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 2zcd_1_A DATA FIRST_RESID 188 DATA SEQUENCE PALTKSQTDR LEVLLNPKDE XXXXSGKPFR ELESELLSRR KKDLQQIYAE DATA SEQUENCE ERENYLGKLE REITRFFVDR GFLEIKSPIL IPLEYIERMG IDNDTELSKQ DATA SEQUENCE IFRVDKNFCL RPMLAPNLYN YLRKLDRALP DPIKIFEIGP CYRKESDGKE DATA SEQUENCE HLEEFTMLNF CQMGSGCTRE NLESIITDFL NHLGIDFKIV GDXXXXXGDT DATA SEQUENCE LDVMHGDLEL SSAVVGPIPL DREWGIDKPW IGAGFGLERL LKVKHDFKNI DATA SEQUENCE KRAARSGSYY 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 0.000 177.318 177.300 0.029 0.000 1.155 188 P CA 0.000 63.115 63.100 0.026 0.000 0.800 188 P CB 0.000 31.711 31.700 0.018 0.000 0.726 189 A N 1.383 124.215 122.820 0.020 0.000 2.477 189 A HA 0.465 4.785 4.320 0.000 0.000 0.246 189 A C -0.069 177.526 177.584 0.017 0.000 1.078 189 A CA 0.048 52.097 52.037 0.020 0.000 0.770 189 A CB -0.314 18.693 19.000 0.012 0.000 1.011 189 A HN 0.202 nan 8.150 nan 0.000 0.494 190 L N 2.457 123.696 121.223 0.027 0.000 2.453 190 L HA 0.235 4.575 4.340 0.000 0.000 0.272 190 L C 1.554 178.413 176.870 -0.019 0.000 1.182 190 L CA 0.786 55.636 54.840 0.016 0.000 0.858 190 L CB 0.485 42.578 42.059 0.057 0.000 1.120 190 L HN 0.906 nan 8.230 nan 0.000 0.474 191 T N -0.300 114.213 114.554 -0.068 0.000 2.828 191 T HA 0.167 4.517 4.350 0.000 0.000 0.290 191 T C 1.162 175.827 174.700 -0.058 0.000 1.019 191 T CA -0.569 61.489 62.100 -0.070 0.000 1.031 191 T CB 0.911 69.716 68.868 -0.107 0.000 1.001 191 T HN 0.471 nan 8.240 nan 0.000 0.531 192 K N 0.848 121.223 120.400 -0.041 0.000 2.063 192 K HA -0.058 4.262 4.320 0.000 0.000 0.208 192 K C 2.453 179.032 176.600 -0.035 0.000 1.048 192 K CA 1.733 58.005 56.287 -0.024 0.000 0.928 192 K CB -1.057 31.434 32.500 -0.015 0.000 0.713 192 K HN 0.605 nan 8.250 nan 0.000 0.442 193 S N 0.835 116.497 115.700 -0.063 0.000 2.370 193 S HA -0.177 4.293 4.470 0.000 0.000 0.226 193 S C 1.901 176.433 174.600 -0.112 0.000 1.033 193 S CA 1.483 59.637 58.200 -0.077 0.000 1.011 193 S CB -0.271 62.870 63.200 -0.098 0.000 0.852 193 S HN 0.439 nan 8.310 nan 0.000 0.457 194 Q N 0.117 119.793 119.800 -0.207 0.000 2.167 194 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 194 Q C 2.247 178.258 176.000 0.017 0.000 0.970 194 Q CA 1.417 57.028 55.803 -0.321 0.000 0.855 194 Q CB -0.345 28.036 28.738 -0.596 0.000 0.911 194 Q HN 0.453 nan 8.270 nan 0.000 0.438 195 T N 1.100 115.666 114.554 0.019 0.000 2.777 195 T HA -0.127 4.223 4.350 0.000 0.000 0.266 195 T C 1.091 175.836 174.700 0.074 0.000 1.040 195 T CA 1.383 63.524 62.100 0.068 0.000 1.141 195 T CB -0.251 68.641 68.868 0.041 0.000 0.868 195 T HN 0.232 nan 8.240 nan 0.000 0.444 196 D N 0.798 121.227 120.400 0.048 0.000 2.123 196 D HA -0.092 4.548 4.640 0.000 0.000 0.196 196 D C 2.305 178.655 176.300 0.083 0.000 0.992 196 D CA 0.961 54.995 54.000 0.056 0.000 0.833 196 D CB -0.294 40.528 40.800 0.036 0.000 0.954 196 D HN 0.135 nan 8.370 nan 0.000 0.455 197 R N 1.015 121.574 120.500 0.098 0.000 2.083 197 R HA -0.067 4.273 4.340 0.000 0.000 0.237 197 R C 2.279 178.677 176.300 0.164 0.000 1.137 197 R CA 1.166 57.354 56.100 0.147 0.000 0.951 197 R CB -0.919 29.519 30.300 0.230 0.000 0.851 197 R HN 0.218 nan 8.270 nan 0.000 0.434 198 L N 0.371 121.713 121.223 0.199 0.000 2.093 198 L HA -0.111 4.229 4.340 0.000 0.000 0.208 198 L C 2.340 179.271 176.870 0.102 0.000 1.085 198 L CA 1.654 56.580 54.840 0.144 0.000 0.755 198 L CB -0.583 41.570 42.059 0.156 0.000 0.904 198 L HN 0.333 nan 8.230 nan 0.000 0.435 199 E N -0.137 120.123 120.200 0.100 0.000 2.153 199 E HA -0.177 4.173 4.350 0.000 0.000 0.194 199 E C 2.321 178.983 176.600 0.103 0.000 0.988 199 E CA 1.112 57.565 56.400 0.088 0.000 0.811 199 E CB -0.145 29.601 29.700 0.077 0.000 0.746 199 E HN 0.305 nan 8.360 nan 0.000 0.466 200 V N 1.541 121.526 119.914 0.118 0.000 2.392 200 V HA -0.228 3.892 4.120 0.000 0.000 0.249 200 V C 2.155 178.340 176.094 0.151 0.000 1.059 200 V CA 1.457 63.853 62.300 0.160 0.000 1.051 200 V CB -0.294 31.598 31.823 0.114 0.000 0.658 200 V HN 0.262 nan 8.190 nan 0.000 0.455 201 L N -0.971 120.310 121.223 0.097 0.000 2.558 201 L HA 0.160 4.500 4.340 0.000 0.000 0.225 201 L C 0.650 177.564 176.870 0.073 0.000 1.128 201 L CA -0.130 54.753 54.840 0.071 0.000 0.868 201 L CB 0.062 42.143 42.059 0.036 0.000 1.006 201 L HN 0.244 nan 8.230 nan 0.000 0.454 202 L N 1.174 122.446 121.223 0.082 0.000 2.313 202 L HA 0.234 4.574 4.340 0.000 0.000 0.282 202 L C -0.038 176.886 176.870 0.091 0.000 1.092 202 L CA 0.271 55.156 54.840 0.076 0.000 0.831 202 L CB 0.353 42.455 42.059 0.071 0.000 1.159 202 L HN 0.010 nan 8.230 nan 0.000 0.442 203 N N 5.637 124.393 118.700 0.094 0.000 2.508 203 N HA 0.383 5.123 4.740 0.000 0.000 0.285 203 N C -1.760 173.822 175.510 0.120 0.000 1.144 203 N CA -1.828 51.297 53.050 0.124 0.000 0.978 203 N CB 1.162 39.726 38.487 0.128 0.000 1.180 203 N HN 0.314 nan 8.380 nan 0.000 0.484 204 P HA -0.208 nan 4.420 nan 0.000 0.217 204 P C 0.830 178.179 177.300 0.081 0.000 1.151 204 P CA 1.584 64.753 63.100 0.116 0.000 0.849 204 P CB 0.375 32.152 31.700 0.129 0.000 0.787 205 K N -0.493 119.959 120.400 0.086 0.000 2.097 205 K HA -0.058 4.262 4.320 0.000 0.000 0.206 205 K C 0.513 177.145 176.600 0.052 0.000 1.049 205 K CA 0.878 57.203 56.287 0.064 0.000 0.933 205 K CB -1.288 31.255 32.500 0.072 0.000 0.717 205 K HN 0.279 nan 8.250 nan 0.000 0.442 206 D N 1.858 122.292 120.400 0.056 0.000 2.461 206 D HA -0.061 4.579 4.640 0.000 0.000 0.231 206 D C 0.458 176.780 176.300 0.037 0.000 1.208 206 D CA 0.979 55.005 54.000 0.044 0.000 0.879 206 D CB 0.550 41.378 40.800 0.046 0.000 1.220 206 D HN 0.132 nan 8.370 nan 0.000 0.480 213 G N 3.796 112.610 108.800 0.024 0.000 2.163 213 G HA2 -0.086 3.874 3.960 0.000 0.000 0.207 213 G HA3 -0.086 3.874 3.960 0.000 0.000 0.207 213 G C -0.598 174.315 174.900 0.022 0.000 2.263 213 G CA -0.344 44.769 45.100 0.020 0.000 1.616 213 G HN 0.840 nan 8.290 nan 0.000 0.521 214 K N 2.910 123.322 120.400 0.020 0.000 2.258 214 K HA 0.455 4.775 4.320 0.000 0.000 0.264 214 K C -2.155 174.465 176.600 0.033 0.000 1.007 214 K CA -0.800 55.498 56.287 0.018 0.000 0.941 214 K CB 1.014 33.517 32.500 0.005 0.000 0.966 214 K HN 0.315 nan 8.250 nan 0.000 0.480 215 P HA -0.013 nan 4.420 nan 0.000 0.278 215 P C 0.321 177.675 177.300 0.090 0.000 1.258 215 P CA -0.458 62.686 63.100 0.073 0.000 0.811 215 P CB 0.533 32.273 31.700 0.065 0.000 1.063 216 F N 2.357 122.311 119.950 0.006 0.000 2.045 216 F HA -0.323 4.204 4.527 -0.001 0.000 0.297 216 F C 2.211 178.014 175.800 0.006 0.000 1.114 216 F CA 1.842 59.846 58.000 0.007 0.000 1.207 216 F CB -0.200 38.803 39.000 0.006 0.000 0.964 216 F HN 0.115 nan 8.300 nan 0.000 0.486 217 R N 0.529 120.931 120.500 -0.164 0.000 2.139 217 R HA -0.228 4.112 4.340 0.000 0.000 0.243 217 R C 2.109 178.266 176.300 -0.238 0.000 1.145 217 R CA 1.804 57.749 56.100 -0.257 0.000 0.976 217 R CB -1.212 29.067 30.300 -0.035 0.000 0.866 217 R HN 0.580 nan 8.270 nan 0.000 0.449 218 E N 0.195 120.308 120.200 -0.145 0.000 2.051 218 E HA -0.083 4.267 4.350 0.000 0.000 0.189 218 E C 1.808 178.330 176.600 -0.130 0.000 0.979 218 E CA 0.357 56.694 56.400 -0.104 0.000 0.803 218 E CB 0.143 29.815 29.700 -0.048 0.000 0.761 218 E HN -0.006 nan 8.360 nan 0.000 0.451 219 L N 1.611 122.750 121.223 -0.140 0.000 2.012 219 L HA -0.191 4.149 4.340 0.000 0.000 0.210 219 L C 2.470 179.228 176.870 -0.186 0.000 1.073 219 L CA 1.971 56.739 54.840 -0.119 0.000 0.748 219 L CB -1.482 40.537 42.059 -0.067 0.000 0.891 219 L HN 0.370 nan 8.230 nan 0.000 0.431 220 E N -0.706 119.265 120.200 -0.381 0.000 2.051 220 E HA -0.226 4.124 4.350 0.000 0.000 0.192 220 E C 2.386 178.852 176.600 -0.224 0.000 0.991 220 E CA 1.518 57.685 56.400 -0.389 0.000 0.799 220 E CB 0.087 29.327 29.700 -0.768 0.000 0.748 220 E HN 0.318 nan 8.360 nan 0.000 0.449 221 S N 0.212 115.789 115.700 -0.207 0.000 2.382 221 S HA -0.231 4.239 4.470 0.000 0.000 0.228 221 S C 1.893 176.443 174.600 -0.084 0.000 1.027 221 S CA 1.720 59.846 58.200 -0.123 0.000 0.991 221 S CB -0.318 62.820 63.200 -0.103 0.000 0.823 221 S HN 0.363 nan 8.310 nan 0.000 0.469 222 E N 1.199 121.351 120.200 -0.080 0.000 2.051 222 E HA -0.070 4.280 4.350 0.000 0.000 0.192 222 E C 1.955 178.533 176.600 -0.038 0.000 0.991 222 E CA 1.490 57.861 56.400 -0.049 0.000 0.799 222 E CB -0.636 29.039 29.700 -0.041 0.000 0.748 222 E HN 0.599 nan 8.360 nan 0.000 0.449 223 L N 0.020 121.216 121.223 -0.045 0.000 2.093 223 L HA -0.124 4.216 4.340 0.000 0.000 0.208 223 L C 2.623 179.479 176.870 -0.023 0.000 1.085 223 L CA 0.837 55.662 54.840 -0.024 0.000 0.755 223 L CB -0.429 41.618 42.059 -0.020 0.000 0.904 223 L HN 0.221 nan 8.230 nan 0.000 0.435 224 L N -0.310 120.887 121.223 -0.043 0.000 2.012 224 L HA -0.240 4.100 4.340 0.000 0.000 0.210 224 L C 2.889 179.742 176.870 -0.028 0.000 1.073 224 L CA 1.816 56.633 54.840 -0.038 0.000 0.748 224 L CB -0.601 41.427 42.059 -0.052 0.000 