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 2zin_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 0.000 177.316 177.300 0.027 0.000 1.155 188 P CA 0.000 63.114 63.100 0.023 0.000 0.800 188 P CB 0.000 31.709 31.700 0.015 0.000 0.726 189 A N 0.818 123.649 122.820 0.019 0.000 2.483 189 A HA 0.440 4.760 4.320 -0.000 0.000 0.238 189 A C -0.072 177.524 177.584 0.019 0.000 1.070 189 A CA 0.154 52.203 52.037 0.020 0.000 0.770 189 A CB -0.471 18.537 19.000 0.013 0.000 1.008 189 A HN 0.301 nan 8.150 nan 0.000 0.497 190 L N 2.052 123.292 121.223 0.029 0.000 2.426 190 L HA 0.278 4.617 4.340 -0.000 0.000 0.271 190 L C 1.543 178.404 176.870 -0.015 0.000 1.169 190 L CA 0.645 55.498 54.840 0.022 0.000 0.836 190 L CB 0.513 42.610 42.059 0.063 0.000 1.112 190 L HN 0.934 nan 8.230 nan 0.000 0.465 191 T N -0.401 114.115 114.554 -0.063 0.000 2.788 191 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 191 T C 1.159 175.827 174.700 -0.052 0.000 1.007 191 T CA -0.520 61.540 62.100 -0.066 0.000 1.005 191 T CB 0.966 69.771 68.868 -0.105 0.000 1.012 191 T HN 0.461 nan 8.240 nan 0.000 0.530 192 K N 0.704 121.082 120.400 -0.037 0.000 2.057 192 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 192 K C 2.458 179.040 176.600 -0.030 0.000 1.049 192 K CA 1.694 57.969 56.287 -0.020 0.000 0.931 192 K CB -1.020 31.473 32.500 -0.013 0.000 0.714 192 K HN 0.598 nan 8.250 nan 0.000 0.440 193 S N 0.786 116.451 115.700 -0.058 0.000 2.382 193 S HA -0.163 4.306 4.470 -0.000 0.000 0.228 193 S C 1.899 176.438 174.600 -0.102 0.000 1.027 193 S CA 1.363 59.521 58.200 -0.070 0.000 0.991 193 S CB -0.254 62.890 63.200 -0.092 0.000 0.823 193 S HN 0.424 nan 8.310 nan 0.000 0.469 194 Q N 0.211 119.896 119.800 -0.191 0.000 2.119 194 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 194 Q C 2.251 178.283 176.000 0.054 0.000 0.972 194 Q CA 1.446 57.080 55.803 -0.281 0.000 0.847 194 Q CB -0.337 28.081 28.738 -0.533 0.000 0.903 194 Q HN 0.447 nan 8.270 nan 0.000 0.433 195 T N 1.068 115.646 114.554 0.039 0.000 2.777 195 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 195 T C 1.064 175.815 174.700 0.084 0.000 1.040 195 T CA 1.380 63.529 62.100 0.081 0.000 1.141 195 T CB -0.245 68.653 68.868 0.050 0.000 0.868 195 T HN 0.230 nan 8.240 nan 0.000 0.444 196 D N 0.731 121.165 120.400 0.057 0.000 2.123 196 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 196 D C 2.313 178.666 176.300 0.089 0.000 0.992 196 D CA 0.939 54.976 54.000 0.061 0.000 0.833 196 D CB -0.257 40.567 40.800 0.040 0.000 0.954 196 D HN 0.146 nan 8.370 nan 0.000 0.455 197 R N 0.930 121.497 120.500 0.111 0.000 2.073 197 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 197 R C 2.275 178.675 176.300 0.166 0.000 1.134 197 R CA 1.102 57.296 56.100 0.157 0.000 0.952 197 R CB -0.872 29.580 30.300 0.252 0.000 0.850 197 R HN 0.199 nan 8.270 nan 0.000 0.433 198 L N 0.318 121.663 121.223 0.202 0.000 2.131 198 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 198 L C 2.275 179.204 176.870 0.099 0.000 1.092 198 L CA 1.652 56.573 54.840 0.136 0.000 0.759 198 L CB -0.537 41.609 42.059 0.144 0.000 0.903 198 L HN 0.342 nan 8.230 nan 0.000 0.435 199 E N -0.230 120.030 120.200 0.099 0.000 2.150 199 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 199 E C 2.307 178.968 176.600 0.100 0.000 0.985 199 E CA 0.960 57.412 56.400 0.086 0.000 0.814 199 E CB -0.046 29.699 29.700 0.076 0.000 0.752 199 E HN 0.281 nan 8.360 nan 0.000 0.466 200 V N 1.440 121.424 119.914 0.118 0.000 2.407 200 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 200 V C 2.068 178.255 176.094 0.155 0.000 1.055 200 V CA 1.422 63.820 62.300 0.164 0.000 1.049 200 V CB -0.264 31.633 31.823 0.123 0.000 0.662 200 V HN 0.286 nan 8.190 nan 0.000 0.455 201 L N -0.916 120.366 121.223 0.098 0.000 2.558 201 L HA 0.171 4.511 4.340 -0.000 0.000 0.225 201 L C 0.638 177.551 176.870 0.071 0.000 1.128 201 L CA -0.143 54.740 54.840 0.071 0.000 0.868 201 L CB 0.068 42.148 42.059 0.035 0.000 1.006 201 L HN 0.249 nan 8.230 nan 0.000 0.454 202 L N 0.849 122.120 121.223 0.079 0.000 2.331 202 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 202 L C -0.090 176.832 176.870 0.086 0.000 1.106 202 L CA 0.328 55.212 54.840 0.073 0.000 0.824 202 L CB 0.606 42.706 42.059 0.068 0.000 1.142 202 L HN -0.002 nan 8.230 nan 0.000 0.443 203 N N 4.908 123.661 118.700 0.088 0.000 2.456 203 N HA 0.447 5.187 4.740 -0.000 0.000 0.296 203 N C -1.877 173.698 175.510 0.109 0.000 1.102 203 N CA -1.803 51.316 53.050 0.115 0.000 0.924 203 N CB 1.479 40.036 38.487 0.116 0.000 1.186 203 N HN 0.296 nan 8.380 nan 0.000 0.492 204 P HA -0.201 nan 4.420 nan 0.000 0.217 204 P C 0.796 178.139 177.300 0.071 0.000 1.151 204 P CA 1.616 64.776 63.100 0.100 0.000 0.849 204 P CB 0.379 32.142 31.700 0.105 0.000 0.787 205 K N -0.361 120.085 120.400 0.077 0.000 2.032 205 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 205 K C 0.478 177.106 176.600 0.048 0.000 1.048 205 K CA 0.960 57.282 56.287 0.058 0.000 0.927 205 K CB -1.517 31.023 32.500 0.066 0.000 0.712 205 K HN 0.271 nan 8.250 nan 0.000 0.441 206 D N 2.269 122.700 120.400 0.052 0.000 2.601 206 D HA -0.066 4.574 4.640 -0.000 0.000 0.229 206 D C 0.429 176.749 176.300 0.034 0.000 1.140 206 D CA 0.959 54.984 54.000 0.041 0.000 0.862 206 D CB 0.526 41.352 40.800 0.043 0.000 1.192 206 D HN 0.171 nan 8.370 nan 0.000 0.480 213 G N 1.193 110.007 108.800 0.023 0.000 3.465 213 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.196 213 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.196 213 G C -0.445 174.467 174.900 0.020 0.000 1.170 213 G CA -0.002 45.109 45.100 0.019 0.000 0.887 213 G HN 1.059 nan 8.290 nan 0.000 0.444 214 K N 2.107 122.520 120.400 0.020 0.000 2.123 214 K HA 0.683 5.003 4.320 -0.000 0.000 0.248 214 K C -2.501 174.119 176.600 0.034 0.000 0.969 214 K CA -1.717 54.582 56.287 0.020 0.000 0.882 214 K CB 2.114 34.618 32.500 0.007 0.000 1.080 214 K HN 0.204 nan 8.250 nan 0.000 0.441 215 P HA -0.096 nan 4.420 nan 0.000 0.271 215 P C 0.293 177.647 177.300 0.090 0.000 1.244 215 P CA -0.330 62.816 63.100 0.076 0.000 0.793 215 P CB 0.439 32.179 31.700 0.068 0.000 0.984 216 F N 1.750 121.704 119.950 0.006 0.000 2.091 216 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 216 F C 2.196 178.000 175.800 0.006 0.000 1.103 216 F CA 1.555 59.559 58.000 0.007 0.000 1.228 216 F CB -0.132 38.872 39.000 0.006 0.000 0.984 216 F HN 0.056 nan 8.300 nan 0.000 0.477 217 R N 0.542 120.968 120.500 -0.123 0.000 2.105 217 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 217 R C 2.063 178.231 176.300 -0.220 0.000 1.135 217 R CA 1.622 57.589 56.100 -0.221 0.000 0.967 217 R CB -1.081 29.207 30.300 -0.020 0.000 0.861 217 R HN 0.393 nan 8.270 nan 0.000 0.442 218 E N 0.457 120.578 120.200 -0.131 0.000 2.046 218 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 218 E C 1.791 178.315 176.600 -0.126 0.000 0.982 218 E CA 0.659 57.000 56.400 -0.098 0.000 0.800 218 E CB -0.195 29.477 29.700 -0.046 0.000 0.756 218 E HN -0.008 nan 8.360 nan 0.000 0.449 219 L N 1.363 122.502 121.223 -0.140 0.000 2.042 219 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 219 L C 2.383 179.136 176.870 -0.196 0.000 1.076 219 L CA 1.998 56.762 54.840 -0.126 0.000 0.749 219 L CB -1.215 40.795 42.059 -0.082 0.000 0.893 219 L HN 0.356 nan 8.230 nan 0.000 0.432 220 E N -1.238 118.730 120.200 -0.386 0.000 2.072 220 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 220 E C 2.363 178.831 176.600 -0.221 0.000 0.985 220 E CA 1.320 57.482 56.400 -0.397 0.000 0.801 220 E CB 0.058 29.302 29.700 -0.760 0.000 0.750 220 E HN 0.359 nan 8.360 nan 0.000 0.452 221 S N 0.199 115.783 115.700 -0.195 0.000 2.382 221 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 221 S C 1.879 176.430 174.600 -0.081 0.000 1.027 221 S CA 1.621 59.752 58.200 -0.116 0.000 0.991 221 S CB -0.271 62.872 63.200 -0.095 0.000 0.823 221 S HN 0.333 nan 8.310 nan 0.000 0.469 222 E N 1.311 121.464 120.200 -0.078 0.000 2.051 222 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 222 E C 1.959 178.535 176.600 -0.039 0.000 0.991 222 E CA 1.517 57.888 56.400 -0.049 0.000 0.799 222 E CB -0.627 29.049 29.700 -0.042 0.000 0.748 222 E HN 0.595 nan 8.360 nan 0.000 0.449 223 L N 0.022 121.216 121.223 -0.048 0.000 2.046 223 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 223 L C 2.658 179.513 176.870 -0.025 0.000 1.077 223 L CA 0.928 55.752 54.840 -0.027 0.000 0.747 223 L CB -0.502 41.542 42.059 -0.025 0.000 0.896 223 L HN 0.212 nan 8.230 nan 0.000 0.432 224 L N -0.199 120.998 121.223 -0.044 0.000 2.042 224 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 224 L C 2.932 179.786 176.870 -0.028 0.000 1.076 224 L CA 1.794 56.611 54.840 -0.038 0.000 0.749 224 L CB -0.617 41.411 42.059 -0.052 0.000 0.893 224 L HN 0.430 nan 8.230 nan 0.000 0.432 225 S N -0.363 115.320 115.700 -0.028 0.000 2.383 225 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 225 S C 2.032 176.627 174.600 -0.008 0.000 1.026 225 S CA 0.714 58.903 58.200 -0.019 0.000 0.981 225 S CB -0.383 