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 3my0_1_M DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXQRTVA DATA SEQUENCE RQVALVECVG KGRYGEVWRG LWHGESVAVK IFSSRDEQSW FRETEIYNTV DATA SEQUENCE LLRHDNILGF IASDMTSRXX XTQLWLITHY HEHGSLYDFL QRQTLEPHLA DATA SEQUENCE LRLAVSAACG LAHLHVEIFG TQGKPAIAHR DFKSRNVLVK SNLQCCIADL DATA SEQUENCE GLAVMHSQGS DYLDIGNNPR VGTKRYMAPE VLDEQIRTDC FESYKWTDIW DATA SEQUENCE AFGLVLWEIA RRTIVNGIVE DYRPPFYDVV PNDPSFEDMK KVVCVDQQTP DATA SEQUENCE TIPNRLAADP VLSGLAQMMR ECWYPNPSAR LTALRIKKTL QKISN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.317 176.300 0.028 0.000 1.140 0 M CA 0.000 55.320 55.300 0.033 0.000 0.988 0 M CB 0.000 32.620 32.600 0.033 0.000 1.302 196 R N 0.799 121.313 120.500 0.025 0.000 2.339 196 R HA 0.205 4.546 4.340 0.001 0.000 0.199 196 R C 2.011 178.325 176.300 0.023 0.000 1.018 196 R CA 2.313 58.427 56.100 0.023 0.000 1.036 196 R CB -0.581 29.732 30.300 0.022 0.000 0.899 196 R HN 1.093 nan 8.270 nan 0.000 0.473 197 T N -5.971 108.614 114.554 0.052 0.000 3.046 197 T HA 0.126 4.476 4.350 0.001 0.000 0.270 197 T C 1.770 176.570 174.700 0.168 0.000 0.920 197 T CA 0.673 62.821 62.100 0.079 0.000 0.874 197 T CB 0.001 68.916 68.868 0.078 0.000 1.214 197 T HN -0.016 nan 8.240 nan 0.000 0.536 198 V N 2.434 122.455 119.914 0.180 0.000 2.332 198 V HA -0.133 3.988 4.120 0.001 0.000 0.248 198 V C 3.170 179.407 176.094 0.237 0.000 1.055 198 V CA 2.318 64.785 62.300 0.279 0.000 1.038 198 V CB -1.191 30.532 31.823 -0.167 0.000 0.651 198 V HN 0.703 nan 8.190 nan 0.000 0.450 199 A N -0.083 122.810 122.820 0.121 0.000 2.015 199 A HA -0.154 4.167 4.320 0.001 0.000 0.219 199 A C 2.476 180.138 177.584 0.130 0.000 1.163 199 A CA 2.034 54.173 52.037 0.171 0.000 0.646 199 A CB -0.588 18.470 19.000 0.097 0.000 0.806 199 A HN 0.544 nan 8.150 nan 0.000 0.448 200 R N -0.361 120.188 120.500 0.083 0.000 2.090 200 R HA -0.040 4.300 4.340 0.001 0.000 0.228 200 R C 1.986 178.351 176.300 0.107 0.000 1.110 200 R CA 1.682 57.810 56.100 0.046 0.000 0.973 200 R CB -1.057 29.258 30.300 0.023 0.000 0.869 200 R HN 0.775 nan 8.270 nan 0.000 0.440 201 Q N -0.391 119.525 119.800 0.193 0.000 2.331 201 Q HA 0.162 4.502 4.340 0.001 0.000 0.203 201 Q C 0.260 176.383 176.000 0.206 0.000 0.944 201 Q CA 0.047 55.943 55.803 0.155 0.000 0.892 201 Q CB 0.386 29.188 28.738 0.106 0.000 0.983 201 Q HN 0.368 nan 8.270 nan 0.000 0.482 202 V N 1.927 122.061 119.914 0.366 0.000 2.557 202 V HA 0.028 4.148 4.120 0.001 0.000 0.301 202 V C 0.028 176.241 176.094 0.198 0.000 1.026 202 V CA -0.005 62.495 62.300 0.335 0.000 1.137 202 V CB 0.608 32.629 31.823 0.330 0.000 0.917 202 V HN 0.196 nan 8.190 nan 0.000 0.484 203 A N 7.110 130.006 