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 2q7h_1_A DATA FIRST_RESID 188 DATA SEQUENCE PALTKSQTDR LEVLLNPKDE XXXXSGKPFR ELESELLSRR KKDLQQIYAE DATA SEQUENCE ERENYLGKLE REITRFFVDR GFLEIKSPIL IPLEYIERMG IDXXXELSKQ DATA SEQUENCE IFRVDKNFCL RPMLAPNLYN YLRKLDRALP DPIKIFEIGP CYRKESDGKE DATA SEQUENCE HLEEFTMLNF CQMGSGCTRE NLESIITDFL NHLGIDFKIV GDSCMVYGDT DATA SEQUENCE LDVMHGDLEL SSAVVGPIPL DREWGIDKPW IGAGFGLERL LKVKHDFKNI DATA SEQUENCE KRAARSESYY NGISTNL 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 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P C 0.000 177.314 177.300 0.023 0.000 1.155 188 P CA 0.000 63.111 63.100 0.019 0.000 0.800 188 P CB 0.000 31.708 31.700 0.013 0.000 0.726 189 A N 0.629 123.459 122.820 0.017 0.000 2.386 189 A HA 0.478 4.797 4.320 -0.003 0.000 0.246 189 A C -0.164 177.431 177.584 0.018 0.000 1.089 189 A CA 0.082 52.131 52.037 0.020 0.000 0.790 189 A CB -0.380 18.628 19.000 0.014 0.000 1.042 189 A HN 0.263 nan 8.150 nan 0.000 0.497 190 L N 1.308 122.547 121.223 0.026 0.000 2.380 190 L HA 0.284 4.622 4.340 -0.003 0.000 0.273 190 L C 1.458 178.318 176.870 -0.017 0.000 1.138 190 L CA 0.709 55.560 54.840 0.019 0.000 0.832 190 L CB 0.657 42.749 42.059 0.056 0.000 1.124 190 L HN 0.909 nan 8.230 nan 0.000 0.454 191 T N -0.221 114.295 114.554 -0.064 0.000 2.828 191 T HA 0.172 4.520 4.350 -0.003 0.000 0.290 191 T C 1.161 175.826 174.700 -0.058 0.000 1.019 191 T CA -0.554 61.504 62.100 -0.070 0.000 1.031 191 T CB 0.939 69.745 68.868 -0.105 0.000 1.001 191 T HN 0.484 nan 8.240 nan 0.000 0.531 192 K N 1.077 121.453 120.400 -0.040 0.000 2.063 192 K HA -0.089 4.230 4.320 -0.003 0.000 0.208 192 K C 2.404 178.983 176.600 -0.035 0.000 1.048 192 K CA 1.893 58.166 56.287 -0.024 0.000 0.928 192 K CB -0.998 31.494 32.500 -0.014 0.000 0.713 192 K HN 0.629 nan 8.250 nan 0.000 0.442 193 S N 0.701 116.362 115.700 -0.064 0.000 2.368 193 S HA -0.172 4.297 4.470 -0.003 0.000 0.225 193 S C 1.941 176.473 174.600 -0.114 0.000 1.030 193 S CA 1.383 59.537 58.200 -0.077 0.000 0.999 193 S CB -0.302 62.842 63.200 -0.095 0.000 0.844 193 S HN 0.418 nan 8.310 nan 0.000 0.459 194 Q N 0.467 120.137 119.800 -0.216 0.000 2.079 194 Q HA -0.071 4.267 4.340 -0.003 0.000 0.200 194 Q C 2.309 178.324 176.000 0.025 0.000 0.974 194 Q CA 1.558 57.156 55.803 -0.341 0.000 0.840 194 Q CB -0.423 27.932 28.738 -0.638 0.000 0.898 194 Q HN 0.454 nan 8.270 nan 0.000 0.430 195 T N 1.141 115.709 114.554 0.024 0.000 2.746 195 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 195 T C 1.049 175.796 174.700 0.077 0.000 1.039 195 T CA 1.482 63.626 62.100 0.072 0.000 1.142 195 T CB -0.278 68.617 68.868 0.044 0.000 0.866 195 T HN 0.253 nan 8.240 nan 0.000 0.444 196 D N 0.683 121.113 120.400 0.051 0.000 2.117 196 D HA -0.073 4.566 4.640 -0.003 0.000 0.197 196 D C 2.310 178.663 176.300 0.089 0.000 0.987 196 D CA 0.895 54.931 54.000 0.059 0.000 0.829 196 D CB -0.295 40.527 40.800 0.038 0.000 0.961 196 D HN 0.132 nan 8.370 nan 0.000 0.460 197 R N 0.963 121.529 120.500 0.109 0.000 2.083 197 R HA -0.058 4.281 4.340 -0.003 0.000 0.237 197 R C 2.279 178.685 176.300 0.177 0.000 1.137 197 R CA 1.139 57.338 56.100 0.165 0.000 0.951 197 R CB -0.885 29.573 30.300 0.264 0.000 0.851 197 R HN 0.211 nan 8.270 nan 0.000 0.434 198 L N 0.007 121.358 121.223 0.212 0.000 2.093 198 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 198 L C 2.332 179.265 176.870 0.104 0.000 1.085 198 L CA 1.666 56.593 54.840 0.145 0.000 0.755 198 L CB -0.508 41.644 42.059 0.155 0.000 0.904 198 L HN 0.309 nan 8.230 nan 0.000 0.435 199 E N -0.234 120.028 120.200 0.102 0.000 2.153 199 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 199 E C 2.289 178.950 176.600 0.103 0.000 0.988 199 E CA 0.963 57.416 56.400 0.089 0.000 0.811 199 E CB -0.005 29.740 29.700 0.075 0.000 0.746 199 E HN 0.254 nan 8.360 nan 0.000 0.466 200 V N 1.170 121.156 119.914 0.121 0.000 2.332 200 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 200 V C 2.069 178.259 176.094 0.160 0.000 1.055 200 V CA 1.509 63.908 62.300 0.166 0.000 1.038 200 V CB -0.268 31.629 31.823 0.124 0.000 0.651 200 V HN 0.307 nan 8.190 nan 0.000 0.450 201 L N -0.998 120.287 121.223 0.104 0.000 2.509 201 L HA 0.157 4.496 4.340 -0.003 0.000 0.222 201 L C 0.693 177.609 176.870 0.077 0.000 1.123 201 L CA -0.117 54.769 54.840 0.076 0.000 0.856 201 L CB 0.085 42.167 42.059 0.039 0.000 0.985 201 L HN 0.252 nan 8.230 nan 0.000 0.456 202 L N 0.734 122.008 121.223 0.083 0.000 2.331 202 L HA 0.241 4.580 4.340 -0.003 0.000 0.278 202 L C -0.128 176.797 176.870 0.091 0.000 1.106 202 L CA 0.331 55.217 54.840 0.076 0.000 0.824 202 L CB 0.632 42.733 42.059 0.071 0.000 1.142 202 L HN 0.002 nan 8.230 nan 0.000 0.443 203 N N 4.709 123.466 118.700 0.094 0.000 2.430 203 N HA 0.467 5.206 4.740 -0.003 0.000 0.298 203 N C -1.904 173.678 175.510 0.119 0.000 1.130 203 N CA -1.754 51.372 53.050 0.126 0.000 0.894 203 N CB 1.398 39.964 38.487 0.133 0.000 1.209 203 N HN 0.289 nan 8.380 nan 0.000 0.503 204 P HA -0.165 nan 4.420 nan 0.000 0.217 204 P C 0.280 177.623 177.300 0.072 0.000 1.148 204 P CA 1.647 64.811 63.100 0.106 0.000 0.834 204 P CB 0.326 32.089 31.700 0.105 0.000 0.783 205 K N -1.495 118.951 120.400 0.076 0.000 2.393 205 K HA 0.080 4.398 4.320 -0.003 0.000 0.193 205 K C 0.136 176.765 176.600 0.048 0.000 1.026 205 K CA 0.133 56.452 56.287 0.054 0.000 1.064 205 K CB -0.147 32.386 32.500 0.054 0.000 0.833 205 K HN 0.232 nan 8.250 nan 0.000 0.521 206 D N 2.809 123.241 120.400 0.054 0.000 2.449 206 D HA 0.032 4.670 4.640 -0.003 0.000 0.236 206 D C 0.321 176.643 176.300 0.036 0.000 1.149 206 D CA 0.806 54.832 54.000 0.043 0.000 0.878 206 D CB 0.859 41.687 40.800 0.045 0.000 1.198 206 D HN 0.106 nan 8.370 nan 0.000 0.446 213 G N 0.758 109.569 108.800 0.020 0.000 3.636 213 G HA2 0.381 4.339 3.960 -0.003 0.000 0.260 213 G HA3 0.381 4.339 3.960 -0.003 0.000 0.260 213 G C -0.254 174.661 174.900 0.025 0.000 1.014 213 G CA -0.485 44.630 45.100 0.024 0.000 1.797 213 G HN 0.693 nan 8.290 nan 0.000 0.637 214 K N 1.776 122.191 120.400 0.026 0.000 2.234 214 K HA 0.342 4.661 4.320 -0.003 0.000 0.282 214 K C -1.843 174.780 176.600 0.038 0.000 1.039 214 K CA -1.672 54.628 56.287 0.023 0.000 0.928 214 K CB 1.326 33.833 32.500 0.012 0.000 1.039 214 K HN 0.159 nan 8.250 nan 0.000 0.470 215 P HA -0.071 nan 4.420 nan 0.000 0.271 215 P C 0.355 177.712 177.300 0.095 0.000 1.233 215 P CA -0.182 62.962 63.100 0.075 0.000 0.789 215 P CB 0.417 32.154 31.700 0.061 0.000 0.951 216 F N 2.699 122.653 119.950 0.007 0.000 2.091 216 F HA -0.248 4.277 4.527 -0.003 0.000 0.299 216 F C 2.508 178.312 175.800 0.007 0.000 1.103 216 F CA 2.044 60.049 58.000 0.008 0.000 1.228 216 F CB -0.446 38.558 39.000 0.007 0.000 0.984 216 F HN 0.298 nan 8.300 nan 0.000 0.477 217 R N 0.383 120.825 120.500 -0.097 0.000 2.105 217 R HA -0.201 4.138 4.340 -0.003 0.000 0.239 217 R C 1.829 178.001 176.300 -0.213 0.000 1.135 217 R CA 2.125 58.106 56.100 -0.198 0.000 0.967 217 R CB -1.230 29.064 30.300 -0.010 0.000 0.861 217 R HN 0.415 nan 8.270 nan 0.000 0.442 218 E N 1.024 121.148 120.200 -0.127 0.000 2.112 218 E HA -0.023 4.326 4.350 -0.003 0.000 0.190 218 E C 2.226 178.754 176.600 -0.120 0.000 0.979 218 E CA 0.898 57.240 56.400 -0.097 0.000 0.814 218 E CB -0.055 29.618 29.700 -0.045 0.000 0.762 218 E HN 0.294 nan 8.360 nan 0.000 0.460 219 L N 1.102 122.243 121.223 -0.137 0.000 2.046 219 L HA -0.192 4.147 4.340 -0.003 0.000 0.208 219 L C 2.678 179.435 176.870 -0.190 0.000 1.077 219 L CA 1.256 56.023 54.840 -0.122 0.000 0.747 219 L CB -0.342 41.676 42.059 -0.069 0.000 0.896 219 L HN 0.171 nan 8.230 nan 0.000 0.432 220 E N -0.279 119.690 120.200 -0.385 0.000 2.051 220 E HA -0.254 4.095 4.350 -0.003 0.000 0.192 220 E C 2.353 178.820 176.600 -0.223 0.000 0.991 220 E CA 1.458 57.620 56.400 -0.397 0.000 0.799 220 E CB 0.031 29.269 29.700 -0.771 0.000 0.748 220 E HN 0.315 nan 8.360 nan 0.000 0.449 221 S N 0.392 115.972 115.700 -0.200 0.000 2.359 221 S HA -0.253 4.215 4.470 -0.003 0.000 0.224 221 S C 1.920 176.473 174.600 -0.080 0.000 1.035 221 S CA 1.866 59.995 58.200 -0.117 0.000 1.018 221 S CB -0.323 62.819 63.200 -0.096 0.000 0.876 221 S HN 0.345 nan 8.310 nan 0.000 0.448 222 E N 1.049 121.204 120.200 -0.076 0.000 2.051 222 E HA -0.098 4.251 4.350 -0.003 0.000 0.192 222 E C 1.998 178.577 176.600 -0.036 0.000 0.991 222 E CA 1.645 58.018 56.400 -0.046 0.000 0.799 222 E CB -0.620 29.057 29.700 -0.038 0.000 0.748 222 E HN 0.622 nan 8.360 nan 0.000 0.449 223 L N 0.042 121.237 121.223 -0.045 0.000 2.046 223 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 223 L C 2.676 179.533 176.870 -0.021 0.000 1.077 223 L CA 0.976 55.802 54.840 -0.023 0.000 0.747 223 L CB -0.541 41.507 42.059 -0.019 0.000 0.896 223 L HN 0.222 nan 8.230 nan 0.000 0.432 224 L N -0.744 120.455 121.223 -0.040 0.000 2.013 224 L HA -0.299 4.039 4.340 -0.003 0.000 0.212 224 L C 2.893 179.748 176.870 -0.024 0.000 1.073 224 L CA 1.640 56.459 54.840 -0.035 0.000 0.753 224 L CB -0.587 41.443 42.059 -0.049 0.000 