62.806 63.200 -0.019 0.000 0.818 225 S HN 0.367 nan 8.310 nan 0.000 0.472 226 R N 0.931 121.428 120.500 -0.004 0.000 2.075 226 R HA 0.129 4.469 4.340 -0.000 0.000 0.232 226 R C 2.729 179.038 176.300 0.014 0.000 1.126 226 R CA 1.187 57.292 56.100 0.008 0.000 0.963 226 R CB -0.241 30.067 30.300 0.013 0.000 0.858 226 R HN 0.325 nan 8.270 nan 0.000 0.435 227 R N 1.160 121.666 120.500 0.011 0.000 2.092 227 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 227 R C 1.981 178.284 176.300 0.004 0.000 1.119 227 R CA 1.223 57.333 56.100 0.015 0.000 0.970 227 R CB -0.249 30.058 30.300 0.012 0.000 0.864 227 R HN 0.287 nan 8.270 nan 0.000 0.440 228 K N 0.443 120.838 120.400 -0.008 0.000 2.097 228 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 228 K C 2.096 178.693 176.600 -0.005 0.000 1.050 228 K CA 0.723 56.999 56.287 -0.018 0.000 0.938 228 K CB 0.023 32.509 32.500 -0.024 0.000 0.718 228 K HN -0.050 nan 8.250 nan 0.000 0.442 229 K N 1.214 121.618 120.400 0.006 0.000 2.057 229 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 229 K C 1.488 178.106 176.600 0.029 0.000 1.050 229 K CA 1.394 57.692 56.287 0.017 0.000 0.935 229 K CB -0.112 32.399 32.500 0.017 0.000 0.715 229 K HN 0.118 nan 8.250 nan 0.000 0.439 230 D N 0.864 121.284 120.400 0.033 0.000 2.097 230 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 230 D C 1.898 178.227 176.300 0.049 0.000 0.989 230 D CA 0.705 54.734 54.000 0.048 0.000 0.827 230 D CB -0.108 40.725 40.800 0.055 0.000 0.966 230 D HN 0.012 nan 8.370 nan 0.000 0.456 231 L N 0.920 122.159 121.223 0.027 0.000 2.083 231 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 231 L C 2.329 179.214 176.870 0.024 0.000 1.083 231 L CA 1.502 56.344 54.840 0.004 0.000 0.752 231 L CB -0.844 41.182 42.059 -0.055 0.000 0.899 231 L HN 0.055 nan 8.230 nan 0.000 0.433 232 Q N -1.406 118.414 119.800 0.033 0.000 2.084 232 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 232 Q C 2.204 178.265 176.000 0.102 0.000 0.978 232 Q CA 1.664 57.514 55.803 0.078 0.000 0.844 232 Q CB -0.154 28.616 28.738 0.052 0.000 0.898 232 Q HN 0.560 nan 8.270 nan 0.000 0.426 233 Q N 0.624 120.469 119.800 0.074 0.000 2.079 233 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 233 Q C 2.011 178.063 176.000 0.087 0.000 0.974 233 Q CA 1.092 56.937 55.803 0.070 0.000 0.840 233 Q CB -0.015 28.759 28.738 0.061 0.000 0.898 233 Q HN 0.418 nan 8.270 nan 0.000 0.430 234 I N 0.036 120.669 120.570 0.104 0.000 2.163 234 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 234 I C 2.256 178.463 176.117 0.152 0.000 1.085 234 I CA 1.298 62.675 61.300 0.127 0.000 1.347 234 I CB -0.423 37.666 38.000 0.149 0.000 1.044 234 I HN 0.318 nan 8.210 nan 0.000 0.408 235 Y N 1.602 121.893 120.300 -0.015 0.000 2.224 235 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 235 Y C 2.451 178.344 175.900 -0.012 0.000 1.146 235 Y CA 1.170 59.250 58.100 -0.034 0.000 1.182 235 Y CB -0.437 37.986 38.460 -0.062 0.000 0.983 235 Y HN 0.124 nan 8.280 nan 0.000 0.524 236 A N -0.704 122.126 122.820 0.017 0.000 1.968 236 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 236 A C 1.843 179.394 177.584 -0.053 0.000 1.169 236 A CA 1.589 53.583 52.037 -0.072 0.000 0.638 236 A CB -0.250 18.745 19.000 -0.009 0.000 0.812 236 A HN 0.582 nan 8.150 nan 0.000 0.446 237 E N -0.663 119.537 120.200 -0.000 0.000 2.587 237 E HA -0.014 4.336 4.350 -0.000 0.000 0.260 237 E C 1.984 178.598 176.600 0.024 0.000 0.928 237 E CA 0.188 56.595 56.400 0.010 0.000 1.084 237 E CB -0.241 29.477 29.700 0.031 0.000 2.100 237 E HN 0.534 nan 8.360 nan 0.000 0.551 238 E N 1.515 121.749 120.200 0.057 0.000 2.017 238 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 238 E C 0.684 177.336 176.600 0.087 0.000 0.997 238 E CA 1.089 57.535 56.400 0.077 0.000 0.804 238 E CB -0.233 29.531 29.700 0.108 0.000 0.757 238 E HN 0.207 nan 8.360 nan 0.000 0.448 239 R N 0.777 121.347 120.500 0.117 0.000 3.963 239 R HA -0.137 4.203 4.340 -0.000 0.000 0.394 239 R C -0.548 175.860 176.300 0.180 0.000 1.131 239 R CA 1.163 57.349 56.100 0.143 0.000 1.059 239 R CB -1.500 28.852 30.300 0.087 0.000 1.614 239 R HN 0.419 nan 8.270 nan 0.000 0.546 240 E N 0.999 121.306 120.200 0.178 0.000 2.216 240 E HA 0.181 4.531 4.350 -0.000 0.000 0.279 240 E C -0.168 176.540 176.600 0.180 0.000 0.997 240 E CA -0.680 55.825 56.400 0.175 0.000 0.817 240 E CB 0.975 30.762 29.700 0.145 0.000 1.096 240 E HN 0.086 nan 8.360 nan 0.000 0.393 241 N N 2.626 121.411 118.700 0.141 0.000 2.520 241 N HA 0.002 4.742 4.740 -0.000 0.000 0.273 241 N C 0.551 176.102 175.510 0.068 0.000 1.155 241 N CA 0.199 53.226 53.050 -0.039 0.000 0.967 241 N CB 0.557 39.040 38.487 -0.007 0.000 1.092 241 N HN 0.616 nan 8.380 nan 0.000 0.457 242 Y N 1.588 121.795 120.300 -0.154 0.000 2.151 242 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 242 Y C 2.063 177.957 175.900 -0.010 0.000 1.166 242 Y CA 0.639 58.697 58.100 -0.070 0.000 1.163 242 Y CB 0.201 38.597 38.460 -0.106 0.000 0.974 242 Y HN 0.507 nan 8.280 nan 0.000 0.511 243 L N -0.100 121.215 121.223 0.153 0.000 2.109 243 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 243 L C 2.401 179.329 176.870 0.096 0.000 1.086 243 L CA 1.883 56.789 54.840 0.111 0.000 0.760 243 L CB -1.020 41.087 42.059 0.080 0.000 0.910 243 L HN 0.097 nan 8.230 nan 0.000 0.437 244 G N -1.167 107.686 108.800 0.089 0.000 2.403 244 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 244 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 244 G C 1.721 176.679 174.900 0.097 0.000 1.154 244 G CA 0.654 45.807 45.100 0.088 0.000 0.784 244 G HN 0.357 nan 8.290 nan 0.000 0.538 245 K N -0.343 120.123 120.400 0.109 0.000 2.026 245 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 245 K C 2.402 179.053 176.600 0.084 0.000 1.048 245 K CA 1.022 57.370 56.287 0.103 0.000 0.929 245 K CB -0.252 32.322 32.500 0.125 0.000 0.713 245 K HN 0.228 nan 8.250 nan 0.000 0.439 246 L N 2.060 123.330 121.223 0.078 0.000 2.042 246 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 246 L C 2.229 179.156 176.870 0.095 0.000 1.076 246 L CA 1.984 56.860 54.840 0.059 0.000 0.749 246 L CB -0.600 41.488 42.059 0.048 0.000 0.893 246 L HN 0.314 nan 8.230 nan 0.000 0.432 247 E N -0.648 119.616 120.200 0.107 0.000 2.085 247 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 247 E C 2.300 178.985 176.600 0.142 0.000 0.994 247 E CA 1.267 57.744 56.400 0.128 0.000 0.801 247 E CB -0.114 29.654 29.700 0.112 0.000 0.743 247 E HN 0.507 nan 8.360 nan 0.000 0.453 248 R N 0.219 120.791 120.500 0.119 0.000 2.096 248 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 248 R C 2.381 178.755 176.300 0.124 0.000 1.127 248 R CA 1.644 57.815 56.100 0.119 0.000 0.968 248 R CB -0.157 30.201 30.300 0.097 0.000 0.861 248 R HN 0.326 nan 8.270 nan 0.000 0.440 249 E N 0.534 120.802 120.200 0.113 0.000 2.072 249 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 249 E C 2.019 178.718 176.600 0.165 0.000 0.985 249 E CA 1.010 57.485 56.400 0.125 0.000 0.801 249 E CB -0.050 29.698 29.700 0.080 0.000 0.750 249 E HN 0.330 nan 8.360 nan 0.000 0.452 250 I N 0.913 121.588 120.570 0.176 0.000 2.252 250 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 250 I C 2.363 178.584 176.117 0.173 0.000 1.102 250 I CA 0.998 62.438 61.300 0.234 0.000 1.385 250 I CB -0.376 37.782 38.000 0.263 0.000 1.064 250 I HN 0.098 nan 8.210 nan 0.000 0.414 251 T N 0.428 115.093 114.554 0.185 0.000 2.684 251 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 251 T C 2.020 176.787 174.700 0.112 0.000 1.036 251 T CA 1.568 63.805 62.100 0.228 0.000 1.148 251 T CB -0.306 68.753 68.868 0.319 0.000 0.863 251 T HN 0.320 nan 8.240 nan 0.000 0.436 252 R N -0.167 120.394 120.500 0.100 0.000 2.081 252 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 252 R C 2.221 178.481 176.300 -0.067 0.000 1.131 252 R CA 1.344 57.470 56.100 0.044 0.000 0.960 252 R CB -0.522 29.815 30.300 0.062 0.000 0.856 252 R HN 0.411 nan 8.270 nan 0.000 0.436 253 F N 0.370 120.155 119.950 -0.274 0.000 2.095 253 F HA -0.195 4.332 4.527 0.001 0.000 0.298 253 F C 1.472 176.830 175.800 -0.738 0.000 1.104 253 F CA 1.719 59.383 58.000 -0.560 0.000 1.232 253 F CB -0.295 38.297 39.000 -0.679 0.000 0.987 253 F HN -0.027 nan 8.300 nan 0.000 0.475 254 F N -0.628 119.047 119.950 -0.458 0.000 2.234 254 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 254 F C 2.322 177.926 175.800 -0.327 0.000 1.089 254 F CA 1.094 58.655 58.000 -0.732 0.000 1.343 254 F CB -1.080 37.018 39.000 -1.504 0.000 1.040 254 F HN -0.231 nan 8.300 nan 0.000 0.498 255 V N 0.065 119.950 119.914 -0.049 0.000 2.343 255 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 255 V C 1.819 177.917 176.094 0.007 0.000 1.051 255 V CA 2.071 64.449 62.300 0.130 0.000 1.036 255 V CB -0.490 31.434 31.823 0.168 0.000 0.654 255 V HN 0.218 nan 8.190 nan 0.000 0.451 256 D N -0.334 119.992 120.400 -0.124 0.000 2.263 256 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 256 D C 2.161 178.338 176.300 -0.205 0.000 0.971 256 D CA 0.917 54.815 54.000 -0.170 