0.891 224 L HN 0.423 nan 8.230 nan 0.000 0.431 225 S N -0.583 115.100 115.700 -0.027 0.000 2.402 225 S HA -0.144 4.326 4.470 0.000 0.000 0.229 225 S C 2.012 176.608 174.600 -0.008 0.000 1.021 225 S CA 0.517 58.706 58.200 -0.019 0.000 0.974 225 S CB -0.326 62.863 63.200 -0.019 0.000 0.800 225 S HN 0.365 nan 8.310 nan 0.000 0.484 226 R N 0.907 121.404 120.500 -0.004 0.000 2.066 226 R HA 0.127 4.468 4.340 0.000 0.000 0.232 226 R C 2.627 178.936 176.300 0.015 0.000 1.131 226 R CA 1.130 57.235 56.100 0.009 0.000 0.955 226 R CB -0.254 30.054 30.300 0.014 0.000 0.851 226 R HN 0.290 nan 8.270 nan 0.000 0.432 227 R N 1.283 121.790 120.500 0.011 0.000 2.096 227 R HA -0.061 4.279 4.340 0.000 0.000 0.235 227 R C 2.017 178.319 176.300 0.003 0.000 1.127 227 R CA 1.288 57.397 56.100 0.015 0.000 0.968 227 R CB -0.349 29.957 30.300 0.010 0.000 0.861 227 R HN 0.285 nan 8.270 nan 0.000 0.440 228 K N 0.414 120.809 120.400 -0.009 0.000 2.057 228 K HA -0.085 4.235 4.320 0.000 0.000 0.207 228 K C 2.065 178.662 176.600 -0.005 0.000 1.049 228 K CA 0.771 57.046 56.287 -0.019 0.000 0.931 228 K CB -0.028 32.457 32.500 -0.024 0.000 0.714 228 K HN -0.076 nan 8.250 nan 0.000 0.440 229 K N 1.388 121.791 120.400 0.005 0.000 2.057 229 K HA -0.152 4.168 4.320 0.000 0.000 0.207 229 K C 1.495 178.112 176.600 0.028 0.000 1.049 229 K CA 1.518 57.815 56.287 0.016 0.000 0.931 229 K CB -0.186 32.324 32.500 0.017 0.000 0.714 229 K HN 0.126 nan 8.250 nan 0.000 0.440 230 D N 0.700 121.119 120.400 0.032 0.000 2.097 230 D HA -0.163 4.477 4.640 0.000 0.000 0.195 230 D C 1.929 178.256 176.300 0.046 0.000 0.989 230 D CA 0.661 54.689 54.000 0.046 0.000 0.827 230 D CB -0.120 40.713 40.800 0.054 0.000 0.966 230 D HN 0.027 nan 8.370 nan 0.000 0.456 231 L N 1.012 122.249 121.223 0.024 0.000 2.046 231 L HA -0.154 4.186 4.340 0.000 0.000 0.208 231 L C 2.370 179.250 176.870 0.018 0.000 1.077 231 L CA 1.493 56.330 54.840 -0.004 0.000 0.747 231 L CB -1.025 40.995 42.059 -0.065 0.000 0.896 231 L HN 0.079 nan 8.230 nan 0.000 0.432 232 Q N -1.383 118.436 119.800 0.031 0.000 2.084 232 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 232 Q C 2.221 178.282 176.000 0.102 0.000 0.978 232 Q CA 1.626 57.477 55.803 0.078 0.000 0.844 232 Q CB -0.147 28.622 28.738 0.053 0.000 0.898 232 Q HN 0.554 nan 8.270 nan 0.000 0.426 233 Q N 0.603 120.446 119.800 0.072 0.000 2.084 233 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 233 Q C 2.008 178.058 176.000 0.084 0.000 0.978 233 Q CA 1.166 57.009 55.803 0.068 0.000 0.844 233 Q CB -0.025 28.749 28.738 0.060 0.000 0.898 233 Q HN 0.423 nan 8.270 nan 0.000 0.426 234 I N -0.036 120.595 120.570 0.100 0.000 2.179 234 I HA -0.287 3.883 4.170 0.000 0.000 0.242 234 I C 2.242 178.448 176.117 0.149 0.000 1.088 234 I CA 1.195 62.568 61.300 0.123 0.000 1.357 234 I CB -0.405 37.681 38.000 0.144 0.000 1.051 234 I HN 0.314 nan 8.210 nan 0.000 0.409 235 Y N 1.635 121.923 120.300 -0.021 0.000 2.224 235 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 235 Y C 2.448 178.339 175.900 -0.016 0.000 1.146 235 Y CA 1.141 59.218 58.100 -0.039 0.000 1.182 235 Y CB -0.414 38.006 38.460 -0.067 0.000 0.983 235 Y HN 0.119 nan 8.280 nan 0.000 0.524 236 A N -0.744 122.081 122.820 0.008 0.000 1.970 236 A HA -0.021 4.299 4.320 0.000 0.000 0.216 236 A C 1.832 179.382 177.584 -0.058 0.000 1.170 236 A CA 1.506 53.493 52.037 -0.083 0.000 0.645 236 A CB -0.229 18.761 19.000 -0.017 0.000 0.816 236 A HN 0.571 nan 8.150 nan 0.000 0.447 237 E N -0.608 119.590 120.200 -0.003 0.000 2.587 237 E HA -0.010 4.340 4.350 0.000 0.000 0.260 237 E C 1.957 178.571 176.600 0.023 0.000 0.928 237 E CA 0.167 56.572 56.400 0.009 0.000 1.084 237 E CB -0.233 29.485 29.700 0.029 0.000 2.100 237 E HN 0.521 nan 8.360 nan 0.000 0.551 238 E N 1.545 121.779 120.200 0.057 0.000 2.012 238 E HA -0.237 4.113 4.350 0.000 0.000 0.197 238 E C 0.639 177.291 176.600 0.088 0.000 1.007 238 E CA 1.187 57.633 56.400 0.077 0.000 0.816 238 E CB -0.278 29.487 29.700 0.108 0.000 0.762 238 E HN 0.220 nan 8.360 nan 0.000 0.451 239 R N 0.809 121.380 120.500 0.119 0.000 3.963 239 R HA -0.137 4.203 4.340 0.000 0.000 0.394 239 R C -0.572 175.835 176.300 0.180 0.000 1.131 239 R CA 1.130 57.318 56.100 0.146 0.000 1.059 239 R CB -1.550 28.806 30.300 0.094 0.000 1.614 239 R HN 0.424 nan 8.270 nan 0.000 0.546 240 E N 1.062 121.369 120.200 0.178 0.000 2.216 240 E HA 0.183 4.533 4.350 0.000 0.000 0.279 240 E C -0.202 176.501 176.600 0.171 0.000 0.997 240 E CA -0.681 55.822 56.400 0.171 0.000 0.817 240 E CB 1.052 30.838 29.700 0.143 0.000 1.096 240 E HN 0.086 nan 8.360 nan 0.000 0.393 241 N N 2.780 121.561 118.700 0.136 0.000 2.520 241 N HA -0.003 4.737 4.740 0.000 0.000 0.273 241 N C 0.545 176.085 175.510 0.051 0.000 1.155 241 N CA 0.253 53.274 53.050 -0.047 0.000 0.967 241 N CB 0.563 39.044 38.487 -0.011 0.000 1.092 241 N HN 0.616 nan 8.380 nan 0.000 0.457 242 Y N 1.596 121.800 120.300 -0.159 0.000 2.151 242 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 242 Y C 2.081 177.975 175.900 -0.010 0.000 1.166 242 Y CA 0.602 58.660 58.100 -0.071 0.000 1.163 242 Y CB 0.177 38.575 38.460 -0.105 0.000 0.974 242 Y HN 0.502 nan 8.280 nan 0.000 0.511 243 L N -0.021 121.296 121.223 0.155 0.000 2.093 243 L HA -0.063 4.277 4.340 0.000 0.000 0.208 243 L C 2.413 179.342 176.870 0.098 0.000 1.085 243 L CA 1.961 56.868 54.840 0.112 0.000 0.755 243 L CB -1.110 40.997 42.059 0.080 0.000 0.904 243 L HN 0.122 nan 8.230 nan 0.000 0.435 244 G N -1.222 107.632 108.800 0.090 0.000 2.394 244 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 244 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 244 G C 1.729 176.689 174.900 0.100 0.000 1.165 244 G CA 0.677 45.831 45.100 0.089 0.000 0.784 244 G HN 0.361 nan 8.290 nan 0.000 0.535 245 K N -0.367 120.101 120.400 0.113 0.000 2.026 245 K HA -0.032 4.288 4.320 0.000 0.000 0.208 245 K C 2.413 179.068 176.600 0.091 0.000 1.048 245 K CA 1.087 57.439 56.287 0.109 0.000 0.929 245 K CB -0.266 32.314 32.500 0.134 0.000 0.713 245 K HN 0.226 nan 8.250 nan 0.000 0.439 246 L N 2.080 123.354 121.223 0.085 0.000 2.012 246 L HA -0.197 4.143 4.340 0.000 0.000 0.210 246 L C 2.249 179.180 176.870 0.102 0.000 1.073 246 L CA 2.029 56.908 54.840 0.066 0.000 0.748 246 L CB -0.654 41.437 42.059 0.053 0.000 0.891 246 L HN 0.322 nan 8.230 nan 0.000 0.431 247 E N -0.674 119.593 120.200 0.112 0.000 2.085 247 E HA -0.275 4.075 4.350 0.000 0.000 0.194 247 E C 2.301 178.990 176.600 0.148 0.000 0.994 247 E CA 1.347 57.827 56.400 0.133 0.000 0.801 247 E CB -0.122 29.647 29.700 0.114 0.000 0.743 247 E HN 0.505 nan 8.360 nan 0.000 0.453 248 R N 0.150 120.726 120.500 0.125 0.000 2.092 248 R HA -0.110 4.230 4.340 0.000 0.000 0.231 248 R C 2.359 178.737 176.300 0.130 0.000 1.119 248 R CA 1.590 57.765 56.100 0.124 0.000 0.970 248 R CB -0.130 30.231 30.300 0.102 0.000 0.864 248 R HN 0.327 nan 8.270 nan 0.000 0.440 249 E N 0.482 120.756 120.200 0.122 0.000 2.072 249 E HA -0.130 4.220 4.350 0.000 0.000 0.191 249 E C 2.000 178.707 176.600 0.179 0.000 0.985 249 E CA 0.938 57.418 56.400 0.134 0.000 0.801 249 E CB -0.004 29.749 29.700 0.088 0.000 0.750 249 E HN 0.322 nan 8.360 nan 0.000 0.452 250 I N 0.858 121.544 120.570 0.193 0.000 2.252 250 I HA -0.222 3.949 4.170 0.000 0.000 0.245 250 I C 2.361 178.600 176.117 0.203 0.000 1.102 250 I CA 0.970 62.426 61.300 0.259 0.000 1.385 250 I CB -0.379 37.794 38.000 0.288 0.000 1.064 250 I HN 0.091 nan 8.210 nan 0.000 0.414 251 T N 0.459 115.138 114.554 0.208 0.000 2.684 251 T HA -0.257 4.093 4.350 0.000 0.000 0.267 251 T C 2.010 176.773 174.700 0.104 0.000 1.036 251 T CA 1.735 63.980 62.100 0.242 0.000 1.148 251 T CB -0.313 68.750 68.868 0.325 0.000 0.863 251 T HN 0.301 nan 8.240 nan 0.000 0.436 252 R N -0.109 120.451 120.500 0.100 0.000 2.081 252 R HA -0.070 4.270 4.340 0.000 0.000 0.235 252 R C 2.177 178.433 176.300 -0.073 0.000 1.131 252 R CA 1.372 57.496 56.100 0.041 0.000 0.960 252 R CB -0.571 29.770 30.300 0.067 0.000 0.856 252 R HN 0.406 nan 8.270 nan 0.000 0.436 253 F N 0.212 120.002 119.950 -0.267 0.000 2.069 253 F HA -0.184 4.344 4.527 0.001 0.000 0.298 253 F C 1.455 176.818 175.800 -0.729 0.000 1.113 253 F CA 1.718 59.388 58.000 -0.550 0.000 1.214 253 F CB -0.305 38.301 39.000 -0.657 0.000 0.978 253 F HN -0.014 nan 8.300 nan 0.000 0.474 254 F N -0.615 119.049 119.950 -0.478 0.000 2.206 254 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 254 F C 2.329 177.921 175.800 -0.347 0.000 1.090 254 F CA 1.124 58.674 58.000 -0.750 0.000 1.323 254 F CB -1.091 36.992 39.000 -1.528 0.000 1.028 254 F HN -0.228 nan 8.300 nan 0.000 0.492 255 V N 0.091 119.953 119.914 -0.088 0.000 2.343 255 V HA -0.287 3.833 4.120 0.000 0.000 0.247 255 V C 1.856 177.948 176.094 -0.004 0.000 1.051 255 V CA 2.091 64.455 62.300 0.106 0.000 1.036 255 V CB -0.493 31.421 31.823 0.153 0.000 0.654 255 V HN 0.223 nan 8.190 nan 0.000 0.451 256 D N -0.370 