0.890 224 L HN 0.286 nan 8.230 nan 0.000 0.432 225 S N -0.419 115.266 115.700 -0.025 0.000 2.356 225 S HA -0.184 4.284 4.470 -0.003 0.000 0.223 225 S C 2.107 176.705 174.600 -0.004 0.000 1.032 225 S CA 1.233 59.424 58.200 -0.015 0.000 1.005 225 S CB -0.078 63.112 63.200 -0.017 0.000 0.867 225 S HN 0.316 nan 8.310 nan 0.000 0.449 226 R N 0.276 120.777 120.500 0.001 0.000 2.081 226 R HA 0.032 4.370 4.340 -0.003 0.000 0.235 226 R C 2.622 178.935 176.300 0.021 0.000 1.131 226 R CA 1.259 57.367 56.100 0.014 0.000 0.960 226 R CB -0.268 30.043 30.300 0.019 0.000 0.856 226 R HN 0.317 nan 8.270 nan 0.000 0.436 227 R N 1.111 121.622 120.500 0.018 0.000 2.092 227 R HA -0.055 4.284 4.340 -0.003 0.000 0.231 227 R C 2.043 178.350 176.300 0.012 0.000 1.119 227 R CA 1.169 57.283 56.100 0.023 0.000 0.970 227 R CB -0.310 30.002 30.300 0.021 0.000 0.864 227 R HN 0.258 nan 8.270 nan 0.000 0.440 228 K N 0.991 121.390 120.400 -0.002 0.000 2.032 228 K HA -0.135 4.183 4.320 -0.003 0.000 0.209 228 K C 2.154 178.756 176.600 0.003 0.000 1.048 228 K CA 1.511 57.791 56.287 -0.011 0.000 0.927 228 K CB -0.074 32.416 32.500 -0.017 0.000 0.712 228 K HN 0.088 nan 8.250 nan 0.000 0.441 229 K N 0.683 121.091 120.400 0.013 0.000 2.063 229 K HA -0.165 4.154 4.320 -0.003 0.000 0.208 229 K C 1.695 178.317 176.600 0.038 0.000 1.048 229 K CA 1.682 57.984 56.287 0.025 0.000 0.928 229 K CB -0.086 32.428 32.500 0.023 0.000 0.713 229 K HN 0.138 nan 8.250 nan 0.000 0.442 230 D N 0.939 121.365 120.400 0.042 0.000 2.123 230 D HA -0.166 4.473 4.640 -0.003 0.000 0.196 230 D C 1.907 178.244 176.300 0.062 0.000 0.992 230 D CA 1.102 55.137 54.000 0.058 0.000 0.833 230 D CB -0.188 40.652 40.800 0.066 0.000 0.954 230 D HN 0.140 nan 8.370 nan 0.000 0.455 231 L N 0.300 121.547 121.223 0.041 0.000 2.072 231 L HA -0.166 4.172 4.340 -0.003 0.000 0.205 231 L C 2.557 179.454 176.870 0.045 0.000 1.079 231 L CA 0.965 55.818 54.840 0.021 0.000 0.752 231 L CB -0.372 41.659 42.059 -0.046 0.000 0.906 231 L HN -0.008 nan 8.230 nan 0.000 0.436 232 Q N -0.415 119.414 119.800 0.048 0.000 2.112 232 Q HA -0.325 4.014 4.340 -0.003 0.000 0.206 232 Q C 2.237 178.307 176.000 0.116 0.000 0.987 232 Q CA 2.019 57.880 55.803 0.096 0.000 0.858 232 Q CB -0.199 28.578 28.738 0.064 0.000 0.905 232 Q HN 0.484 nan 8.270 nan 0.000 0.420 233 Q N 0.428 120.279 119.800 0.085 0.000 2.079 233 Q HA -0.158 4.180 4.340 -0.003 0.000 0.200 233 Q C 2.050 178.107 176.000 0.095 0.000 0.974 233 Q CA 1.005 56.855 55.803 0.078 0.000 0.840 233 Q CB -0.010 28.768 28.738 0.067 0.000 0.898 233 Q HN 0.415 nan 8.270 nan 0.000 0.430 234 I N 0.029 120.669 120.570 0.116 0.000 2.151 234 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 234 I C 2.234 178.449 176.117 0.163 0.000 1.080 234 I CA 1.423 62.808 61.300 0.142 0.000 1.339 234 I CB -0.396 37.707 38.000 0.171 0.000 1.039 234 I HN 0.313 nan 8.210 nan 0.000 0.409 235 Y N 1.403 121.705 120.300 0.003 0.000 2.242 235 Y HA -0.148 4.401 4.550 -0.003 0.000 0.291 235 Y C 2.444 178.342 175.900 -0.003 0.000 1.137 235 Y CA 1.011 59.100 58.100 -0.018 0.000 1.181 235 Y CB -0.465 37.965 38.460 -0.049 0.000 0.989 235 Y HN 0.108 nan 8.280 nan 0.000 0.527 236 A N -0.485 122.333 122.820 -0.004 0.000 1.969 236 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 236 A C 1.900 179.448 177.584 -0.060 0.000 1.169 236 A CA 1.844 53.830 52.037 -0.086 0.000 0.635 236 A CB -0.310 18.680 19.000 -0.017 0.000 0.810 236 A HN 0.592 nan 8.150 nan 0.000 0.445 237 E N -1.698 118.501 120.200 -0.002 0.000 2.225 237 E HA 0.059 4.407 4.350 -0.003 0.000 0.202 237 E C 1.943 178.558 176.600 0.025 0.000 0.987 237 E CA 0.397 56.804 56.400 0.012 0.000 1.010 237 E CB -0.094 29.626 29.700 0.033 0.000 1.464 237 E HN 0.555 nan 8.360 nan 0.000 0.508 238 E N 0.621 120.858 120.200 0.060 0.000 2.102 238 E HA -0.018 4.330 4.350 -0.003 0.000 0.190 238 E C 0.242 176.896 176.600 0.088 0.000 0.971 238 E CA 0.316 56.761 56.400 0.075 0.000 0.821 238 E CB 0.327 30.087 29.700 0.100 0.000 0.777 238 E HN 0.096 nan 8.360 nan 0.000 0.460 239 R N 0.364 120.935 120.500 0.118 0.000 3.951 239 R HA -0.157 4.182 4.340 -0.003 0.000 0.352 239 R C -0.856 175.550 176.300 0.178 0.000 1.178 239 R CA 1.066 57.255 56.100 0.148 0.000 0.949 239 R CB -1.675 28.683 30.300 0.098 0.000 1.452 239 R HN 0.318 nan 8.270 nan 0.000 0.540 240 E N 0.837 121.143 120.200 0.176 0.000 2.204 240 E HA 0.197 4.545 4.350 -0.003 0.000 0.276 240 E C -0.212 176.488 176.600 0.168 0.000 0.974 240 E CA -0.776 55.727 56.400 0.171 0.000 0.815 240 E CB 1.003 30.791 29.700 0.147 0.000 1.119 240 E HN 0.085 nan 8.360 nan 0.000 0.393 241 N N 2.266 121.047 118.700 0.134 0.000 2.520 241 N HA -0.036 4.702 4.740 -0.003 0.000 0.273 241 N C 0.288 175.835 175.510 0.061 0.000 1.155 241 N CA 0.085 53.113 53.050 -0.038 0.000 0.967 241 N CB 0.500 38.991 38.487 0.007 0.000 1.092 241 N HN 0.463 nan 8.380 nan 0.000 0.457 242 Y N 2.828 123.039 120.300 -0.147 0.000 2.165 242 Y HA -0.156 4.393 4.550 -0.003 0.000 0.286 242 Y C 2.188 178.085 175.900 -0.005 0.000 1.155 242 Y CA 0.819 58.880 58.100 -0.066 0.000 1.164 242 Y CB -0.380 38.013 38.460 -0.112 0.000 0.978 242 Y HN 0.558 nan 8.280 nan 0.000 0.513 243 L N -1.248 120.065 121.223 0.151 0.000 2.056 243 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 243 L C 2.576 179.506 176.870 0.101 0.000 1.078 243 L CA 1.313 56.221 54.840 0.113 0.000 0.749 243 L CB -0.943 41.164 42.059 0.079 0.000 0.901 243 L HN 0.273 nan 8.230 nan 0.000 0.433 244 G N -0.508 108.347 108.800 0.093 0.000 2.404 244 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.215 244 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.215 244 G C 1.649 176.610 174.900 0.102 0.000 1.174 244 G CA 0.596 45.752 45.100 0.093 0.000 0.780 244 G HN 0.219 nan 8.290 nan 0.000 0.537 245 K N -0.345 120.124 120.400 0.114 0.000 2.032 245 K HA -0.080 4.238 4.320 -0.003 0.000 0.209 245 K C 2.454 179.109 176.600 0.092 0.000 1.048 245 K CA 1.302 57.655 56.287 0.110 0.000 0.927 245 K CB -0.292 32.289 32.500 0.135 0.000 0.712 245 K HN 0.239 nan 8.250 nan 0.000 0.441 246 L N 2.016 123.293 121.223 0.090 0.000 2.042 246 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 246 L C 2.280 179.210 176.870 0.100 0.000 1.076 246 L CA 1.972 56.854 54.840 0.070 0.000 0.749 246 L CB -0.612 41.484 42.059 0.062 0.000 0.893 246 L HN 0.309 nan 8.230 nan 0.000 0.432 247 E N -0.606 119.661 120.200 0.112 0.000 2.097 247 E HA -0.295 4.053 4.350 -0.003 0.000 0.196 247 E C 2.300 178.985 176.600 0.142 0.000 1.000 247 E CA 1.562 58.040 56.400 0.130 0.000 0.804 247 E CB -0.093 29.676 29.700 0.116 0.000 0.740 247 E HN 0.513 nan 8.360 nan 0.000 0.454 248 R N 0.131 120.704 120.500 0.122 0.000 2.081 248 R HA -0.123 4.216 4.340 -0.003 0.000 0.235 248 R C 2.404 178.779 176.300 0.126 0.000 1.131 248 R CA 1.662 57.835 56.100 0.121 0.000 0.960 248 R CB -0.176 30.184 30.300 0.100 0.000 0.856 248 R HN 0.323 nan 8.270 nan 0.000 0.436 249 E N 0.612 120.882 120.200 0.117 0.000 2.072 249 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 249 E C 2.060 178.762 176.600 0.170 0.000 0.985 249 E CA 1.015 57.495 56.400 0.132 0.000 0.801 249 E CB -0.086 29.668 29.700 0.089 0.000 0.750 249 E HN 0.316 nan 8.360 nan 0.000 0.452 250 I N 1.152 121.824 120.570 0.170 0.000 2.179 250 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 250 I C 2.426 178.624 176.117 0.135 0.000 1.088 250 I CA 1.140 62.560 61.300 0.200 0.000 1.357 250 I CB -0.539 37.598 38.000 0.228 0.000 1.051 250 I HN 0.108 nan 8.210 nan 0.000 0.409 251 T N 0.382 115.038 114.554 0.171 0.000 2.635 251 T HA -0.277 4.071 4.350 -0.003 0.000 0.267 251 T C 2.019 176.795 174.700 0.128 0.000 1.040 251 T CA 1.759 64.001 62.100 0.236 0.000 1.156 251 T CB -0.366 68.694 68.868 0.320 0.000 0.863 251 T HN 0.303 nan 8.240 nan 0.000 0.430 252 R N -0.218 120.348 120.500 0.109 0.000 2.083 252 R HA -0.107 4.232 4.340 -0.003 0.000 0.237 252 R C 2.242 178.510 176.300 -0.053 0.000 1.137 252 R CA 1.603 57.735 56.100 0.054 0.000 0.951 252 R CB -0.553 29.790 30.300 0.071 0.000 0.851 252 R HN 0.432 nan 8.270 nan 0.000 0.434 253 F N 0.139 119.931 119.950 -0.263 0.000 2.065 253 F HA -0.239 4.287 4.527 -0.003 0.000 0.298 253 F C 1.548 176.936 175.800 -0.686 0.000 1.112 253 F CA 1.765 59.437 58.000 -0.546 0.000 1.212 253 F CB -0.261 38.334 39.000 -0.676 0.000 0.975 253 F HN -0.008 nan 8.300 nan 0.000 0.476 254 F N -0.744 118.952 119.950 -0.424 0.000 2.293 254 F HA -0.072 4.453 4.527 -0.003 0.000 0.297 254 F C 2.222 177.891 175.800 -0.218 0.000 1.089 254 F CA 0.911 58.525 58.000 -0.644 0.000 1.377 254 F CB -0.982 37.140 39.000 -1.462 0.000 1.051 254 F HN -0.218 nan 8.300 nan 0.000 0.511 255 V N 0.182 120.116 119.914 0.032 0.000 2.261 255 V HA -0.303 3.815 4.120 -0.003 0.000 0.246 255 V C 1.950 178.062 176.094 0.029 0.000 1.047 255 V CA 2.171 64.570 62.300 0.166 0.000 1.015 255 V CB -0.516 31.415 31.823 0.180 0.000 0.642 255 V HN 0.206 nan 8.190 nan 0.000 0.446 256 D N -0.192 120.148 120.400 -0.099 0.000 2.190 256 D HA -0.163 4.475 4.640 -0.003 0.000 0.200 256 D C 2.213 