0.000 0.867 256 D CB -0.197 40.458 40.800 -0.243 0.000 0.929 256 D HN 0.307 nan 8.370 nan 0.000 0.492 257 R N -0.868 119.487 120.500 -0.242 0.000 2.426 257 R HA 0.267 4.607 4.340 -0.000 0.000 0.263 257 R C 0.940 177.271 176.300 0.050 0.000 0.961 257 R CA 0.373 56.376 56.100 -0.161 0.000 1.086 257 R CB 0.433 30.529 30.300 -0.341 0.000 1.186 257 R HN 0.115 nan 8.270 nan 0.000 0.537 258 G N -0.156 108.673 108.800 0.049 0.000 2.141 258 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 258 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 258 G C -0.188 174.708 174.900 -0.006 0.000 0.982 258 G CA -0.414 44.682 45.100 -0.007 0.000 0.662 258 G HN 0.187 nan 8.290 nan 0.000 0.527 259 F N -0.227 119.775 119.950 0.087 0.000 2.408 259 F HA 0.667 5.194 4.527 0.000 0.000 0.344 259 F C 0.588 176.568 175.800 0.300 0.000 1.112 259 F CA -1.281 56.849 58.000 0.218 0.000 1.096 259 F CB 1.477 40.670 39.000 0.321 0.000 1.129 259 F HN 0.076 nan 8.300 nan 0.000 0.486 260 L N 3.614 125.033 121.223 0.327 0.000 2.367 260 L HA 0.218 4.558 4.340 -0.000 0.000 0.275 260 L C 0.250 177.106 176.870 -0.024 0.000 1.129 260 L CA -0.052 54.876 54.840 0.146 0.000 0.839 260 L CB 0.524 42.600 42.059 0.028 0.000 1.133 260 L HN 0.634 nan 8.230 nan 0.000 0.453 261 E N 5.353 125.461 120.200 -0.153 0.000 2.257 261 E HA 0.198 4.548 4.350 -0.000 0.000 0.278 261 E C -1.014 175.260 176.600 -0.544 0.000 1.049 261 E CA -0.492 55.505 56.400 -0.672 0.000 0.876 261 E CB 0.524 30.044 29.700 -0.299 0.000 1.035 261 E HN 0.486 nan 8.360 nan 0.000 0.419 262 I N 4.453 124.610 120.570 -0.689 0.000 2.493 262 I HA 0.340 4.510 4.170 -0.000 0.000 0.298 262 I C -0.151 175.738 176.117 -0.380 0.000 0.998 262 I CA -0.875 60.092 61.300 -0.555 0.000 1.137 262 I CB 1.495 39.106 38.000 -0.649 0.000 1.310 262 I HN 0.423 nan 8.210 nan 0.000 0.445 263 K N 4.389 124.639 120.400 -0.251 0.000 2.616 263 K HA 0.384 4.704 4.320 -0.000 0.000 0.241 263 K C -0.438 176.134 176.600 -0.046 0.000 0.961 263 K CA -0.302 55.909 56.287 -0.127 0.000 0.942 263 K CB 1.937 34.389 32.500 -0.080 0.000 1.153 263 K HN 0.789 nan 8.250 nan 0.000 0.452 264 S N 1.827 117.519 115.700 -0.013 0.000 2.739 264 S HA 0.741 5.211 4.470 -0.000 0.000 0.306 264 S C -2.608 172.034 174.600 0.070 0.000 1.115 264 S CA -1.595 56.656 58.200 0.086 0.000 0.985 264 S CB 1.425 64.718 63.200 0.155 0.000 1.133 264 S HN 0.139 nan 8.310 nan 0.000 0.541 265 P HA 0.290 nan 4.420 nan 0.000 0.266 265 P C 0.059 177.401 177.300 0.070 0.000 1.195 265 P CA -0.147 62.995 63.100 0.069 0.000 0.768 265 P CB 0.279 32.025 31.700 0.078 0.000 0.838 266 I N 1.353 121.950 120.570 0.046 0.000 2.731 266 I HA -0.012 4.158 4.170 -0.000 0.000 0.260 266 I C 0.903 177.050 176.117 0.050 0.000 1.138 266 I CA 0.376 61.713 61.300 0.061 0.000 1.461 266 I CB 0.025 38.061 38.000 0.060 0.000 1.128 266 I HN 0.235 nan 8.210 nan 0.000 0.438 267 L N 3.864 125.092 121.223 0.008 0.000 2.261 267 L HA 0.446 4.786 4.340 -0.000 0.000 0.289 267 L C -0.242 176.679 176.870 0.085 0.000 1.059 267 L CA -0.162 54.679 54.840 0.001 0.000 0.816 267 L CB 0.055 42.046 42.059 -0.113 0.000 1.191 267 L HN 0.073 nan 8.230 nan 0.000 0.431 268 I N 2.630 123.295 120.570 0.159 0.000 2.957 268 I HA 0.732 4.902 4.170 -0.000 0.000 0.310 268 I C -2.526 173.643 176.117 0.086 0.000 1.063 268 I CA -2.878 58.487 61.300 0.108 0.000 1.033 268 I CB 1.822 39.852 38.000 0.051 0.000 1.230 268 I HN 0.352 nan 8.210 nan 0.000 0.447 269 P HA 0.173 nan 4.420 nan 0.000 0.268 269 P C 0.677 177.789 177.300 -0.313 0.000 1.204 269 P CA -0.126 62.633 63.100 -0.568 0.000 0.768 269 P CB 0.825 32.117 31.700 -0.680 0.000 0.842 270 L N 2.423 123.486 121.223 -0.265 0.000 2.127 270 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 270 L C 1.661 178.525 176.870 -0.009 0.000 1.089 270 L CA 1.762 56.552 54.840 -0.083 0.000 0.757 270 L CB -0.318 41.686 42.059 -0.091 0.000 0.899 270 L HN 0.414 nan 8.230 nan 0.000 0.434 271 E N -0.902 119.269 120.200 -0.049 0.000 2.160 271 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 271 E C 1.835 178.571 176.600 0.227 0.000 0.991 271 E CA 1.188 57.615 56.400 0.046 0.000 0.810 271 E CB -0.337 29.370 29.700 0.011 0.000 0.742 271 E HN 0.428 nan 8.360 nan 0.000 0.466 272 Y N 0.276 120.625 120.300 0.082 0.000 2.224 272 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 272 Y C 2.004 178.055 175.900 0.252 0.000 1.146 272 Y CA 0.159 58.408 58.100 0.248 0.000 1.182 272 Y CB -0.412 38.221 38.460 0.289 0.000 0.983 272 Y HN 0.076 nan 8.280 nan 0.000 0.524 273 I N 0.109 120.870 120.570 0.319 0.000 2.142 273 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 273 I C 2.217 178.442 176.117 0.180 0.000 1.078 273 I CA 1.434 62.867 61.300 0.221 0.000 1.343 273 I CB -1.295 36.794 38.000 0.149 0.000 1.046 273 I HN 0.269 nan 8.210 nan 0.000 0.405 274 E N 0.180 120.458 120.200 0.131 0.000 2.106 274 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 274 E C 2.285 178.938 176.600 0.088 0.000 0.984 274 E CA 0.773 57.225 56.400 0.086 0.000 0.806 274 E CB -0.092 29.633 29.700 0.041 0.000 0.750 274 E HN 0.258 nan 8.360 nan 0.000 0.458 275 R N 0.159 120.717 120.500 0.096 0.000 2.193 275 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 275 R C 1.723 178.171 176.300 0.247 0.000 1.110 275 R CA 0.803 56.906 56.100 0.005 0.000 0.988 275 R CB 0.138 30.286 30.300 -0.253 0.000 0.871 275 R HN 0.070 nan 8.270 nan 0.000 0.458 276 M N -0.578 119.247 119.600 0.375 0.000 2.618 276 M HA 0.198 4.678 4.480 -0.000 0.000 0.240 276 M C 0.770 177.214 176.300 0.240 0.000 1.123 276 M CA 0.864 56.398 55.300 0.391 0.000 1.060 276 M CB 0.042 32.817 32.600 0.292 0.000 1.535 276 M HN 0.402 nan 8.290 nan 0.000 0.507 277 G N 1.552 110.454 108.800 0.170 0.000 2.160 277 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 277 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 277 G C -0.002 174.958 174.900 0.100 0.000 1.022 277 G CA -0.328 44.840 45.100 0.115 0.000 0.741 277 G HN 0.378 nan 8.290 nan 0.000 0.508 278 I N 1.810 122.443 120.570 0.105 0.000 2.282 278 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 278 I C -0.229 175.927 176.117 0.065 0.000 1.090 278 I CA -0.570 60.782 61.300 0.087 0.000 1.231 278 I CB 0.406 38.467 38.000 0.100 0.000 1.434 278 I HN 0.043 nan 8.210 nan 0.000 0.487 279 D N 4.515 124.946 120.400 0.050 0.000 2.340 279 D HA 0.239 4.879 4.640 -0.000 0.000 0.243 279 D C 0.996 177.313 176.300 0.029 0.000 0.988 279 D CA -0.579 53.443 54.000 0.036 0.000 0.959 279 D CB 1.307 42.125 40.800 0.029 0.000 1.226 279 D HN 0.273 nan 8.370 nan 0.000 0.509 280 N N 0.750 119.462 118.700 0.021 0.000 2.661 280 N HA -0.189 4.551 4.740 -0.000 0.000 0.196 280 N C 0.796 176.314 175.510 0.013 0.000 1.129 280 N CA 0.741 53.800 53.050 0.014 0.000 0.938 280 N CB 0.157 38.649 38.487 0.010 0.000 0.966 280 N HN 0.434 nan 8.380 nan 0.000 0.450 281 D N -0.023 120.387 120.400 0.017 0.000 2.305 281 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 281 D C 0.583 176.894 176.300 0.018 0.000 0.974 281 D CA 0.465 54.475 54.000 0.016 0.000 0.871 281 D CB 0.259 41.071 40.800 0.019 0.000 0.947 281 D HN 0.053 nan 8.370 nan 0.000 0.516 282 T N -0.944 113.624 114.554 0.024 0.000 2.912 282 T HA 0.152 4.502 4.350 -0.000 0.000 0.280 282 T C 1.013 175.725 174.700 0.020 0.000 0.989 282 T CA -0.438 61.678 62.100 0.026 0.000 0.995 282 T CB 1.503 70.394 68.868 0.038 0.000 1.077 282 T HN 0.054 nan 8.240 nan 0.000 0.531 283 E N 1.311 121.522 120.200 0.019 0.000 2.046 283 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 283 E C 2.111 178.719 176.600 0.013 0.000 0.982 283 E CA 0.875 57.281 56.400 0.009 0.000 0.800 283 E CB -0.225 29.479 29.700 0.006 0.000 0.756 283 E HN 0.706 nan 8.360 nan 0.000 0.449 284 L N 1.573 122.814 121.223 0.030 0.000 2.129 284 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 284 L C 2.770 179.661 176.870 0.035 0.000 1.087 284 L CA 1.514 56.380 54.840 0.044 0.000 0.757 284 L CB -0.533 41.567 42.059 0.069 0.000 0.896 284 L HN 0.319 nan 8.230 nan 0.000 0.434 285 S N -0.136 115.582 115.700 0.030 0.000 2.380 285 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 285 S C 1.881 176.482 174.600 0.003 0.000 1.043 285 S CA 1.735 59.949 58.200 0.024 0.000 1.038 285 S CB -0.324 62.888 63.200 0.021 0.000 0.872 285 S HN 0.246 nan 8.310 nan 0.000 0.456 286 K N 1.259 121.651 120.400 -0.013 0.000 2.404 286 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 286 K C 1.691 178.243 176.600 -0.079 0.000 1.023 286 K CA 0.319 56.582 56.287 -0.040 0.000 1.094 286 K CB -0.166 32.312 32.500 -0.038 0.000 0.841 286 K HN 0.559 nan 8.250 nan 0.000 0.523 287 Q N 0.074 119.839 119.800 -0.059 0.000 2.360 287 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 287 Q C -0.316 175.608 176.000 -0.126 0.000 0.915 287 Q CA -0.075 55.672 55.803 -0.093 0.000 0.943 287 Q CB 0.521 29.253 28.738 -0.011 0.000 1.064 287 Q HN 0.173 nan 8.270 nan 0.000 0.511 288 I N 1.168 121.692 120.570 -0.076 0.000 2.416 288 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 288 I C -0.046 176.031 176.117 -0.067 0.000 1.051 288 