122.820 0.127 0.000 2.292 203 A HA 0.720 5.040 4.320 0.001 0.000 0.319 203 A C -0.522 177.097 177.584 0.059 0.000 1.206 203 A CA -0.625 51.459 52.037 0.078 0.000 0.835 203 A CB 0.492 19.521 19.000 0.049 0.000 1.164 203 A HN 0.801 nan 8.150 nan 0.000 0.505 204 L N 3.536 124.780 121.223 0.035 0.000 2.290 204 L HA 0.308 4.648 4.340 0.001 0.000 0.284 204 L C 0.613 177.598 176.870 0.192 0.000 1.078 204 L CA -0.439 54.439 54.840 0.064 0.000 0.815 204 L CB 1.402 43.347 42.059 -0.191 0.000 1.162 204 L HN 0.623 nan 8.230 nan 0.000 0.435 205 V N 1.403 121.442 119.914 0.208 0.000 2.854 205 V HA 0.199 4.319 4.120 0.001 0.000 0.236 205 V C 0.374 176.539 176.094 0.118 0.000 1.157 205 V CA 0.474 62.853 62.300 0.131 0.000 1.187 205 V CB 0.343 32.185 31.823 0.033 0.000 0.949 205 V HN 0.700 nan 8.190 nan 0.000 0.488 206 E N -0.707 119.530 120.200 0.063 0.000 2.290 206 E HA 0.298 4.649 4.350 0.001 0.000 0.274 206 E C -1.671 174.737 176.600 -0.320 0.000 0.889 206 E CA -0.389 55.941 56.400 -0.117 0.000 0.760 206 E CB 2.590 32.238 29.700 -0.086 0.000 1.206 206 E HN 0.316 nan 8.360 nan 0.000 0.419 207 C N 3.833 122.714 119.300 -0.697 0.000 2.464 207 C HA 0.257 4.717 4.460 0.001 0.000 0.370 207 C C 1.491 176.244 174.990 -0.394 0.000 1.267 207 C CA -0.241 58.220 59.018 -0.928 0.000 1.781 207 C CB -1.226 25.791 27.740 -1.206 0.000 2.431 207 C HN 0.644 nan 8.230 nan 0.000 0.556 208 V N 4.181 123.963 119.914 -0.219 0.000 3.578 208 V HA 0.585 4.706 4.120 0.001 0.000 0.290 208 V C 0.723 176.808 176.094 -0.014 0.000 1.376 208 V CA 0.670 62.939 62.300 -0.051 0.000 1.083 208 V CB -0.481 31.394 31.823 0.088 0.000 0.911 208 V HN 1.073 nan 8.190 nan 0.000 0.433 209 G N -0.737 108.037 108.800 -0.044 0.000 2.702 209 G HA2 0.729 4.689 3.960 0.001 0.000 0.296 209 G HA3 0.729 4.689 3.960 0.001 0.000 0.296 209 G C -1.277 173.629 174.900 0.010 0.000 1.463 209 G CA 0.037 45.163 45.100 0.043 0.000 0.890 209 G HN 0.671 nan 8.290 nan 0.000 0.534 210 K N -0.722 119.668 120.400 -0.017 0.000 2.542 210 K HA 1.012 5.333 4.320 0.001 0.000 0.259 210 K C -0.023 176.398 176.600 -0.298 0.000 0.932 210 K CA 0.069 56.257 56.287 -0.164 0.000 0.820 210 K CB 1.772 34.198 32.500 -0.123 0.000 1.345 210 K HN 2.524 nan 8.250 nan 0.000 0.432 211 G N -1.161 107.285 108.800 -0.589 0.000 2.427 211 G HA2 0.557 4.517 3.960 0.001 0.000 0.306 211 G HA3 0.557 4.517 3.960 0.001 0.000 0.306 211 G C 0.657 175.233 174.900 -0.539 0.000 1.280 211 G CA 0.952 45.702 45.100 -0.582 0.000 0.837 211 G HN 1.345 nan 8.290 nan 0.000 0.482 212 R N -1.260 119.063 120.500 -0.295 0.000 2.189 212 R HA 0.073 4.413 4.340 0.001 0.000 0.223 212 R C 2.234 178.494 176.300 -0.066 0.000 1.092 212 R CA 2.533 58.564 56.100 -0.114 0.000 0.989 212 R CB -1.678 28.625 30.300 0.005 0.000 0.876 212 R HN 1.155 nan 8.270 nan 0.000 0.457 213 Y N -2.002 118.314 120.300 0.027 0.000 2.421 213 Y HA 0.334 4.884 4.550 0.001 0.000 0.292 213 Y C 1.254 177.139 175.900 -0.026 0.000 1.136 213 Y CA -0.077 58.032 58.100 0.015 0.000 1.255 213 Y CB -0.235 38.204 38.460 -0.035 0.000 0.991 213 Y HN 0.523 nan 8.280 nan 0.000 0.552 214 G N -0.209 108.397 108.800 -0.323 0.000 2.204 214 G HA2 0.040 4.000 3.960 0.001 0.000 0.153 214 G HA3 0.040 4.000 3.960 0.001 0.000 0.153 214 G C -1.359 173.402 174.900 -0.232 0.000 1.295 214 G CA -0.375 44.643 45.100 -0.137 0.000 1.257 214 G HN 0.320 nan 8.290 nan 0.000 0.495 215 E N -1.255 118.973 120.200 0.046 0.000 2.356 215 E HA 0.584 4.935 4.350 0.001 0.000 0.275 215 E C -1.366 175.396 176.600 0.271 0.000 0.904 215 E CA -0.827 55.661 56.400 0.147 0.000 0.757 215 E CB 3.171 33.016 29.700 0.241 0.000 1.232 215 E HN 0.434 nan 8.360 nan 0.000 0.442 216 V N 1.830 121.891 119.914 0.245 0.000 2.495 216 V HA 0.455 4.576 4.120 0.001 0.000 0.298 216 V C -1.205 174.997 176.094 0.181 0.000 1.031 216 V CA -0.702 61.728 62.300 0.217 0.000 0.871 216 V CB 0.879 32.790 31.823 0.147 0.000 0.988 216 V HN 0.589 nan 8.190 nan 0.000 0.432 217 W N 2.718 123.982 121.300 -0.060 0.000 2.761 217 W HA 0.657 5.317 4.660 0.000 0.000 0.340 217 W C 0.170 176.628 176.519 -0.101 0.000 1.072 217 W CA -0.866 56.428 57.345 -0.085 0.000 1.215 217 W CB 1.363 30.727 29.460 -0.161 0.000 1.420 217 W HN 0.358 nan 8.180 nan 0.000 0.519 218 R N 1.413 121.937 120.500 0.039 0.000 2.308 218 R HA 0.629 4.969 4.340 0.001 0.000 0.305 218 R C 0.108 176.334 176.300 -0.123 0.000 1.053 218 R CA -0.106 55.825 56.100 -0.282 0.000 0.957 218 R CB 0.321 30.279 30.300 -0.570 0.000 1.022 218 R HN 0.737 nan 8.270 nan 0.000 0.461 219 G N 3.532 112.242 108.800 -0.151 0.000 2.533 219 G HA2 0.494 4.455 3.960 0.001 0.000 0.304 219 G HA3 0.494 4.455 3.960 0.001 0.000 0.304 219 G C -1.366 173.519 174.900 -0.025 0.000 1.263 219 G CA -0.750 44.326 45.100 -0.040 0.000 0.964 219 G HN 0.469 nan 8.290 nan 0.000 0.479 220 L N 0.626 121.869 121.223 0.035 0.000 2.296 220 L HA 0.520 4.860 4.340 0.001 0.000 0.286 220 L C -1.311 175.653 176.870 0.157 0.000 1.023 220 L CA -0.743 54.134 54.840 0.061 0.000 0.812 220 L CB 1.867 43.938 42.059 0.020 0.000 1.223 220 L HN 0.660 nan 8.230 nan 0.000 0.421 221 W N 3.240 124.529 121.300 -0.017 0.000 2.587 221 W HA 0.418 5.079 4.660 0.001 0.000 0.324 221 W C 0.626 177.141 176.519 -0.006 0.000 1.008 221 W CA -0.054 57.288 57.345 -0.005 0.000 1.265 221 W CB 0.603 30.064 29.460 0.000 0.000 1.328 221 W HN 0.788 nan 8.180 nan 0.000 0.432 222 H N 2.743 121.533 119.070 -0.466 0.000 