119.952 120.400 -0.131 0.000 2.218 256 D HA -0.131 4.509 4.640 0.000 0.000 0.204 256 D C 2.212 178.388 176.300 -0.207 0.000 0.976 256 D CA 0.924 54.821 54.000 -0.173 0.000 0.853 256 D CB -0.224 40.430 40.800 -0.244 0.000 0.939 256 D HN 0.251 nan 8.370 nan 0.000 0.481 257 R N -0.725 119.622 120.500 -0.255 0.000 2.356 257 R HA 0.237 4.577 4.340 0.000 0.000 0.234 257 R C 0.922 177.238 176.300 0.026 0.000 0.929 257 R CA 0.487 56.486 56.100 -0.169 0.000 1.084 257 R CB 0.143 30.254 30.300 -0.315 0.000 1.105 257 R HN 0.146 nan 8.270 nan 0.000 0.515 258 G N -0.588 108.227 108.800 0.026 0.000 2.141 258 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 258 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 258 G C -0.222 174.646 174.900 -0.053 0.000 0.982 258 G CA -0.339 44.738 45.100 -0.039 0.000 0.662 258 G HN 0.196 nan 8.290 nan 0.000 0.527 259 F N -0.192 119.807 119.950 0.082 0.000 2.408 259 F HA 0.656 5.184 4.527 0.000 0.000 0.344 259 F C 0.606 176.601 175.800 0.325 0.000 1.112 259 F CA -1.290 56.843 58.000 0.223 0.000 1.096 259 F CB 1.465 40.654 39.000 0.315 0.000 1.129 259 F HN 0.076 nan 8.300 nan 0.000 0.486 260 L N 3.701 125.133 121.223 0.348 0.000 2.360 260 L HA 0.193 4.533 4.340 0.000 0.000 0.276 260 L C 0.288 177.165 176.870 0.013 0.000 1.121 260 L CA 0.006 54.947 54.840 0.169 0.000 0.845 260 L CB 0.458 42.542 42.059 0.042 0.000 1.143 260 L HN 0.647 nan 8.230 nan 0.000 0.452 261 E N 5.518 125.648 120.200 -0.118 0.000 2.257 261 E HA 0.203 4.553 4.350 0.000 0.000 0.278 261 E C -0.997 175.286 176.600 -0.529 0.000 1.049 261 E CA -0.533 55.481 56.400 -0.645 0.000 0.876 261 E CB 0.531 30.061 29.700 -0.284 0.000 1.035 261 E HN 0.497 nan 8.360 nan 0.000 0.419 262 I N 4.381 124.542 120.570 -0.682 0.000 2.460 262 I HA 0.345 4.515 4.170 0.000 0.000 0.298 262 I C -0.139 175.747 176.117 -0.385 0.000 0.989 262 I CA -0.873 60.094 61.300 -0.555 0.000 1.173 262 I CB 1.515 39.126 38.000 -0.649 0.000 1.338 262 I HN 0.447 nan 8.210 nan 0.000 0.456 263 K N 4.273 124.518 120.400 -0.259 0.000 2.616 263 K HA 0.368 4.688 4.320 0.000 0.000 0.241 263 K C -0.483 176.088 176.600 -0.049 0.000 0.961 263 K CA -0.312 55.897 56.287 -0.131 0.000 0.942 263 K CB 1.932 34.382 32.500 -0.084 0.000 1.153 263 K HN 0.786 nan 8.250 nan 0.000 0.452 264 S N 1.744 117.434 115.700 -0.016 0.000 2.739 264 S HA 0.748 5.218 4.470 0.000 0.000 0.306 264 S C -2.614 172.025 174.600 0.064 0.000 1.115 264 S CA -1.580 56.669 58.200 0.082 0.000 0.985 264 S CB 1.469 64.758 63.200 0.147 0.000 1.133 264 S HN 0.137 nan 8.310 nan 0.000 0.541 265 P HA 0.283 nan 4.420 nan 0.000 0.266 265 P C 0.025 177.361 177.300 0.060 0.000 1.195 265 P CA -0.158 62.978 63.100 0.061 0.000 0.768 265 P CB 0.269 32.008 31.700 0.066 0.000 0.838 266 I N 1.259 121.852 120.570 0.039 0.000 2.731 266 I HA -0.002 4.168 4.170 0.000 0.000 0.260 266 I C 0.910 177.052 176.117 0.043 0.000 1.138 266 I CA 0.388 61.721 61.300 0.055 0.000 1.461 266 I CB -0.007 38.028 38.000 0.057 0.000 1.128 266 I HN 0.224 nan 8.210 nan 0.000 0.438 267 L N 4.207 125.430 121.223 0.000 0.000 2.295 267 L HA 0.349 4.689 4.340 0.000 0.000 0.288 267 L C -0.253 176.654 176.870 0.061 0.000 1.079 267 L CA -0.165 54.669 54.840 -0.010 0.000 0.830 267 L CB -0.041 41.949 42.059 -0.115 0.000 1.200 267 L HN 0.015 nan 8.230 nan 0.000 0.438 268 I N 3.746 124.391 120.570 0.124 0.000 2.910 268 I HA 0.720 4.890 4.170 0.000 0.000 0.310 268 I C -2.733 173.430 176.117 0.076 0.000 1.043 268 I CA -2.953 58.394 61.300 0.079 0.000 1.053 268 I CB 1.141 39.164 38.000 0.039 0.000 1.242 268 I HN 0.328 nan 8.210 nan 0.000 0.452 269 P HA 0.215 nan 4.420 nan 0.000 0.268 269 P C 1.097 178.231 177.300 -0.278 0.000 1.204 269 P CA -0.109 62.714 63.100 -0.461 0.000 0.768 269 P CB 0.793 32.125 31.700 -0.613 0.000 0.842 270 L N 2.931 124.009 121.223 -0.240 0.000 2.127 270 L HA -0.208 4.132 4.340 0.000 0.000 0.211 270 L C 2.062 178.932 176.870 -0.000 0.000 1.089 270 L CA 1.559 56.355 54.840 -0.074 0.000 0.757 270 L CB -0.342 41.663 42.059 -0.090 0.000 0.899 270 L HN 0.491 nan 8.230 nan 0.000 0.434 271 E N -0.756 119.423 120.200 -0.035 0.000 2.209 271 E HA -0.276 4.075 4.350 0.000 0.000 0.196 271 E C 1.886 178.627 176.600 0.235 0.000 0.993 271 E CA 1.227 57.661 56.400 0.057 0.000 0.819 271 E CB -0.744 28.966 29.700 0.017 0.000 0.745 271 E HN 0.488 nan 8.360 nan 0.000 0.477 272 Y N 0.710 121.063 120.300 0.089 0.000 2.274 272 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 272 Y C 2.247 178.300 175.900 0.254 0.000 1.145 272 Y CA -0.097 58.153 58.100 0.250 0.000 1.203 272 Y CB -0.455 38.183 38.460 0.297 0.000 0.984 272 Y HN -0.001 nan 8.280 nan 0.000 0.533 273 I N 0.208 120.969 120.570 0.318 0.000 2.163 273 I HA -0.241 3.929 4.170 0.000 0.000 0.240 273 I C 2.269 178.496 176.117 0.183 0.000 1.081 273 I CA 1.270 62.705 61.300 0.224 0.000 1.353 273 I CB -0.863 37.230 38.000 0.154 0.000 1.054 273 I HN 0.185 nan 8.210 nan 0.000 0.407 274 E N -0.294 119.986 120.200 0.134 0.000 2.077 274 E HA -0.258 4.092 4.350 0.000 0.000 0.193 274 E C 2.322 178.975 176.600 0.087 0.000 0.989 274 E CA 0.979 57.431 56.400 0.086 0.000 0.800 274 E CB -0.171 29.553 29.700 0.041 0.000 0.746 274 E HN 0.264 nan 8.360 nan 0.000 0.452 275 R N 0.055 120.610 120.500 0.090 0.000 2.241 275 R HA -0.042 4.298 4.340 0.000 0.000 0.224 275 R C 1.666 178.114 176.300 0.247 0.000 1.101 275 R CA 0.765 56.859 56.100 -0.010 0.000 0.995 275 R CB 0.151 30.276 30.300 -0.292 0.000 0.870 275 R HN 0.077 nan 8.270 nan 0.000 0.463 276 M N -0.769 119.060 119.600 0.382 0.000 2.561 276 M HA 0.210 4.690 4.480 0.000 0.000 0.238 276 M C 0.788 177.234 176.300 0.243 0.000 1.131 276 M CA 0.726 56.267 55.300 0.401 0.000 1.046 276 M CB 0.218 32.999 32.600 0.301 0.000 1.532 276 M HN 0.373 nan 8.290 nan 0.000 0.497 277 G N 1.734 110.637 108.800 0.172 0.000 2.160 277 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 277 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 277 G C 0.142 175.102 174.900 0.101 0.000 1.022 277 G CA -0.205 44.965 45.100 0.116 0.000 0.741 277 G HN 0.509 nan 8.290 nan 0.000 0.508 278 I N 2.374 123.008 120.570 0.107 0.000 2.268 278 I HA 0.269 4.439 4.170 0.000 0.000 0.290 278 I C 0.251 176.408 176.117 0.067 0.000 1.125 278 I CA -0.725 60.629 61.300 0.089 0.000 1.236 278 I CB 0.109 38.172 38.000 0.104 0.000 1.469 278 I HN 0.292 nan 8.210 nan 0.000 0.512 279 D N 3.320 123.752 120.400 0.053 0.000 2.388 279 D HA 0.127 4.767 4.640 0.000 0.000 0.254 279 D C 0.722 177.041 176.300 0.031 0.000 1.111 279 D CA -0.795 53.227 54.000 0.038 0.000 0.993 279 D CB 0.499 41.318 40.800 0.030 0.000 1.118 279 D HN 0.155 nan 8.370 nan 0.000 0.502 280 N N 0.049 118.763 118.700 0.023 0.000 2.651 280 N HA -0.150 4.591 4.740 0.000 0.000 0.193 280 N C 0.303 175.822 175.510 0.016 0.000 1.149 280 N CA 0.533 53.593 53.050 0.017 0.000 0.933 280 N CB -0.115 38.378 38.487 0.011 0.000 0.974 280 N HN 0.504 nan 8.380 nan 0.000 0.448 281 D N -0.058 120.354 120.400 0.020 0.000 2.346 281 D HA -0.014 4.626 4.640 0.000 0.000 0.206 281 D C 0.280 176.593 176.300 0.021 0.000 1.001 281 D CA 0.322 54.333 54.000 0.018 0.000 0.871 281 D CB 0.355 41.167 40.800 0.019 0.000 0.943 281 D HN 0.015 nan 8.370 nan 0.000 0.518 282 T N -0.843 113.727 114.554 0.027 0.000 2.927 282 T HA 0.161 4.511 4.350 0.000 0.000 0.281 282 T C 0.988 175.703 174.700 0.025 0.000 0.998 282 T CA -0.487 61.631 62.100 0.030 0.000 1.019 282 T CB 1.565 70.458 68.868 0.043 0.000 1.061 282 T HN 0.052 nan 8.240 nan 0.000 0.518 283 E N 1.859 122.073 120.200 0.024 0.000 2.072 283 E HA -0.067 4.283 4.350 0.000 0.000 0.191 283 E C 1.984 178.598 176.600 0.022 0.000 0.985 283 E CA 0.904 57.314 56.400 0.017 0.000 0.801 283 E CB -0.156 29.553 29.700 0.014 0.000 0.750 283 E HN 0.700 nan 8.360 nan 0.000 0.452 284 L N 1.409 122.656 121.223 0.041 0.000 2.187 284 L HA -0.180 4.160 4.340 0.000 0.000 0.213 284 L C 2.722 179.621 176.870 0.048 0.000 1.100 284 L CA 1.393 56.267 54.840 0.057 0.000 0.765 284 L CB -0.443 41.665 42.059 0.081 0.000 0.904 284 L HN 0.308 nan 8.230 nan 0.000 0.437 285 S N -0.354 115.369 115.700 0.040 0.000 2.400 285 S HA -0.263 4.207 4.470 0.000 0.000 0.232 285 S C 1.881 176.488 174.600 0.011 0.000 1.025 285 S CA 1.441 59.661 58.200 0.032 0.000 0.993 285 S CB -0.250 62.967 63.200 0.028 0.000 0.808 285 S HN 0.230 nan 8.310 nan 0.000 0.478 286 K N 1.313 121.711 120.400 -0.003 0.000 2.404 286 K HA 0.215 4.535 4.320 0.000 0.000 0.194 286 K C 1.647 178.211 176.600 -0.061 0.000 1.023 286 K CA 0.390 56.660 56.287 -0.029 0.000 1.094 286 K CB -0.132 32.351 32.500 -0.028 0.000 0.841 286 K HN 0.555 nan 8.250 nan 0.000 0.523 287 Q N 0.254 120.031 119.800 -0.039 0.000 2.280 287 Q HA 0.160 4.500 4.340 0.000 0.000 0.201 287 Q C -0.406 175.543 176.000 -0.085 0.000 0.890 287 Q CA -0.160 55.603 55.803 -0.066 0.000 0.947 287 Q CB 0.547 29.294 28.738 0.015 0.000 1.081 287 Q HN 0.146 nan 8.270 nan 0.000 0.502 288 I N 1.070 