 S C -1.938 172.737 174.600 0.125 0.000 1.222 434 S CA -1.045 57.225 58.200 0.117 0.000 1.014 434 S CB 1.706 64.952 63.200 0.076 0.000 0.991 434 S HN 0.296 nan 8.310 nan 0.000 0.533 435 P HA -0.147 nan 4.420 nan 0.000 0.216 435 P C 1.549 178.914 177.300 0.108 0.000 1.150 435 P CA 1.215 64.406 63.100 0.151 0.000 0.843 435 P CB 0.061 31.872 31.700 0.184 0.000 0.787 436 Q N -0.464 119.384 119.800 0.081 0.000 2.083 436 Q HA -0.213 4.130 4.340 0.005 0.000 0.198 436 Q C 2.207 178.235 176.000 0.047 0.000 0.969 436 Q CA 1.325 57.161 55.803 0.056 0.000 0.838 436 Q CB -0.216 28.544 28.738 0.038 0.000 0.900 436 Q HN 0.059 nan 8.270 nan 0.000 0.436 437 E N -0.400 119.831 120.200 0.051 0.000 2.051 437 E HA -0.144 4.208 4.350 0.005 0.000 0.192 437 E C 1.761 178.388 176.600 0.044 0.000 0.991 437 E CA 1.597 58.023 56.400 0.042 0.000 0.799 437 E CB -0.174 29.553 29.700 0.045 0.000 0.748 437 E HN 0.210 nan 8.360 nan 0.000 0.449 438 V N 0.533 120.485 119.914 0.063 0.000 2.346 438 V HA -0.145 3.978 4.120 0.005 0.000 0.244 438 V C 2.199 178.332 176.094 0.065 0.000 1.037 438 V CA 1.277 63.615 62.300 0.064 0.000 1.029 438 V CB -0.335 31.539 31.823 0.084 0.000 0.663 438 V HN 0.308 nan 8.190 nan 0.000 0.454 439 I N 0.896 121.516 120.570 0.083 0.000 2.333 439 I HA 0.008 4.181 4.170 0.005 0.000 0.246 439 I C 2.464 178.617 176.117 0.059 0.000 1.106 439 I CA 1.782 63.139 61.300 0.095 0.000 1.411 439 I CB -1.857 36.222 38.000 0.132 0.000 1.082 439 I HN 0.337 nan 8.210 nan 0.000 0.420 440 G N 1.063 109.887 108.800 0.041 0.000 2.439 440 G HA2 -0.117 3.846 3.960 0.005 0.000 0.212 440 G HA3 -0.117 3.846 3.960 0.005 0.000 0.212 440 G C 1.702 176.602 174.900 0.001 0.000 1.199 440 G CA 0.228 45.336 45.100 0.012 0.000 0.807 440 G HN 0.173 nan 8.290 nan 0.000 0.537 441 K N 0.568 120.972 120.400 0.006 0.000 2.099 441 K HA 0.146 4.469 4.320 0.005 0.000 0.203 441 K C 2.286 178.881 176.600 -0.009 0.000 1.047 441 K CA 0.381 56.666 56.287 -0.003 0.000 0.963 441 K CB -0.258 32.243 32.500 0.001 0.000 0.759 441 K HN 0.188 nan 8.250 nan 0.000 0.451 442 R N 0.217 120.715 120.500 -0.003 0.000 2.310 442 R HA 0.089 4.432 4.340 0.005 0.000 0.202 442 R C 0.657 176.933 176.300 -0.041 0.000 0.933 442 R CA 0.572 56.661 56.100 -0.019 0.000 1.054 442 R CB 0.079 30.375 30.300 -0.007 0.000 0.985 442 R HN 0.384 nan 8.270 nan 0.000 0.489 443 G N 1.134 109.920 108.800 -0.023 0.000 2.153 443 G HA2 -0.302 3.661 3.960 0.005 0.000 0.252 443 G HA3 -0.302 3.661 3.960 0.005 0.000 0.252 443 G C 