178.396 176.300 -0.196 0.000 0.992 256 D CA 1.201 55.102 54.000 -0.165 0.000 0.854 256 D CB -0.244 40.407 40.800 -0.249 0.000 0.936 256 D HN 0.365 nan 8.370 nan 0.000 0.462 257 R N -0.995 119.370 120.500 -0.226 0.000 2.388 257 R HA 0.285 4.623 4.340 -0.003 0.000 0.247 257 R C 1.012 177.321 176.300 0.015 0.000 0.931 257 R CA 0.456 56.466 56.100 -0.150 0.000 1.082 257 R CB 0.622 30.738 30.300 -0.307 0.000 1.135 257 R HN 0.148 nan 8.270 nan 0.000 0.525 258 G N -0.049 108.774 108.800 0.039 0.000 2.144 258 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.218 258 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.218 258 G C -0.145 174.710 174.900 -0.076 0.000 0.988 258 G CA -0.662 44.407 45.100 -0.052 0.000 0.659 258 G HN 0.190 nan 8.290 nan 0.000 0.522 259 F N -0.041 119.981 119.950 0.121 0.000 2.408 259 F HA 0.647 5.172 4.527 -0.003 0.000 0.344 259 F C 0.644 176.639 175.800 0.326 0.000 1.112 259 F CA -1.147 57.004 58.000 0.252 0.000 1.096 259 F CB 1.495 40.721 39.000 0.376 0.000 1.129 259 F HN 0.068 nan 8.300 nan 0.000 0.486 260 L N 3.960 125.382 121.223 0.330 0.000 2.360 260 L HA 0.168 4.507 4.340 -0.003 0.000 0.276 260 L C 0.300 177.119 176.870 -0.085 0.000 1.121 260 L CA 0.040 54.961 54.840 0.136 0.000 0.845 260 L CB 0.484 42.568 42.059 0.041 0.000 1.143 260 L HN 0.602 nan 8.230 nan 0.000 0.452 261 E N 5.463 125.525 120.200 -0.229 0.000 2.299 261 E HA 0.171 4.519 4.350 -0.003 0.000 0.272 261 E C -0.935 175.350 176.600 -0.524 0.000 1.043 261 E CA -0.497 55.460 56.400 -0.739 0.000 0.895 261 E CB 0.497 29.981 29.700 -0.361 0.000 1.011 261 E HN 0.476 nan 8.360 nan 0.000 0.432 262 I N 4.413 124.595 120.570 -0.647 0.000 2.525 262 I HA 0.334 4.503 4.170 -0.003 0.000 0.301 262 I C -0.078 175.817 176.117 -0.371 0.000 0.992 262 I CA -0.853 60.126 61.300 -0.534 0.000 1.162 262 I CB 1.462 39.056 38.000 -0.676 0.000 1.332 262 I HN 0.437 nan 8.210 nan 0.000 0.458 263 K N 4.206 124.458 120.400 -0.247 0.000 2.621 263 K HA 0.341 4.659 4.320 -0.003 0.000 0.233 263 K C -0.443 176.131 176.600 -0.043 0.000 0.972 263 K CA -0.286 55.929 56.287 -0.120 0.000 0.988 263 K CB 1.804 34.262 32.500 -0.070 0.000 1.187 263 K HN 0.785 nan 8.250 nan 0.000 0.471 264 S N 1.509 117.200 115.700 -0.016 0.000 2.718 264 S HA 0.734 5.203 4.470 -0.003 0.000 0.300 264 S C -2.583 172.072 174.600 0.091 0.000 1.117 264 S CA -1.538 56.721 58.200 0.098 0.000 1.002 264 S CB 1.439 64.735 63.200 0.161 0.000 1.092 264 S HN 0.115 nan 8.310 nan 0.000 0.542 265 P HA 0.268 nan 4.420 nan 0.000 0.266 265 P C 0.143 177.501 177.300 0.098 0.000 1.195 265 P CA -0.161 63.000 63.100 0.102 0.000 0.768 265 P CB 0.267 32.041 31.700 0.124 0.000 0.838 266 I N 1.304 121.921 120.570 0.078 0.000 2.494 266 I HA -0.040 4.128 4.170 -0.003 0.000 0.250 266 I C 1.026 177.198 176.117 0.092 0.000 1.112 266 I CA 0.483 61.837 61.300 0.091 0.000 1.438 266 I CB -0.083 37.973 38.000 0.093 0.000 1.111 266 I HN 0.236 nan 8.210 nan 0.000 0.431 267 L N 3.596 124.861 121.223 0.070 0.000 2.315 267 L HA 0.400 4.739 4.340 -0.003 0.000 0.283 267 L C -0.257 176.757 176.870 0.241 0.000 1.089 267 L CA -0.004 54.901 54.840 0.108 0.000 0.833 267 L CB 0.061 42.125 42.059 0.008 0.000 1.170 267 L HN 0.090 nan 8.230 nan 0.000 0.442 268 I N 2.925 123.635 120.570 0.234 0.000 2.892 268 I HA 0.718 4.887 4.170 -0.003 0.000 0.306 268 I C -2.563 173.356 176.117 -0.331 0.000 1.078 268 I CA -2.818 58.493 61.300 0.019 0.000 1.032 268 I CB 1.987 39.971 38.000 -0.027 0.000 1.229 268 I HN 0.368 nan 8.210 nan 0.000 0.435 269 P HA 0.171 nan 4.420 nan 0.000 0.268 269 P C 0.692 177.682 177.300 -0.517 0.000 1.204 269 P CA -0.110 62.333 63.100 -1.094 0.000 0.768 269 P CB 0.764 31.869 31.700 -0.993 0.000 0.842 270 L N 2.038 123.043 121.223 -0.364 0.000 2.127 270 L HA -0.223 4.115 4.340 -0.003 0.000 0.211 270 L C 2.264 179.107 176.870 -0.044 0.000 1.089 270 L CA 1.624 56.389 54.840 -0.126 0.000 0.757 270 L CB -0.451 41.557 42.059 -0.085 0.000 0.899 270 L HN 0.551 nan 8.230 nan 0.000 0.434 271 E N -0.569 119.587 120.200 -0.074 0.000 2.171 271 E HA -0.270 4.079 4.350 -0.003 0.000 0.197 271 E C 2.047 178.758 176.600 0.185 0.000 0.997 271 E CA 1.327 57.742 56.400 0.025 0.000 0.810 271 E CB 0.007 29.704 29.700 -0.006 0.000 0.738 271 E HN 0.449 nan 8.360 nan 0.000 0.467 272 Y N 0.091 120.403 120.300 0.019 0.000 2.274 272 Y HA -0.202 4.346 4.550 -0.003 0.000 0.290 272 Y C 2.164 178.201 175.900 0.230 0.000 1.145 272 Y CA 0.429 58.651 58.100 0.204 0.000 1.203 272 Y CB -0.245 38.366 38.460 0.250 0.000 0.984 272 Y HN 0.159 nan 8.280 nan 0.000 0.533 273 I N 0.087 120.825 120.570 0.280 0.000 2.202 273 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 273 I C 2.469 178.673 176.117 0.144 0.000 1.091 273 I CA 1.472 62.885 61.300 0.188 0.000 1.368 273 I CB -1.281 36.791 38.000 0.121 0.000 1.058 273 I HN 0.287 nan 8.210 nan 0.000 0.410 274 E N 1.481 121.742 120.200 0.103 0.000 2.204 274 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 274 E C 2.254 178.882 176.600 0.047 0.000 0.989 274 E CA 0.952 57.386 56.400 0.056 0.000 0.824 274 E CB -0.091 29.621 29.700 0.020 0.000 0.756 274 E HN 0.372 nan 8.360 nan 0.000 0.477 275 R N -0.681 119.857 120.500 0.064 0.000 2.240 275 R HA 0.073 4.412 4.340 -0.003 0.000 0.203 275 R C 1.840 178.297 176.300 0.262 0.000 1.011 275 R CA 0.316 56.395 56.100 -0.036 0.000 1.007 275 R CB 0.139 30.237 30.300 -0.337 0.000 0.911 275 R HN 0.163 nan 8.270 nan 0.000 0.468 276 M N -0.775 119.039 119.600 0.358 0.000 2.595 276 M HA 0.160 4.638 4.480 -0.003 0.000 0.248 276 M C 1.024 177.401 176.300 0.128 0.000 1.119 276 M CA 0.868 56.351 55.300 0.305 0.000 1.079 276 M CB 0.238 32.957 32.600 0.198 0.000 1.472 276 M HN 0.398 nan 8.290 nan 0.000 0.501 277 G N 1.309 110.166 108.800 0.095 0.000 2.141 277 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.242 277 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.242 277 G C 0.171 175.089 174.900 0.030 0.000 0.982 277 G CA -0.232 44.893 45.100 0.042 0.000 0.662 277 G HN 0.475 nan 8.290 nan 0.000 0.527 278 I N 2.878 123.475 120.570 0.045 0.000 2.276 278 I HA 0.373 4.542 4.170 -0.003 0.000 0.290 278 I C -0.029 176.109 176.117 0.034 0.000 1.109 278 I CA -0.582 60.742 61.300 0.039 0.000 1.229 278 I CB 0.339 38.372 38.000 0.054 0.000 1.452 278 I HN 0.263 nan 8.210 nan 0.000 0.497 284 L N 1.736 122.968 121.223 0.016 0.000 2.291 284 L HA 0.007 4.346 4.340 -0.003 0.000 0.214 284 L C 2.252 179.137 176.870 0.024 0.000 1.120 284 L CA 0.979 55.836 54.840 0.029 0.000 0.799 284 L CB -0.008 42.082 42.059 0.052 0.000 0.925 284 L HN 0.235 nan 8.230 nan 0.000 0.446 285 S N -0.137 115.573 115.700 0.016 0.000 2.402 285 S HA -0.134 4.335 4.470 -0.003 0.000 0.229 285 S C 1.746 176.341 174.600 -0.008 0.000 1.021 285 S CA 0.998 59.206 58.200 0.013 0.000 0.974 285 S CB 0.026 63.234 63.200 0.013 0.000 0.800 285 S HN 0.433 nan 8.310 nan 0.000 0.484 286 K N 0.509 120.896 120.400 -0.022 0.000 2.486 286 K HA 0.065 4.384 4.320 -0.003 0.000 0.194 286 K C 1.707 178.255 176.600 -0.086 0.000 1.033 286 K CA 0.529 56.789 56.287 -0.046 0.000 1.004 286 K CB -0.020 32.455 32.500 -0.041 0.000 0.798 286 K HN 0.499 nan 8.250 nan 0.000 0.495 287 Q N 0.460 120.218 119.800 -0.070 0.000 2.392 287 Q HA 0.093 4.431 4.340 -0.003 0.000 0.203 287 Q C 0.075 175.989 176.000 -0.143 0.000 0.917 287 Q CA 0.043 55.779 55.803 -0.111 0.000 0.939 287 Q CB 0.391 29.112 28.738 -0.029 0.000 1.063 287 Q HN 0.161 nan 8.270 nan 0.000 0.516 288 I N 1.537 122.068 120.570 -0.065 0.000 2.517 288 I HA 0.004 4.172 4.170 -0.003 0.000 0.285 288 I C -0.030 176.065 176.117 -0.037 0.000 1.106 288 I CA 0.057 61.363 61.300 0.010 0.000 1.402 288 I CB -0.630 37.402 38.000 0.053 0.000 1.399 288 I HN -0.018 nan 8.210 nan 0.000 0.535 289 F N 6.351 126.352 119.950 0.086 0.000 2.439 289 F HA 0.261 4.786 4.527 -0.003 0.000 0.356 289 F C 1.291 177.110 175.800 0.031 0.000 1.161 289 F CA -0.213 57.819 58.000 0.052 0.000 1.151 289 F CB 0.059 39.080 39.000 0.036 0.000 1.222 289 F HN 0.325 nan 8.300 nan 0.000 0.558 290 R N 1.931 122.543 120.500 0.187 0.000 2.543 290 R HA 0.560 4.898 4.340 -0.003 0.000 0.277 290 R C -0.952 175.417 176.300 0.116 0.000 1.074 290 R CA -0.415 55.761 56.100 0.126 0.000 1.076 290 R CB 1.020 31.370 30.300 0.083 0.000 0.993 290 R HN 0.320 nan 8.270 nan 0.000 0.459 291 V N 3.324 123.300 119.914 0.105 0.000 2.638 291 V HA 0.178 4.296 4.120 -0.003 0.000 0.306 291 V C -0.105 176.049 176.094 0.098 0.000 1.052 291 V CA -0.901 61.446 62.300 0.078 0.000 0.885 291 V CB 1.701 33.554 31.823 0.051 0.000 0.999 291 V HN 0.877 nan 8.190 nan 0.000 0.424 292 D N 2.397 122.834 120.400 0.062 0.000 4.111 292 D HA -0.209 4.429 4.640 -0.003 0.000 0.290 292 D C 1.098 177.447 176.300 0.082 0.000 2.255 292 D CA 1.563 55.603 54.000 0.067 0.000 1.109 292 D CB 0.223 41.071 40.800 0.081 0.000 1.034 292 D HN 0.877 nan 8.370 nan 0.000 1.222 293 K N 0.339 120.786 120.400 0.079 0.000 2.400 293 K HA 0.091 4.410 4.320 -0.003 0.000 0.194 293 K C 1.055 177.689 176.600 0.057 0.000 1.033 293 K CA 1.105 57.427 56.287 0.058 0.000 1.021 