I CA -0.106 61.191 61.300 -0.006 0.000 1.375 288 I CB -0.199 37.831 38.000 0.051 0.000 1.407 288 I HN -0.032 nan 8.210 nan 0.000 0.516 289 F N 6.136 126.140 119.950 0.090 0.000 2.375 289 F HA 0.328 4.855 4.527 -0.000 0.000 0.362 289 F C 1.148 176.972 175.800 0.040 0.000 1.129 289 F CA -0.335 57.700 58.000 0.059 0.000 1.154 289 F CB 0.278 39.307 39.000 0.048 0.000 1.205 289 F HN 0.310 nan 8.300 nan 0.000 0.513 290 R N 1.996 122.609 120.500 0.189 0.000 2.490 290 R HA 0.649 4.989 4.340 -0.000 0.000 0.278 290 R C -1.052 175.325 176.300 0.127 0.000 1.069 290 R CA -0.697 55.483 56.100 0.133 0.000 1.080 290 R CB 1.408 31.759 30.300 0.085 0.000 1.030 290 R HN 0.296 nan 8.270 nan 0.000 0.491 291 V N 3.448 123.435 119.914 0.121 0.000 2.525 291 V HA 0.164 4.284 4.120 -0.000 0.000 0.299 291 V C -0.362 175.813 176.094 0.135 0.000 1.034 291 V CA -0.711 61.649 62.300 0.099 0.000 0.863 291 V CB 1.536 33.399 31.823 0.067 0.000 0.999 291 V HN 0.875 nan 8.190 nan 0.000 0.423 292 D N 2.647 123.104 120.400 0.095 0.000 3.582 292 D HA -0.220 4.420 4.640 -0.000 0.000 0.258 292 D C 0.969 177.324 176.300 0.093 0.000 1.930 292 D CA 1.160 55.221 54.000 0.102 0.000 1.144 292 D CB -0.097 40.799 40.800 0.159 0.000 0.858 292 D HN 0.662 nan 8.370 nan 0.000 1.045 293 K N 0.134 120.583 120.400 0.083 0.000 2.352 293 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 293 K C 0.952 177.546 176.600 -0.011 0.000 1.038 293 K CA 0.833 57.141 56.287 0.035 0.000 1.023 293 K CB 0.227 32.739 32.500 0.020 0.000 0.840 293 K HN 0.298 nan 8.250 nan 0.000 0.519 294 N N -0.753 117.934 118.700 -0.022 0.000 2.184 294 N HA 0.126 4.866 4.740 -0.000 0.000 0.206 294 N C -0.658 174.487 175.510 -0.609 0.000 1.151 294 N CA 0.186 53.057 53.050 -0.299 0.000 0.878 294 N CB 0.697 38.932 38.487 -0.420 0.000 1.014 294 N HN -0.021 nan 8.380 nan 0.000 0.512 295 F N 0.507 120.442 119.950 -0.026 0.000 2.679 295 F HA 0.626 5.153 4.527 -0.000 0.000 0.341 295 F C 0.491 176.287 175.800 -0.006 0.000 1.095 295 F CA -1.028 56.952 58.000 -0.034 0.000 1.004 295 F CB 1.495 40.468 39.000 -0.046 0.000 1.388 295 F HN -0.025 nan 8.300 nan 0.000 0.505 296 C N -0.311 119.125 119.300 0.226 0.000 3.306 296 C HA 0.761 5.221 4.460 -0.000 0.000 0.335 296 C C -1.733 173.336 174.990 0.132 0.000 1.382 296 C CA -1.223 57.889 59.018 0.157 0.000 1.254 296 C CB 0.584 28.406 27.740 0.137 0.000 1.555 296 C HN 0.622 nan 8.230 nan 0.000 0.463 297 L N 2.632 123.923 121.223 0.113 0.000 2.305 297 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 297 L C 1.058 178.043 176.870 0.191 0.000 1.085 297 L CA 0.230 55.104 54.840 0.056 0.000 0.813 297 L CB 0.541 42.517 42.059 -0.140 0.000 1.157 297 L HN 0.919 nan 8.230 nan 0.000 0.436 298 R N 4.817 125.428 120.500 0.185 0.000 2.504 298 R HA 0.061 4.401 4.340 -0.000 0.000 0.291 298 R C -2.023 174.398 176.300 0.202 0.000 0.974 298 R CA -0.542 55.669 56.100 0.184 0.000 1.077 298 R CB -0.151 30.233 30.300 0.139 0.000 0.926 298 R HN 0.441 nan 8.270 nan 0.000 0.407 299 P HA 0.015 nan 4.420 nan 0.000 0.252 299 P C -0.127 177.263 177.300 0.150 0.000 1.218 299 P CA 0.690 63.914 63.100 0.207 0.000 0.807 299 P CB 0.483 32.312 31.700 0.215 0.000 1.072 300 M N -2.534 117.122 119.600 0.095 0.000 2.880 300 M HA 0.244 4.724 4.480 -0.000 0.000 0.269 300 M C -1.126 175.176 176.300 0.003 0.000 1.248 300 M CA -0.761 54.568 55.300 0.048 0.000 0.821 300 M CB 1.013 33.648 32.600 0.059 0.000 1.650 300 M HN -0.382 nan 8.290 nan 0.000 0.479 301 L N 1.834 123.030 121.223 -0.045 0.000 2.416 301 L HA 0.367 4.707 4.340 -0.000 0.000 0.216 301 L C 2.726 179.508 176.870 -0.147 0.000 1.098 301 L CA 2.121 56.915 54.840 -0.076 0.000 0.840 301 L CB -1.445 40.559 42.059 -0.092 0.000 0.981 301 L HN 0.974 nan 8.230 nan 0.000 0.462 302 A N 1.300 123.995 122.820 -0.208 0.000 1.896 302 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 302 A C -0.045 177.249 177.584 -0.483 0.000 1.206 302 A CA 2.405 54.206 52.037 -0.393 0.000 0.647 302 A CB -2.050 16.728 19.000 -0.370 0.000 0.828 302 A HN 0.356 nan 8.150 nan 0.000 0.455 303 P HA -0.186 nan 4.420 nan 0.000 0.215 303 P C 0.780 177.802 177.300 -0.464 0.000 1.157 303 P CA 1.840 64.526 63.100 -0.690 0.000 0.874 303 P CB -0.470 31.053 31.700 -0.295 0.000 0.790 304 N N -0.494 118.137 118.700 -0.115 0.000 2.244 304 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 304 N C 1.939 177.479 175.510 0.051 0.000 1.016 304 N CA 0.460 53.546 53.050 0.060 0.000 0.866 304 N CB -0.440 38.140 38.487 0.155 0.000 0.980 304 N HN 0.111 nan 8.380 nan 0.000 0.430 305 L N -0.430 120.730 121.223 -0.104 0.000 2.109 305 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 305 L C 1.795 178.576 176.870 -0.148 0.000 1.086 305 L CA 0.973 55.740 54.840 -0.122 0.000 0.760 305 L CB -0.441 41.467 42.059 -0.252 0.000 0.910 305 L HN 0.280 nan 8.230 nan 0.000 0.437 306 Y N 0.605 120.675 120.300 -0.383 0.000 2.128 306 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 306 Y C 2.660 178.470 175.900 -0.149 0.000 1.154 306 Y CA 1.112 58.970 58.100 -0.404 0.000 1.149 306 Y CB -0.039 37.915 38.460 -0.843 0.000 0.976 306 Y HN 0.289 nan 8.280 nan 0.000 0.505 307 N N -0.554 118.186 118.700 0.068 0.000 2.104 307 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 307 N C 1.546 177.052 175.510 -0.006 0.000 1.024 307 N CA 1.584 54.676 53.050 0.070 0.000 0.853 307 N CB -0.816 37.697 38.487 0.043 0.000 1.008 307 N HN 0.407 nan 8.380 nan 0.000 0.424 308 Y N 1.202 121.503 120.300 0.002 0.000 2.242 308 Y HA 0.024 4.574 4.550 0.000 0.000 0.291 308 Y C 2.310 178.207 175.900 -0.004 0.000 1.137 308 Y CA 0.663 58.759 58.100 -0.005 0.000 1.181 308 Y CB -0.182 38.258 38.460 -0.032 0.000 0.989 308 Y HN -0.004 nan 8.280 nan 0.000 0.527 309 L N -0.476 120.824 121.223 0.128 0.000 2.046 309 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 309 L C 2.648 179.561 176.870 0.072 0.000 1.077 309 L CA 1.593 56.478 54.840 0.074 0.000 0.747 309 L CB -0.491 41.575 42.059 0.012 0.000 0.896 309 L HN 0.153 nan 8.230 nan 0.000 0.432 310 R N 0.633 121.176 120.500 0.072 0.000 2.073 310 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 310 R C 2.320 178.639 176.300 0.032 0.000 1.134 310 R CA 1.549 57.683 56.100 0.056 0.000 0.952 310 R CB -0.007 30.329 30.300 0.062 0.000 0.850 310 R HN 0.275 nan 8.270 nan 0.000 0.433 311 K N 0.281 120.685 120.400 0.007 0.000 2.057 311 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 311 K C 2.111 178.723 176.600 0.019 0.000 1.050 311 K CA 1.269 57.547 56.287 -0.015 0.000 0.935 311 K CB -0.096 32.347 32.500 -0.095 0.000 0.715 311 K HN 0.220 nan 8.250 nan 0.000 0.439 312 L N 0.853 122.110 121.223 0.057 0.000 2.275 312 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 312 L C 1.880 178.782 176.870 0.053 0.000 1.119 312 L CA 0.825 55.710 54.840 0.076 0.000 0.790 312 L CB -0.346 41.785 42.059 0.120 0.000 0.919 312 L HN 0.185 nan 8.230 nan 0.000 0.443 313 D N 0.444 120.873 120.400 0.048 0.000 2.309 313 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 313 D C 2.100 178.420 176.300 0.032 0.000 0.968 313 D CA 0.900 54.925 54.000 0.041 0.000 0.882 313 D CB 0.198 41.025 40.800 0.046 0.000 0.918 313 D HN 0.161 nan 8.370 nan 0.000 0.503 314 R N -0.855 119.662 120.500 0.028 0.000 2.299 314 R HA 0.278 4.618 4.340 -0.000 0.000 0.197 314 R C 1.258 177.571 176.300 0.021 0.000 0.971 314 R CA 0.771 56.883 56.100 0.021 0.000 1.030 314 R CB 0.468 30.777 30.300 0.015 0.000 0.932 314 R HN 0.113 nan 8.270 nan 0.000 0.477 315 A N -0.146 122.689 122.820 0.026 0.000 2.141 315 A HA 0.296 4.616 4.320 -0.000 0.000 0.196 315 A C 0.415 178.013 177.584 0.024 0.000 1.502 315 A CA -0.263 51.789 52.037 0.025 0.000 1.075 315 A CB 0.669 19.687 19.000 0.029 0.000 1.217 315 A HN 0.011 nan 8.150 nan 0.000 0.477 316 L N 2.077 123.316 121.223 0.027 0.000 2.334 316 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 316 L C -2.148 174.732 176.870 0.016 0.000 1.036 316 L CA -2.125 52.728 54.840 0.021 0.000 0.807 316 L CB 1.186 43.260 42.059 0.025 0.000 1.231 316 L HN 0.160 nan 8.230 nan 0.000 0.438 317 P HA 0.037 nan 4.420 nan 0.000 0.274 317 P C -1.075 176.227 177.300 0.003 0.000 1.231 317 P CA -0.374 62.729 63.100 0.006 0.000 0.790 317 P CB 0.983 32.683 31.700 0.000 0.000 0.951 318 D N 2.355 122.759 120.400 0.007 0.000 2.345 318 D HA 0.167 4.807 4.640 -0.000 0.000 0.247 318 D C -1.841 174.456 176.300 -0.005 0.000 1.108 318 D CA -1.091 52.914 54.000 0.008 0.000 0.894 318 D CB 0.593 41.404 40.800 0.018 0.000 1.203 318 D HN 0.260 nan 8.370 nan 0.000 0.430 319 P HA 0.387 nan 4.420 nan 0.000 0.282 319 P C -0.579 176.704 177.300 -0.028 0.000 1.259 319 P CA -0.598 62.497 63.100 -0.008 0.000 0.826 319 P CB 1.157 32.852 31.700 -0.009 0.000 1.064 320 I N 1.448 122.014 120.570 -0.006 0.000 2.325 320 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 320 I C 0.662 176.753 176.117 -0.043 0.000 1.019 320 I CA 0.001 61.294 61.300 -0.011 0.000 1.302 320 I CB 0.583 38.599 38.000 0.028 0.000 1.401 320 I HN 0.096 nan 8.210 nan 0.000 0.485 321 K N 8.278 128.609 120.400 -0.115 0.000 2.413 321 