2.506 222 H HA 0.045 4.601 4.556 0.001 0.000 0.323 222 H C 1.615 176.873 175.328 -0.116 0.000 1.076 222 H CA 1.766 57.560 56.048 -0.424 0.000 1.108 222 H CB -1.554 27.739 29.762 -0.782 0.000 1.569 222 H HN 2.277 nan 8.280 nan 0.000 0.399 223 G N -2.577 106.186 108.800 -0.061 0.000 2.458 223 G HA2 0.200 4.161 3.960 0.001 0.000 0.237 223 G HA3 0.200 4.161 3.960 0.001 0.000 0.237 223 G C 0.732 175.651 174.900 0.032 0.000 1.113 223 G CA 1.738 46.830 45.100 -0.012 0.000 0.655 223 G HN 2.420 nan 8.290 nan 0.000 0.513 224 E N 0.618 120.870 120.200 0.087 0.000 2.314 224 E HA 0.748 5.098 4.350 0.001 0.000 0.262 224 E C 0.194 176.848 176.600 0.090 0.000 1.093 224 E CA 0.329 56.786 56.400 0.095 0.000 0.908 224 E CB 0.782 30.561 29.700 0.132 0.000 1.091 224 E HN 0.896 nan 8.360 nan 0.000 0.425 225 S N -0.377 115.355 115.700 0.054 0.000 2.480 225 S HA 0.584 5.054 4.470 0.001 0.000 0.286 225 S C -0.064 174.561 174.600 0.042 0.000 1.180 225 S CA -0.075 58.126 58.200 0.003 0.000 1.075 225 S CB 0.711 63.900 63.200 -0.019 0.000 0.996 225 S HN 1.112 nan 8.310 nan 0.000 0.487 226 V N 0.178 120.092 119.914 -0.000 0.000 3.040 226 V HA 1.002 5.122 4.120 0.001 0.000 0.312 226 V C -0.280 175.830 176.094 0.027 0.000 1.115 226 V CA -1.382 60.943 62.300 0.042 0.000 0.998 226 V CB 1.412 33.243 31.823 0.014 0.000 1.042 226 V HN 0.880 nan 8.190 nan 0.000 0.433 227 A N 2.328 125.218 122.820 0.116 0.000 2.290 227 A HA 0.802 5.122 4.320 0.001 0.000 0.310 227 A C -0.442 177.166 177.584 0.041 0.000 1.202 227 A CA -0.569 51.558 52.037 0.151 0.000 0.837 227 A CB 1.092 20.219 19.000 0.211 0.000 1.139 227 A HN 1.434 nan 8.150 nan 0.000 0.509 228 V N 3.634 123.552 119.914 0.005 0.000 2.349 228 V HA 0.274 4.395 4.120 0.001 0.000 0.284 228 V C 0.160 176.194 176.094 -0.100 0.000 1.014 228 V CA -0.586 61.636 62.300 -0.129 0.000 0.826 228 V CB 1.139 32.722 31.823 -0.400 0.000 1.009 228 V HN 0.902 nan 8.190 nan 0.000 0.431 229 K N 5.704 126.094 120.400 -0.017 0.000 2.284 229 K HA 0.509 4.829 4.320 0.001 0.000 0.287 229 K C -0.642 175.955 176.600 -0.006 0.000 1.081 229 K CA -0.409 55.871 56.287 -0.012 0.000 0.910 229 K CB 0.508 32.978 32.500 -0.050 0.000 1.088 229 K HN 0.631 nan 8.250 nan 0.000 0.478 230 I N 5.828 126.357 120.570 -0.068 0.000 2.312 230 I HA 0.165 4.335 4.170 0.001 0.000 0.291 230 I C -0.166 176.037 176.117 0.143 0.000 1.031 230 I CA -0.614 60.697 61.300 0.019 0.000 1.293 230 I CB 0.409 38.346 38.000 -0.106 0.000 1.403 230 I HN 0.442 nan 8.210 nan 0.000 0.484 231 F N 4.036 124.085 119.950 0.166 0.000 2.389 231 F HA 0.208 4.735 4.527 0.000 0.000 0.337 231 F C 1.251 177.120 175.800 0.116 0.000 1.112 231 F CA -0.201 57.908 58.000 0.182 0.000 1.192 231 F CB 1.169 