121.608 120.570 -0.053 0.000 2.416 288 I HA 0.105 4.275 4.170 0.000 0.000 0.288 288 I C -0.028 176.058 176.117 -0.052 0.000 1.051 288 I CA -0.321 60.988 61.300 0.014 0.000 1.375 288 I CB -0.230 37.806 38.000 0.060 0.000 1.407 288 I HN -0.007 nan 8.210 nan 0.000 0.516 289 F N 6.110 126.116 119.950 0.093 0.000 2.405 289 F HA 0.328 4.855 4.527 -0.000 0.000 0.358 289 F C 1.139 176.964 175.800 0.040 0.000 1.151 289 F CA -0.310 57.726 58.000 0.061 0.000 1.161 289 F CB 0.264 39.295 39.000 0.052 0.000 1.245 289 F HN 0.307 nan 8.300 nan 0.000 0.545 290 R N 2.059 122.667 120.500 0.180 0.000 2.490 290 R HA 0.655 4.995 4.340 0.000 0.000 0.278 290 R C -1.044 175.330 176.300 0.124 0.000 1.069 290 R CA -0.689 55.488 56.100 0.129 0.000 1.080 290 R CB 1.468 31.817 30.300 0.081 0.000 1.030 290 R HN 0.292 nan 8.270 nan 0.000 0.491 291 V N 3.424 123.412 119.914 0.123 0.000 2.577 291 V HA 0.180 4.300 4.120 0.000 0.000 0.303 291 V C -0.206 175.977 176.094 0.148 0.000 1.042 291 V CA -0.718 61.645 62.300 0.106 0.000 0.872 291 V CB 1.612 33.477 31.823 0.070 0.000 0.998 291 V HN 0.876 nan 8.190 nan 0.000 0.423 292 D N 2.447 122.910 120.400 0.106 0.000 3.395 292 D HA -0.222 4.418 4.640 0.000 0.000 0.238 292 D C 0.984 177.345 176.300 0.101 0.000 1.741 292 D CA 1.301 55.372 54.000 0.119 0.000 1.135 292 D CB -0.125 40.801 40.800 0.210 0.000 0.767 292 D HN 0.698 nan 8.370 nan 0.000 0.934 293 K N 0.225 120.679 120.400 0.089 0.000 2.348 293 K HA 0.236 4.556 4.320 0.000 0.000 0.194 293 K C 0.916 177.499 176.600 -0.029 0.000 1.052 293 K CA 0.811 57.115 56.287 0.029 0.000 1.004 293 K CB 0.276 32.785 32.500 0.016 0.000 0.873 293 K HN 0.299 nan 8.250 nan 0.000 0.523 294 N N -0.495 118.161 118.700 -0.073 0.000 2.171 294 N HA 0.139 4.879 4.740 0.000 0.000 0.212 294 N C -0.789 174.296 175.510 -0.707 0.000 1.184 294 N CA 0.162 52.980 53.050 -0.386 0.000 0.888 294 N CB 0.747 38.902 38.487 -0.553 0.000 1.038 294 N HN -0.018 nan 8.380 nan 0.000 0.517 295 F N 0.559 120.494 119.950 -0.025 0.000 2.664 295 F HA 0.625 5.151 4.527 -0.000 0.000 0.329 295 F C 0.465 176.261 175.800 -0.006 0.000 1.090 295 F CA -1.080 56.901 58.000 -0.033 0.000 0.978 295 F CB 1.484 40.458 39.000 -0.045 0.000 1.378 295 F HN -0.030 nan 8.300 nan 0.000 0.495 296 C N -0.284 119.150 119.300 0.224 0.000 3.306 296 C HA 0.769 5.229 4.460 0.000 0.000 0.335 296 C C -1.742 173.325 174.990 0.127 0.000 1.382 296 C CA -1.170 57.941 59.018 0.155 0.000 1.254 296 C CB 0.696 28.519 27.740 0.138 0.000 1.555 296 C HN 0.649 nan 8.230 nan 0.000 0.463 297 L N 2.645 123.935 121.223 0.111 0.000 2.290 297 L HA 0.496 4.836 4.340 0.000 0.000 0.284 297 L C 1.009 177.993 176.870 0.189 0.000 1.078 297 L CA 0.241 55.113 54.840 0.054 0.000 0.815 297 L CB 0.564 42.535 42.059 -0.147 0.000 1.162 297 L HN 0.917 nan 8.230 nan 0.000 0.435 298 R N 4.977 125.585 120.500 0.179 0.000 2.504 298 R HA 0.071 4.411 4.340 0.000 0.000 0.291 298 R C -2.013 174.400 176.300 0.188 0.000 0.974 298 R CA -0.553 55.652 56.100 0.176 0.000 1.077 298 R CB -0.199 30.180 30.300 0.131 0.000 0.926 298 R HN 0.434 nan 8.270 nan 0.000 0.407 299 P HA 0.013 nan 4.420 nan 0.000 0.257 299 P C -0.194 177.194 177.300 0.147 0.000 1.241 299 P CA 0.593 63.813 63.100 0.200 0.000 0.816 299 P CB 0.411 32.245 31.700 0.223 0.000 1.150 300 M N -3.710 115.944 119.600 0.091 0.000 2.949 300 M HA 0.319 4.799 4.480 0.000 0.000 0.270 300 M C -1.046 175.258 176.300 0.007 0.000 1.221 300 M CA -0.831 54.499 55.300 0.050 0.000 0.818 300 M CB 1.077 33.715 32.600 0.062 0.000 1.635 300 M HN -0.430 nan 8.290 nan 0.000 0.492 301 L N 1.347 122.546 121.223 -0.038 0.000 2.463 301 L HA 0.378 4.718 4.340 0.000 0.000 0.219 301 L C 2.640 179.427 176.870 -0.139 0.000 1.088 301 L CA 2.040 56.838 54.840 -0.070 0.000 0.849 301 L CB -1.177 40.830 42.059 -0.086 0.000 1.012 301 L HN 1.013 nan 8.230 nan 0.000 0.468 302 A N 1.387 124.089 122.820 -0.197 0.000 1.896 302 A HA -0.217 4.103 4.320 0.000 0.000 0.220 302 A C -0.036 177.261 177.584 -0.477 0.000 1.206 302 A CA 2.455 54.262 52.037 -0.383 0.000 0.647 302 A CB -2.086 16.706 19.000 -0.347 0.000 0.828 302 A HN 0.353 nan 8.150 nan 0.000 0.455 303 P HA -0.202 nan 4.420 nan 0.000 0.215 303 P C 0.828 177.878 177.300 -0.417 0.000 1.157 303 P CA 1.903 64.600 63.100 -0.671 0.000 0.874 303 P CB -0.479 31.076 31.700 -0.242 0.000 0.790 304 N N -0.479 118.167 118.700 -0.091 0.000 2.188 304 N HA -0.049 4.691 4.740 0.000 0.000 0.184 304 N C 1.968 177.515 175.510 0.061 0.000 1.018 304 N CA 0.530 53.625 53.050 0.075 0.000 0.858 304 N CB -0.431 38.146 38.487 0.149 0.000 0.989 304 N HN 0.114 nan 8.380 nan 0.000 0.426 305 L N -0.405 120.764 121.223 -0.090 0.000 2.109 305 L HA -0.134 4.206 4.340 0.000 0.000 0.207 305 L C 1.834 178.612 176.870 -0.152 0.000 1.086 305 L CA 0.977 55.749 54.840 -0.112 0.000 0.760 305 L CB -0.482 41.434 42.059 -0.239 0.000 0.910 305 L HN 0.278 nan 8.230 nan 0.000 0.437 306 Y N 0.686 120.761 120.300 -0.374 0.000 2.128 306 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 306 Y C 2.655 178.457 175.900 -0.163 0.000 1.154 306 Y CA 1.147 58.998 58.100 -0.416 0.000 1.149 306 Y CB -0.031 37.927 38.460 -0.837 0.000 0.976 306 Y HN 0.292 nan 8.280 nan 0.000 0.505 307 N N -0.631 118.107 118.700 0.062 0.000 2.120 307 N HA -0.216 4.524 4.740 0.000 0.000 0.188 307 N C 1.532 177.028 175.510 -0.024 0.000 1.024 307 N CA 1.524 54.607 53.050 0.054 0.000 0.852 307 N CB -0.791 37.717 38.487 0.035 0.000 1.003 307 N HN 0.407 nan 8.380 nan 0.000 0.424 308 Y N 1.214 121.513 120.300 -0.001 0.000 2.242 308 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 308 Y C 2.288 178.184 175.900 -0.007 0.000 1.137 308 Y CA 0.696 58.791 58.100 -0.007 0.000 1.181 308 Y CB -0.198 38.243 38.460 -0.032 0.000 0.989 308 Y HN -0.011 nan 8.280 nan 0.000 0.527 309 L N -0.495 120.799 121.223 0.119 0.000 2.012 309 L HA -0.276 4.064 4.340 0.000 0.000 0.210 309 L C 2.642 179.549 176.870 0.061 0.000 1.073 309 L CA 1.614 56.493 54.840 0.066 0.000 0.748 309 L CB -0.508 41.550 42.059 -0.001 0.000 0.891 309 L HN 0.144 nan 8.230 nan 0.000 0.431 310 R N 0.623 121.157 120.500 0.058 0.000 2.070 310 R HA -0.179 4.161 4.340 0.000 0.000 0.233 310 R C 2.350 178.663 176.300 0.023 0.000 1.137 310 R CA 1.609 57.735 56.100 0.043 0.000 0.945 310 R CB -0.031 30.297 30.300 0.046 0.000 0.845 310 R HN 0.271 nan 8.270 nan 0.000 0.430 311 K N 0.321 120.720 120.400 -0.002 0.000 2.057 311 K HA -0.100 4.220 4.320 0.000 0.000 0.206 311 K C 2.153 178.761 176.600 0.014 0.000 1.050 311 K CA 1.387 57.661 56.287 -0.022 0.000 0.935 311 K CB -0.155 32.285 32.500 -0.101 0.000 0.715 311 K HN 0.227 nan 8.250 nan 0.000 0.439 312 L N 0.956 122.210 121.223 0.052 0.000 2.201 312 L HA -0.178 4.162 4.340 0.000 0.000 0.212 312 L C 1.982 178.883 176.870 0.051 0.000 1.105 312 L CA 0.888 55.773 54.840 0.074 0.000 0.775 312 L CB -0.415 41.715 42.059 0.120 0.000 0.913 312 L HN 0.192 nan 8.230 nan 0.000 0.440 313 D N 0.486 120.913 120.400 0.045 0.000 2.265 313 D HA -0.177 4.463 4.640 0.000 0.000 0.208 313 D C 2.148 178.466 176.300 0.030 0.000 0.977 313 D CA 1.069 55.092 54.000 0.038 0.000 0.871 313 D CB 0.162 40.986 40.800 0.040 0.000 0.925 313 D HN 0.177 nan 8.370 nan 0.000 0.485 314 R N -0.876 119.639 120.500 0.025 0.000 2.299 314 R HA 0.249 4.589 4.340 0.000 0.000 0.197 314 R C 1.334 177.646 176.300 0.020 0.000 0.971 314 R CA 0.804 56.915 56.100 0.019 0.000 1.030 314 R CB 0.405 30.712 30.300 0.013 0.000 0.932 314 R HN 0.123 nan 8.270 nan 0.000 0.477 315 A N -0.055 122.780 122.820 0.025 0.000 2.140 315 A HA 0.295 4.615 4.320 0.000 0.000 0.199 315 A C 0.489 178.088 177.584 0.024 0.000 1.416 315 A CA -0.246 51.806 52.037 0.024 0.000 1.018 315 A CB 0.647 19.664 19.000 0.028 0.000 1.117 315 A HN 0.009 nan 8.150 nan 0.000 0.480 316 L N 1.984 123.223 121.223 0.027 0.000 2.344 316 L HA 0.419 4.759 4.340 0.000 0.000 0.272 316 L C -2.148 174.732 176.870 0.017 0.000 1.035 316 L CA -2.157 52.696 54.840 0.022 0.000 0.807 316 L CB 1.152 43.227 42.059 0.027 0.000 1.237 316 L HN 0.153 nan 8.230 nan 0.000 0.442 317 P HA 0.031 nan 4.420 nan 0.000 0.274 317 P C -1.122 176.180 177.300 0.003 0.000 1.231 317 P CA -0.365 62.738 63.100 0.006 0.000 0.790 317 P CB 0.944 32.644 31.700 0.000 0.000 0.951 318 D N 2.387 122.791 120.400 0.007 0.000 2.350 318 D HA 0.166 4.806 4.640 0.000 0.000 0.249 318 D C -1.854 174.443 176.300 -0.005 0.000 1.119 318 D CA -1.168 52.837 54.000 0.008 0.000 0.886 318 D CB 0.629 41.440 40.800 0.018 0.000 1.195 318 D HN 0.246 nan 8.370 nan 0.000 0.437 319 P HA 0.378 nan 4.420 nan 0.000 0.282 319 P C -0.362 176.924 177.300 -0.024 0.000 1.259 319 P CA -0.595 62.502 63.100 -0.006 0.000 0.826 319 P CB 1.313 33.008 31.700 -0.008 0.000 1.064 320 I N 1.599 122.169 120.570 0.001 0.000 2.315 320 I HA 0.232 4.402 4.170 0.000 0.000 0.291 320 I C 0.543 176.647 176.117 -0.021 0.000 1.006 320 I CA -0.418 60.882 61.300 -0.001 0.000 1.265 320 I CB 0.657 38.678 38.000 0.036 