293 K CB 0.158 32.682 32.500 0.041 0.000 0.808 293 K HN 0.214 nan 8.250 nan 0.000 0.505 294 N N -1.008 117.755 118.700 0.106 0.000 2.211 294 N HA 0.214 4.953 4.740 -0.003 0.000 0.216 294 N C -0.891 174.547 175.510 -0.120 0.000 1.240 294 N CA -0.306 52.763 53.050 0.032 0.000 0.895 294 N CB 0.565 39.109 38.487 0.097 0.000 1.102 294 N HN -0.071 nan 8.380 nan 0.000 0.498 295 F N 0.580 120.512 119.950 -0.029 0.000 2.575 295 F HA 0.654 5.180 4.527 -0.003 0.000 0.330 295 F C 0.234 176.026 175.800 -0.013 0.000 1.056 295 F CA -1.268 56.709 58.000 -0.040 0.000 0.964 295 F CB 1.278 40.248 39.000 -0.051 0.000 1.258 295 F HN -0.017 nan 8.300 nan 0.000 0.484 296 C N 0.154 119.550 119.300 0.161 0.000 3.241 296 C HA 0.762 5.221 4.460 -0.003 0.000 0.312 296 C C -1.109 173.956 174.990 0.125 0.000 1.350 296 C CA -1.529 57.567 59.018 0.129 0.000 1.415 296 C CB 0.707 28.509 27.740 0.103 0.000 1.770 296 C HN 0.731 nan 8.230 nan 0.000 0.466 297 L N 2.728 124.016 121.223 0.109 0.000 2.331 297 L HA 0.418 4.757 4.340 -0.003 0.000 0.278 297 L C 1.081 178.072 176.870 0.201 0.000 1.106 297 L CA -0.230 54.651 54.840 0.068 0.000 0.824 297 L CB 0.516 42.489 42.059 -0.143 0.000 1.142 297 L HN 0.894 nan 8.230 nan 0.000 0.443 298 R N 4.197 124.818 120.500 0.203 0.000 2.449 298 R HA 0.142 4.480 4.340 -0.003 0.000 0.296 298 R C -2.121 174.305 176.300 0.210 0.000 1.047 298 R CA -1.160 55.055 56.100 0.190 0.000 1.018 298 R CB 0.278 30.669 30.300 0.152 0.000 0.962 298 R HN 0.354 nan 8.270 nan 0.000 0.428 299 P HA -0.027 nan 4.420 nan 0.000 0.240 299 P C -0.050 177.366 177.300 0.193 0.000 1.190 299 P CA 0.793 64.026 63.100 0.223 0.000 0.781 299 P CB 0.294 32.128 31.700 0.223 0.000 0.931 300 M N -3.768 115.910 119.600 0.130 0.000 2.833 300 M HA 0.325 4.804 4.480 -0.003 0.000 0.270 300 M C -0.616 175.714 176.300 0.051 0.000 1.209 300 M CA -0.798 54.565 55.300 0.104 0.000 0.826 300 M CB 1.379 34.060 32.600 0.135 0.000 1.657 300 M HN -0.403 nan 8.290 nan 0.000 0.492 301 L N 0.570 121.799 121.223 0.009 0.000 2.477 301 L HA 0.295 4.633 4.340 -0.003 0.000 0.220 301 L C 2.560 179.384 176.870 -0.077 0.000 1.106 301 L CA 0.849 55.673 54.840 -0.027 0.000 0.851 301 L CB -0.429 41.597 42.059 -0.054 0.000 0.994 301 L HN 1.026 nan 8.230 nan 0.000 0.462 302 A N 1.775 124.529 122.820 -0.110 0.000 1.884 302 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 302 A C 0.012 177.370 177.584 -0.377 0.000 1.197 302 A CA 2.046 53.923 52.037 -0.267 0.000 0.637 302 A CB -1.861 17.039 19.000 -0.166 0.000 0.827 302 A HN 0.271 nan 8.150 nan 0.000 0.450 303 P HA -0.175 nan 4.420 nan 0.000 0.215 303 P C 0.646 177.764 177.300 -0.304 0.000 1.157 303 P CA 1.599 64.374 63.100 -0.542 0.000 0.868 303 P CB -0.373 31.299 31.700 -0.047 0.000 0.788 304 N N -0.165 118.544 118.700 0.014 0.000 2.166 304 N HA -0.082 4.657 4.740 -0.003 0.000 0.186 304 N C 1.967 177.559 175.510 0.138 0.000 1.019 304 N CA 0.949 54.096 53.050 0.161 0.000 0.856 304 N CB -1.055 37.566 38.487 0.223 0.000 0.993 304 N HN 0.226 nan 8.380 nan 0.000 0.426 305 L N -0.782 120.428 121.223 -0.021 0.000 2.109 305 L HA -0.120 4.219 4.340 -0.003 0.000 0.207 305 L C 1.978 178.800 176.870 -0.080 0.000 1.086 305 L CA 0.808 55.615 54.840 -0.056 0.000 0.760 305 L CB -0.489 41.457 42.059 -0.187 0.000 0.910 305 L HN 0.067 nan 8.230 nan 0.000 0.437 306 Y N 1.215 121.321 120.300 -0.324 0.000 2.114 306 Y HA -0.285 4.263 4.550 -0.002 0.000 0.282 306 Y C 2.673 178.515 175.900 -0.097 0.000 1.165 306 Y CA 1.402 59.286 58.100 -0.360 0.000 1.148 306 Y CB -0.561 37.408 38.460 -0.818 0.000 0.972 306 Y HN 0.267 nan 8.280 nan 0.000 0.504 307 N N -1.161 117.624 118.700 0.141 0.000 2.120 307 N HA -0.211 4.527 4.740 -0.003 0.000 0.188 307 N C 1.849 177.384 175.510 0.042 0.000 1.024 307 N CA 1.489 54.610 53.050 0.118 0.000 0.852 307 N CB -0.945 37.599 38.487 0.095 0.000 1.003 307 N HN 0.358 nan 8.380 nan 0.000 0.424 308 Y N 1.567 121.887 120.300 0.034 0.000 2.128 308 Y HA -0.062 4.486 4.550 -0.002 0.000 0.284 308 Y C 2.367 178.278 175.900 0.018 0.000 1.154 308 Y CA 0.977 59.089 58.100 0.019 0.000 1.149 308 Y CB -0.457 38.000 38.460 -0.006 0.000 0.976 308 Y HN 0.010 nan 8.280 nan 0.000 0.505 309 L N -0.508 120.810 121.223 0.159 0.000 2.013 309 L HA -0.309 4.029 4.340 -0.003 0.000 0.212 309 L C 2.681 179.605 176.870 0.090 0.000 1.073 309 L CA 1.851 56.751 54.840 0.100 0.000 0.753 309 L CB -0.571 41.516 42.059 0.047 0.000 0.890 309 L HN 0.164 nan 8.230 nan 0.000 0.432 310 R N 0.625 121.178 120.500 0.089 0.000 2.073 310 R HA -0.182 4.157 4.340 -0.003 0.000 0.234 310 R C 2.324 178.647 176.300 0.038 0.000 1.134 310 R CA 1.574 57.714 56.100 0.067 0.000 0.952 310 R CB -0.020 30.320 30.300 0.068 0.000 0.850 310 R HN 0.300 nan 8.270 nan 0.000 0.433 311 K N 0.254 120.661 120.400 0.012 0.000 2.057 311 K HA -0.087 4.232 4.320 -0.003 0.000 0.206 311 K C 2.101 178.709 176.600 0.013 0.000 1.050 311 K CA 1.348 57.623 56.287 -0.020 0.000 0.935 311 K CB -0.097 32.340 32.500 -0.106 0.000 0.715 311 K HN 0.215 nan 8.250 nan 0.000 0.439 312 L N 0.742 121.995 121.223 0.051 0.000 2.291 312 L HA -0.131 4.207 4.340 -0.003 0.000 0.214 312 L C 1.883 178.786 176.870 0.056 0.000 1.120 312 L CA 0.693 55.576 54.840 0.072 0.000 0.799 312 L CB -0.318 41.813 42.059 0.121 0.000 0.925 312 L HN 0.168 nan 8.230 nan 0.000 0.446 313 D N 0.584 121.016 120.400 0.053 0.000 2.265 313 D HA -0.176 4.462 4.640 -0.003 0.000 0.208 313 D C 2.188 178.509 176.300 0.035 0.000 0.977 313 D CA 1.080 55.108 54.000 0.047 0.000 0.871 313 D CB 0.192 41.023 40.800 0.053 0.000 0.925 313 D HN 0.187 nan 8.370 nan 0.000 0.485 314 R N -0.724 119.793 120.500 0.029 0.000 2.276 314 R HA 0.211 4.550 4.340 -0.003 0.000 0.203 314 R C 1.535 177.848 176.300 0.022 0.000 1.017 314 R CA 0.904 57.017 56.100 0.022 0.000 1.010 314 R CB 0.300 30.609 30.300 0.015 0.000 0.900 314 R HN 0.133 nan 8.270 nan 0.000 0.469 315 A N 0.237 123.073 122.820 0.027 0.000 2.066 315 A HA 0.302 4.621 4.320 -0.003 0.000 0.198 315 A C 0.667 178.267 177.584 0.026 0.000 1.405 315 A CA -0.144 51.908 52.037 0.026 0.000 0.973 315 A CB 0.604 19.622 19.000 0.030 0.000 1.026 315 A HN 0.003 nan 8.150 nan 0.000 0.474 316 L N 1.670 122.911 121.223 0.030 0.000 2.334 316 L HA 0.431 4.769 4.340 -0.003 0.000 0.272 316 L C -2.250 174.632 176.870 0.021 0.000 1.020 316 L CA -2.206 52.650 54.840 0.026 0.000 0.812 316 L CB 1.445 43.523 42.059 0.032 0.000 1.264 316 L HN 0.141 nan 8.230 nan 0.000 0.439 317 P HA 0.077 nan 4.420 nan 0.000 0.274 317 P C -1.220 176.085 177.300 0.009 0.000 1.237 317 P CA -0.404 62.702 63.100 0.010 0.000 0.793 317 P CB 0.827 32.529 31.700 0.003 0.000 0.977 318 D N 2.029 122.437 120.400 0.012 0.000 2.389 318 D HA 0.190 4.829 4.640 -0.003 0.000 0.247 318 D C -1.887 174.413 176.300 0.000 0.000 1.128 318 D CA -1.244 52.765 54.000 0.014 0.000 0.884 318 D CB 0.094 40.908 40.800 0.023 0.000 1.194 318 D HN 0.197 nan 8.370 nan 0.000 0.441 319 P HA 0.355 nan 4.420 nan 0.000 0.285 319 P C -0.699 176.593 177.300 -0.013 0.000 1.269 319 P CA -0.629 62.473 63.100 0.004 0.000 0.844 319 P CB 1.083 32.786 31.700 0.005 0.000 1.094 320 I N 1.603 122.182 120.570 0.015 0.000 2.312 320 I HA 0.226 4.395 4.170 -0.003 0.000 0.291 320 I C 0.589 176.708 176.117 0.002 0.000 1.031 320 I CA -0.218 61.090 61.300 0.014 0.000 1.293 320 I CB 0.485 38.515 38.000 0.050 0.000 1.403 320 I HN 0.090 nan 8.210 nan 0.000 0.484 321 K N 8.457 128.815 120.400 -0.070 0.000 2.394 321 K HA 0.660 4.978 4.320 -0.003 0.000 0.260 321 K C -0.796 175.876 176.600 0.120 0.000 0.967 321 K CA -0.478 55.716 56.287 -0.154 0.000 0.855 321 K CB 1.972 33.963 32.500 -0.848 0.000 1.101 321 K HN 0.562 nan 8.250 nan 0.000 0.433 322 I N -0.119 120.674 120.570 0.371 0.000 2.969 322 I HA 0.743 4.912 4.170 -0.003 0.000 0.307 322 I C -1.285 175.076 176.117 0.407 0.000 1.149 322 I CA -1.224 60.261 61.300 0.307 0.000 1.008 322 I CB 1.839 39.877 38.000 0.063 0.000 1.232 322 I HN 0.583 nan 8.210 nan 0.000 0.435 323 F N 1.130 121.099 119.950 0.031 0.000 2.631 323 F HA 0.781 5.307 4.527 -0.002 0.000 0.308 323 F C -1.254 174.460 175.800 -0.143 0.000 1.097 323 F CA -0.588 57.334 58.000 -0.129 0.000 0.952 323 F CB 1.700 40.489 39.000 -0.352 0.000 1.307 323 F HN 0.780 nan 8.300 nan 0.000 0.450 324 E N 2.620 122.722 120.200 -0.163 0.000 2.317 324 E HA 0.702 5.051 4.350 -0.003 0.000 0.270 324 E C -1.827 174.768 176.600 -0.008 0.000 0.885 324 E CA -0.952 55.319 56.400 -0.215 0.000 0.760 324 E CB 2.499 32.085 29.700 -0.190 0.000 1.227 324 E HN 0.762 nan 8.360 nan 0.000 0.434 325 I N 2.873 123.448 120.570 0.008 0.000 2.436 325 I HA 0.714 4.882 4.170 -0.003 0.000 0.289 325 I C 0.148 176.272 176.117 0.011 0.000 1.010 325 I CA -0.488 60.849 61.300 0.062 0.000 1.098 325 I CB 1.966 40.052 38.000 0.142 0.000 1.266 325 I HN 0.649 nan 8.210 nan 0.000 0.434 326 G N 5.502 114.297 108.800 -0.008 0.000 2.441 326 G HA2 0.425 4.384 3.960 -0.003 0.000 0.294 326 G HA3 0.425 4.384 3.960 -0.003 0.000 0.294 326 G C -3.366 171.476 174.900 -0.096 0.000 1.393 326 G CA -0.989 44.094 45.100 -0.029 0.000 0.796 326 G HN 