40.292 39.000 0.204 0.000 1.185 231 F HN 0.483 nan 8.300 nan 0.000 0.552 232 S N 0.220 116.082 115.700 0.269 0.000 2.632 232 S HA 0.128 4.598 4.470 0.001 0.000 0.267 232 S C 1.065 175.765 174.600 0.166 0.000 1.276 232 S CA -0.255 58.042 58.200 0.162 0.000 0.998 232 S CB 1.313 64.571 63.200 0.097 0.000 0.953 232 S HN 0.726 nan 8.310 nan 0.000 0.547 233 S N 1.276 117.036 115.700 0.100 0.000 2.400 233 S HA -0.143 4.328 4.470 0.001 0.000 0.232 233 S C 2.097 176.747 174.600 0.084 0.000 1.025 233 S CA 0.924 59.168 58.200 0.072 0.000 0.993 233 S CB -1.131 62.095 63.200 0.042 0.000 0.808 233 S HN 1.065 nan 8.310 nan 0.000 0.478 234 R N 0.819 121.374 120.500 0.092 0.000 2.316 234 R HA 0.150 4.490 4.340 0.001 0.000 0.202 234 R C 1.333 177.713 176.300 0.134 0.000 1.029 234 R CA 1.394 57.550 56.100 0.093 0.000 1.018 234 R CB -1.067 29.279 30.300 0.077 0.000 0.888 234 R HN 0.558 nan 8.270 nan 0.000 0.471 235 D N -1.084 119.433 120.400 0.195 0.000 2.599 235 D HA 0.120 4.760 4.640 0.001 0.000 0.249 235 D C 0.742 177.228 176.300 0.310 0.000 1.313 235 D CA -0.195 53.973 54.000 0.281 0.000 0.815 235 D CB 0.169 41.199 40.800 0.382 0.000 1.077 235 D HN 0.565 nan 8.370 nan 0.000 0.492 236 E N -0.278 120.039 120.200 0.196 0.000 2.160 236 E HA -0.250 4.100 4.350 0.001 0.000 0.195 236 E C 1.386 178.111 176.600 0.207 0.000 0.991 236 E CA 0.847 57.334 56.400 0.145 0.000 0.810 236 E CB 0.225 29.962 29.700 0.061 0.000 0.742 236 E HN 0.183 nan 8.360 nan 0.000 0.466 237 Q N 0.109 120.016 119.800 0.177 0.000 2.230 237 Q HA -0.039 4.301 4.340 0.001 0.000 0.202 237 Q C 1.930 178.051 176.000 0.202 0.000 0.963 237 Q CA 1.013 56.928 55.803 0.187 0.000 0.866 237 Q CB 0.140 28.951 28.738 0.122 0.000 0.931 237 Q HN 0.022 nan 8.270 nan 0.000 0.452 238 S N -0.737 115.083 115.700 0.200 0.000 2.368 238 S HA -0.128 4.342 4.470 0.001 0.000 0.224 238 S C 1.138 175.764 174.600 0.044 0.000 1.029 238 S CA 0.929 59.245 58.200 0.193 0.000 0.988 238 S CB -0.485 62.941 63.200 0.376 0.000 0.838 238 S HN 0.685 nan 8.310 nan 0.000 0.462 239 W N 1.511 122.523 121.300 -0.479 0.000 2.342 239 W HA -0.174 4.487 4.660 0.001 0.000 0.297 239 W C 1.752 178.139 176.519 -0.220 0.000 1.213 239 W CA 1.118 57.969 57.345 -0.822 0.000 1.251 239 W CB -0.492 28.285 29.460 -1.138 0.000 1.136 239 W HN 0.265 nan 8.180 nan 0.000 0.526 240 F N 1.696 121.565 119.950 -0.135 0.000 2.075 240 F HA -0.142 4.385 4.527 0.000 0.000 0.297 240 F C 2.648 178.250 175.800 -0.331 0.000 1.113 240 F CA 2.459 60.283 58.000 -0.293 0.000 1.218 240 F CB -0.965 38.049 39.000 0.023 0.000 0.984 240 F HN -0.196 nan 8.300 nan 0.000 0.472 241 R N 0.871 121.277 120.500 -0.157 0.000 2.091 241 R HA -0.189 4.151 4.340 0.001 0.000 