0.000 1.387 320 I HN 0.161 nan 8.210 nan 0.000 0.475 321 K N 8.445 128.790 120.400 -0.092 0.000 2.413 321 K HA 0.697 5.017 4.320 0.000 0.000 0.257 321 K C -0.823 175.822 176.600 0.076 0.000 0.946 321 K CA -0.477 55.694 56.287 -0.193 0.000 0.823 321 K CB 2.246 34.264 32.500 -0.804 0.000 1.109 321 K HN 0.561 nan 8.250 nan 0.000 0.427 322 I N -0.732 120.035 120.570 0.329 0.000 3.095 322 I HA 0.757 4.927 4.170 0.000 0.000 0.310 322 I C -1.308 175.074 176.117 0.442 0.000 1.196 322 I CA -1.285 60.204 61.300 0.314 0.000 0.985 322 I CB 1.913 39.947 38.000 0.056 0.000 1.250 322 I HN 0.557 nan 8.210 nan 0.000 0.446 323 F N 0.495 120.466 119.950 0.036 0.000 2.693 323 F HA 0.815 5.342 4.527 0.000 0.000 0.309 323 F C -1.423 174.296 175.800 -0.135 0.000 1.129 323 F CA -0.649 57.285 58.000 -0.110 0.000 0.948 323 F CB 1.481 40.284 39.000 -0.329 0.000 1.315 323 F HN 0.854 nan 8.300 nan 0.000 0.447 324 E N 2.091 122.152 120.200 -0.231 0.000 2.356 324 E HA 0.721 5.071 4.350 0.000 0.000 0.275 324 E C -2.063 174.493 176.600 -0.072 0.000 0.904 324 E CA -0.822 55.401 56.400 -0.295 0.000 0.757 324 E CB 2.639 32.199 29.700 -0.233 0.000 1.232 324 E HN 0.775 nan 8.360 nan 0.000 0.442 325 I N 2.931 123.472 120.570 -0.049 0.000 2.466 325 I HA 0.745 4.915 4.170 0.000 0.000 0.289 325 I C 0.072 176.183 176.117 -0.010 0.000 1.026 325 I CA -0.548 60.771 61.300 0.031 0.000 1.078 325 I CB 2.030 40.099 38.000 0.116 0.000 1.249 325 I HN 0.678 nan 8.210 nan 0.000 0.429 326 G N 5.516 114.303 108.800 -0.022 0.000 2.356 326 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 326 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 326 G C -3.380 171.462 174.900 -0.097 0.000 1.423 326 G CA -0.917 44.159 45.100 -0.040 0.000 0.806 326 G HN 0.212 nan 8.290 nan 0.000 0.527 327 P HA 0.432 nan 4.420 nan 0.000 0.265 327 P C -0.425 176.684 177.300 -0.318 0.000 1.193 327 P CA -0.060 62.908 63.100 -0.220 0.000 0.765 327 P CB 0.755 32.440 31.700 -0.026 0.000 0.823 328 C N 3.098 121.934 119.300 -0.773 0.000 2.898 328 C HA 0.593 5.053 4.460 0.000 0.000 0.304 328 C C -1.146 173.173 174.990 -1.119 0.000 1.237 328 C CA -0.287 58.266 59.018 -0.774 0.000 1.529 328 C CB 1.018 28.181 27.740 -0.961 0.000 2.021 328 C HN 0.496 nan 8.230 nan 0.000 0.474 329 Y N 1.029 121.222 120.300 -0.178 0.000 2.406 329 Y HA 0.725 5.275 4.550 0.000 0.000 0.340 329 Y C 0.240 176.408 175.900 0.447 0.000 0.975 329 Y CA -0.703 57.484 58.100 0.146 0.000 1.056 329 Y CB 1.291 39.795 38.460 0.074 0.000 1.210 329 Y HN 0.461 nan 8.280 nan 0.000 0.448 330 R N 1.953 122.888 120.500 0.725 0.000 2.535 330 R HA 0.355 4.695 4.340 0.000 0.000 0.274 330 R C -1.329 175.232 176.300 0.436 0.000 1.090 330 R CA -1.138 55.278 56.100 0.526 0.000 0.930 330 R CB 2.439 32.992 30.300 0.422 0.000 1.223 330 R HN 0.570 nan 8.270 nan 0.000 0.441 331 K N 2.520 122.943 120.400 0.037 0.000 2.416 331 K HA 0.108 4.428 4.320 0.000 0.000 0.283 331 K C -0.113 176.499 176.600 0.020 0.000 1.037 331 K CA 0.210 56.446 56.287 -0.085 0.000 0.995 331 K CB 0.621 32.892 32.500 -0.381 0.000 0.938 331 K HN 0.368 nan 8.250 nan 0.000 0.475 332 E N 0.977 121.211 120.200 0.056 0.000 2.369 332 E HA 0.176 4.526 4.350 0.000 0.000 0.270 332 E C -0.127 176.455 176.600 -0.030 0.000 0.909 332 E CA -0.535 55.855 56.400 -0.018 0.000 0.775 332 E CB 2.079 31.777 29.700 -0.004 0.000 1.270 332 E HN 0.381 nan 8.360 nan 0.000 0.445 333 S N 0.343 115.988 115.700 -0.091 0.000 2.427 333 S HA -0.040 4.430 4.470 0.000 0.000 0.224 333 S C 0.510 175.078 174.600 -0.053 0.000 1.047 333 S CA 0.328 58.492 58.200 -0.061 0.000 0.953 333 S CB 0.086 63.243 63.200 -0.072 0.000 0.824 333 S HN 0.567 nan 8.310 nan 0.000 0.502 334 D N 0.267 120.597 120.400 -0.116 0.000 2.357 334 D HA 0.434 5.074 4.640 0.000 0.000 0.242 334 D C 0.702 177.024 176.300 0.037 0.000 1.153 334 D CA 0.371 54.343 54.000 -0.047 0.000 0.918 334 D CB 0.904 41.660 40.800 -0.074 0.000 1.181 334 D HN 0.186 nan 8.370 nan 0.000 0.435 335 G N 1.278 110.120 108.800 0.070 0.000 3.581 335 G HA2 -0.006 3.954 3.960 0.000 0.000 0.248 335 G HA3 -0.006 3.954 3.960 0.000 0.000 0.248 335 G C 0.862 175.807 174.900 0.075 0.000 1.037 335 G CA -0.325 44.823 45.100 0.081 0.000 0.902 335 G HN 0.306 nan 8.290 nan 0.000 0.512 336 K N 0.495 120.945 120.400 0.083 0.000 2.202 336 K HA 0.208 4.528 4.320 0.000 0.000 0.201 336 K C 1.226 177.857 176.600 0.052 0.000 1.051 336 K CA 0.691 57.015 56.287 0.061 0.000 0.977 336 K CB 0.514 33.048 32.500 0.057 0.000 0.792 336 K HN 0.172 nan 8.250 nan 0.000 0.469 337 E N -0.475 119.773 120.200 0.080 0.000 2.601 337 E HA 0.124 4.474 4.350 0.000 0.000 0.219 337 E C -0.762 175.711 176.600 -0.213 0.000 0.964 337 E CA 0.118 56.494 56.400 -0.041 0.000 1.050 337 E CB 0.559 30.226 29.700 -0.055 0.000 1.068 337 E HN 0.227 nan 8.360 nan 0.000 0.496 338 H N -1.146 117.894 119.070 -0.050 0.000 2.679 338 H HA 0.622 5.178 4.556 -0.000 0.000 0.367 338 H C -0.771 174.536 175.328 -0.035 0.000 1.162 338 H CA -0.595 55.402 56.048 -0.085 0.000 1.181 338 H CB 1.529 31.246 29.762 -0.075 0.000 1.693 338 H HN -0.124 nan 8.280 nan 0.000 0.538 339 L N 1.061 122.330 121.223 0.076 0.000 2.388 339 L HA 0.341 4.681 4.340 0.000 0.000 0.264 339 L C 0.854 177.855 176.870 0.218 0.000 0.998 339 L CA -0.584 54.334 54.840 0.131 0.000 0.817 339 L CB 2.496 44.631 42.059 0.127 0.000 1.338 339 L HN 0.712 nan 8.230 nan 0.000 0.414 340 E N 0.462 120.816 120.200 0.256 0.000 2.230 340 E HA -0.082 4.268 4.350 0.000 0.000 0.192 340 E C 0.070 176.873 176.600 0.338 0.000 0.987 340 E CA 0.561 57.189 56.400 0.380 0.000 0.841 340 E CB 0.549 30.505 29.700 0.427 0.000 0.783 340 E HN 0.474 nan 8.360 nan 0.000 0.481 341 E N 0.734 121.038 120.200 0.172 0.000 2.102 341 E HA 0.250 4.600 4.350 0.000 0.000 0.263 341 E C -0.986 175.602 176.600 -0.021 0.000 0.894 341 E CA -0.508 55.806 56.400 -0.143 0.000 0.746 341 E CB 0.459 30.142 29.700 -0.028 0.000 1.129 341 E HN -0.076 nan 8.360 nan 0.000 0.416 342 F N 0.601 120.357 119.950 -0.324 0.000 2.764 342 F HA 0.731 5.259 4.527 0.001 0.000 0.347 342 F C -0.860 174.841 175.800 -0.165 0.000 1.151 342 F CA -1.138 56.764 58.000 -0.165 0.000 1.021 342 F CB 1.208 40.162 39.000 -0.077 0.000 1.438 342 F HN 0.003 nan 8.300 nan 0.000 0.516 343 T N 2.880 117.467 114.554 0.055 0.000 2.841 343 T HA 0.530 4.880 4.350 0.000 0.000 0.285 343 T C -0.629 174.129 174.700 0.097 0.000 0.991 343 T CA -0.548 61.532 62.100 -0.035 0.000 0.966 343 T CB 1.279 70.168 68.868 0.034 0.000 0.962 343 T HN 0.441 nan 8.240 nan 0.000 0.438 344 M N 3.238 122.837 119.600 -0.001 0.000 2.508 344 M HA 0.554 5.034 4.480 0.000 0.000 0.327 344 M C -0.924 175.423 176.300 0.077 0.000 1.160 344 M CA -1.068 54.286 55.300 0.090 0.000 0.980 344 M CB 1.815 34.434 32.600 0.031 0.000 1.693 344 M HN 0.559 nan 8.290 nan 0.000 0.452 345 L N 3.582 124.882 121.223 0.128 0.000 2.333 345 L HA 0.601 4.941 4.340 0.000 0.000 0.280 345 L C -1.378 175.519 176.870 0.045 0.000 1.004 345 L CA 0.006 54.898 54.840 0.086 0.000 0.820 345 L CB 1.442 43.556 42.059 0.092 0.000 1.247 345 L HN 0.765 nan 8.230 nan 0.000 0.416 346 N N 3.862 122.538 118.700 -0.039 0.000 2.430 346 N HA 0.670 5.410 4.740 0.000 0.000 0.290 346 N C -1.540 173.886 175.510 -0.140 0.000 1.063 346 N CA -0.495 52.477 53.050 -0.130 0.000 0.883 346 N CB 1.200 39.608 38.487 -0.132 0.000 1.465 346 N HN 0.547 nan 8.380 nan 0.000 0.493 347 F N 1.448 121.253 119.950 -0.241 0.000 2.561 347 F HA 0.891 5.418 4.527 -0.000 0.000 0.321 347 F C -0.553 175.245 175.800 -0.004 0.000 1.065 347 F CA -1.133 56.707 58.000 -0.268 0.000 0.934 347 F CB 0.788 39.269 39.000 -0.866 0.000 1.215 347 F HN 0.495 nan 8.300 nan 0.000 0.471 348 C N 0.987 120.526 119.300 0.398 0.000 3.285 348 C HA 0.777 5.237 4.460 0.000 0.000 0.325 348 C C -1.288 173.975 174.990 0.456 0.000 1.304 348 C CA -0.726 58.510 59.018 0.362 0.000 1.319 348 C CB 1.237 29.039 27.740 0.104 0.000 1.640 348 C HN 1.215 nan 8.230 nan 0.000 0.477 349 Q N 1.429 121.465 119.800 0.393 0.000 2.372 349 Q HA 0.771 5.111 4.340 0.000 0.000 0.273 349 Q C -1.584 174.568 176.000 0.254 0.000 1.078 349 Q CA -0.530 55.427 55.803 0.256 0.000 0.806 349 Q CB 2.167 31.041 28.738 0.227 0.000 1.332 349 Q HN 0.940 nan 8.270 nan 0.000 0.435 350 M N 3.563 123.267 119.600 0.172 0.000 2.327 350 M HA 0.664 5.145 4.480 0.000 0.000 0.298 350 M C -0.406 175.970 176.300 0.126 0.000 1.065 350 M CA 0.381 55.798 55.300 0.194 0.000 0.916 350 M CB 1.778 34.470 32.600 0.154 0.000 1.630 350 M HN 0.908 nan 8.290 nan 0.000 0.442 351 G N 2.099 110.977 108.800 0.131 0.000 2.456 351 G HA2 -0.131 3.829 3.960 0.000 0.000 0.204 351 G HA3 -0.131 3.829 3.960 0.000 0.000 0.204 351 G C -1.057 173.887 174.900 0.072 0.000 1.193 351 G CA -0.325 44.827 45.100 0.087 0.000 1.220 351 G HN 0.770 nan 8.290 nan 0.000 0.565 352 S N 0.930 116.659 115.700 0.049 0.000 2.585 352 S HA 0.458 4.928 4.470 0.000 0.000 0.273 352 S C 1.464 176.088 174.600 0.040 0.000 1.339 352 S CA 