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 321 K C -0.872 175.747 176.600 0.032 0.000 0.946 321 K CA -0.532 55.607 56.287 -0.246 0.000 0.823 321 K CB 2.027 34.025 32.500 -0.838 0.000 1.109 321 K HN 0.580 nan 8.250 nan 0.000 0.427 322 I N -0.717 120.026 120.570 0.289 0.000 3.191 322 I HA 0.763 4.933 4.170 -0.000 0.000 0.313 322 I C -1.312 175.074 176.117 0.449 0.000 1.193 322 I CA -1.276 60.204 61.300 0.301 0.000 0.968 322 I CB 1.930 39.954 38.000 0.039 0.000 1.262 322 I HN 0.554 nan 8.210 nan 0.000 0.456 323 F N 0.422 120.396 119.950 0.039 0.000 2.693 323 F HA 0.807 5.334 4.527 0.000 0.000 0.309 323 F C -1.434 174.286 175.800 -0.133 0.000 1.129 323 F CA -0.631 57.308 58.000 -0.102 0.000 0.948 323 F CB 1.473 40.288 39.000 -0.308 0.000 1.315 323 F HN 0.847 nan 8.300 nan 0.000 0.447 324 E N 2.109 122.190 120.200 -0.197 0.000 2.356 324 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 324 E C -2.051 174.523 176.600 -0.043 0.000 0.904 324 E CA -0.829 55.409 56.400 -0.270 0.000 0.757 324 E CB 2.612 32.180 29.700 -0.219 0.000 1.232 324 E HN 0.771 nan 8.360 nan 0.000 0.442 325 I N 2.967 123.521 120.570 -0.027 0.000 2.466 325 I HA 0.742 4.912 4.170 -0.000 0.000 0.289 325 I C 0.078 176.193 176.117 -0.003 0.000 1.026 325 I CA -0.513 60.813 61.300 0.044 0.000 1.078 325 I CB 2.049 40.127 38.000 0.130 0.000 1.249 325 I HN 0.674 nan 8.210 nan 0.000 0.429 326 G N 5.497 114.283 108.800 -0.022 0.000 2.451 326 G HA2 0.443 4.403 3.960 -0.000 0.000 0.292 326 G HA3 0.443 4.403 3.960 -0.000 0.000 0.292 326 G C -3.379 171.459 174.900 -0.103 0.000 1.427 326 G CA -0.928 44.148 45.100 -0.040 0.000 0.792 326 G HN 0.210 nan 8.290 nan 0.000 0.498 327 P HA 0.451 nan 4.420 nan 0.000 0.268 327 P C -0.446 176.666 177.300 -0.313 0.000 1.205 327 P CA -0.084 62.880 63.100 -0.226 0.000 0.771 327 P CB 0.801 32.491 31.700 -0.018 0.000 0.858 328 C N 2.806 121.650 119.300 -0.760 0.000 2.994 328 C HA 0.606 5.066 4.460 -0.000 0.000 0.305 328 C C -1.212 173.208 174.990 -0.950 0.000 1.251 328 C CA -0.280 58.323 59.018 -0.691 0.000 1.478 328 C CB 1.069 28.239 27.740 -0.950 0.000 1.922 328 C HN 0.496 nan 8.230 nan 0.000 0.472 329 Y N 0.892 121.145 120.300 -0.079 0.000 2.457 329 Y HA 0.735 5.285 4.550 0.000 0.000 0.343 329 Y C 0.189 176.363 175.900 0.455 0.000 0.994 329 Y CA -0.730 57.501 58.100 0.219 0.000 1.031 329 Y CB 1.325 39.880 38.460 0.159 0.000 1.246 329 Y HN 0.480 nan 8.280 nan 0.000 0.449 330 R N 1.695 122.607 120.500 0.687 0.000 2.566 330 R HA 0.396 4.736 4.340 -0.000 0.000 0.271 330 R C -1.366 175.135 176.300 0.334 0.000 1.071 330 R CA -1.188 55.177 56.100 0.442 0.000 0.915 330 R CB 2.542 33.052 30.300 0.351 0.000 1.228 330 R HN 0.550 nan 8.270 nan 0.000 0.449 331 K N 2.348 122.700 120.400 -0.081 0.000 2.368 331 K HA 0.150 4.470 4.320 -0.000 0.000 0.282 331 K C -0.178 176.410 176.600 -0.020 0.000 1.035 331 K CA 0.033 56.231 56.287 -0.150 0.000 0.973 331 K CB 0.689 32.944 32.500 -0.408 0.000 0.957 331 K HN 0.370 nan 8.250 nan 0.000 0.474 332 E N 0.883 121.099 120.200 0.027 0.000 2.369 332 E HA 0.177 4.527 4.350 -0.000 0.000 0.270 332 E C -0.182 176.393 176.600 -0.041 0.000 0.909 332 E CA -0.532 55.844 56.400 -0.040 0.000 0.775 332 E CB 2.093 31.778 29.700 -0.025 0.000 1.270 332 E HN 0.390 nan 8.360 nan 0.000 0.445 333 S N 0.272 115.915 115.700 -0.095 0.000 2.475 333 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 333 S C 0.428 175.001 174.600 -0.046 0.000 1.042 333 S CA 0.207 58.372 58.200 -0.058 0.000 0.935 333 S CB 0.148 63.309 63.200 -0.066 0.000 0.801 333 S HN 0.536 nan 8.310 nan 0.000 0.509 334 D N 0.284 120.627 120.400 -0.095 0.000 2.304 334 D HA 0.476 5.116 4.640 -0.000 0.000 0.247 334 D C 0.709 177.044 176.300 0.058 0.000 1.089 334 D CA 0.070 54.060 54.000 -0.016 0.000 0.910 334 D CB 1.106 41.905 40.800 -0.002 0.000 1.199 334 D HN 0.139 nan 8.370 nan 0.000 0.426 335 G N 1.734 110.580 108.800 0.077 0.000 3.443 335 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.252 335 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.252 335 G C 0.879 175.823 174.900 0.074 0.000 1.015 335 G CA -0.322 44.827 45.100 0.082 0.000 0.891 335 G HN 0.318 nan 8.290 nan 0.000 0.510 336 K N 0.551 121.000 120.400 0.081 0.000 2.242 336 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 336 K C 1.260 177.886 176.600 0.043 0.000 1.050 336 K CA 0.675 56.996 56.287 0.057 0.000 0.981 336 K CB 0.481 33.014 32.500 0.055 0.000 0.795 336 K HN 0.208 nan 8.250 nan 0.000 0.477 337 E N -0.471 119.766 120.200 0.062 0.000 2.572 337 E HA 0.121 4.471 4.350 -0.000 0.000 0.220 337 E C -0.779 175.662 176.600 -0.265 0.000 0.945 337 E CA 0.115 56.469 56.400 -0.077 0.000 1.070 337 E CB 0.549 30.188 29.700 -0.102 0.000 1.090 337 E HN 0.240 nan 8.360 nan 0.000 0.506 338 H N -1.174 117.865 119.070 -0.051 0.000 2.622 338 H HA 0.615 5.170 4.556 -0.000 0.000 0.363 338 H C -0.797 174.511 175.328 -0.034 0.000 1.151 338 H CA -0.606 55.390 56.048 -0.088 0.000 1.184 338 H CB 1.566 31.281 29.762 -0.079 0.000 1.643 338 H HN -0.117 nan 8.280 nan 0.000 0.531 339 L N 1.087 122.359 121.223 0.081 0.000 2.370 339 L HA 0.347 4.687 4.340 -0.000 0.000 0.266 339 L C 0.911 177.909 176.870 0.213 0.000 1.002 339 L CA -0.591 54.329 54.840 0.133 0.000 0.818 339 L CB 2.393 44.530 42.059 0.130 0.000 1.325 339 L HN 0.716 nan 8.230 nan 0.000 0.418 340 E N 0.418 120.766 120.200 0.247 0.000 2.216 340 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 340 E C 0.073 176.879 176.600 0.344 0.000 0.988 340 E CA 0.598 57.219 56.400 0.368 0.000 0.834 340 E CB 0.513 30.468 29.700 0.425 0.000 0.772 340 E HN 0.467 nan 8.360 nan 0.000 0.479 341 E N 0.660 120.965 120.200 0.176 0.000 2.145 341 E HA 0.262 4.612 4.350 -0.000 0.000 0.262 341 E C -1.013 175.581 176.600 -0.011 0.000 0.883 341 E CA -0.509 55.805 56.400 -0.143 0.000 0.748 341 E CB 0.520 30.198 29.700 -0.036 0.000 1.140 341 E HN -0.066 nan 8.360 nan 0.000 0.417 342 F N 0.630 120.400 119.950 -0.299 0.000 2.764 342 F HA 0.740 5.267 4.527 0.001 0.000 0.347 342 F C -0.934 174.775 175.800 -0.151 0.000 1.151 342 F CA -1.063 56.849 58.000 -0.147 0.000 1.021 342 F CB 1.345 40.307 39.000 -0.064 0.000 1.438 342 F HN 0.013 nan 8.300 nan 0.000 0.516 343 T N 2.402 116.985 114.554 0.049 0.000 2.879 343 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 343 T C -0.938 173.812 174.700 0.083 0.000 0.993 343 T CA -0.408 61.659 62.100 -0.056 0.000 0.975 343 T CB 1.253 70.139 68.868 0.030 0.000 0.981 343 T HN 0.750 nan 8.240 nan 0.000 0.439 344 M N 3.671 123.256 119.600 -0.024 0.000 2.508 344 M HA 0.674 5.154 4.480 -0.000 0.000 0.327 344 M C -1.551 174.795 176.300 0.077 0.000 1.160 344 M CA -1.237 54.120 55.300 0.096 0.000 0.980 344 M CB 1.602 34.233 32.600 0.053 0.000 1.693 344 M HN 0.570 nan 8.290 nan 0.000 0.452 345 L N 4.243 125.544 121.223 0.130 0.000 2.322 345 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 345 L C -1.535 175.361 176.870 0.042 0.000 1.014 345 L CA 0.082 54.974 54.840 0.085 0.000 0.815 345 L CB 1.544 43.653 42.059 0.084 0.000 1.247 345 L HN 0.827 nan 8.230 nan 0.000 0.421 346 N N 4.209 122.888 118.700 -0.035 0.000 2.480 346 N HA 0.572 5.312 4.740 -0.000 0.000 0.289 346 N C -1.504 173.926 175.510 -0.134 0.000 1.073 346 N CA -0.682 52.289 53.050 -0.131 0.000 0.885 346 N CB 1.029 39.434 38.487 -0.136 0.000 1.421 346 N HN 0.577 nan 8.380 nan 0.000 0.503 347 F N 1.893 121.690 119.950 -0.256 0.000 2.523 347 F HA 0.894 5.420 4.527 -0.000 0.000 0.329 347 F C -0.298 175.492 175.800 -0.017 0.000 1.061 347 F CA -0.999 56.837 58.000 -0.275 0.000 0.967 347 F CB 0.800 39.264 39.000 -0.894 0.000 1.218 347 F HN 0.447 nan 8.300 nan 0.000 0.480 348 C N 0.880 120.428 119.300 0.413 0.000 3.312 348 C HA 0.770 5.230 4.460 -0.000 0.000 0.332 348 C C -1.395 173.854 174.990 0.432 0.000 1.340 348 C CA -0.688 58.533 59.018 0.339 0.000 1.265 348 C CB 1.277 29.037 27.740 0.034 0.000 1.563 348 C HN 1.262 nan 8.230 nan 0.000 0.471 349 Q N 1.521 121.531 119.800 0.350 0.000 2.331 349 Q HA 0.752 5.092 4.340 -0.000 0.000 0.272 349 Q C -1.643 174.496 176.000 0.232 0.000 1.062 349 Q CA -0.521 55.410 55.803 0.214 0.000 0.806 349 Q CB 2.188 31.039 28.738 0.187 0.000 1.312 349 Q HN 0.963 nan 8.270 nan 0.000 0.431 350 M N 3.590 123.285 119.600 0.158 0.000 2.393 350 M HA 0.686 5.165 4.480 -0.000 0.000 0.299 350 M C -0.356 176.019 176.300 0.125 0.000 1.103 350 M CA 0.446 55.862 55.300 0.193 0.000 0.910 350 M CB 1.820 34.511 32.600 0.151 0.000 1.659 350 M HN 0.916 nan 8.290 nan 0.000 0.445 351 G N 2.092 110.971 108.800 0.132 0.000 2.659 351 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 351 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 351 G C -1.053 173.889 174.900 0.070 0.000 1.191 351 G CA -0.298 44.854 45.100 0.086 0.000 1.141 351 G HN 0.787 nan 8.290 nan 0.000 0.581 352 S N 0.903 116.631 115.700 0.047 0.000 2.593 352 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 352 S C 1.452 176.075 174.600 0.039 0.000 1.334 352 S CA 1.484 59.705 58.200 0.036 0.000 1.015 352 S CB 0.871 64.084 63.200 0.022 0.000 0.912 352 S HN 2.617 nan 8.310 