0.201 nan 8.290 nan 0.000 0.494 327 P HA 0.389 nan 4.420 nan 0.000 0.265 327 P C -0.345 176.744 177.300 -0.351 0.000 1.193 327 P CA 0.027 62.980 63.100 -0.246 0.000 0.765 327 P CB 0.598 32.275 31.700 -0.039 0.000 0.823 328 C N 3.027 121.829 119.300 -0.829 0.000 2.994 328 C HA 0.587 5.045 4.460 -0.003 0.000 0.304 328 C C -1.141 173.159 174.990 -1.151 0.000 1.273 328 C CA -0.366 58.164 59.018 -0.813 0.000 1.537 328 C CB 1.175 28.340 27.740 -0.958 0.000 2.001 328 C HN 0.488 nan 8.230 nan 0.000 0.471 329 Y N 0.702 120.931 120.300 -0.118 0.000 2.386 329 Y HA 0.663 5.211 4.550 -0.002 0.000 0.334 329 Y C 0.202 176.377 175.900 0.458 0.000 1.002 329 Y CA -0.588 57.654 58.100 0.238 0.000 1.068 329 Y CB 1.237 39.828 38.460 0.219 0.000 1.203 329 Y HN 0.460 nan 8.280 nan 0.000 0.443 330 R N 2.229 123.127 120.500 0.664 0.000 2.564 330 R HA 0.387 4.726 4.340 -0.003 0.000 0.284 330 R C -1.192 175.257 176.300 0.248 0.000 1.031 330 R CA -1.156 55.181 56.100 0.395 0.000 0.904 330 R CB 2.339 32.840 30.300 0.335 0.000 1.199 330 R HN 0.552 nan 8.270 nan 0.000 0.443 331 K N 2.586 122.866 120.400 -0.201 0.000 2.402 331 K HA 0.060 4.379 4.320 -0.003 0.000 0.285 331 K C -0.251 176.311 176.600 -0.064 0.000 1.054 331 K CA 0.334 56.459 56.287 -0.270 0.000 1.001 331 K CB 0.537 32.728 32.500 -0.515 0.000 0.946 331 K HN 0.329 nan 8.250 nan 0.000 0.473 332 E N 1.316 121.528 120.200 0.019 0.000 2.224 332 E HA 0.051 4.399 4.350 -0.003 0.000 0.265 332 E C 0.321 176.912 176.600 -0.015 0.000 0.878 332 E CA -0.271 56.122 56.400 -0.011 0.000 0.759 332 E CB 1.935 31.662 29.700 0.044 0.000 1.164 332 E HN 0.618 nan 8.360 nan 0.000 0.414 333 S N 0.981 116.645 115.700 -0.061 0.000 2.474 333 S HA -0.047 4.422 4.470 -0.003 0.000 0.235 333 S C 0.505 175.093 174.600 -0.020 0.000 0.997 333 S CA 0.549 58.727 58.200 -0.038 0.000 0.949 333 S CB 0.072 63.242 63.200 -0.050 0.000 0.766 333 S HN 0.376 nan 8.310 nan 0.000 0.517 334 D N 0.099 120.479 120.400 -0.033 0.000 2.442 334 D HA 0.570 5.209 4.640 -0.003 0.000 0.254 334 D C 0.594 176.942 176.300 0.080 0.000 1.069 334 D CA -0.365 53.646 54.000 0.020 0.000 1.017 334 D CB 1.474 42.288 40.800 0.024 0.000 1.172 334 D HN 0.301 nan 8.370 nan 0.000 0.561 335 G N -0.609 108.246 108.800 0.092 0.000 3.738 335 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.241 335 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.241 335 G C 0.938 175.883 174.900 0.075 0.000 1.068 335 G CA -0.145 45.010 45.100 0.091 0.000 0.899 335 G HN 0.214 nan 8.290 nan 0.000 0.519 336 K N 0.672 121.120 120.400 0.081 0.000 2.007 336 K HA 0.059 4.377 4.320 -0.003 0.000 0.206 336 K C 1.437 178.050 176.600 0.022 0.000 1.047 336 K CA 1.162 57.480 56.287 0.052 0.000 0.937 336 K CB 0.112 32.646 32.500 0.057 0.000 0.718 336 K HN 0.080 nan 8.250 nan 0.000 0.438 337 E N -0.069 120.135 120.200 0.007 0.000 2.562 337 E HA 0.100 4.449 4.350 -0.003 0.000 0.214 337 E C -0.376 176.016 176.600 -0.347 0.000 0.979 337 E CA 0.138 56.447 56.400 -0.151 0.000 1.002 337 E CB 0.605 30.181 29.700 -0.206 0.000 1.048 337 E HN 0.338 nan 8.360 nan 0.000 0.488 338 H N 0.143 119.192 119.070 -0.035 0.000 2.466 338 H HA 0.504 5.059 4.556 -0.003 0.000 0.338 338 H C -0.383 174.939 175.328 -0.010 0.000 1.091 338 H CA -0.317 55.697 56.048 -0.056 0.000 1.207 338 H CB 1.586 31.321 29.762 -0.046 0.000 1.466 338 H HN -0.150 nan 8.280 nan 0.000 0.493 339 L N 2.051 123.326 121.223 0.087 0.000 2.342 339 L HA 0.312 4.651 4.340 -0.003 0.000 0.271 339 L C 1.098 178.115 176.870 0.244 0.000 1.008 339 L CA -0.535 54.395 54.840 0.149 0.000 0.818 339 L CB 2.215 44.363 42.059 0.148 0.000 1.296 339 L HN 0.726 nan 8.230 nan 0.000 0.427 340 E N 0.705 121.071 120.200 0.277 0.000 2.107 340 E HA -0.120 4.229 4.350 -0.003 0.000 0.191 340 E C 0.169 177.017 176.600 0.414 0.000 0.982 340 E CA 0.815 57.461 56.400 0.409 0.000 0.809 340 E CB 0.401 30.376 29.700 0.458 0.000 0.756 340 E HN 0.490 nan 8.360 nan 0.000 0.459 341 E N 0.506 120.845 120.200 0.233 0.000 2.114 341 E HA 0.261 4.610 4.350 -0.003 0.000 0.266 341 E C -1.029 175.582 176.600 0.018 0.000 0.896 341 E CA -0.504 55.861 56.400 -0.058 0.000 0.750 341 E CB 0.518 30.236 29.700 0.029 0.000 1.121 341 E HN -0.053 nan 8.360 nan 0.000 0.413 342 F N 0.637 120.422 119.950 -0.274 0.000 2.691 342 F HA 0.718 5.243 4.527 -0.002 0.000 0.334 342 F C -1.032 174.678 175.800 -0.150 0.000 1.107 342 F CA -1.042 56.874 58.000 -0.139 0.000 0.991 342 F CB 1.449 40.415 39.000 -0.056 0.000 1.400 342 F HN 0.023 nan 8.300 nan 0.000 0.503 343 T N 2.731 117.314 114.554 0.049 0.000 2.840 343 T HA 0.451 4.800 4.350 -0.003 0.000 0.287 343 T C -0.866 173.910 174.700 0.126 0.000 0.991 343 T CA -0.395 61.687 62.100 -0.029 0.000 0.964 343 T CB 1.136 70.028 68.868 0.040 0.000 0.954 343 T HN 0.799 nan 8.240 nan 0.000 0.438 344 M N 4.194 123.807 119.600 0.021 0.000 2.336 344 M HA 0.621 5.099 4.480 -0.003 0.000 0.342 344 M C -1.330 175.032 176.300 0.104 0.000 1.128 344 M CA -1.214 54.171 55.300 0.141 0.000 1.016 344 M CB 1.243 33.915 32.600 0.119 0.000 1.665 344 M HN 0.587 nan 8.290 nan 0.000 0.445 345 L N 5.300 126.618 121.223 0.158 0.000 2.289 345 L HA 0.492 4.830 4.340 -0.003 0.000 0.285 345 L C -1.338 175.570 176.870 0.064 0.000 1.049 345 L CA 0.260 55.165 54.840 0.108 0.000 0.804 345 L CB 1.155 43.279 42.059 0.109 0.000 1.195 345 L HN 0.845 nan 8.230 nan 0.000 0.428 346 N N 4.305 122.991 118.700 -0.023 0.000 2.461 346 N HA 0.526 5.265 4.740 -0.003 0.000 0.284 346 N C -1.390 174.030 175.510 -0.149 0.000 1.049 346 N CA -0.728 52.245 53.050 -0.129 0.000 0.889 346 N CB 0.932 39.340 38.487 -0.131 0.000 1.365 346 N HN 0.561 nan 8.380 nan 0.000 0.499 347 F N 2.147 121.904 119.950 -0.322 0.000 2.483 347 F HA 0.875 5.401 4.527 -0.003 0.000 0.329 347 F C -0.269 175.470 175.800 -0.101 0.000 1.064 347 F CA -1.051 56.724 58.000 -0.374 0.000 0.986 347 F CB 0.695 39.061 39.000 -1.057 0.000 1.218 347 F HN 0.435 nan 8.300 nan 0.000 0.484 348 C N 1.074 120.534 119.300 0.266 0.000 3.285 348 C HA 0.765 5.224 4.460 -0.003 0.000 0.325 348 C C -1.338 173.914 174.990 0.437 0.000 1.304 348 C CA -0.704 58.472 59.018 0.263 0.000 1.319 348 C CB 1.236 28.988 27.740 0.019 0.000 1.640 348 C HN 1.251 nan 8.230 nan 0.000 0.477 349 Q N 1.566 121.586 119.800 0.366 0.000 2.372 349 Q HA 0.772 5.111 4.340 -0.003 0.000 0.273 349 Q C -1.559 174.587 176.000 0.245 0.000 1.078 349 Q CA -0.556 55.402 55.803 0.258 0.000 0.806 349 Q CB 2.197 31.076 28.738 0.235 0.000 1.332 349 Q HN 0.957 nan 8.270 nan 0.000 0.435 350 M N 3.353 123.058 119.600 0.175 0.000 2.393 350 M HA 0.672 5.151 4.480 -0.003 0.000 0.299 350 M C -0.373 176.006 176.300 0.131 0.000 1.103 350 M CA 0.457 55.875 55.300 0.196 0.000 0.910 350 M CB 1.854 34.559 32.600 0.174 0.000 1.659 350 M HN 0.914 nan 8.290 nan 0.000 0.445 351 G N 2.061 110.940 108.800 0.132 0.000 2.545 351 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.211 351 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.211 351 G C -1.056 173.888 174.900 0.072 0.000 1.167 351 G CA -0.284 44.870 45.100 0.089 0.000 1.151 351 G HN 0.800 nan 8.290 nan 0.000 0.581 352 S N 0.964 116.694 115.700 0.050 0.000 2.585 352 S HA 0.478 4.946 4.470 -0.003 0.000 0.273 352 S C 1.384 176.008 174.600 0.040 0.000 1.339 352 S CA 1.469 59.692 58.200 0.039 0.000 1.028 352 S CB 0.912 64.127 63.200 0.026 0.000 0.906 352 S HN 2.618 nan 8.310 nan 0.000 0.528 353 G N 0.435 109.257 108.800 0.037 0.000 2.153 353 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.252 353 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.252 353 G C 0.179 175.114 174.900 0.058 0.000 0.994 353 G CA 0.001 45.125 45.100 0.041 0.000 0.698 353 G HN 0.780 nan 8.290 nan 0.000 0.521 354 C N 2.655 121.989 119.300 0.056 0.000 2.861 354 C HA 0.598 5.057 4.460 -0.003 0.000 0.542 354 C C 1.354 176.355 174.990 0.018 0.000 1.074 354 C CA 0.065 59.118 59.018 0.059 0.000 1.232 354 C CB -1.981 25.802 27.740 0.073 0.000 1.433 354 C HN 0.767 nan 8.230 nan 0.000 0.606 355 T N -2.065 112.508 114.554 0.032 0.000 2.950 355 T HA 0.368 4.716 4.350 -0.003 0.000 0.288 355 T C 1.069 175.783 174.700 0.022 0.000 1.035 355 T CA -0.725 61.385 62.100 0.016 0.000 1.028 355 T CB 1.407 70.289 68.868 0.025 0.000 1.109 355 T HN 0.473 nan 8.240 nan 0.000 0.514 356 R N 0.232 120.736 120.500 0.007 0.000 2.081 356 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 356 R C 2.235 178.565 176.300 0.049 0.000 1.131 356 R CA 1.797 57.906 56.100 0.016 0.000 0.960 356 R CB -0.311 29.990 30.300 0.001 0.000 0.856 356 R HN 0.942 nan 8.270 nan 0.000 0.436 357 E N 0.193 120.422 120.200 0.047 0.000 2.049 357 E HA -0.239 4.109 4.350 -0.003 0.000 0.198 357 E C 1.450 178.100 176.600 0.084 0.000 1.007 357 E CA 1.684 58.120 56.400 0.061 0.000 0.809 357 E CB -0.017 29.712 29.700 0.047 0.000 0.749 357 E HN 0.347 nan 8.360 nan 0.000 0.450 358 N N 0.664 119.415 118.700 0.086 0.000 2.142 358 N HA -0.158 4.581 4.740 -0.003 0.000 0.186 358 N C 1.867 177.473 175.510 0.161 0.000 1.023 358 N CA 0.754 53.871 53.050 0.112 0.000 0.852 358 N CB -0.521 38.030 38.487 0.106 