0.238 241 R C 2.240 178.336 176.300 -0.341 0.000 1.136 241 R CA 2.132 58.086 56.100 -0.243 0.000 0.959 241 R CB -0.878 29.366 30.300 -0.093 0.000 0.856 241 R HN 0.497 nan 8.270 nan 0.000 0.437 242 E N -1.421 118.607 120.200 -0.285 0.000 2.072 242 E HA -0.121 4.229 4.350 0.001 0.000 0.191 242 E C 1.421 177.825 176.600 -0.327 0.000 0.985 242 E CA 1.639 57.889 56.400 -0.250 0.000 0.801 242 E CB 0.026 29.717 29.700 -0.014 0.000 0.750 242 E HN 0.356 nan 8.360 nan 0.000 0.452 243 T N 0.530 114.766 114.554 -0.530 0.000 2.777 243 T HA -0.174 4.176 4.350 0.001 0.000 0.266 243 T C 1.634 176.004 174.700 -0.551 0.000 1.040 243 T CA 1.330 63.072 62.100 -0.596 0.000 1.141 243 T CB -0.169 68.109 68.868 -0.983 0.000 0.868 243 T HN 0.297 nan 8.240 nan 0.000 0.444 244 E N 0.680 120.497 120.200 -0.637 0.000 2.023 244 E HA -0.127 4.223 4.350 0.001 0.000 0.196 244 E C 2.204 178.563 176.600 -0.402 0.000 1.003 244 E CA 1.176 57.254 56.400 -0.536 0.000 0.809 244 E CB -0.227 29.102 29.700 -0.618 0.000 0.755 244 E HN 0.457 nan 8.360 nan 0.000 0.449 245 I N 0.115 120.438 120.570 -0.412 0.000 2.208 245 I HA -0.281 3.890 4.170 0.001 0.000 0.245 245 I C 2.187 178.058 176.117 -0.409 0.000 1.097 245 I CA 1.145 62.209 61.300 -0.394 0.000 1.363 245 I CB -0.344 37.385 38.000 -0.452 0.000 1.051 245 I HN 0.229 nan 8.210 nan 0.000 0.413 246 Y N 0.799 120.794 120.300 -0.507 0.000 2.293 246 Y HA -0.156 4.394 4.550 0.001 0.000 0.291 246 Y C 2.187 177.705 175.900 -0.637 0.000 1.137 246 Y CA 1.345 59.016 58.100 -0.716 0.000 1.202 246 Y CB -0.739 36.869 38.460 -1.420 0.000 0.990 246 Y HN 0.250 nan 8.280 nan 0.000 0.537 247 N N -1.871 116.607 118.700 -0.369 0.000 2.446 247 N HA -0.067 4.673 4.740 0.001 0.000 0.179 247 N C 1.263 176.688 175.510 -0.142 0.000 1.054 247 N CA 1.170 54.096 53.050 -0.207 0.000 0.905 247 N CB 0.154 38.536 38.487 -0.175 0.000 0.973 247 N HN 0.119 nan 8.380 nan 0.000 0.448 248 T N -0.623 113.828 114.554 -0.171 0.000 2.978 248 T HA 0.199 4.549 4.350 0.001 0.000 0.248 248 T C 0.179 174.809 174.700 -0.116 0.000 1.018 248 T CA 0.115 62.133 62.100 -0.137 0.000 1.026 248 T CB 0.869 69.639 68.868 -0.164 0.000 1.032 248 T HN -0.196 nan 8.240 nan 0.000 0.485 249 V N 2.948 122.783 119.914 -0.132 0.000 2.417 249 V HA 0.460 4.580 4.120 0.001 0.000 0.291 249 V C -0.541 175.518 176.094 -0.059 0.000 1.024 249 V CA -1.060 61.174 62.300 -0.111 0.000 0.861 249 V CB 1.712 33.444 31.823 -0.152 0.000 0.985 249 V HN 0.223 nan 8.190 nan 0.000 0.436 250 L N 5.767 126.972 121.223 -0.031 0.000 2.536 250 L HA 0.240 4.580 4.340 0.001 0.000 0.282 250 L C 0.460 177.367 176.870 0.061 0.000 1.174 250 L CA 0.763 55.614 54.840 0.019 0.000 0.989 250 L CB 0.045 42.115 42.059 0.019 