1.541 59.763 58.200 0.038 0.000 1.028 352 S CB 0.830 64.044 63.200 0.024 0.000 0.906 352 S HN 2.607 nan 8.310 nan 0.000 0.528 353 G N 0.363 109.185 108.800 0.037 0.000 2.166 353 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 353 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 353 G C 0.225 175.160 174.900 0.058 0.000 0.986 353 G CA 0.115 45.240 45.100 0.041 0.000 0.683 353 G HN 0.781 nan 8.290 nan 0.000 0.527 354 C N 2.710 122.046 119.300 0.060 0.000 2.861 354 C HA 0.594 5.054 4.460 0.000 0.000 0.542 354 C C 1.374 176.379 174.990 0.025 0.000 1.074 354 C CA 0.029 59.086 59.018 0.064 0.000 1.232 354 C CB -1.996 25.793 27.740 0.081 0.000 1.433 354 C HN 0.758 nan 8.230 nan 0.000 0.606 355 T N -1.947 112.628 114.554 0.035 0.000 2.952 355 T HA 0.363 4.713 4.350 0.000 0.000 0.286 355 T C 1.051 175.765 174.700 0.024 0.000 1.024 355 T CA -0.740 61.370 62.100 0.018 0.000 1.029 355 T CB 1.324 70.207 68.868 0.026 0.000 1.094 355 T HN 0.488 nan 8.240 nan 0.000 0.515 356 R N 0.234 120.740 120.500 0.010 0.000 2.096 356 R HA -0.101 4.239 4.340 0.000 0.000 0.235 356 R C 2.213 178.543 176.300 0.051 0.000 1.127 356 R CA 1.782 57.894 56.100 0.020 0.000 0.968 356 R CB -0.298 30.006 30.300 0.006 0.000 0.861 356 R HN 0.922 nan 8.270 nan 0.000 0.440 357 E N 0.290 120.519 120.200 0.048 0.000 2.051 357 E HA -0.224 4.126 4.350 0.000 0.000 0.192 357 E C 1.412 178.060 176.600 0.080 0.000 0.991 357 E CA 1.728 58.164 56.400 0.060 0.000 0.799 357 E CB -0.106 29.622 29.700 0.047 0.000 0.748 357 E HN 0.526 nan 8.360 nan 0.000 0.449 358 N N 0.081 118.829 118.700 0.081 0.000 2.120 358 N HA -0.166 4.574 4.740 0.000 0.000 0.188 358 N C 1.938 177.537 175.510 0.149 0.000 1.024 358 N CA 0.823 53.935 53.050 0.104 0.000 0.852 358 N CB -0.101 38.445 38.487 0.099 0.000 1.003 358 N HN 0.111 nan 8.380 nan 0.000 0.424 359 L N 1.974 123.291 121.223 0.157 0.000 2.017 359 L HA -0.147 4.193 4.340 0.000 0.000 0.208 359 L C 1.769 178.768 176.870 0.215 0.000 1.073 359 L CA 1.761 56.732 54.840 0.218 0.000 0.745 359 L CB -0.503 41.647 42.059 0.151 0.000 0.894 359 L HN 0.143 nan 8.230 nan 0.000 0.432 360 E N -1.179 119.115 120.200 0.158 0.000 2.153 360 E HA -0.205 4.145 4.350 0.000 0.000 0.194 360 E C 2.234 178.934 176.600 0.166 0.000 0.988 360 E CA 1.185 57.683 56.400 0.164 0.000 0.811 360 E CB -0.167 29.617 29.700 0.140 0.000 0.746 360 E HN 0.598 nan 8.360 nan 0.000 0.466 361 S N 0.571 116.357 115.700 0.143 0.000 2.383 361 S HA -0.102 4.368 4.470 0.000 0.000 0.227 361 S C 1.993 176.668 174.600 0.125 0.000 1.026 361 S CA 0.552 58.827 58.200 0.126 0.000 0.981 361 S CB -0.014 63.245 63.200 0.098 0.000 0.818 361 S HN 0.115 nan 8.310 nan 0.000 0.472 362 I N 2.076 122.729 120.570 0.140 0.000 2.202 362 I HA -0.102 4.068 4.170 0.000 0.000 0.242 362 I C 2.253 178.437 176.117 0.111 0.000 1.091 362 I CA 0.965 62.322 61.300 0.095 0.000 1.368 362 I CB -1.293 36.739 38.000 0.053 0.000 1.058 362 I HN 0.325 nan 8.210 nan 0.000 0.410 363 I N 1.077 121.767 120.570 0.199 0.000 2.163 363 I HA -0.256 3.914 4.170 0.000 0.000 0.243 363 I C 2.639 178.729 176.117 -0.045 0.000 1.085 363 I CA 1.609 63.024 61.300 0.192 0.000 1.347 363 I CB -1.796 36.328 38.000 0.206 0.000 1.044 363 I HN 0.218 nan 8.210 nan 0.000 0.408 364 T N 0.785 115.348 114.554 0.015 0.000 2.674 364 T HA -0.166 4.184 4.350 0.000 0.000 0.265 364 T C 1.540 176.285 174.700 0.076 0.000 1.039 364 T CA 1.670 63.826 62.100 0.093 0.000 1.150 364 T CB -0.287 68.748 68.868 0.278 0.000 0.864 364 T HN 0.261 nan 8.240 nan 0.000 0.427 365 D N 0.539 121.000 120.400 0.101 0.000 2.117 365 D HA -0.043 4.597 4.640 0.000 0.000 0.197 365 D C 1.680 178.000 176.300 0.033 0.000 0.987 365 D CA 0.590 54.667 54.000 0.128 0.000 0.829 365 D CB -0.496 40.419 40.800 0.192 0.000 0.961 365 D HN 0.286 nan 8.370 nan 0.000 0.460 366 F N 1.478 121.229 119.950 -0.331 0.000 2.046 366 F HA -0.139 4.388 4.527 0.001 0.000 0.297 366 F C 2.055 177.479 175.800 -0.627 0.000 1.123 366 F CA 1.317 58.735 58.000 -0.970 0.000 1.199 366 F CB -0.620 37.863 39.000 -0.861 0.000 0.972 366 F HN -0.104 nan 8.300 nan 0.000 0.474 367 L N -0.018 120.822 121.223 -0.639 0.000 2.141 367 L HA -0.209 4.131 4.340 0.000 0.000 0.209 367 L C 2.022 178.722 176.870 -0.285 0.000 1.094 367 L CA 1.636 56.110 54.840 -0.610 0.000 0.763 367 L CB -0.897 40.847 42.059 -0.524 0.000 0.908 367 L HN 0.259 nan 8.230 nan 0.000 0.437 368 N N -1.170 117.467 118.700 -0.104 0.000 2.270 368 N HA -0.205 4.535 4.740 0.000 0.000 0.181 368 N C 1.831 177.292 175.510 -0.082 0.000 1.016 368 N CA 0.559 53.599 53.050 -0.016 0.000 0.870 368 N CB -0.055 38.473 38.487 0.068 0.000 0.979 368 N HN 0.332 nan 8.380 nan 0.000 0.431 369 H N 1.061 119.990 119.070 -0.235 0.000 2.357 369 H HA 0.057 4.613 4.556 0.000 0.000 0.301 369 H C 1.779 176.930 175.328 -0.294 0.000 1.082 369 H CA 1.295 57.210 56.048 -0.222 0.000 1.342 369 H CB -0.083 29.525 29.762 -0.257 0.000 1.389 369 H HN 0.109 nan 8.280 nan 0.000 0.511 370 L N -0.898 120.044 121.223 -0.469 0.000 2.313 370 L HA 0.105 4.445 4.340 0.000 0.000 0.214 370 L C 1.340 177.982 176.870 -0.379 0.000 1.119 370 L CA 0.667 55.206 54.840 -0.502 0.000 0.809 370 L CB -0.185 41.489 42.059 -0.643 0.000 0.933 370 L HN 0.674 nan 8.230 nan 0.000 0.449 371 G N 1.343 109.969 108.800 -0.290 0.000 2.248 371 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 371 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 371 G C -0.192 174.601 174.900 -0.179 0.000 1.085 371 G CA -0.308 44.669 45.100 -0.206 0.000 0.845 371 G HN 0.265 nan 8.290 nan 0.000 0.494 372 I N 0.466 120.949 120.570 -0.145 0.000 2.418 372 I HA 0.283 4.453 4.170 0.000 0.000 0.287 372 I C -0.002 176.200 176.117 0.140 0.000 1.008 372 I CA -0.906 60.350 61.300 -0.073 0.000 1.104 372 I CB 1.630 39.529 38.000 -0.167 0.000 1.264 372 I HN 0.136 nan 8.210 nan 0.000 0.438 373 D N 6.313 126.830 120.400 0.196 0.000 2.382 373 D HA 0.444 5.084 4.640 0.000 0.000 0.245 373 D C -0.861 175.659 176.300 0.367 0.000 1.120 373 D CA 0.599 54.723 54.000 0.206 0.000 0.890 373 D CB 0.634 41.489 40.800 0.091 0.000 1.201 373 D HN 0.290 nan 8.370 nan 0.000 0.433 374 F N 0.092 120.077 119.950 0.057 0.000 2.779 374 F HA 0.689 5.216 4.527 0.001 0.000 0.316 374 F C -1.691 174.120 175.800 0.019 0.000 1.164 374 F CA -1.261 56.776 58.000 0.062 0.000 0.924 374 F CB 1.055 40.117 39.000 0.103 0.000 1.348 374 F HN 0.088 nan 8.300 nan 0.000 0.467 375 K N 1.570 122.048 120.400 0.128 0.000 2.535 375 K HA 0.599 4.919 4.320 0.000 0.000 0.251 375 K C -1.611 175.128 176.600 0.232 0.000 0.942 375 K CA -0.533 55.760 56.287 0.011 0.000 0.798 375 K CB 1.646 34.120 32.500 -0.042 0.000 1.267 375 K HN 0.745 nan 8.250 nan 0.000 0.434 376 I N 4.881 125.588 120.570 0.229 0.000 2.365 376 I HA 0.346 4.516 4.170 0.000 0.000 0.291 376 I C -0.065 176.111 176.117 0.098 0.000 1.004 376 I CA -1.120 60.304 61.300 0.206 0.000 1.311 376 I CB 1.157 39.292 38.000 0.225 0.000 1.401 376 I HN 0.363 nan 8.210 nan 0.000 0.491 377 V N 2.664 122.619 119.914 0.069 0.000 2.588 377 V HA 1.045 5.165 4.120 0.000 0.000 0.304 377 V C -0.131 175.977 176.094 0.023 0.000 1.042 377 V CA -0.112 62.209 62.300 0.036 0.000 0.877 377 V CB 1.187 33.024 31.823 0.024 0.000 0.996 377 V HN 0.985 nan 8.190 nan 0.000 0.425 378 G N 3.715 112.525 108.800 0.017 0.000 2.795 378 G HA2 0.663 4.623 3.960 0.000 0.000 0.127 378 G HA3 0.663 4.623 3.960 0.000 0.000 0.127 378 G C -1.360 173.543 174.900 0.006 0.000 1.203 378 G CA 0.518 45.623 45.100 0.009 0.000 1.145 378 G HN 1.278 nan 8.290 nan 0.000 0.580 386 D N 0.246 120.589 120.400 -0.094 0.000 2.348 386 D HA 0.540 5.180 4.640 0.000 0.000 0.253 386 D C -0.050 176.196 176.300 -0.089 0.000 1.161 386 D CA 0.576 54.529 54.000 -0.078 0.000 0.876 386 D CB 0.966 41.719 40.800 -0.079 0.000 1.160 386 D HN 0.276 nan 8.370 nan 0.000 0.459 387 T N 4.353 118.874 114.554 -0.055 0.000 2.848 387 T HA 0.583 4.933 4.350 0.000 0.000 0.285 387 T C -0.241 174.439 174.700 -0.034 0.000 0.995 387 T CA -0.714 61.356 62.100 -0.050 0.000 0.970 387 T CB 0.757 69.607 68.868 -0.030 0.000 0.976 387 T HN 0.271 nan 8.240 nan 0.000 0.441 388 L N 0.832 122.033 121.223 -0.037 0.000 2.350 388 L HA 0.867 5.207 4.340 0.000 0.000 0.260 388 L C -1.081 175.769 176.870 -0.034 0.000 1.015 388 L CA -1.263 53.565 54.840 -0.020 0.000 0.821 388 L CB 1.793 43.853 42.059 0.000 0.000 1.370 388 L HN 0.325 nan 8.230 nan 0.000 0.416 389 D N 0.824 121.213 120.400 -0.018 0.000 2.481 389 D HA 0.525 5.165 4.640 0.000 0.000 0.244 389 D C -0.896 175.403 176.300 -0.001 0.000 1.057 389 D CA -0.265 53.714 54.000 -0.035 0.000 0.848 389 D CB 3.119 43.905 40.800 -0.024 0.000 1.388 389 D HN 0.214 nan 8.370 nan 0.000 0.475 390 V N 3.359 123.252 119.914 -0.035 0.000 2.347 390 V HA 0.366 4.486 4.120 0.000 0.000 0.280 390 V C 0.092 176.230 176.094 0.073 0.000 1.021 390 V CA -0.533 61.799 62.300 0.054 0.000 0.847 390 V CB 0.900 32.714 31.823 -0.016 0.000 0.990 390 V HN 0.402 nan 