0.000 0.998 358 N HN 0.178 nan 8.380 nan 0.000 0.424 359 L N 1.890 123.211 121.223 0.163 0.000 1.989 359 L HA -0.150 4.189 4.340 -0.003 0.000 0.211 359 L C 1.883 178.886 176.870 0.221 0.000 1.071 359 L CA 1.806 56.776 54.840 0.218 0.000 0.749 359 L CB -0.690 41.456 42.059 0.144 0.000 0.890 359 L HN 0.169 nan 8.230 nan 0.000 0.431 360 E N -1.169 119.130 120.200 0.165 0.000 2.110 360 E HA -0.235 4.113 4.350 -0.003 0.000 0.193 360 E C 2.267 178.979 176.600 0.187 0.000 0.988 360 E CA 1.310 57.816 56.400 0.176 0.000 0.804 360 E CB -0.218 29.569 29.700 0.145 0.000 0.745 360 E HN 0.603 nan 8.360 nan 0.000 0.458 361 S N 0.609 116.403 115.700 0.158 0.000 2.368 361 S HA -0.155 4.313 4.470 -0.003 0.000 0.225 361 S C 1.992 176.677 174.600 0.141 0.000 1.030 361 S CA 0.941 59.225 58.200 0.139 0.000 0.999 361 S CB -0.191 63.074 63.200 0.108 0.000 0.844 361 S HN 0.181 nan 8.310 nan 0.000 0.459 362 I N 0.920 121.586 120.570 0.159 0.000 2.202 362 I HA -0.139 4.029 4.170 -0.003 0.000 0.242 362 I C 2.258 178.446 176.117 0.118 0.000 1.091 362 I CA 1.221 62.594 61.300 0.122 0.000 1.368 362 I CB -0.418 37.654 38.000 0.119 0.000 1.058 362 I HN 0.304 nan 8.210 nan 0.000 0.410 363 I N 0.465 121.169 120.570 0.223 0.000 2.151 363 I HA -0.326 3.843 4.170 -0.003 0.000 0.243 363 I C 2.572 178.660 176.117 -0.047 0.000 1.080 363 I CA 1.787 63.217 61.300 0.217 0.000 1.339 363 I CB -0.600 37.565 38.000 0.274 0.000 1.039 363 I HN 0.254 nan 8.210 nan 0.000 0.409 364 T N -0.065 114.514 114.554 0.041 0.000 2.674 364 T HA -0.182 4.167 4.350 -0.003 0.000 0.265 364 T C 1.527 176.278 174.700 0.085 0.000 1.039 364 T CA 1.675 63.857 62.100 0.137 0.000 1.150 364 T CB -0.362 68.706 68.868 0.333 0.000 0.864 364 T HN 0.303 nan 8.240 nan 0.000 0.427 365 D N 0.612 121.076 120.400 0.107 0.000 2.123 365 D HA -0.066 4.573 4.640 -0.003 0.000 0.196 365 D C 1.683 178.016 176.300 0.056 0.000 0.992 365 D CA 0.698 54.779 54.000 0.135 0.000 0.833 365 D CB -0.507 40.405 40.800 0.187 0.000 0.954 365 D HN 0.290 nan 8.370 nan 0.000 0.455 366 F N 1.319 121.063 119.950 -0.344 0.000 2.069 366 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 366 F C 2.062 177.483 175.800 -0.632 0.000 1.113 366 F CA 1.278 58.698 58.000 -0.967 0.000 1.214 366 F CB -0.576 37.847 39.000 -0.963 0.000 0.978 366 F HN -0.098 nan 8.300 nan 0.000 0.474 367 L N 0.033 120.848 121.223 -0.681 0.000 2.156 367 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 367 L C 2.152 178.841 176.870 -0.303 0.000 1.095 367 L CA 0.867 55.312 54.840 -0.659 0.000 0.770 367 L CB -0.830 40.838 42.059 -0.652 0.000 0.914 367 L HN 0.168 nan 8.230 nan 0.000 0.439 368 N N -0.496 118.135 118.700 -0.115 0.000 2.188 368 N HA -0.206 4.532 4.740 -0.003 0.000 0.184 368 N C 1.797 177.265 175.510 -0.069 0.000 1.018 368 N CA 1.172 54.213 53.050 -0.014 0.000 0.858 368 N CB -0.334 38.198 38.487 0.075 0.000 0.989 368 N HN 0.406 nan 8.380 nan 0.000 0.426 369 H N 0.941 119.890 119.070 -0.201 0.000 2.319 369 H HA 0.076 4.630 4.556 -0.002 0.000 0.299 369 H C 1.850 177.017 175.328 -0.268 0.000 1.092 369 H CA 1.438 57.372 56.048 -0.189 0.000 1.302 369 H CB -0.280 29.372 29.762 -0.183 0.000 1.373 369 H HN 0.089 nan 8.280 nan 0.000 0.497 370 L N -0.575 120.378 121.223 -0.449 0.000 2.465 370 L HA 0.073 4.411 4.340 -0.003 0.000 0.224 370 L C 1.392 178.036 176.870 -0.376 0.000 1.145 370 L CA 0.586 55.131 54.840 -0.491 0.000 0.834 370 L CB -0.311 41.376 42.059 -0.620 0.000 0.944 370 L HN 0.694 nan 8.230 nan 0.000 0.451 371 G N 1.447 110.075 108.800 -0.287 0.000 2.256 371 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.272 371 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.272 371 G C -0.119 174.673 174.900 -0.180 0.000 1.076 371 G CA -0.099 44.879 45.100 -0.202 0.000 0.882 371 G HN 0.319 nan 8.290 nan 0.000 0.497 372 I N 0.437 120.911 120.570 -0.161 0.000 2.389 372 I HA 0.274 4.443 4.170 -0.003 0.000 0.288 372 I C 0.089 176.278 176.117 0.122 0.000 0.999 372 I CA -0.915 60.327 61.300 -0.097 0.000 1.129 372 I CB 1.513 39.392 38.000 -0.202 0.000 1.288 372 I HN 0.103 nan 8.210 nan 0.000 0.444 373 D N 6.579 127.094 120.400 0.191 0.000 2.414 373 D HA 0.400 5.039 4.640 -0.003 0.000 0.242 373 D C -0.927 175.615 176.300 0.402 0.000 1.129 373 D CA 0.658 54.799 54.000 0.235 0.000 0.885 373 D CB 0.581 41.454 40.800 0.122 0.000 1.198 373 D HN 0.274 nan 8.370 nan 0.000 0.437 374 F N -0.421 119.564 119.950 0.058 0.000 2.713 374 F HA 0.552 5.078 4.527 -0.002 0.000 0.311 374 F C -1.650 174.160 175.800 0.017 0.000 1.141 374 F CA -1.247 56.790 58.000 0.062 0.000 0.939 374 F CB 0.832 39.890 39.000 0.096 0.000 1.325 374 F HN 0.321 nan 8.300 nan 0.000 0.453 375 K N 1.740 122.172 120.400 0.052 0.000 2.477 375 K HA 0.802 5.121 4.320 -0.003 0.000 0.255 375 K C -1.965 174.748 176.600 0.187 0.000 0.952 375 K CA -0.863 55.403 56.287 -0.035 0.000 0.826 375 K CB 2.878 35.323 32.500 -0.092 0.000 1.331 375 K HN 0.801 nan 8.250 nan 0.000 0.437 376 I N 2.759 123.430 120.570 0.168 0.000 2.328 376 I HA 0.243 4.411 4.170 -0.003 0.000 0.287 376 I C -0.846 175.316 176.117 0.075 0.000 1.012 376 I CA -1.121 60.279 61.300 0.168 0.000 1.195 376 I CB 1.716 39.844 38.000 0.212 0.000 1.350 376 I HN 0.347 nan 8.210 nan 0.000 0.464 377 V N 4.837 124.782 119.914 0.050 0.000 2.581 377 V HA 0.504 4.623 4.120 -0.003 0.000 0.303 377 V C 0.795 176.898 176.094 0.016 0.000 1.041 377 V CA -0.836 61.479 62.300 0.024 0.000 0.907 377 V CB 1.643 33.475 31.823 0.014 0.000 0.994 377 V HN 0.847 nan 8.190 nan 0.000 0.442 378 G N 1.836 110.642 108.800 0.011 0.000 2.334 378 G HA2 0.373 4.332 3.960 -0.003 0.000 0.261 378 G HA3 0.373 4.332 3.960 -0.003 0.000 0.261 378 G C -0.639 174.262 174.900 0.003 0.000 1.257 378 G CA 0.276 45.379 45.100 0.005 0.000 0.935 378 G HN 0.755 nan 8.290 nan 0.000 0.480 379 D N -0.219 120.182 120.400 0.001 0.000 2.808 379 D HA 0.724 5.362 4.640 -0.003 0.000 0.249 379 D C 0.131 176.438 176.300 0.012 0.000 1.151 379 D CA -0.052 53.952 54.000 0.005 0.000 1.089 379 D CB 1.811 42.613 40.800 0.004 0.000 1.295 379 D HN 0.606 nan 8.370 nan 0.000 0.631 380 S N -1.386 114.327 115.700 0.021 0.000 2.570 380 S HA 0.713 5.181 4.470 -0.003 0.000 0.270 380 S C -0.680 173.951 174.600 0.051 0.000 1.149 380 S CA -0.815 57.408 58.200 0.038 0.000 0.837 380 S CB 0.568 63.789 63.200 0.036 0.000 1.124 380 S HN 0.936 nan 8.310 nan 0.000 0.465 381 C N 0.741 120.089 119.300 0.080 0.000 3.259 381 C HA 0.695 5.153 4.460 -0.003 0.000 0.328 381 C C 1.402 176.443 174.990 0.085 0.000 1.425 381 C CA -0.869 58.202 59.018 0.088 0.000 1.465 381 C CB 0.421 28.232 27.740 0.120 0.000 1.890 381 C HN 0.850 nan 8.230 nan 0.000 0.450 382 M N 0.941 120.580 119.600 0.065 0.000 2.156 382 M HA -0.016 4.462 4.480 -0.003 0.000 0.264 382 M C 2.004 178.319 176.300 0.024 0.000 1.067 382 M CA 1.477 56.802 55.300 0.041 0.000 1.131 382 M CB -1.232 31.385 32.600 0.029 0.000 1.368 382 M HN 0.769 nan 8.290 nan 0.000 0.416 383 V N -0.926 118.989 119.914 0.002 0.000 2.307 383 V HA -0.261 3.858 4.120 -0.003 0.000 0.245 383 V C 2.038 178.018 176.094 -0.190 0.000 1.045 383 V CA 1.792 64.003 62.300 -0.148 0.000 1.024 383 V CB -0.757 30.891 31.823 -0.291 0.000 0.651 383 V HN 0.273 nan 8.190 nan 0.000 0.449 384 Y N -0.483 119.872 120.300 0.092 0.000 2.422 384 Y HA 0.536 5.085 4.550 -0.002 0.000 0.291 384 Y C 1.410 177.359 175.900 0.082 0.000 1.144 384 Y CA 0.738 58.906 58.100 0.112 0.000 1.208 384 Y CB 0.180 38.703 38.460 0.106 0.000 1.195 384 Y HN 0.309 nan 8.280 nan 0.000 0.535 385 G N -1.735 107.193 108.800 0.214 0.000 2.635 385 G HA2 0.341 4.299 3.960 -0.003 0.000 0.194 385 G HA3 0.341 4.299 3.960 -0.003 0.000 0.194 385 G C -1.602 173.345 174.900 0.078 0.000 1.198 385 G CA -0.344 44.831 45.100 0.124 0.000 0.972 385 G HN -0.122 nan 8.290 nan 0.000 0.520 386 D N 0.734 121.164 120.400 0.049 0.000 3.357 386 D HA -0.060 4.578 4.640 -0.003 0.000 0.238 386 D C 0.585 176.894 176.300 0.015 0.000 1.126 386 D CA 1.507 55.524 54.000 0.027 0.000 0.984 386 D CB -1.379 39.429 40.800 0.013 0.000 0.925 386 D HN 0.842 nan 8.370 nan 0.000 0.414 387 T N -2.222 112.335 114.554 0.005 0.000 2.905 387 T HA 0.815 5.164 4.350 -0.003 0.000 0.283 387 T C 0.240 174.920 174.700 -0.032 0.000 1.031 387 T CA -1.167 60.916 62.100 -0.028 0.000 1.002 387 T CB 1.694 70.543 68.868 -0.032 0.000 1.200 387 T HN 0.180 nan 8.240 nan 0.000 0.560 388 L N 1.283 122.476 121.223 -0.050 0.000 2.313 388 L HA 0.542 4.880 4.340 -0.003 0.000 0.283 388 L C -0.866 175.977 176.870 -0.045 0.000 1.013 388 L CA -1.009 53.814 54.840 -0.029 0.000 0.816 388 L CB 1.578 43.629 42.059 -0.015 0.000 1.236 388 L HN 0.645 nan 8.230 nan 0.000 0.419 389 D N 2.191 122.577 120.400 -0.024 0.000 2.193 389 D HA 0.348 4.986 4.640 -0.003 0.000 0.244 389 D C -0.519 175.778 176.300 -0.004 0.000 1.064 389 D CA -0.198 53.778 54.000 -0.040 0.000 0.845 389 D CB 2.737 43.522 40.800 -0.025 0.000 1.148 389 D HN 0.024 nan 8.370 nan 0.000 0.464 390 V N 4.063 123.954 119.914 -0.038 0.000 2.348 390 V HA 0.286 4.404 4.120 -0.003 0.000 0.270 390 V C 0.111 176.247 176.094 0.070 0.000 