0.210 175.092 174.900 -0.029 0.000 0.994 443 G CA 0.454 45.534 45.100 -0.034 0.000 0.698 443 G HN 0.331 nan 8.290 nan 0.000 0.521 444 S N -0.523 115.187 115.700 0.016 0.000 2.596 444 S HA 0.401 4.873 4.470 0.005 0.000 0.260 444 S C 1.148 175.854 174.600 0.176 0.000 1.336 444 S CA 0.185 58.439 58.200 0.091 0.000 0.993 444 S CB 0.697 63.962 63.200 0.107 0.000 0.923 444 S HN 0.306 nan 8.310 nan 0.000 0.567 445 D N -0.010 120.529 120.400 0.231 0.000 2.431 445 D HA 0.309 4.952 4.640 0.005 0.000 0.235 445 D C 0.101 176.497 176.300 0.160 0.000 0.980 445 D CA 0.805 54.964 54.000 0.266 0.000 0.912 445 D CB 0.345 41.292 40.800 0.245 0.000 1.056 445 D HN 0.313 nan 8.370 nan 0.000 0.494 446 I N 1.368 122.000 120.570 0.103 0.000 2.686 446 I HA 0.292 4.465 4.170 0.005 0.000 0.295 446 I C -0.618 175.551 176.117 0.087 0.000 1.114 446 I CA -1.098 60.237 61.300 0.058 0.000 1.038 446 I CB 2.985 40.979 38.000 -0.010 0.000 1.238 446 I HN -0.174 nan 8.210 nan 0.000 0.420 447 I N 3.358 123.981 120.570 0.088 0.000 2.377 447 I HA 0.589 4.762 4.170 0.005 0.000 0.293 447 I C -0.848 175.297 176.117 0.046 0.000 0.987 447 I CA -0.529 60.819 61.300 0.081 0.000 1.185 447 I CB 1.453 39.514 38.000 0.103 0.000 1.341 447 I HN 0.371 nan 8.210 nan 0.000 0.455 448 I N 6.582 127.178 120.570 0.043 0.000 2.312 448 I HA 0.406 4.579 4.170 0.005 0.000 0.290 448 I C -0.630 175.471 176.117 -0.027 0.000 1.008 448 I CA -0.750 60.563 61.300 0.022 0.000 1.226 448 I CB 1.660 39.698 38.000 0.064 0.000 1.371 448 I HN 0.383 nan 8.210 nan 0.000 0.468 449 V N 5.917 125.769 119.914 -0.103 0.000 2.483 449 V HA 0.505 4.628 4.120 0.005 0.000 0.297 449 V C 0.586 176.577 176.094 -0.172 0.000 1.027 449 V CA -0.330 61.839 62.300 -0.218 0.000 0.855 449 V CB 1.311 32.814 31.823 -0.534 0.000 0.995 449 V HN 0.943 nan 8.190 nan 0.000 0.424 450 G N 3.377 112.114 108.800 -0.106 0.000 2.543 450 G HA2 0.096 4.059 3.960 0.005 0.000 0.221 450 G HA3 0.096 4.059 3.960 0.005 0.000 0.221 450 G C 1.118 175.972 174.900 -0.077 0.000 1.902 450 G CA -0.100 44.961 45.100 -0.064 0.000 0.838 450 G HN 0.543 nan 8.290 nan 0.000 0.650 451 R N 0.300 120.779 120.500 -0.036 0.000 2.105 451 R HA -0.047 4.296 4.340 0.005 0.000 0.239 451 R C 2.691 178.947 176.300 -0.072 0.000 1.135 451 R CA 1.110 57.187 56.100 -0.037 0.000 0.967 451 R CB -0.618 29.684 30.300 0.004 0.000 0.861 451 R HN 0.403 nan 8.270 nan 0.000 0.442 452 G N 0.749 109.465 108.800 -0.139 0.000 2.507 452 G HA2 -0.262 3.701 3.960 0.005 0.000 0.221 452 G HA3 -0.262 3.701 3.960 0.005 0.000 0.221 452 G C 1.322 176.250 174.900 0.045 0.000 1.119 452 G CA 1.027 46.082 45.100 -0.076 0.000 0.751 452 G HN 0.248 nan 8.290 nan 0.000 0.574 453 I N -0.198 120.335 120.570 -0.062 0.000 2.900 453 I HA 0.104 4.277 4.170 0.005 0.000 0.251 453 I C 2.311 178.422 176.117 -0.009 0.000 1.102 453 I CA -0.199 61.102 61.300 0.003 0.000 1.457 453 I CB -0.018 37.952 38.000 -0.050 0.000 1.285 453 I HN -0.051 nan 8.210 nan 0.000 0.459 454 I N 0.949 121.498 120.570 -0.034 0.000 2.248 454 I HA -0.255 3.918 4.170 0.005 0.000 0.248 454 I C 2.413 178.521 176.117 -0.014 0.000 1.107 454 I CA 1.656 62.941 61.300 -0.026 0.000 1.373 454 I CB -1.209 36.774 38.000 -0.029 0.000 1.055 454 I HN 0.160 nan 8.210 nan 0.000 0.418 455 S N 0.501 116.195 115.700 -0.011 0.000 2.489 455 S HA 0.165 4.638 4.470 0.005 0.000 0.228 455 S C 1.172 175.772 174.600 -0.001 0.000 0.995 455 S CA 0.263 58.459 58.200 -0.006 0.000 0.934 455 S CB -0.225 62.970 63.200 -0.009 0.000 0.771 455 S HN 0.465 nan 8.310 nan 0.000 0.522 456 A N 1.140 123.964 122.820 0.006 0.000 2.425 456 A HA 0.683 5.006 4.320 0.005 0.000 0.242 456 A C 1.533 179.118 177.584 0.003 0.000 1.077 456 A CA 0.209 52.252 52.037 0.009 0.000 0.781 456 A CB -0.020 18.994 19.000 0.024 0.000 1.020 456 A HN 0.308 nan 8.150 nan 0.000 0.494 457 A N 0.901 123.722 122.820 0.001 0.000 1.845 457 A HA -0.036 4.287 4.320 0.005 0.000 0.215 457 A C 1.047 178.630 177.584 -0.002 0.000 1.195 457 A CA 1.925 53.961 52.037 -0.002 0.000 0.616 457 A CB -0.429 18.570 19.000 -0.002 0.000 0.832 457 A HN 0.812 nan 8.150 nan 0.000 0.443 458 D N -1.450 118.949 120.400 -0.001 0.000 2.428 458 D HA 0.420 5.063 4.640 0.005 0.000 0.221 458 D C 0.883 177.184 176.300 0.002 0.000 1.123 458 D CA -0.360 53.639 54.000 -0.002 0.000 0.869 458 D CB 0.777 41.575 40.800 -0.003 0.000 1.032 458 D HN 0.030 nan 8.370 nan 0.000 0.506 459 R N 2.304 122.803 120.500 -0.002 0.000 2.148 459 R HA 0.002 4.345 4.340 0.005 0.000 0.227 459 R C 1.703 178.003 176.300 -0.000 0.000 1.103 459 R CA 0.471 56.570 56.100 -0.001 0.000 0.983 459 R CB -0.321 29.970 30.300 -0.016 0.000 0.874 459 R HN 0.428 nan 8.270 nan 0.000 0.451 460 L N 1.010 122.228 121.223 -0.010 0.000 2.027 460 L HA -0.101 4.242 4.340 0.005 0.000 0.206 460 L C 2.074 178.944 176.870 -0.000 0.000 1.074 460 L CA 1.926 56.757 54.840 -0.014 0.000 0.745 460 L CB -0.692 41.353 42.059 -0.023 0.000 0.898 460 L HN 0.278 nan 8.230 nan 0.000 0.433 461 E N -0.470 119.730 120.200 0.001 0.000 2.097 