0.000 1.311 250 L HN 0.617 nan 8.230 nan 0.000 0.455 251 L N 3.434 124.718 121.223 0.102 0.000 2.817 251 L HA 0.380 4.720 4.340 0.001 0.000 0.248 251 L C 1.447 178.481 176.870 0.275 0.000 1.133 251 L CA 0.530 55.482 54.840 0.186 0.000 0.935 251 L CB -0.421 41.691 42.059 0.089 0.000 1.266 251 L HN 0.632 nan 8.230 nan 0.000 0.535 252 R N 0.339 120.956 120.500 0.194 0.000 2.500 252 R HA 0.154 4.495 4.340 0.001 0.000 0.281 252 R C -0.425 175.953 176.300 0.130 0.000 0.953 252 R CA 0.823 57.019 56.100 0.159 0.000 1.108 252 R CB -1.215 29.149 30.300 0.107 0.000 0.901 252 R HN 0.468 nan 8.270 nan 0.000 0.410 253 H N 0.950 120.008 119.070 -0.020 0.000 3.121 253 H HA 0.158 4.714 4.556 0.000 0.000 0.337 253 H C -0.456 174.846 175.328 -0.044 0.000 1.198 253 H CA -0.706 55.252 56.048 -0.151 0.000 1.274 253 H CB 1.945 31.429 29.762 -0.463 0.000 1.954 253 H HN 0.671 nan 8.280 nan 0.000 0.531 254 D N 2.107 122.496 120.400 -0.018 0.000 2.203 254 D HA -0.144 4.496 4.640 0.001 0.000 0.199 254 D C 0.420 176.845 176.300 0.207 0.000 0.997 254 D CA 1.471 55.526 54.000 0.090 0.000 0.863 254 D CB 0.134 40.927 40.800 -0.013 0.000 0.928 254 D HN 0.513 nan 8.370 nan 0.000 0.458 255 N N -0.706 118.238 118.700 0.408 0.000 2.321 255 N HA 0.287 5.028 4.740 0.001 0.000 0.242 255 N C -0.499 175.065 175.510 0.090 0.000 1.141 255 N CA -0.051 53.094 53.050 0.158 0.000 0.864 255 N CB 1.031 39.564 38.487 0.077 0.000 1.100 255 N HN 0.089 nan 8.380 nan 0.000 0.510 256 I N 0.748 121.409 120.570 0.151 0.000 2.619 256 I HA 0.202 4.372 4.170 0.001 0.000 0.292 256 I C -0.864 175.381 176.117 0.213 0.000 1.100 256 I CA -1.212 60.191 61.300 0.172 0.000 1.043 256 I CB 2.304 40.416 38.000 0.187 0.000 1.239 256 I HN -0.062 nan 8.210 nan 0.000 0.420 257 L N 5.408 126.770 121.223 0.232 0.000 2.559 257 L HA 0.278 4.619 4.340 0.001 0.000 0.274 257 L C 0.716 177.683 176.870 0.163 0.000 1.205 257 L CA 0.554 55.536 54.840 0.237 0.000 0.907 257 L CB 0.356 42.554 42.059 0.233 0.000 1.153 257 L HN 0.682 nan 8.230 nan 0.000 0.490 258 G N 4.939 113.749 108.800 0.017 0.000 2.378 258 G HA2 0.176 4.136 3.960 0.001 0.000 0.255 258 G HA3 0.176 4.136 3.960 0.001 0.000 0.255 258 G C -0.775 173.830 174.900 -0.492 0.000 1.270 258 G CA -0.451 44.438 45.100 -0.351 0.000 0.876 258 G HN 0.661 nan 8.290 nan 0.000 0.521 259 F N 2.887 122.486 119.950 -0.584 0.000 2.394 259 F HA 0.554 5.082 4.527 0.001 0.000 0.340 259 F C 0.823 176.354 175.800 -0.449 0.000 1.105 259 F CA -0.881 56.708 58.000 -0.685 0.000 1.124 259 F CB 1.090 39.523 39.000 -0.945 0.000 1.145 259 F HN 0.310 nan 8.300 nan 0.000 0.505 260 I N 3.495 123.409 120.570 -1.093 0.000 3.366 260 I HA 0.420 4.590 4.170 0.001 0.000 0.267 260 I C 0.338 