1.037 390 V CA -0.505 61.826 62.300 0.052 0.000 0.872 390 V CB 0.607 32.421 31.823 -0.015 0.000 1.002 390 V HN 0.396 nan 8.190 nan 0.000 0.464 391 M N 3.788 123.467 119.600 0.131 0.000 2.336 391 M HA 0.421 4.899 4.480 -0.003 0.000 0.342 391 M C -0.520 175.876 176.300 0.160 0.000 1.128 391 M CA -0.707 54.654 55.300 0.101 0.000 1.016 391 M CB 1.042 33.671 32.600 0.049 0.000 1.665 391 M HN 0.732 nan 8.290 nan 0.000 0.445 392 H N 1.429 120.532 119.070 0.055 0.000 2.691 392 H HA 0.512 5.067 4.556 -0.003 0.000 0.281 392 H C 0.935 176.271 175.328 0.013 0.000 1.121 392 H CA 1.088 57.163 56.048 0.044 0.000 1.254 392 H CB 0.339 30.123 29.762 0.038 0.000 1.390 392 H HN 0.933 nan 8.280 nan 0.000 0.491 393 G N 4.677 113.326 108.800 -0.251 0.000 2.634 393 G HA2 -0.460 3.498 3.960 -0.003 0.000 0.318 393 G HA3 -0.460 3.498 3.960 -0.003 0.000 0.318 393 G C 0.839 175.717 174.900 -0.038 0.000 1.207 393 G CA 0.926 45.943 45.100 -0.139 0.000 0.987 393 G HN 0.744 nan 8.290 nan 0.000 0.547 394 D N 0.249 120.647 120.400 -0.004 0.000 2.340 394 D HA 0.435 5.073 4.640 -0.003 0.000 0.217 394 D C 0.809 177.123 176.300 0.023 0.000 1.081 394 D CA -0.024 53.982 54.000 0.009 0.000 0.842 394 D CB 0.280 41.085 40.800 0.008 0.000 0.934 394 D HN 0.540 nan 8.370 nan 0.000 0.511 395 L N 1.222 122.473 121.223 0.046 0.000 2.276 395 L HA 0.307 4.646 4.340 -0.003 0.000 0.286 395 L C -0.152 176.736 176.870 0.031 0.000 1.061 395 L CA -0.610 54.252 54.840 0.038 0.000 0.807 395 L CB 1.273 43.370 42.059 0.064 0.000 1.177 395 L HN -0.034 nan 8.230 nan 0.000 0.429 396 E N 4.553 124.742 120.200 -0.018 0.000 2.180 396 E HA 0.119 4.468 4.350 -0.003 0.000 0.283 396 E C 0.239 176.802 176.600 -0.062 0.000 1.061 396 E CA -0.138 56.238 56.400 -0.039 0.000 0.861 396 E CB 0.694 30.359 29.700 -0.058 0.000 1.056 396 E HN 0.851 nan 8.360 nan 0.000 0.407 397 L N 2.993 124.189 121.223 -0.045 0.000 2.202 397 L HA 0.111 4.449 4.340 -0.003 0.000 0.205 397 L C 1.112 177.814 176.870 -0.278 0.000 1.083 397 L CA 0.284 55.098 54.840 -0.043 0.000 0.790 397 L CB 0.227 42.348 42.059 0.104 0.000 0.942 397 L HN 0.349 nan 8.230 nan 0.000 0.452 398 S N -1.601 113.839 115.700 -0.433 0.000 2.537 398 S HA 0.471 4.940 4.470 -0.003 0.000 0.271 398 S C -1.008 173.360 174.600 -0.388 0.000 1.148 398 S CA -0.544 57.234 58.200 -0.703 0.000 0.868 398 S CB 1.938 64.148 63.200 -1.650 0.000 1.115 398 S HN -0.049 nan 8.310 nan 0.000 0.461 399 S N 1.905 117.411 115.700 -0.324 0.000 2.451 399 S HA 0.864 5.332 4.470 -0.003 0.000 0.301 399 S C -0.454 173.976 174.600 -0.283 0.000 1.116 399 S CA -0.384 57.678 58.200 -0.231 0.000 1.093 399 S CB 1.325 64.433 63.200 -0.152 0.000 1.017 399 S HN 1.041 nan 8.310 nan 0.000 0.482 400 A N 2.810 125.494 122.820 -0.228 0.000 2.435 400 A HA 0.881 5.199 4.320 -0.003 0.000 0.304 400 A C -1.231 176.234 177.584 -0.198 0.000 1.064 400 A CA -0.656 51.247 52.037 -0.222 0.000 0.727 400 A CB 1.301 20.212 19.000 -0.148 0.000 1.284 400 A HN 0.618 nan 8.150 nan 0.000 0.415 401 V N 1.240 121.022 119.914 -0.221 0.000 2.760 401 V HA 0.446 4.564 4.120 -0.003 0.000 0.309 401 V C -0.603 175.249 176.094 -0.404 0.000 1.077 401 V CA -0.651 61.487 62.300 -0.270 0.000 0.910 401 V CB 1.878 33.536 31.823 -0.274 0.000 1.008 401 V HN 0.685 nan 8.190 nan 0.000 0.424 402 V N 3.796 123.479 119.914 -0.386 0.000 2.348 402 V HA 0.608 4.726 4.120 -0.003 0.000 0.270 402 V C 1.003 176.689 176.094 -0.681 0.000 1.037 402 V CA 0.060 62.089 62.300 -0.451 0.000 0.872 402 V CB 0.987 32.675 31.823 -0.224 0.000 1.002 402 V HN 1.010 nan 8.190 nan 0.000 0.464 403 G N 6.403 114.448 108.800 -1.259 0.000 2.563 403 G HA2 0.536 4.494 3.960 -0.003 0.000 0.283 403 G HA3 0.536 4.494 3.960 -0.003 0.000 0.283 403 G C -2.391 172.204 174.900 -0.509 0.000 1.309 403 G CA -0.979 43.383 45.100 -1.230 0.000 1.022 403 G HN 0.579 nan 8.290 nan 0.000 0.501 404 P HA 0.378 nan 4.420 nan 0.000 0.276 404 P C -0.306 177.013 177.300 0.033 0.000 1.252 404 P CA -0.145 62.934 63.100 -0.035 0.000 0.802 404 P CB 1.316 33.087 31.700 0.117 0.000 1.035 405 I N -3.662 117.058 120.570 0.249 0.000 3.042 405 I HA 0.505 4.673 4.170 -0.003 0.000 0.310 405 I C -2.034 174.222 176.117 0.231 0.000 1.117 405 I CA -3.032 58.404 61.300 0.226 0.000 1.003 405 I CB 2.305 40.497 38.000 0.320 0.000 1.228 405 I HN 0.038 nan 8.210 nan 0.000 0.443 406 P HA -0.075 nan 4.420 nan 0.000 0.229 406 P C 1.619 179.000 177.300 0.135 0.000 1.160 406 P CA 0.635 63.810 63.100 0.126 0.000 0.777 406 P CB 0.258 32.007 31.700 0.082 0.000 0.814 407 L N 0.775 122.104 121.223 0.178 0.000 2.187 407 L HA -0.145 4.193 4.340 -0.003 0.000 0.213 407 L C 1.533 178.512 176.870 0.182 0.000 1.100 407 L CA 1.941 56.889 54.840 0.180 0.000 0.765 407 L CB -1.283 40.900 42.059 0.206 0.000 0.904 407 L HN -0.195 nan 8.230 nan 0.000 0.437 408 D N -0.259 120.283 120.400 0.237 0.000 2.149 408 D HA -0.268 4.371 4.640 -0.003 0.000 0.194 408 D C 2.246 178.582 176.300 0.060 0.000 1.001 408 D CA 1.400 55.503 54.000 0.171 0.000 0.849 408 D CB -0.197 40.806 40.800 0.337 0.000 0.939 408 D HN 0.375 nan 8.370 nan 0.000 0.449 409 R N 0.285 120.822 120.500 0.061 0.000 2.103 409 R HA -0.191 4.148 4.340 -0.003 0.000 0.242 409 R C 1.982 178.232 176.300 -0.083 0.000 1.142 409 R CA 1.421 57.523 56.100 0.004 0.000 0.960 409 R CB -0.067 30.238 30.300 0.008 0.000 0.858 409 R HN 0.013 nan 8.270 nan 0.000 0.439 410 E N -0.777 119.341 120.200 -0.138 0.000 2.333 410 E HA -0.185 4.163 4.350 -0.003 0.000 0.198 410 E C 0.431 176.651 176.600 -0.633 0.000 1.007 410 E CA 1.165 57.340 56.400 -0.375 0.000 0.845 410 E CB -0.072 29.352 29.700 -0.460 0.000 0.766 410 E HN 0.402 nan 8.360 nan 0.000 0.507 411 W N -0.628 120.448 121.300 -0.374 0.000 3.123 411 W HA 0.427 5.085 4.660 -0.002 0.000 0.383 411 W C 1.036 177.409 176.519 -0.244 0.000 1.102 411 W CA 0.151 57.240 57.345 -0.427 0.000 1.865 411 W CB 0.440 29.359 29.460 -0.902 0.000 1.111 411 W HN 0.145 nan 8.180 nan 0.000 0.621 412 G N 1.661 110.435 108.800 -0.043 0.000 2.249 412 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.273 412 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.273 412 G C -0.190 174.736 174.900 0.044 0.000 1.036 412 G CA -0.162 44.934 45.100 -0.007 0.000 0.824 412 G HN 0.126 nan 8.290 nan 0.000 0.504 413 I N 0.306 120.917 120.570 0.068 0.000 2.354 413 I HA 0.408 4.576 4.170 -0.003 0.000 0.292 413 I C -0.098 176.099 176.117 0.134 0.000 0.989 413 I CA -0.579 60.795 61.300 0.122 0.000 1.188 413 I CB 1.746 39.856 38.000 0.183 0.000 1.342 413 I HN 0.055 nan 8.210 nan 0.000 0.457 414 D N 5.448 125.925 120.400 0.128 0.000 2.819 414 D HA 0.254 4.893 4.640 -0.003 0.000 0.326 414 D C -0.196 176.181 176.300 0.129 0.000 1.408 414 D CA 0.041 54.112 54.000 0.118 0.000 0.811 414 D CB 0.538 41.384 40.800 0.077 0.000 1.148 414 D HN 0.413 nan 8.370 nan 0.000 0.457 415 K N 0.368 120.875 120.400 0.179 0.000 2.435 415 K HA 0.533 4.852 4.320 -0.003 0.000 0.251 415 K C -2.697 174.044 176.600 0.235 0.000 0.954 415 K CA -2.053 54.338 56.287 0.173 0.000 0.820 415 K CB 2.249 34.842 32.500 0.155 0.000 1.292 415 K HN -0.129 nan 8.250 nan 0.000 0.436 416 P HA -0.003 nan 4.420 nan 0.000 0.267 416 P C -1.095 176.352 177.300 0.244 0.000 1.200 416 P CA 0.013 63.188 63.100 0.124 0.000 0.772 416 P CB 0.306 32.043 31.700 0.063 0.000 0.855 417 W N 3.393 124.726 121.300 0.056 0.000 3.137 417 W HA 0.665 5.323 4.660 -0.003 0.000 0.324 417 W C -1.980 174.558 176.519 0.031 0.000 1.253 417 W CA -1.190 56.183 57.345 0.046 0.000 1.183 417 W CB 0.468 29.953 29.460 0.040 0.000 1.424 417 W HN 0.279 nan 8.180 nan 0.000 0.566 418 I N 0.638 121.395 120.570 0.311 0.000 2.828 418 I HA 1.064 5.232 4.170 -0.003 0.000 0.302 418 I C -0.219 176.111 176.117 0.355 0.000 1.101 418 I CA -1.105 60.285 61.300 0.149 0.000 1.031 418 I CB 2.317 40.378 38.000 0.101 0.000 1.231 418 I HN 0.741 nan 8.210 nan 0.000 0.427 419 G N 2.117 111.012 108.800 0.157 0.000 2.547 419 G HA2 0.781 4.739 3.960 -0.003 0.000 0.291 419 G HA3 0.781 4.739 3.960 -0.003 0.000 0.291 419 G C -2.200 172.475 174.900 -0.374 0.000 1.471 419 G CA -0.316 44.717 45.100 -0.111 0.000 0.798 419 G HN 1.170 nan 8.290 nan 0.000 0.504 420 A N -0.947 121.400 122.820 -0.789 0.000 2.547 420 A HA 0.921 5.240 4.320 -0.003 0.000 0.297 420 A C -0.178 177.118 177.584 -0.480 0.000 1.056 420 A CA 0.041 51.714 52.037 -0.606 0.000 0.688 420 A CB 1.806 20.530 19.000 -0.459 0.000 1.282 420 A HN 2.095 nan 8.150 nan 0.000 0.400 421 G N 0.317 108.937 108.800 -0.300 0.000 2.416 421 G HA2 0.647 4.606 3.960 -0.003 0.000 0.324 421 G HA3 0.647 4.606 3.960 -0.003 0.000 0.324 421 G C -1.309 173.516 174.900 -0.125 0.000 1.194 421 G CA -0.354 44.675 45.100 -0.118 0.000 0.922 421 G HN 0.388 nan 8.290 nan 0.000 0.467 422 F N 0.769 120.731 119.950 0.019 0.000 2.520 422 F HA 0.579 5.104 4.527 -0.003 0.000 0.322 422 F C 0.823 176.689 175.800 0.110 0.000 1.103 422 F CA -0.713 57.337 58.000 0.083 0.000 0.926 422 F CB 2.625 41.734 39.000 0.182 0.000 1.154 422 F HN 0.595 nan 8.300 nan 0.000 0.453 423 G N 3.154 112.098 108.800 0.240 0.000 2.349 423 G HA2 0.382 4.341 