461 E HA -0.282 4.071 4.350 0.005 0.000 0.196 461 E C 2.003 178.611 176.600 0.014 0.000 1.000 461 E CA 1.405 57.806 56.400 0.002 0.000 0.804 461 E CB -0.174 29.523 29.700 -0.004 0.000 0.740 461 E HN 0.602 nan 8.360 nan 0.000 0.454 462 A N 1.246 124.088 122.820 0.036 0.000 1.877 462 A HA -0.076 4.247 4.320 0.005 0.000 0.216 462 A C 2.440 180.128 177.584 0.175 0.000 1.186 462 A CA 1.890 53.982 52.037 0.092 0.000 0.620 462 A CB -0.852 18.224 19.000 0.128 0.000 0.822 462 A HN 0.443 nan 8.150 nan 0.000 0.443 463 A N -0.398 122.494 122.820 0.120 0.000 1.883 463 A HA -0.185 4.138 4.320 0.005 0.000 0.217 463 A C 1.949 179.594 177.584 0.102 0.000 1.186 463 A CA 1.780 53.885 52.037 0.113 0.000 0.624 463 A CB -0.524 18.490 19.000 0.022 0.000 0.822 463 A HN 0.457 nan 8.150 nan 0.000 0.444 464 E N -0.466 119.764 120.200 0.049 0.000 2.118 464 E HA -0.194 4.159 4.350 0.005 0.000 0.195 464 E C 2.126 178.746 176.600 0.034 0.000 0.992 464 E CA 1.234 57.653 56.400 0.031 0.000 0.804 464 E CB -0.397 29.307 29.700 0.007 0.000 0.741 464 E HN 0.592 nan 8.360 nan 0.000 0.458 465 M N -0.528 119.076 119.600 0.006 0.000 2.086 465 M HA -0.167 4.316 4.480 0.005 0.000 0.261 465 M C 2.245 178.482 176.300 -0.105 0.000 1.067 465 M CA 1.341 56.595 55.300 -0.078 0.000 1.116 465 M CB -0.931 31.567 32.600 -0.170 0.000 1.348 465 M HN 0.136 nan 8.290 nan 0.000 0.407 466 Y N -0.029 120.286 120.300 0.025 0.000 2.200 466 Y HA -0.155 4.398 4.550 0.005 0.000 0.290 466 Y C 2.716 178.660 175.900 0.074 0.000 1.137 466 Y CA 1.598 59.722 58.100 0.041 0.000 1.163 466 Y CB -0.638 37.838 38.460 0.025 0.000 0.988 466 Y HN 0.214 nan 8.280 nan 0.000 0.518 467 R N 0.921 121.547 120.500 0.211 0.000 2.080 467 R HA -0.214 4.129 4.340 0.005 0.000 0.236 467 R C 2.026 178.452 176.300 0.210 0.000 1.137 467 R CA 2.087 58.293 56.100 0.178 0.000 0.943 467 R CB -0.190 30.167 30.300 0.096 0.000 0.846 467 R HN 0.269 nan 8.270 nan 0.000 0.431 468 K N -0.202 120.286 120.400 0.147 0.000 2.097 468 K HA -0.105 4.218 4.320 0.005 0.000 0.206 468 K C 2.117 178.827 176.600 0.183 0.000 1.049 468 K CA 1.369 57.753 56.287 0.163 0.000 0.933 468 K CB -0.144 32.408 32.500 0.088 0.000 0.717 468 K HN 0.259 nan 8.250 nan 0.000 0.442 469 A N 1.537 124.432 122.820 0.126 0.000 1.877 469 A HA -0.116 4.207 4.320 0.005 0.000 0.216 469 A C 2.385 180.068 177.584 0.165 0.000 1.186 469 A CA 1.893 53.994 52.037 0.107 0.000 0.620 469 A CB -0.734 18.291 19.000 0.041 0.000 0.822 469 A HN 0.330 nan 8.150 nan 0.000 0.443 470 A N -1.770 121.182 122.820 0.221 0.000 1.930 470 A HA -0.132 4.191 4.320 0.005 0.000 0.217 470 A C 2.107 179.879 177.584 0.313 0.000 1.175 470 A CA 1.238 53.423 52.037 0.248 0.000 0.627 470 A CB -0.752 18.402 19.000 0.258 0.000 0.815 470 A HN 0.845 nan 8.150 nan 0.000 0.443 471 W N 0.912 122.327 121.300 0.191 0.000 2.409 471 W HA -0.090 4.573 4.660 0.005 0.000 0.299 471 W C 1.565 178.229 176.519 0.241 0.000 1.203 471 W CA 1.647 59.148 57.345 0.260 0.000 1.298 471 W CB -0.023 29.561 29.460 0.207 0.000 1.127 471 W HN 0.377 nan 8.180 nan 0.000 0.528 472 E N 0.537 120.875 120.200 0.230 0.000 2.150 472 E HA -0.141 4.212 4.350 0.005 0.000 0.193 472 E C 2.239 178.825 176.600 -0.024 0.000 0.985 472 E CA 1.274 57.718 56.400 0.073 0.000 0.814 472 E CB -0.731 29.035 29.700 0.111 0.000 0.752 472 E HN 0.291 nan 8.360 nan 0.000 0.466 473 A N 0.959 123.799 122.820 0.033 0.000 1.902 473 A HA -0.213 4.109 4.320 0.005 0.000 0.217 473 A C 2.157 179.720 177.584 -0.035 0.000 1.181 473 A CA 1.511 53.557 52.037 0.015 0.000 0.623 473 A CB -0.860 18.183 19.000 0.071 0.000 0.818 473 A HN 0.369 nan 8.150 nan 0.000 0.443 474 Y N 0.636 120.831 120.300 -0.175 0.000 2.128 474 Y HA -0.183 4.369 4.550 0.004 0.000 0.284 474 Y C 1.855 177.504 175.900 -0.418 0.000 1.154 474 Y CA 1.871 59.780 58.100 -0.317 0.000 1.149 474 Y CB -0.560 37.634 38.460 -0.443 0.000 0.976 474 Y HN 0.187 nan 8.280 nan 0.000 0.505 475 L N 0.376 121.068 121.223 -0.885 0.000 2.127 475 L HA -0.225 4.118 4.340 0.005 0.000 0.211 475 L C 2.692 179.280 176.870 -0.469 0.000 1.089 475 L CA 1.708 56.063 54.840 -0.809 0.000 0.757 475 L CB -0.787 40.994 42.059 -0.464 0.000 0.899 475 L HN 0.480 nan 8.230 nan 0.000 0.434 476 S N -0.871 114.644 115.700 -0.308 0.000 2.461 476 S HA -0.160 4.313 4.470 0.005 0.000 0.228 476 S C 2.032 176.520 174.600 -0.187 0.000 1.005 476 S CA 0.381 58.466 58.200 -0.192 0.000 0.942 476 S CB -0.230 62.901 63.200 -0.114 0.000 0.776 476 S HN 0.355 nan 8.310 nan 0.000 0.514 477 R N -0.292 120.068 120.500 -0.232 0.000 2.115 477 R HA 0.201 4.544 4.340 0.005 0.000 0.226 477 R C 0.094 176.273 176.300 -0.202 0.000 1.100 477 R CA 0.368 56.361 56.100 -0.178 0.000 0.980 477 R CB -0.262 29.953 30.300 -0.142 0.000 0.875 477 R HN 0.310 nan 8.270 nan 0.000 0.445 478 L N 0.000 121.038 121.223 -0.308 0.000 2.949 478 L HA 0.000 4.343 4.340 0.005 0.000 0.249 478 L CA 0.000 54.682 54.840 -0.263 0.000 0.813 478 L CB 0.000 41.838 42.059 -0.368 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502