nan 0.000 0.541 353 G N 0.186 109.007 108.800 0.036 0.000 2.155 353 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 353 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 353 G C 0.229 175.164 174.900 0.059 0.000 0.983 353 G CA 0.096 45.221 45.100 0.041 0.000 0.676 353 G HN 0.779 nan 8.290 nan 0.000 0.528 354 C N 2.815 122.151 119.300 0.060 0.000 2.861 354 C HA 0.581 5.041 4.460 -0.000 0.000 0.542 354 C C 1.374 176.380 174.990 0.027 0.000 1.074 354 C CA 0.071 59.128 59.018 0.066 0.000 1.232 354 C CB -2.053 25.735 27.740 0.081 0.000 1.433 354 C HN 0.742 nan 8.230 nan 0.000 0.606 355 T N -1.995 112.583 114.554 0.040 0.000 2.945 355 T HA 0.359 4.709 4.350 -0.000 0.000 0.286 355 T C 1.027 175.747 174.700 0.033 0.000 1.025 355 T CA -0.766 61.348 62.100 0.023 0.000 1.039 355 T CB 1.393 70.279 68.868 0.029 0.000 1.068 355 T HN 0.501 nan 8.240 nan 0.000 0.497 356 R N 0.351 120.861 120.500 0.016 0.000 2.096 356 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 356 R C 2.176 178.511 176.300 0.059 0.000 1.127 356 R CA 1.814 57.931 56.100 0.028 0.000 0.968 356 R CB -0.264 30.043 30.300 0.012 0.000 0.861 356 R HN 0.925 nan 8.270 nan 0.000 0.440 357 E N 0.229 120.461 120.200 0.054 0.000 2.077 357 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 357 E C 1.401 178.053 176.600 0.087 0.000 0.989 357 E CA 1.661 58.101 56.400 0.066 0.000 0.800 357 E CB -0.088 29.643 29.700 0.051 0.000 0.746 357 E HN 0.525 nan 8.360 nan 0.000 0.452 358 N N 0.059 118.813 118.700 0.089 0.000 2.142 358 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 358 N C 1.913 177.521 175.510 0.163 0.000 1.023 358 N CA 0.760 53.879 53.050 0.113 0.000 0.852 358 N CB -0.079 38.472 38.487 0.107 0.000 0.998 358 N HN 0.111 nan 8.380 nan 0.000 0.424 359 L N 1.919 123.245 121.223 0.171 0.000 2.017 359 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 359 L C 1.754 178.762 176.870 0.230 0.000 1.073 359 L CA 1.763 56.743 54.840 0.233 0.000 0.745 359 L CB -0.455 41.706 42.059 0.171 0.000 0.894 359 L HN 0.141 nan 8.230 nan 0.000 0.432 360 E N -1.235 119.067 120.200 0.171 0.000 2.150 360 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 360 E C 2.236 178.944 176.600 0.179 0.000 0.985 360 E CA 1.121 57.626 56.400 0.175 0.000 0.814 360 E CB -0.122 29.666 29.700 0.147 0.000 0.752 360 E HN 0.582 nan 8.360 nan 0.000 0.466 361 S N 0.560 116.354 115.700 0.157 0.000 2.368 361 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 361 S C 1.980 176.666 174.600 0.143 0.000 1.029 361 S CA 0.636 58.919 58.200 0.138 0.000 0.988 361 S CB -0.014 63.251 63.200 0.109 0.000 0.838 361 S HN 0.118 nan 8.310 nan 0.000 0.462 362 I N 1.748 122.418 120.570 0.166 0.000 2.202 362 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 362 I C 2.311 178.519 176.117 0.151 0.000 1.091 362 I CA 1.167 62.548 61.300 0.134 0.000 1.368 362 I CB -1.373 36.703 38.000 0.126 0.000 1.058 362 I HN 0.361 nan 8.210 nan 0.000 0.410 363 I N 0.642 121.359 120.570 0.245 0.000 2.163 363 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 363 I C 2.528 178.635 176.117 -0.016 0.000 1.085 363 I CA 1.609 63.055 61.300 0.244 0.000 1.347 363 I CB -0.586 37.579 38.000 0.274 0.000 1.044 363 I HN 0.218 nan 8.210 nan 0.000 0.408 364 T N 0.039 114.613 114.554 0.033 0.000 2.708 364 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 364 T C 1.507 176.253 174.700 0.077 0.000 1.037 364 T CA 1.654 63.804 62.100 0.084 0.000 1.146 364 T CB -0.320 68.719 68.868 0.285 0.000 0.865 364 T HN 0.298 nan 8.240 nan 0.000 0.435 365 D N 0.531 120.997 120.400 0.111 0.000 2.117 365 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 365 D C 1.671 178.005 176.300 0.057 0.000 0.987 365 D CA 0.598 54.682 54.000 0.140 0.000 0.829 365 D CB -0.472 40.446 40.800 0.197 0.000 0.961 365 D HN 0.293 nan 8.370 nan 0.000 0.460 366 F N 1.384 121.149 119.950 -0.309 0.000 2.069 366 F HA -0.121 4.406 4.527 0.000 0.000 0.298 366 F C 2.043 177.472 175.800 -0.618 0.000 1.113 366 F CA 1.271 58.695 58.000 -0.960 0.000 1.214 366 F CB -0.542 37.916 39.000 -0.903 0.000 0.978 366 F HN -0.104 nan 8.300 nan 0.000 0.474 367 L N -0.055 120.793 121.223 -0.624 0.000 2.141 367 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 367 L C 2.027 178.728 176.870 -0.281 0.000 1.094 367 L CA 1.589 56.065 54.840 -0.607 0.000 0.763 367 L CB -0.878 40.842 42.059 -0.565 0.000 0.908 367 L HN 0.246 nan 8.230 nan 0.000 0.437 368 N N -1.140 117.501 118.700 -0.098 0.000 2.270 368 N HA -0.211 4.529 4.740 -0.000 0.000 0.181 368 N C 1.829 177.297 175.510 -0.070 0.000 1.016 368 N CA 0.599 53.648 53.050 -0.002 0.000 0.870 368 N CB -0.054 38.483 38.487 0.084 0.000 0.979 368 N HN 0.327 nan 8.380 nan 0.000 0.431 369 H N 1.104 120.040 119.070 -0.223 0.000 2.357 369 H HA 0.053 4.609 4.556 0.000 0.000 0.301 369 H C 1.798 176.953 175.328 -0.289 0.000 1.082 369 H CA 1.300 57.221 56.048 -0.212 0.000 1.342 369 H CB -0.097 29.520 29.762 -0.242 0.000 1.389 369 H HN 0.107 nan 8.280 nan 0.000 0.511 370 L N -0.917 120.035 121.223 -0.451 0.000 2.313 370 L HA 0.096 4.436 4.340 -0.000 0.000 0.214 370 L C 1.391 178.039 176.870 -0.370 0.000 1.119 370 L CA 0.683 55.229 54.840 -0.491 0.000 0.809 370 L CB -0.213 41.466 42.059 -0.633 0.000 0.933 370 L HN 0.674 nan 8.230 nan 0.000 0.449 371 G N 1.286 109.917 108.800 -0.281 0.000 2.204 371 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 371 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 371 G C -0.166 174.630 174.900 -0.173 0.000 1.062 371 G CA -0.285 44.696 45.100 -0.199 0.000 0.798 371 G HN 0.267 nan 8.290 nan 0.000 0.496 372 I N 0.393 120.878 120.570 -0.141 0.000 2.406 372 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 372 I C -0.020 176.182 176.117 0.141 0.000 0.999 372 I CA -0.916 60.340 61.300 -0.074 0.000 1.124 372 I CB 1.634 39.536 38.000 -0.162 0.000 1.289 372 I HN 0.107 nan 8.210 nan 0.000 0.441 373 D N 6.237 126.752 120.400 0.192 0.000 2.382 373 D HA 0.460 5.100 4.640 -0.000 0.000 0.245 373 D C -0.897 175.637 176.300 0.390 0.000 1.120 373 D CA 0.589 54.723 54.000 0.224 0.000 0.890 373 D CB 0.629 41.502 40.800 0.122 0.000 1.201 373 D HN 0.285 nan 8.370 nan 0.000 0.433 374 F N 0.070 120.064 119.950 0.073 0.000 2.779 374 F HA 0.671 5.198 4.527 0.001 0.000 0.316 374 F C -1.677 174.140 175.800 0.028 0.000 1.164 374 F CA -1.270 56.775 58.000 0.074 0.000 0.924 374 F CB 1.075 40.141 39.000 0.110 0.000 1.348 374 F HN 0.109 nan 8.300 nan 0.000 0.467 375 K N 1.533 121.997 120.400 0.106 0.000 2.513 375 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 375 K C -1.883 174.848 176.600 0.217 0.000 0.939 375 K CA -0.454 55.833 56.287 0.000 0.000 0.793 375 K CB 1.795 34.268 32.500 -0.045 0.000 1.241 375 K HN 0.771 nan 8.250 nan 0.000 0.431 376 I N 4.897 125.601 120.570 0.222 0.000 2.315 376 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 376 I C -0.249 175.927 176.117 0.098 0.000 1.006 376 I CA -1.133 60.288 61.300 0.202 0.000 1.265 376 I CB 1.301 39.443 38.000 0.236 0.000 1.387 376 I HN 0.354 nan 8.210 nan 0.000 0.475 377 V N 3.133 123.088 119.914 0.067 0.000 2.495 377 V HA 1.035 5.155 4.120 -0.000 0.000 0.298 377 V C -0.088 176.021 176.094 0.026 0.000 1.031 377 V CA 0.008 62.329 62.300 0.036 0.000 0.871 377 V CB 1.141 32.978 31.823 0.022 0.000 0.988 377 V HN 0.903 nan 8.190 nan 0.000 0.432 378 G N 3.610 112.421 108.800 0.019 0.000 3.453 378 G HA2 0.635 4.595 3.960 -0.000 0.000 0.165 378 G HA3 0.635 4.595 3.960 -0.000 0.000 0.165 378 G C -1.102 173.803 174.900 0.007 0.000 1.220 378 G CA 0.611 45.718 45.100 0.011 0.000 1.305 378 G HN 1.195 nan 8.290 nan 0.000 0.695 386 D N 0.465 120.806 120.400 -0.098 0.000 2.358 386 D HA 0.492 5.132 4.640 -0.000 0.000 0.258 386 D C 0.106 176.361 176.300 -0.076 0.000 1.223 386 D CA 0.583 54.538 54.000 -0.075 0.000 0.886 386 D CB 0.854 41.607 40.800 -0.079 0.000 1.120 386 D HN 0.222 nan 8.370 nan 0.000 0.482 387 T N 4.403 118.931 114.554 -0.043 0.000 2.829 387 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 387 T C -0.135 174.552 174.700 -0.021 0.000 0.999 387 T CA -0.646 61.434 62.100 -0.033 0.000 0.983 387 T CB 0.841 69.698 68.868 -0.017 0.000 0.968 387 T HN 0.225 nan 8.240 nan 0.000 0.446 388 L N 2.061 123.270 121.223 -0.022 0.000 2.371 388 L HA 0.710 5.050 4.340 -0.000 0.000 0.262 388 L C -0.893 175.962 176.870 -0.024 0.000 1.006 388 L CA -1.231 53.603 54.840 -0.009 0.000 0.818 388 L CB 2.093 44.158 42.059 0.010 0.000 1.354 388 L HN 0.432 nan 8.230 nan 0.000 0.415 389 D N 1.096 121.489 120.400 -0.011 0.000 2.505 389 D HA 0.427 5.067 4.640 -0.000 0.000 0.249 389 D C -0.858 175.442 176.300 -0.000 0.000 1.082 389 D CA -0.258 53.724 54.000 -0.030 0.000 0.839 389 D CB 3.171 43.959 40.800 -0.021 0.000 1.317 389 D HN 0.057 nan 8.370 nan 0.000 0.497 390 V N 3.687 123.578 119.914 -0.039 0.000 2.333 390 V HA 0.325 4.445 4.120 -0.000 0.000 0.274 390 V C 0.230 176.363 176.094 0.065 0.000 1.028 390 V CA -0.454 61.871 62.300 0.042 0.000 0.851 390 V CB 0.700 32.494 31.823 -0.048 0.000 1.000 390 V HN 0.402 nan 8.190 nan 0.000 0.456 391 M N 3.851 123.529 119.600 