3.960 -0.003 0.000 0.281 423 G HA3 0.382 4.341 3.960 -0.003 0.000 0.281 423 G C 0.524 175.555 174.900 0.217 0.000 1.182 423 G CA -0.303 44.931 45.100 0.224 0.000 0.899 423 G HN 0.641 nan 8.290 nan 0.000 0.455 424 L N 2.211 123.564 121.223 0.216 0.000 2.083 424 L HA -0.038 4.301 4.340 -0.003 0.000 0.209 424 L C 2.686 179.634 176.870 0.130 0.000 1.083 424 L CA 1.589 56.527 54.840 0.164 0.000 0.752 424 L CB -0.330 41.817 42.059 0.148 0.000 0.899 424 L HN 0.569 nan 8.230 nan 0.000 0.433 425 E N -0.820 119.462 120.200 0.137 0.000 2.077 425 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 425 E C 2.305 178.957 176.600 0.086 0.000 0.989 425 E CA 0.886 57.358 56.400 0.119 0.000 0.800 425 E CB -0.159 29.608 29.700 0.112 0.000 0.746 425 E HN 0.312 nan 8.360 nan 0.000 0.452 426 R N 0.366 120.895 120.500 0.049 0.000 2.083 426 R HA -0.127 4.212 4.340 -0.003 0.000 0.237 426 R C 2.482 178.780 176.300 -0.003 0.000 1.137 426 R CA 1.272 57.377 56.100 0.008 0.000 0.951 426 R CB -0.778 29.511 30.300 -0.018 0.000 0.851 426 R HN 0.219 nan 8.270 nan 0.000 0.434 427 L N 0.850 122.089 121.223 0.025 0.000 2.013 427 L HA -0.230 4.109 4.340 -0.003 0.000 0.212 427 L C 2.587 179.399 176.870 -0.096 0.000 1.073 427 L CA 1.381 56.194 54.840 -0.046 0.000 0.753 427 L CB -0.560 41.481 42.059 -0.030 0.000 0.890 427 L HN 0.198 nan 8.230 nan 0.000 0.432 428 L N -0.305 120.917 121.223 -0.002 0.000 2.083 428 L HA -0.239 4.100 4.340 -0.003 0.000 0.209 428 L C 2.756 179.620 176.870 -0.010 0.000 1.083 428 L CA 1.300 56.175 54.840 0.059 0.000 0.752 428 L CB -0.516 41.677 42.059 0.223 0.000 0.899 428 L HN 0.299 nan 8.230 nan 0.000 0.433 429 K N 0.206 120.642 120.400 0.059 0.000 2.032 429 K HA -0.188 4.130 4.320 -0.003 0.000 0.209 429 K C 1.990 178.504 176.600 -0.145 0.000 1.048 429 K CA 1.777 58.103 56.287 0.066 0.000 0.927 429 K CB -0.037 32.519 32.500 0.092 0.000 0.712 429 K HN 0.084 nan 8.250 nan 0.000 0.441 430 V N 1.635 121.414 119.914 -0.224 0.000 2.237 430 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 430 V C 2.499 178.358 176.094 -0.392 0.000 1.046 430 V CA 2.239 64.306 62.300 -0.390 0.000 1.007 430 V CB -0.581 30.867 31.823 -0.625 0.000 0.638 430 V HN 0.449 nan 8.190 nan 0.000 0.445 431 K N -0.672 119.474 120.400 -0.422 0.000 2.074 431 K HA -0.236 4.083 4.320 -0.003 0.000 0.209 431 K C 1.980 178.143 176.600 -0.727 0.000 1.048 431 K CA 1.978 57.929 56.287 -0.560 0.000 0.926 431 K CB -0.197 31.915 32.500 -0.646 0.000 0.713 431 K HN 0.617 nan 8.250 nan 0.000 0.444 432 H N -0.811 117.896 119.070 -0.605 0.000 2.551 432 H HA 0.017 4.571 4.556 -0.002 0.000 0.271 432 H C -0.011 174.941 175.328 -0.626 0.000 0.984 432 H CA 0.717 56.301 56.048 -0.773 0.000 1.164 432 H CB 0.436 29.394 29.762 -1.340 0.000 1.437 432 H HN 0.363 nan 8.280 nan 0.000 0.550 433 D N 0.077 120.263 120.400 -0.356 0.000 2.800 433 D HA -0.199 4.440 4.640 -0.003 0.000 0.232 433 D C -0.888 175.413 176.300 0.001 0.000 1.137 433 D CA 0.151 54.067 54.000 -0.141 0.000 0.718 433 D CB -1.832 38.921 40.800 -0.078 0.000 1.084 433 D HN 0.044 nan 8.370 nan 0.000 0.432 434 F N 0.528 120.485 119.950 0.013 0.000 2.495 434 F HA 0.232 4.757 4.527 -0.002 0.000 0.365 434 F C 2.059 177.842 175.800 -0.028 0.000 1.090 434 F CA -0.297 57.694 58.000 -0.016 0.000 1.235 434 F CB 0.667 39.645 39.000 -0.036 0.000 1.119 434 F HN -0.121 nan 8.300 nan 0.000 0.562 435 K N 1.352 121.850 120.400 0.163 0.000 2.062 435 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 435 K C 0.328 176.957 176.600 0.047 0.000 1.051 435 K CA 0.903 57.238 56.287 0.079 0.000 0.941 435 K CB -0.035 32.498 32.500 0.054 0.000 0.719 435 K HN 0.511 nan 8.250 nan 0.000 0.440 436 N N 0.386 119.087 118.700 0.003 0.000 2.372 436 N HA 0.148 4.886 4.740 -0.003 0.000 0.291 436 N C 0.362 175.840 175.510 -0.054 0.000 1.024 436 N CA -0.184 52.846 53.050 -0.034 0.000 0.873 436 N CB 1.273 39.715 38.487 -0.076 0.000 1.206 436 N HN -0.062 nan 8.380 nan 0.000 0.486 437 I N 2.803 123.365 120.570 -0.013 0.000 2.530 437 I HA -0.245 3.924 4.170 -0.003 0.000 0.257 437 I C 1.478 177.564 176.117 -0.051 0.000 1.179 437 I CA 1.327 62.625 61.300 -0.002 0.000 1.440 437 I CB 0.118 38.115 38.000 -0.004 0.000 1.087 437 I HN 0.628 nan 8.210 nan 0.000 0.440 438 K N 0.237 120.586 120.400 -0.085 0.000 2.281 438 K HA -0.157 4.161 4.320 -0.003 0.000 0.203 438 K C 2.000 178.456 176.600 -0.240 0.000 1.046 438 K CA 0.947 57.182 56.287 -0.087 0.000 0.938 438 K CB -0.108 32.382 32.500 -0.016 0.000 0.737 438 K HN 0.381 nan 8.250 nan 0.000 0.458 439 R N -0.161 120.017 120.500 -0.538 0.000 2.189 439 R HA -0.037 4.302 4.340 -0.003 0.000 0.223 439 R C 1.758 177.692 176.300 -0.611 0.000 1.092 439 R CA 1.088 56.632 56.100 -0.928 0.000 0.989 439 R CB -0.002 29.418 30.300 -1.468 0.000 0.876 439 R HN 0.129 nan 8.270 nan 0.000 0.457 440 A N 0.500 123.187 122.820 -0.221 0.000 2.348 440 A HA 0.388 4.706 4.320 -0.003 0.000 0.224 440 A C 0.787 178.404 177.584 0.055 0.000 1.227 440 A CA -0.013 52.069 52.037 0.074 0.000 0.885 440 A CB 0.307 19.461 19.000 0.257 0.000 0.933 440 A HN 0.229 nan 8.150 nan 0.000 0.506 441 A N 0.243 123.072 122.820 0.014 0.000 2.286 441 A HA 0.573 4.891 4.320 -0.003 0.000 0.286 441 A C 0.315 177.924 177.584 0.042 0.000 1.097 441 A CA -0.697 51.368 52.037 0.046 0.000 0.821 441 A CB 0.149 19.183 19.000 0.056 0.000 1.076 441 A HN 0.476 nan 8.150 nan 0.000 0.490 442 R N 0.659 121.189 120.500 0.050 0.000 2.494 442 R HA 0.258 4.596 4.340 -0.003 0.000 0.291 442 R C -0.126 176.211 176.300 0.060 0.000 0.953 442 R CA 0.804 56.934 56.100 0.051 0.000 1.098 442 R CB 0.074 30.405 30.300 0.051 0.000 0.911 442 R HN 0.637 nan 8.270 nan 0.000 0.407 443 S N 0.890 116.627 115.700 0.063 0.000 2.565 443 S HA 0.120 4.589 4.470 -0.003 0.000 0.274 443 S C -0.302 174.333 174.600 0.057 0.000 1.144 443 S CA -0.810 57.432 58.200 0.070 0.000 0.849 443 S CB 1.471 64.733 63.200 0.103 0.000 1.103 443 S HN 0.693 nan 8.310 nan 0.000 0.455 444 E N 1.124 121.343 120.200 0.032 0.000 2.476 444 E HA 0.176 4.524 4.350 -0.003 0.000 0.199 444 E C 0.804 177.376 176.600 -0.046 0.000 1.021 444 E CA 0.079 56.481 56.400 0.004 0.000 0.907 444 E CB 0.380 30.076 29.700 -0.005 0.000 0.974 444 E HN 0.400 nan 8.360 nan 0.000 0.489 445 S N -0.176 115.481 115.700 -0.072 0.000 2.492 445 S HA 0.126 4.595 4.470 -0.003 0.000 0.218 445 S C -0.398 173.878 174.600 -0.540 0.000 1.016 445 S CA 0.250 58.289 58.200 -0.268 0.000 0.916 445 S CB 0.293 63.344 63.200 -0.249 0.000 0.791 445 S HN 0.154 nan 8.310 nan 0.000 0.513 446 Y N -0.246 120.035 120.300 -0.032 0.000 2.457 446 Y HA 0.506 5.054 4.550 -0.002 0.000 0.343 446 Y C -1.051 174.831 175.900 -0.029 0.000 0.994 446 Y CA -1.394 56.667 58.100 -0.066 0.000 1.031 446 Y CB 1.232 39.598 38.460 -0.157 0.000 1.246 446 Y HN 0.069 nan 8.280 nan 0.000 0.449 447 Y N 3.781 124.082 120.300 0.001 0.000 2.326 447 Y HA 0.368 4.917 4.550 -0.003 0.000 0.331 447 Y C -0.073 175.733 175.900 -0.158 0.000 0.962 447 Y CA -1.302 56.754 58.100 -0.073 0.000 1.167 447 Y CB 0.766 39.173 38.460 -0.089 0.000 1.148 447 Y HN 0.769 nan 8.280 nan 0.000 0.463 448 N N 4.161 122.379 118.700 -0.803 0.000 2.721 448 N HA -0.208 4.531 4.740 -0.003 0.000 0.249 448 N C 0.929 176.216 175.510 -0.373 0.000 1.072 448 N CA 1.708 54.217 53.050 -0.903 0.000 0.710 448 N CB -1.250 36.418 38.487 -1.365 0.000 0.993 448 N HN 1.320 nan 8.380 nan 0.000 0.547 449 G N -1.673 106.939 108.800 -0.313 0.000 2.168 449 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.263 449 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.263 449 G C 0.113 174.955 174.900 -0.097 0.000 0.977 449 G CA 0.519 45.306 45.100 -0.522 0.000 0.659 449 G HN 0.531 nan 8.290 nan 0.000 0.533 450 I N 1.413 122.020 120.570 0.063 0.000 2.336 450 I HA 0.423 4.592 4.170 -0.003 0.000 0.292 450 I C 1.044 177.269 176.117 0.180 0.000 0.991 450 I CA -0.559 60.825 61.300 0.141 0.000 1.227 450 I CB 1.826 39.882 38.000 0.093 0.000 1.366 450 I HN 0.115 nan 8.210 nan 0.000 0.466 451 S N 3.297 119.078 115.700 0.134 0.000 2.563 451 S HA -0.038 4.431 4.470 -0.003 0.000 0.294 451 S C 1.346 175.859 174.600 -0.143 0.000 1.279 451 S CA 0.166 58.246 58.200 -0.199 0.000 1.069 451 S CB 0.295 63.407 63.200 -0.146 0.000 0.828 451 S HN 0.816 nan 8.310 nan 0.000 0.497 452 T N 1.670 116.096 114.554 -0.214 0.000 3.107 452 T HA 0.166 4.515 4.350 -0.003 0.000 0.249 452 T C 0.191 174.810 174.700 -0.136 0.000 1.096 452 T CA -0.043 61.975 62.100 -0.137 0.000 1.012 452 T CB -0.638 68.160 68.868 -0.116 0.000 0.977 452 T HN 0.646 nan 8.240 nan 0.000 0.527 453 N N 1.649 120.253 118.700 -0.160 0.000 3.083 453 N HA 0.507 5.246 4.740 -0.003 0.000 0.260 453 N C -0.765 174.698 175.510 -0.078 0.000 1.163 453 N CA -0.307 52.675 53.050 -0.114 0.000 1.060 453 N CB 0.534 38.948 38.487 -0.122 0.000 1.345 453 N HN 0.342 nan 8.380 nan 0.000 0.515 454 L N 0.000 121.183 121.223 -0.066 0.000 2.949 454 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 454 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 454 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502