8.190 nan 0.000 0.444 391 M N 3.914 123.597 119.600 0.138 0.000 2.508 391 M HA 0.488 4.968 4.480 0.000 0.000 0.327 391 M C -0.435 175.971 176.300 0.177 0.000 1.160 391 M CA -0.421 54.950 55.300 0.117 0.000 0.980 391 M CB 1.657 34.293 32.600 0.060 0.000 1.693 391 M HN 0.674 nan 8.290 nan 0.000 0.452 392 H N 1.048 120.156 119.070 0.063 0.000 2.792 392 H HA 0.433 4.990 4.556 0.000 0.000 0.298 392 H C 0.524 175.862 175.328 0.018 0.000 1.042 392 H CA 0.984 57.062 56.048 0.051 0.000 1.300 392 H CB 0.593 30.381 29.762 0.043 0.000 1.431 392 H HN 0.938 nan 8.280 nan 0.000 0.496 393 G N 5.270 113.937 108.800 -0.221 0.000 2.583 393 G HA2 -0.405 3.555 3.960 0.000 0.000 0.292 393 G HA3 -0.405 3.555 3.960 0.000 0.000 0.292 393 G C 0.576 175.458 174.900 -0.030 0.000 1.203 393 G CA 0.728 45.748 45.100 -0.132 0.000 0.987 393 G HN 0.688 nan 8.290 nan 0.000 0.554 394 D N 0.097 120.499 120.400 0.002 0.000 2.328 394 D HA 0.429 5.069 4.640 0.000 0.000 0.221 394 D C 0.824 177.142 176.300 0.030 0.000 1.072 394 D CA -0.009 54.000 54.000 0.014 0.000 0.850 394 D CB 0.410 41.217 40.800 0.012 0.000 0.922 394 D HN 0.496 nan 8.370 nan 0.000 0.516 395 L N 1.341 122.597 121.223 0.056 0.000 2.265 395 L HA 0.271 4.611 4.340 0.000 0.000 0.288 395 L C -0.187 176.707 176.870 0.041 0.000 1.058 395 L CA -0.687 54.182 54.840 0.049 0.000 0.809 395 L CB 1.115 43.221 42.059 0.078 0.000 1.179 395 L HN -0.004 nan 8.230 nan 0.000 0.429 396 E N 3.906 124.103 120.200 -0.006 0.000 2.166 396 E HA 0.054 4.404 4.350 0.000 0.000 0.279 396 E C 0.138 176.708 176.600 -0.050 0.000 1.095 396 E CA -0.438 55.945 56.400 -0.027 0.000 0.888 396 E CB 0.815 30.484 29.700 -0.051 0.000 1.041 396 E HN 0.723 nan 8.360 nan 0.000 0.414 397 L N 3.377 124.583 121.223 -0.029 0.000 2.249 397 L HA 0.145 4.486 4.340 0.000 0.000 0.207 397 L C 0.793 177.524 176.870 -0.232 0.000 1.090 397 L CA 0.878 55.709 54.840 -0.016 0.000 0.802 397 L CB -0.020 42.115 42.059 0.127 0.000 0.947 397 L HN 0.456 nan 8.230 nan 0.000 0.453 398 S N -2.374 113.094 115.700 -0.386 0.000 2.565 398 S HA 0.622 5.092 4.470 0.000 0.000 0.269 398 S C -1.083 173.301 174.600 -0.361 0.000 1.153 398 S CA -0.535 57.281 58.200 -0.639 0.000 0.835 398 S CB 1.422 63.637 63.200 -1.643 0.000 1.122 398 S HN -0.082 nan 8.310 nan 0.000 0.462 399 S N 1.217 116.735 115.700 -0.303 0.000 2.561 399 S HA 0.867 5.337 4.470 0.000 0.000 0.303 399 S C -0.689 173.800 174.600 -0.186 0.000 1.110 399 S CA -0.326 57.768 58.200 -0.177 0.000 1.034 399 S CB 1.396 64.533 63.200 -0.105 0.000 1.010 399 S HN 1.088 nan 8.310 nan 0.000 0.482 400 A N 2.151 124.887 122.820 -0.140 0.000 2.423 400 A HA 0.940 5.260 4.320 0.000 0.000 0.304 400 A C -0.803 176.718 177.584 -0.104 0.000 1.104 400 A CA -0.863 51.097 52.037 -0.130 0.000 0.757 400 A CB 1.562 20.502 19.000 -0.100 0.000 1.313 400 A HN 1.086 nan 8.150 nan 0.000 0.423 401 V N 0.629 120.461 119.914 -0.138 0.000 2.925 401 V HA 0.769 4.889 4.120 0.000 0.000 0.311 401 V C -1.464 174.381 176.094 -0.416 0.000 1.104 401 V CA -0.524 61.639 62.300 -0.228 0.000 0.954 401 V CB 2.002 33.712 31.823 -0.189 0.000 1.022 401 V HN 0.866 nan 8.190 nan 0.000 0.427 402 V N 6.187 125.866 119.914 -0.391 0.000 2.334 402 V HA 0.739 4.859 4.120 0.000 0.000 0.281 402 V C 1.060 176.796 176.094 -0.597 0.000 1.016 402 V CA 0.447 62.488 62.300 -0.432 0.000 0.832 402 V CB 0.695 32.389 31.823 -0.214 0.000 0.999 402 V HN 1.207 nan 8.190 nan 0.000 0.439 403 G N 6.138 114.289 108.800 -1.082 0.000 2.535 403 G HA2 0.572 4.532 3.960 0.000 0.000 0.282 403 G HA3 0.572 4.532 3.960 0.000 0.000 0.282 403 G C -2.434 172.224 174.900 -0.403 0.000 1.350 403 G CA -1.061 43.452 45.100 -0.978 0.000 1.039 403 G HN 0.559 nan 8.290 nan 0.000 0.509 404 P HA 0.385 nan 4.420 nan 0.000 0.276 404 P C -0.454 176.892 177.300 0.077 0.000 1.261 404 P CA -0.094 63.042 63.100 0.060 0.000 0.800 404 P CB 1.329 33.134 31.700 0.175 0.000 1.066 405 I N -4.919 115.804 120.570 0.254 0.000 2.969 405 I HA 0.457 4.627 4.170 0.000 0.000 0.307 405 I C -2.267 173.973 176.117 0.205 0.000 1.149 405 I CA -3.091 58.328 61.300 0.199 0.000 1.008 405 I CB 1.834 39.978 38.000 0.240 0.000 1.232 405 I HN -0.013 nan 8.210 nan 0.000 0.435 406 P HA -0.185 nan 4.420 nan 0.000 0.217 406 P C 1.709 179.081 177.300 0.121 0.000 1.151 406 P CA 1.057 64.223 63.100 0.110 0.000 0.849 406 P CB 0.135 31.883 31.700 0.080 0.000 0.787 407 L N 0.040 121.362 121.223 0.166 0.000 2.079 407 L HA -0.207 4.133 4.340 0.000 0.000 0.210 407 L C 1.427 178.379 176.870 0.137 0.000 1.081 407 L CA 2.006 56.952 54.840 0.176 0.000 0.752 407 L CB -1.370 40.846 42.059 0.261 0.000 0.896 407 L HN -0.101 nan 8.230 nan 0.000 0.433 408 D N -0.489 120.016 120.400 0.176 0.000 2.191 408 D HA -0.293 4.347 4.640 0.000 0.000 0.195 408 D C 2.228 178.531 176.300 0.004 0.000 1.003 408 D CA 1.546 55.596 54.000 0.083 0.000 0.867 408 D CB -0.266 40.685 40.800 0.253 0.000 0.926 408 D HN 0.421 nan 8.370 nan 0.000 0.450 409 R N 0.617 121.131 120.500 0.023 0.000 2.091 409 R HA -0.203 4.137 4.340 0.000 0.000 0.238 409 R C 1.950 178.185 176.300 -0.109 0.000 1.136 409 R CA 1.600 57.686 56.100 -0.023 0.000 0.959 409 R CB -0.076 30.218 30.300 -0.009 0.000 0.856 409 R HN -0.014 nan 8.270 nan 0.000 0.437 410 E N -0.544 119.552 120.200 -0.174 0.000 2.333 410 E HA -0.178 4.172 4.350 0.000 0.000 0.198 410 E C 0.486 176.695 176.600 -0.653 0.000 1.007 410 E CA 1.233 57.394 56.400 -0.398 0.000 0.845 410 E CB -0.132 29.281 29.700 -0.479 0.000 0.766 410 E HN 0.479 nan 8.360 nan 0.000 0.507 411 W N -0.659 120.420 121.300 -0.368 0.000 3.132 411 W HA 0.431 5.091 4.660 0.000 0.000 0.364 411 W C 1.029 177.396 176.519 -0.252 0.000 1.129 411 W CA 0.142 57.243 57.345 -0.407 0.000 1.815 411 W CB 0.450 29.420 29.460 -0.818 0.000 1.099 411 W HN 0.141 nan 8.180 nan 0.000 0.605 412 G N 1.144 109.911 108.800 -0.055 0.000 2.221 412 G HA2 -0.323 3.637 3.960 0.000 0.000 0.265 412 G HA3 -0.323 3.637 3.960 0.000 0.000 0.265 412 G C 0.585 175.498 174.900 0.021 0.000 1.041 412 G CA 0.496 45.584 45.100 -0.021 0.000 0.807 412 G HN 0.116 nan 8.290 nan 0.000 0.502 413 I N 0.210 120.801 120.570 0.035 0.000 2.558 413 I HA 0.196 4.366 4.170 0.000 0.000 0.229 413 I C 1.828 177.998 176.117 0.088 0.000 1.060 413 I CA 1.417 62.761 61.300 0.073 0.000 1.396 413 I CB -0.702 37.358 38.000 0.100 0.000 1.207 413 I HN 0.335 nan 8.210 nan 0.000 0.423 414 D N 0.507 120.975 120.400 0.113 0.000 3.068 414 D HA -0.186 4.454 4.640 0.000 0.000 0.218 414 D C -0.005 176.368 176.300 0.121 0.000 1.145 414 D CA 0.648 54.712 54.000 0.107 0.000 0.896 414 D CB -0.656 40.184 40.800 0.067 0.000 1.105 414 D HN 0.386 nan 8.370 nan 0.000 0.423 415 K N -0.127 120.375 120.400 0.170 0.000 2.482 415 K HA 0.506 4.826 4.320 0.000 0.000 0.257 415 K C -2.527 174.222 176.600 0.247 0.000 0.969 415 K CA -1.677 54.710 56.287 0.166 0.000 0.842 415 K CB 2.570 35.154 32.500 0.140 0.000 1.359 415 K HN -0.130 nan 8.250 nan 0.000 0.441 416 P HA 0.110 nan 4.420 nan 0.000 0.272 416 P C -0.929 176.540 177.300 0.283 0.000 1.223 416 P CA -0.071 63.128 63.100 0.165 0.000 0.784 416 P CB 0.468 32.213 31.700 0.074 0.000 0.923 417 W N 2.352 123.685 121.300 0.054 0.000 3.066 417 W HA 0.633 5.293 4.660 0.000 0.000 0.330 417 W C -2.003 174.543 176.519 0.045 0.000 1.253 417 W CA -1.186 56.190 57.345 0.051 0.000 1.187 417 W CB 0.308 29.794 29.460 0.043 0.000 1.434 417 W HN 0.335 nan 8.180 nan 0.000 0.572 418 I N 0.468 121.184 120.570 0.244 0.000 2.865 418 I HA 1.057 5.227 4.170 0.000 0.000 0.302 418 I C -0.221 176.078 176.117 0.304 0.000 1.140 418 I CA -1.100 60.229 61.300 0.049 0.000 1.021 418 I CB 2.260 40.313 38.000 0.089 0.000 1.233 418 I HN 0.775 nan 8.210 nan 0.000 0.427 419 G N 2.097 110.963 108.800 0.110 0.000 2.523 419 G HA2 0.807 4.767 3.960 0.000 0.000 0.291 419 G HA3 0.807 4.767 3.960 0.000 0.000 0.291 419 G C -2.178 172.520 174.900 -0.336 0.000 1.450 419 G CA -0.276 44.782 45.100 -0.070 0.000 0.790 419 G HN 1.237 nan 8.290 nan 0.000 0.496 420 A N -1.260 121.112 122.820 -0.747 0.000 2.604 420 A HA 0.934 5.254 4.320 0.000 0.000 0.295 420 A C -0.295 177.037 177.584 -0.421 0.000 1.067 420 A CA 0.044 51.764 52.037 -0.529 0.000 0.683 420 A CB 1.700 20.449 19.000 -0.418 0.000 1.281 420 A HN 2.178 nan 8.150 nan 0.000 0.407 421 G N 0.109 108.757 108.800 -0.254 0.000 2.544 421 G HA2 0.649 4.609 3.960 0.000 0.000 0.313 421 G HA3 0.649 4.609 3.960 0.000 0.000 0.313 421 G C -1.366 173.466 174.900 -0.113 0.000 1.316 421 G CA -0.342 44.695 45.100 -0.105 0.000 0.944 421 G HN 0.397 nan 8.290 nan 0.000 0.489 422 F N 0.858 120.816 119.950 0.012 0.000 2.532 422 F HA 0.613 5.140 4.527 -0.000 0.000 0.321 422 F C 0.798 176.660 175.800 0.104 0.000 1.089 422 F CA -0.683 57.364 58.000 0.080 0.000 0.926 422 F CB 2.744 41.847 39.000 0.172 0.000 1.168 422 F HN 0.583 nan 8.300 nan 0.000 0.459 423 G N 3.008 111.971 108.800 0.270 0.000 2.327 423 G HA2 0.420 4.380 3.960 0.000 0.000 0.302 423 G HA3 0.420 4.380 