0.130 0.000 2.578 391 M HA 0.496 4.976 4.480 -0.000 0.000 0.321 391 M C -0.369 176.035 176.300 0.172 0.000 1.182 391 M CA -0.414 54.952 55.300 0.111 0.000 0.965 391 M CB 1.620 34.253 32.600 0.054 0.000 1.694 391 M HN 0.663 nan 8.290 nan 0.000 0.461 392 H N 0.854 119.960 119.070 0.059 0.000 2.866 392 H HA 0.425 4.981 4.556 0.000 0.000 0.287 392 H C 0.469 175.806 175.328 0.015 0.000 1.106 392 H CA 0.930 57.008 56.048 0.049 0.000 1.396 392 H CB 0.565 30.354 29.762 0.044 0.000 1.469 392 H HN 0.938 nan 8.280 nan 0.000 0.500 393 G N 5.207 113.865 108.800 -0.236 0.000 2.556 393 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.283 393 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.283 393 G C 0.640 175.517 174.900 -0.038 0.000 1.177 393 G CA 0.741 45.755 45.100 -0.144 0.000 0.978 393 G HN 0.685 nan 8.290 nan 0.000 0.554 394 D N 0.076 120.473 120.400 -0.005 0.000 2.328 394 D HA 0.416 5.056 4.640 -0.000 0.000 0.221 394 D C 0.866 177.179 176.300 0.023 0.000 1.072 394 D CA 0.112 54.117 54.000 0.008 0.000 0.850 394 D CB 0.366 41.172 40.800 0.008 0.000 0.922 394 D HN 0.508 nan 8.370 nan 0.000 0.516 395 L N 1.247 122.499 121.223 0.048 0.000 2.275 395 L HA 0.296 4.636 4.340 -0.000 0.000 0.288 395 L C -0.251 176.639 176.870 0.034 0.000 1.046 395 L CA -0.792 54.072 54.840 0.040 0.000 0.805 395 L CB 1.230 43.330 42.059 0.067 0.000 1.193 395 L HN 0.002 nan 8.230 nan 0.000 0.426 396 E N 3.827 124.019 120.200 -0.014 0.000 2.180 396 E HA 0.065 4.415 4.350 -0.000 0.000 0.283 396 E C 0.102 176.669 176.600 -0.055 0.000 1.061 396 E CA -0.436 55.944 56.400 -0.034 0.000 0.861 396 E CB 0.831 30.496 29.700 -0.057 0.000 1.056 396 E HN 0.725 nan 8.360 nan 0.000 0.407 397 L N 3.398 124.599 121.223 -0.037 0.000 2.249 397 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 397 L C 0.743 177.463 176.870 -0.250 0.000 1.090 397 L CA 0.873 55.697 54.840 -0.026 0.000 0.802 397 L CB 0.017 42.142 42.059 0.110 0.000 0.947 397 L HN 0.479 nan 8.230 nan 0.000 0.453 398 S N -2.396 113.057 115.700 -0.412 0.000 2.565 398 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 398 S C -1.057 173.318 174.600 -0.374 0.000 1.153 398 S CA -0.546 57.256 58.200 -0.663 0.000 0.835 398 S CB 1.387 63.544 63.200 -1.738 0.000 1.122 398 S HN -0.084 nan 8.310 nan 0.000 0.462 399 S N 1.200 116.717 115.700 -0.305 0.000 2.502 399 S HA 0.885 5.355 4.470 -0.000 0.000 0.304 399 S C -0.715 173.779 174.600 -0.177 0.000 1.097 399 S CA -0.306 57.790 58.200 -0.174 0.000 1.045 399 S CB 1.396 64.536 63.200 -0.100 0.000 1.019 399 S HN 1.121 nan 8.310 nan 0.000 0.481 400 A N 2.141 124.889 122.820 -0.121 0.000 2.454 400 A HA 0.925 5.245 4.320 -0.000 0.000 0.302 400 A C -0.760 176.792 177.584 -0.052 0.000 1.079 400 A CA -0.836 51.144 52.037 -0.095 0.000 0.731 400 A CB 1.504 20.460 19.000 -0.074 0.000 1.299 400 A HN 1.193 nan 8.150 nan 0.000 0.413 401 V N 0.100 119.989 119.914 -0.042 0.000 3.007 401 V HA 0.829 4.949 4.120 -0.000 0.000 0.311 401 V C -1.431 174.497 176.094 -0.277 0.000 1.120 401 V CA -0.595 61.636 62.300 -0.114 0.000 0.980 401 V CB 1.899 33.683 31.823 -0.066 0.000 1.033 401 V HN 0.895 nan 8.190 nan 0.000 0.429 402 V N 5.039 124.751 119.914 -0.337 0.000 2.357 402 V HA 0.765 4.885 4.120 -0.000 0.000 0.284 402 V C 1.076 176.772 176.094 -0.665 0.000 1.018 402 V CA 0.513 62.560 62.300 -0.422 0.000 0.841 402 V CB 0.744 32.441 31.823 -0.210 0.000 0.991 402 V HN 1.277 nan 8.190 nan 0.000 0.437 403 G N 6.054 114.107 108.800 -1.246 0.000 2.535 403 G HA2 0.566 4.526 3.960 -0.000 0.000 0.282 403 G HA3 0.566 4.526 3.960 -0.000 0.000 0.282 403 G C -2.424 172.142 174.900 -0.556 0.000 1.350 403 G CA -1.058 43.301 45.100 -1.236 0.000 1.039 403 G HN 0.569 nan 8.290 nan 0.000 0.509 404 P HA 0.367 nan 4.420 nan 0.000 0.274 404 P C -0.461 176.828 177.300 -0.018 0.000 1.246 404 P CA -0.037 63.009 63.100 -0.091 0.000 0.795 404 P CB 1.316 33.066 31.700 0.082 0.000 1.006 405 I N -4.587 116.097 120.570 0.191 0.000 2.969 405 I HA 0.459 4.629 4.170 -0.000 0.000 0.307 405 I C -2.284 173.953 176.117 0.199 0.000 1.149 405 I CA -3.117 58.287 61.300 0.173 0.000 1.008 405 I CB 1.843 39.982 38.000 0.231 0.000 1.232 405 I HN -0.018 nan 8.210 nan 0.000 0.435 406 P HA -0.159 nan 4.420 nan 0.000 0.217 406 P C 1.681 179.058 177.300 0.129 0.000 1.148 406 P CA 0.931 64.098 63.100 0.112 0.000 0.828 406 P CB 0.144 31.893 31.700 0.081 0.000 0.783 407 L N -0.015 121.315 121.223 0.179 0.000 2.127 407 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 407 L C 1.376 178.341 176.870 0.159 0.000 1.089 407 L CA 1.981 56.937 54.840 0.192 0.000 0.757 407 L CB -1.350 40.875 42.059 0.276 0.000 0.899 407 L HN -0.112 nan 8.230 nan 0.000 0.434 408 D N -0.340 120.187 120.400 0.211 0.000 2.149 408 D HA -0.286 4.354 4.640 -0.000 0.000 0.194 408 D C 2.212 178.531 176.300 0.031 0.000 1.001 408 D CA 1.542 55.622 54.000 0.133 0.000 0.849 408 D CB -0.284 40.703 40.800 0.311 0.000 0.939 408 D HN 0.418 nan 8.370 nan 0.000 0.449 409 R N 0.716 121.243 120.500 0.044 0.000 2.103 409 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 409 R C 1.943 178.189 176.300 -0.090 0.000 1.142 409 R CA 1.670 57.766 56.100 -0.006 0.000 0.960 409 R CB -0.090 30.212 30.300 0.003 0.000 0.858 409 R HN -0.003 nan 8.270 nan 0.000 0.439 410 E N -0.502 119.612 120.200 -0.144 0.000 2.265 410 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 410 E C 0.607 176.839 176.600 -0.613 0.000 0.996 410 E CA 1.293 57.481 56.400 -0.353 0.000 0.832 410 E CB -0.156 29.302 29.700 -0.403 0.000 0.756 410 E HN 0.488 nan 8.360 nan 0.000 0.491 411 W N -0.620 120.463 121.300 -0.362 0.000 3.132 411 W HA 0.424 5.084 4.660 0.000 0.000 0.364 411 W C 0.983 177.357 176.519 -0.242 0.000 1.129 411 W CA 0.231 57.335 57.345 -0.401 0.000 1.815 411 W CB 0.505 29.475 29.460 -0.817 0.000 1.099 411 W HN 0.151 nan 8.180 nan 0.000 0.605 412 G N 1.101 109.875 108.800 -0.044 0.000 2.225 412 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 412 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 412 G C 0.600 175.523 174.900 0.038 0.000 1.060 412 G CA 0.382 45.477 45.100 -0.009 0.000 0.833 412 G HN 0.122 nan 8.290 nan 0.000 0.498 413 I N 0.079 120.685 120.570 0.061 0.000 2.490 413 I HA 0.144 4.314 4.170 -0.000 0.000 0.234 413 I C 1.756 177.940 176.117 0.112 0.000 1.066 413 I CA 1.736 63.099 61.300 0.106 0.000 1.405 413 I CB -0.870 37.224 38.000 0.158 0.000 1.191 413 I HN 0.338 nan 8.210 nan 0.000 0.433 414 D N 1.115 121.595 120.400 0.134 0.000 2.981 414 D HA -0.190 4.450 4.640 -0.000 0.000 0.223 414 D C 0.041 176.419 176.300 0.129 0.000 1.151 414 D CA 0.731 54.803 54.000 0.119 0.000 0.827 414 D CB -0.618 40.228 40.800 0.076 0.000 1.101 414 D HN 0.396 nan 8.370 nan 0.000 0.426 415 K N -0.232 120.278 120.400 0.183 0.000 2.482 415 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 415 K C -2.510 174.235 176.600 0.242 0.000 0.969 415 K CA -1.678 54.711 56.287 0.171 0.000 0.842 415 K CB 2.551 35.141 32.500 0.149 0.000 1.359 415 K HN -0.129 nan 8.250 nan 0.000 0.441 416 P HA 0.142 nan 4.420 nan 0.000 0.272 416 P C -0.918 176.535 177.300 0.255 0.000 1.240 416 P CA -0.128 63.044 63.100 0.120 0.000 0.791 416 P CB 0.520 32.246 31.700 0.043 0.000 0.978 417 W N 1.420 122.749 121.300 0.050 0.000 3.059 417 W HA 0.619 5.279 4.660 -0.000 0.000 0.329 417 W C -2.058 174.485 176.519 0.041 0.000 1.246 417 W CA -1.125 56.248 57.345 0.046 0.000 1.190 417 W CB 0.285 29.769 29.460 0.039 0.000 1.423 417 W HN 0.321 nan 8.180 nan 0.000 0.571 418 I N 0.446 121.253 120.570 0.396 0.000 2.865 418 I HA 1.048 5.218 4.170 -0.000 0.000 0.302 418 I C -0.241 176.141 176.117 0.441 0.000 1.140 418 I CA -1.087 60.351 61.300 0.230 0.000 1.021 418 I CB 2.248 40.348 38.000 0.166 0.000 1.233 418 I HN 0.755 nan 8.210 nan 0.000 0.427 419 G N 2.279 111.237 108.800 0.264 0.000 2.576 419 G HA2 0.829 4.789 3.960 -0.000 0.000 0.290 419 G HA3 0.829 4.789 3.960 -0.000 0.000 0.290 419 G C -2.170 172.568 174.900 -0.270 0.000 1.442 419 G CA -0.348 44.751 45.100 -0.001 0.000 0.792 419 G HN 1.206 nan 8.290 nan 0.000 0.491 420 A N -1.121 121.282 122.820 -0.695 0.000 2.566 420 A HA 0.902 5.222 4.320 -0.000 0.000 0.297 420 A C -0.297 177.027 177.584 -0.434 0.000 1.059 420 A CA 0.057 51.778 52.037 -0.526 0.000 0.691 420 A CB 1.703 20.433 19.000 -0.449 0.000 1.282 420 A HN 2.121 nan 8.150 nan 0.000 0.401 421 G N 0.344 108.997 108.800 -0.245 0.000 2.478 421 G HA2 0.647 4.607 3.960 -0.000 0.000 0.317 421 G HA3 0.647 4.607 3.960 -0.000 0.000 0.317 421 G C -1.307 173.545 174.900 -0.080 0.000 1.259 421 G CA -0.349 44.694 45.100 -0.095 0.000 0.933 421 G HN 0.394 nan 8.290 nan 0.000 0.478 422 F N 0.868 120.825 119.950 0.011 0.000 2.508 422 F HA 0.615 5.142 4.527 -0.000 0.000 0.325 422 F C 0.819 176.686 175.800 0.111 0.000 1.090 422 F CA -0.680 57.369 58.000 0.082 0.000 0.945 422 F CB 2.695 41.798 39.000 0.173 0.000 1.156 422 F HN 0.576 nan 8.300 nan 0.000 0.463 423 G N 2.913 111.875 108.800 0.271 0.000 2.327 423 G HA2 0.419 4.379 3.960 -0.000 0.000 0.302 423 G HA3 0.419 4.379 3.960 -0.000 0.000 0.302 423 G C 0.422 