3.960 0.000 0.000 0.302 423 G C 0.455 175.485 174.900 0.217 0.000 1.113 423 G CA -0.340 44.901 45.100 0.234 0.000 0.921 423 G HN 0.624 nan 8.290 nan 0.000 0.425 424 L N 2.222 123.569 121.223 0.207 0.000 2.046 424 L HA -0.063 4.277 4.340 0.000 0.000 0.208 424 L C 2.676 179.618 176.870 0.120 0.000 1.077 424 L CA 1.595 56.528 54.840 0.155 0.000 0.747 424 L CB -0.308 41.834 42.059 0.138 0.000 0.896 424 L HN 0.542 nan 8.230 nan 0.000 0.432 425 E N -0.829 119.449 120.200 0.129 0.000 2.153 425 E HA -0.157 4.193 4.350 0.000 0.000 0.194 425 E C 2.337 178.985 176.600 0.080 0.000 0.988 425 E CA 0.880 57.348 56.400 0.114 0.000 0.811 425 E CB -0.140 29.626 29.700 0.109 0.000 0.746 425 E HN 0.326 nan 8.360 nan 0.000 0.466 426 R N 0.032 120.561 120.500 0.047 0.000 2.092 426 R HA -0.029 4.312 4.340 0.000 0.000 0.231 426 R C 2.332 178.623 176.300 -0.015 0.000 1.119 426 R CA 0.899 57.002 56.100 0.004 0.000 0.970 426 R CB -0.361 29.927 30.300 -0.019 0.000 0.864 426 R HN 0.205 nan 8.270 nan 0.000 0.440 427 L N 0.632 121.863 121.223 0.014 0.000 2.017 427 L HA -0.204 4.136 4.340 0.000 0.000 0.208 427 L C 2.426 179.222 176.870 -0.123 0.000 1.073 427 L CA 1.283 56.087 54.840 -0.060 0.000 0.745 427 L CB -0.493 41.541 42.059 -0.042 0.000 0.894 427 L HN 0.198 nan 8.230 nan 0.000 0.432 428 L N -0.107 121.093 121.223 -0.038 0.000 2.046 428 L HA -0.252 4.089 4.340 0.000 0.000 0.208 428 L C 2.753 179.547 176.870 -0.126 0.000 1.077 428 L CA 1.427 56.261 54.840 -0.010 0.000 0.747 428 L CB -0.527 41.636 42.059 0.174 0.000 0.896 428 L HN 0.290 nan 8.230 nan 0.000 0.432 429 K N 0.121 120.514 120.400 -0.011 0.000 2.032 429 K HA -0.189 4.131 4.320 0.000 0.000 0.209 429 K C 1.984 178.464 176.600 -0.200 0.000 1.048 429 K CA 1.738 58.022 56.287 -0.004 0.000 0.927 429 K CB -0.042 32.503 32.500 0.075 0.000 0.712 429 K HN 0.072 nan 8.250 nan 0.000 0.441 430 V N 1.612 121.378 119.914 -0.247 0.000 2.307 430 V HA -0.215 3.905 4.120 0.000 0.000 0.245 430 V C 2.484 178.336 176.094 -0.403 0.000 1.045 430 V CA 2.018 64.085 62.300 -0.388 0.000 1.024 430 V CB -0.473 30.994 31.823 -0.593 0.000 0.651 430 V HN 0.431 nan 8.190 nan 0.000 0.449 431 K N -0.791 119.348 120.400 -0.435 0.000 2.097 431 K HA -0.202 4.118 4.320 0.000 0.000 0.206 431 K C 1.899 178.071 176.600 -0.714 0.000 1.049 431 K CA 1.593 57.549 56.287 -0.552 0.000 0.933 431 K CB -0.128 31.993 32.500 -0.632 0.000 0.717 431 K HN 0.552 nan 8.250 nan 0.000 0.442 432 H N -0.222 118.484 119.070 -0.606 0.000 2.551 432 H HA 0.010 4.566 4.556 -0.000 0.000 0.271 432 H C -0.184 174.779 175.328 -0.607 0.000 0.984 432 H CA 0.586 56.191 56.048 -0.738 0.000 1.164 432 H CB 0.302 29.268 29.762 -1.327 0.000 1.437 432 H HN 0.352 nan 8.280 nan 0.000 0.550 433 D N 0.346 120.528 120.400 -0.363 0.000 2.708 433 D HA -0.214 4.426 4.640 0.000 0.000 0.236 433 D C -0.903 175.397 176.300 -0.001 0.000 1.146 433 D CA 0.181 54.092 54.000 -0.150 0.000 0.662 433 D CB -1.731 39.023 40.800 -0.076 0.000 1.059 433 D HN 0.041 nan 8.370 nan 0.000 0.428 434 F N 0.326 120.284 119.950 0.013 0.000 2.443 434 F HA 0.243 4.770 4.527 -0.001 0.000 0.353 434 F C 1.997 177.782 175.800 -0.025 0.000 1.101 434 F CA -0.501 57.492 58.000 -0.012 0.000 1.226 434 F CB 0.896 39.874 39.000 -0.036 0.000 1.140 434 F HN -0.064 nan 8.300 nan 0.000 0.557 435 K N 1.451 121.952 120.400 0.169 0.000 2.167 435 K HA -0.095 4.225 4.320 0.000 0.000 0.203 435 K C 0.094 176.729 176.600 0.058 0.000 1.052 435 K CA 0.783 57.122 56.287 0.087 0.000 0.956 435 K CB 0.076 32.613 32.500 0.062 0.000 0.735 435 K HN 0.680 nan 8.250 nan 0.000 0.451 436 N N -0.038 118.675 118.700 0.022 0.000 2.284 436 N HA 0.104 4.844 4.740 0.000 0.000 0.300 436 N C 0.220 175.710 175.510 -0.033 0.000 1.047 436 N CA -0.357 52.684 53.050 -0.016 0.000 0.821 436 N CB 1.344 39.796 38.487 -0.058 0.000 1.337 436 N HN -0.055 nan 8.380 nan 0.000 0.482 437 I N 3.052 123.623 120.570 0.001 0.000 2.530 437 I HA -0.148 4.022 4.170 0.000 0.000 0.257 437 I C 1.506 177.598 176.117 -0.042 0.000 1.179 437 I CA 1.528 62.837 61.300 0.015 0.000 1.440 437 I CB -0.049 37.957 38.000 0.010 0.000 1.087 437 I HN 0.607 nan 8.210 nan 0.000 0.440 438 K N 0.036 120.381 120.400 -0.092 0.000 2.281 438 K HA -0.128 4.192 4.320 0.000 0.000 0.203 438 K C 1.980 178.406 176.600 -0.289 0.000 1.046 438 K CA 0.938 57.159 56.287 -0.111 0.000 0.938 438 K CB -0.177 32.295 32.500 -0.047 0.000 0.737 438 K HN 0.407 nan 8.250 nan 0.000 0.458 439 R N -0.196 119.953 120.500 -0.585 0.000 2.280 439 R HA 0.003 4.343 4.340 0.000 0.000 0.207 439 R C 1.601 177.524 176.300 -0.627 0.000 1.043 439 R CA 0.772 56.288 56.100 -0.975 0.000 1.006 439 R CB 0.138 29.525 30.300 -1.522 0.000 0.885 439 R HN 0.100 nan 8.270 nan 0.000 0.467 440 A N 0.398 123.098 122.820 -0.200 0.000 2.390 440 A HA 0.414 4.734 4.320 0.000 0.000 0.232 440 A C 0.728 178.351 177.584 0.066 0.000 1.233 440 A CA -0.099 51.999 52.037 0.102 0.000 0.907 440 A CB 0.409 19.586 19.000 0.295 0.000 0.967 440 A HN 0.217 nan 8.150 nan 0.000 0.512 441 A N 0.173 123.003 122.820 0.017 0.000 2.271 441 A HA 0.618 4.938 4.320 0.000 0.000 0.288 441 A C 0.282 177.891 177.584 0.042 0.000 1.094 441 A CA -0.661 51.403 52.037 0.045 0.000 0.828 441 A CB 0.219 19.250 19.000 0.053 0.000 1.091 441 A HN 0.455 nan 8.150 nan 0.000 0.493 442 R N 0.472 121.001 120.500 0.048 0.000 2.522 442 R HA 0.367 4.708 4.340 0.000 0.000 0.284 442 R C -0.035 176.299 176.300 0.057 0.000 1.032 442 R CA 0.768 56.895 56.100 0.046 0.000 1.049 442 R CB 0.381 30.708 30.300 0.046 0.000 0.956 442 R HN 0.755 nan 8.270 nan 0.000 0.422 443 S N 0.281 116.016 115.700 0.060 0.000 2.597 443 S HA 0.362 4.832 4.470 0.000 0.000 0.274 443 S C 0.112 174.747 174.600 0.058 0.000 1.132 443 S CA -0.292 57.949 58.200 0.068 0.000 0.835 443 S CB 1.383 64.644 63.200 0.102 0.000 1.092 443 S HN 0.641 nan 8.310 nan 0.000 0.457 444 G N 0.702 109.523 108.800 0.035 0.000 3.126 444 G HA2 0.240 4.200 3.960 0.000 0.000 0.224 444 G HA3 0.240 4.200 3.960 0.000 0.000 0.224 444 G C 0.743 175.623 174.900 -0.034 0.000 1.142 444 G CA 0.461 45.567 45.100 0.010 0.000 0.759 444 G HN 0.633 nan 8.290 nan 0.000 0.550 445 S N -0.734 114.936 115.700 -0.050 0.000 2.497 445 S HA 0.345 4.815 4.470 0.000 0.000 0.218 445 S C -0.302 174.011 174.600 -0.477 0.000 1.023 445 S CA 0.042 58.107 58.200 -0.225 0.000 0.913 445 S CB 0.251 63.334 63.200 -0.195 0.000 0.800 445 S HN 0.342 nan 8.310 nan 0.000 0.505 446 Y N -0.345 119.935 120.300 -0.033 0.000 2.492 446 Y HA 0.519 5.069 4.550 0.000 0.000 0.346 446 Y C -1.127 174.751 175.900 -0.037 0.000 0.997 446 Y CA -1.305 56.756 58.100 -0.066 0.000 1.025 446 Y CB 1.411 39.777 38.460 -0.157 0.000 1.263 446 Y HN 0.077 nan 8.280 nan 0.000 0.454 447 Y N 3.497 123.797 120.300 -0.000 0.000 2.332 447 Y HA 0.361 4.911 4.550 0.000 0.000 0.326 447 Y C -0.248 175.553 175.900 -0.166 0.000 0.978 447 Y CA -1.377 56.677 58.100 -0.077 0.000 1.205 447 Y CB 0.762 39.166 38.460 -0.093 0.000 1.131 447 Y HN 0.771 nan 8.280 nan 0.000 0.462 448 N N 4.189 122.431 118.700 -0.764 0.000 2.727 448 N HA -0.204 4.537 4.740 0.000 0.000 0.249 448 N C 0.926 176.198 175.510 -0.396 0.000 1.048 448 N CA 1.746 54.241 53.050 -0.925 0.000 0.714 448 N CB -1.223 36.465 38.487 -1.332 0.000 0.959 448 N HN 1.328 nan 8.380 nan 0.000 0.544 449 G N -1.755 106.858 108.800 -0.312 0.000 2.184 449 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 449 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 449 G C 0.122 174.973 174.900 -0.083 0.000 0.975 449 G CA 0.486 45.297 45.100 -0.482 0.000 0.642 449 G HN 0.532 nan 8.290 nan 0.000 0.536 450 I N 1.554 122.157 120.570 0.055 0.000 2.336 450 I HA 0.436 4.606 4.170 0.000 0.000 0.292 450 I C 0.996 177.195 176.117 0.137 0.000 0.991 450 I CA -0.589 60.784 61.300 0.121 0.000 1.227 450 I CB 1.821 39.869 38.000 0.079 0.000 1.366 450 I HN 0.137 nan 8.210 nan 0.000 0.466 451 S N 3.280 119.025 115.700 0.075 0.000 2.552 451 S HA -0.002 4.468 4.470 0.000 0.000 0.289 451 S C 1.258 175.753 174.600 -0.175 0.000 1.304 451 S CA 0.073 58.121 58.200 -0.254 0.000 1.063 451 S CB 0.431 63.513 63.200 -0.197 0.000 0.848 451 S HN 0.803 nan 8.310 nan 0.000 0.499 452 T N 1.470 115.881 114.554 -0.238 0.000 3.086 452 T HA 0.206 4.556 4.350 0.000 0.000 0.250 452 T C 0.170 174.789 174.700 -0.136 0.000 1.074 452 T CA -0.133 61.881 62.100 -0.143 0.000 0.988 452 T CB -0.693 68.107 68.868 -0.113 0.000 0.988 452 T HN 0.649 nan 8.240 nan 0.000 0.530 453 N N 1.722 120.327 118.700 -0.158 0.000 3.083 453 N HA 0.481 5.221 4.740 0.000 0.000 0.260 453 N C -0.684 174.777 175.510 -0.081 0.000 1.163 453 N CA -0.327 52.656 53.050 -0.112 0.000 1.060 453 N CB 0.496 38.913 38.487 -0.118 0.000 1.345 453 N HN 0.341 nan 8.380 nan 0.000 0.515 454 L N 0.000 121.181 121.223 -0.071 0.000 2.949 454 L HA 0.000 4.340 4.340 0.000 0.000 0.249 454 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 454 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502