175.457 174.900 0.225 0.000 1.113 423 G CA -0.325 44.919 45.100 0.241 0.000 0.921 423 G HN 0.636 nan 8.290 nan 0.000 0.425 424 L N 2.141 123.495 121.223 0.218 0.000 2.083 424 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 424 L C 2.655 179.602 176.870 0.129 0.000 1.083 424 L CA 1.516 56.454 54.840 0.163 0.000 0.752 424 L CB -0.229 41.916 42.059 0.143 0.000 0.899 424 L HN 0.538 nan 8.230 nan 0.000 0.433 425 E N -0.821 119.462 120.200 0.138 0.000 2.150 425 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 425 E C 2.321 178.973 176.600 0.085 0.000 0.985 425 E CA 0.818 57.290 56.400 0.119 0.000 0.814 425 E CB -0.116 29.652 29.700 0.113 0.000 0.752 425 E HN 0.319 nan 8.360 nan 0.000 0.466 426 R N 0.057 120.588 120.500 0.053 0.000 2.092 426 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 426 R C 2.333 178.631 176.300 -0.003 0.000 1.119 426 R CA 0.885 56.991 56.100 0.010 0.000 0.970 426 R CB -0.371 29.919 30.300 -0.016 0.000 0.864 426 R HN 0.203 nan 8.270 nan 0.000 0.440 427 L N 0.678 121.917 121.223 0.028 0.000 2.017 427 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 427 L C 2.442 179.252 176.870 -0.099 0.000 1.073 427 L CA 1.313 56.129 54.840 -0.040 0.000 0.745 427 L CB -0.492 41.554 42.059 -0.022 0.000 0.894 427 L HN 0.205 nan 8.230 nan 0.000 0.432 428 L N -0.121 121.092 121.223 -0.017 0.000 2.046 428 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 428 L C 2.739 179.558 176.870 -0.086 0.000 1.077 428 L CA 1.400 56.248 54.840 0.014 0.000 0.747 428 L CB -0.508 41.661 42.059 0.184 0.000 0.896 428 L HN 0.281 nan 8.230 nan 0.000 0.432 429 K N 0.054 120.467 120.400 0.022 0.000 2.074 429 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 429 K C 1.949 178.441 176.600 -0.179 0.000 1.048 429 K CA 1.743 58.044 56.287 0.022 0.000 0.926 429 K CB -0.028 32.521 32.500 0.082 0.000 0.713 429 K HN 0.085 nan 8.250 nan 0.000 0.444 430 V N 1.427 121.202 119.914 -0.232 0.000 2.323 430 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 430 V C 2.448 178.309 176.094 -0.389 0.000 1.041 430 V CA 1.985 64.063 62.300 -0.370 0.000 1.025 430 V CB -0.465 31.018 31.823 -0.567 0.000 0.656 430 V HN 0.422 nan 8.190 nan 0.000 0.451 431 K N -0.693 119.456 120.400 -0.417 0.000 2.057 431 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 431 K C 1.878 178.063 176.600 -0.693 0.000 1.049 431 K CA 1.608 57.573 56.287 -0.537 0.000 0.931 431 K CB -0.128 32.001 32.500 -0.618 0.000 0.714 431 K HN 0.552 nan 8.250 nan 0.000 0.440 432 H N -0.225 118.487 119.070 -0.596 0.000 2.529 432 H HA 0.016 4.571 4.556 -0.000 0.000 0.277 432 H C -0.221 174.743 175.328 -0.606 0.000 1.004 432 H CA 0.513 56.124 56.048 -0.729 0.000 1.167 432 H CB 0.340 29.337 29.762 -1.275 0.000 1.445 432 H HN 0.347 nan 8.280 nan 0.000 0.554 433 D N 0.393 120.584 120.400 -0.350 0.000 2.708 433 D HA -0.213 4.427 4.640 -0.000 0.000 0.236 433 D C -0.953 175.350 176.300 0.005 0.000 1.146 433 D CA 0.209 54.125 54.000 -0.140 0.000 0.662 433 D CB -1.734 39.024 40.800 -0.070 0.000 1.059 433 D HN 0.057 nan 8.370 nan 0.000 0.428 434 F N 0.430 120.388 119.950 0.013 0.000 2.456 434 F HA 0.248 4.775 4.527 -0.001 0.000 0.358 434 F C 1.950 177.733 175.800 -0.027 0.000 1.095 434 F CA -0.592 57.399 58.000 -0.014 0.000 1.216 434 F CB 1.021 39.998 39.000 -0.038 0.000 1.125 434 F HN -0.068 nan 8.300 nan 0.000 0.549 435 K N 1.864 122.363 120.400 0.166 0.000 2.097 435 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 435 K C 0.230 176.863 176.600 0.055 0.000 1.050 435 K CA 0.966 57.304 56.287 0.084 0.000 0.938 435 K CB 0.057 32.592 32.500 0.059 0.000 0.718 435 K HN 0.642 nan 8.250 nan 0.000 0.442 436 N N 0.172 118.880 118.700 0.014 0.000 2.342 436 N HA 0.104 4.844 4.740 -0.000 0.000 0.293 436 N C 0.342 175.824 175.510 -0.047 0.000 1.026 436 N CA -0.273 52.763 53.050 -0.023 0.000 0.857 436 N CB 1.190 39.642 38.487 -0.059 0.000 1.256 436 N HN 0.069 nan 8.380 nan 0.000 0.484 437 I N 2.727 123.293 120.570 -0.006 0.000 2.657 437 I HA -0.216 3.954 4.170 -0.000 0.000 0.261 437 I C 1.306 177.394 176.117 -0.049 0.000 1.212 437 I CA 1.226 62.530 61.300 0.007 0.000 1.453 437 I CB 0.105 38.110 38.000 0.008 0.000 1.092 437 I HN 0.628 nan 8.210 nan 0.000 0.452 438 K N 0.363 120.706 120.400 -0.095 0.000 2.280 438 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 438 K C 1.918 178.350 176.600 -0.279 0.000 1.047 438 K CA 0.842 57.068 56.287 -0.101 0.000 0.942 438 K CB -0.093 32.393 32.500 -0.023 0.000 0.739 438 K HN 0.412 nan 8.250 nan 0.000 0.457 439 R N -0.144 119.999 120.500 -0.595 0.000 2.280 439 R HA -0.009 4.331 4.340 -0.000 0.000 0.207 439 R C 1.609 177.527 176.300 -0.638 0.000 1.043 439 R CA 0.844 56.349 56.100 -0.992 0.000 1.006 439 R CB 0.110 29.480 30.300 -1.550 0.000 0.885 439 R HN 0.108 nan 8.270 nan 0.000 0.467 440 A N 0.368 123.058 122.820 -0.216 0.000 2.390 440 A HA 0.408 4.728 4.320 -0.000 0.000 0.232 440 A C 0.732 178.353 177.584 0.061 0.000 1.233 440 A CA -0.091 51.999 52.037 0.088 0.000 0.907 440 A CB 0.416 19.586 19.000 0.283 0.000 0.967 440 A HN 0.217 nan 8.150 nan 0.000 0.512 441 A N 0.208 123.037 122.820 0.016 0.000 2.286 441 A HA 0.604 4.924 4.320 -0.000 0.000 0.286 441 A C 0.294 177.904 177.584 0.043 0.000 1.097 441 A CA -0.646 51.418 52.037 0.046 0.000 0.821 441 A CB 0.191 19.223 19.000 0.054 0.000 1.076 441 A HN 0.459 nan 8.150 nan 0.000 0.490 442 R N 0.522 121.051 120.500 0.049 0.000 2.522 442 R HA 0.348 4.688 4.340 -0.000 0.000 0.284 442 R C -0.003 176.332 176.300 0.057 0.000 1.032 442 R CA 0.833 56.961 56.100 0.047 0.000 1.049 442 R CB 0.320 30.649 30.300 0.047 0.000 0.956 442 R HN 0.766 nan 8.270 nan 0.000 0.422 443 S N 0.340 116.076 115.700 0.059 0.000 2.597 443 S HA 0.350 4.820 4.470 -0.000 0.000 0.274 443 S C 0.190 174.822 174.600 0.054 0.000 1.132 443 S CA -0.295 57.944 58.200 0.065 0.000 0.835 443 S CB 1.361 64.620 63.200 0.099 0.000 1.092 443 S HN 0.630 nan 8.310 nan 0.000 0.457 444 G N 0.743 109.561 108.800 0.030 0.000 3.020 444 G HA2 0.213 4.173 3.960 -0.000 0.000 0.217 444 G HA3 0.213 4.173 3.960 -0.000 0.000 0.217 444 G C 0.809 175.685 174.900 -0.041 0.000 1.144 444 G CA 0.501 45.604 45.100 0.005 0.000 0.760 444 G HN 0.640 nan 8.290 nan 0.000 0.548 445 S N -0.734 114.927 115.700 -0.064 0.000 2.503 445 S HA 0.344 4.814 4.470 -0.000 0.000 0.215 445 S C -0.342 173.939 174.600 -0.532 0.000 1.003 445 S CA 0.041 58.090 58.200 -0.252 0.000 0.910 445 S CB 0.197 63.258 63.200 -0.232 0.000 0.790 445 S HN 0.356 nan 8.310 nan 0.000 0.514 446 Y N -0.444 119.835 120.300 -0.035 0.000 2.504 446 Y HA 0.491 5.041 4.550 0.000 0.000 0.344 446 Y C -1.146 174.731 175.900 -0.040 0.000 1.023 446 Y CA -1.286 56.772 58.100 -0.069 0.000 1.020 446 Y CB 1.418 39.782 38.460 -0.159 0.000 1.282 446 Y HN 0.064 nan 8.280 nan 0.000 0.454 447 Y N 3.648 123.945 120.300 -0.004 0.000 2.332 447 Y HA 0.364 4.914 4.550 0.000 0.000 0.326 447 Y C -0.247 175.546 175.900 -0.178 0.000 0.978 447 Y CA -1.347 56.704 58.100 -0.081 0.000 1.205 447 Y CB 0.739 39.143 38.460 -0.094 0.000 1.131 447 Y HN 0.773 nan 8.280 nan 0.000 0.462 448 N N 4.157 122.388 118.700 -0.781 0.000 2.727 448 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 448 N C 0.932 176.187 175.510 -0.425 0.000 1.048 448 N CA 1.707 54.178 53.050 -0.966 0.000 0.714 448 N CB -1.253 36.418 38.487 -1.360 0.000 0.959 448 N HN 1.323 nan 8.380 nan 0.000 0.544 449 G N -1.716 106.891 108.800 -0.322 0.000 2.184 449 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 449 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 449 G C 0.144 174.993 174.900 -0.086 0.000 0.975 449 G CA 0.520 45.334 45.100 -0.477 0.000 0.642 449 G HN 0.540 nan 8.290 nan 0.000 0.536 450 I N 1.476 122.078 120.570 0.053 0.000 2.359 450 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 450 I C 1.008 177.217 176.117 0.153 0.000 0.987 450 I CA -0.567 60.806 61.300 0.123 0.000 1.225 450 I CB 1.804 39.850 38.000 0.078 0.000 1.366 450 I HN 0.132 nan 8.210 nan 0.000 0.466 451 S N 3.123 118.883 115.700 0.100 0.000 2.549 451 S HA 0.016 4.486 4.470 -0.000 0.000 0.286 451 S C 1.224 175.732 174.600 -0.154 0.000 1.314 451 S CA -0.016 58.064 58.200 -0.200 0.000 1.062 451 S CB 0.453 63.559 63.200 -0.157 0.000 0.865 451 S HN 0.801 nan 8.310 nan 0.000 0.498 452 T N 1.431 115.850 114.554 -0.225 0.000 3.086 452 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 452 T C 0.144 174.764 174.700 -0.134 0.000 1.074 452 T CA -0.148 61.869 62.100 -0.139 0.000 0.988 452 T CB -0.678 68.121 68.868 -0.115 0.000 0.988 452 T HN 0.636 nan 8.240 nan 0.000 0.530 453 N N 1.749 120.355 118.700 -0.156 0.000 3.083 453 N HA 0.494 5.234 4.740 -0.000 0.000 0.260 453 N C -0.714 174.750 175.510 -0.078 0.000 1.163 453 N CA -0.335 52.649 53.050 -0.110 0.000 1.060 453 N CB 0.527 38.944 38.487 -0.117 0.000 1.345 453 N HN 0.345 nan 8.380 nan 0.000 0.515 454 L N 0.000 121.183 121.223 -0.067 0.000 2.949 454 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 454 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 454 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502