175.795 176.117 -1.099 0.000 1.149 260 I CA 0.081 60.868 61.300 -0.855 0.000 1.436 260 I CB 0.364 38.032 38.000 -0.554 0.000 1.379 260 I HN 0.645 nan 8.210 nan 0.000 0.460 261 A N -0.208 121.864 122.820 -1.248 0.000 2.601 261 A HA 0.701 5.021 4.320 0.001 0.000 0.291 261 A C -1.167 176.237 177.584 -0.300 0.000 1.075 261 A CA -0.326 51.280 52.037 -0.718 0.000 0.671 261 A CB 1.758 20.565 19.000 -0.322 0.000 1.277 261 A HN -0.035 nan 8.150 nan 0.000 0.417 262 S N -0.006 115.761 115.700 0.112 0.000 2.547 262 S HA 0.710 5.180 4.470 0.001 0.000 0.281 262 S C -1.812 172.997 174.600 0.347 0.000 1.118 262 S CA -0.335 58.072 58.200 0.345 0.000 0.947 262 S CB 1.557 64.954 63.200 0.328 0.000 1.053 262 S HN 0.809 nan 8.310 nan 0.000 0.482 263 D N 2.076 122.752 120.400 0.461 0.000 2.602 263 D HA 0.496 5.136 4.640 0.001 0.000 0.236 263 D C -1.033 175.370 176.300 0.172 0.000 1.209 263 D CA -0.361 53.795 54.000 0.260 0.000 0.831 263 D CB 1.750 42.593 40.800 0.072 0.000 1.478 263 D HN 0.523 nan 8.370 nan 0.000 0.438 264 M N 0.832 120.438 119.600 0.010 0.000 2.508 264 M HA 0.595 5.075 4.480 0.001 0.000 0.327 264 M C -0.835 175.311 176.300 -0.257 0.000 1.160 264 M CA -0.308 54.892 55.300 -0.166 0.000 0.980 264 M CB 2.083 34.620 32.600 -0.106 0.000 1.693 264 M HN 0.420 nan 8.290 nan 0.000 0.452 265 T N -0.080 114.270 114.554 -0.340 0.000 2.830 265 T HA 0.453 4.803 4.350 0.001 0.000 0.322 265 T C -0.728 173.812 174.700 -0.265 0.000 1.501 265 T CA -0.874 61.012 62.100 -0.357 0.000 1.036 265 T CB 1.542 70.040 68.868 -0.616 0.000 1.379 265 T HN 0.701 nan 8.240 nan 0.000 0.493 266 S N 0.461 116.043 115.700 -0.197 0.000 2.512 266 S HA 0.741 5.211 4.470 0.001 0.000 0.291 266 S C 0.556 175.080 174.600 -0.127 0.000 1.151 266 S CA -0.595 57.525 58.200 -0.134 0.000 1.120 266 S CB -0.112 63.033 63.200 -0.092 0.000 1.029 266 S HN 1.001 nan 8.310 nan 0.000 0.485 272 Q N 1.522 121.266 119.800 -0.093 0.000 2.301 272 Q HA 0.726 5.067 4.340 0.001 0.000 0.267 272 Q C -0.790 175.158 176.000 -0.087 0.000 1.035 272 Q CA -1.116 54.681 55.803 -0.010 0.000 0.856 272 Q CB 2.207 31.047 28.738 0.170 0.000 1.337 272 Q HN 0.688 nan 8.270 nan 0.000 0.450 273 L N 1.736 122.918 121.223 -0.069 0.000 2.272 273 L HA 0.472 4.812 4.340 0.001 0.000 0.289 273 L C -1.101 175.929 176.870 0.267 0.000 1.032 273 L CA -0.637 53.978 54.840 -0.375 0.000 0.810 273 L CB 0.508 41.931 42.059 -1.061 0.000 1.205 273 L HN 0.415 nan 8.230 nan 0.000 0.422 274 W N 4.382 125.719 121.300 0.062 0.000 2.606 274 W HA 0.579 5.239 4.660 0.000 0.000 0.332 274 W C -0.676 176.173 176.519 0.550 0.000 1.052 274 W CA -0.832 56.693 57.345 0.300 0.000 1.223 274 W CB 1.596 31.145 29.460 0.147 0.000 1.383 274 W HN 0.160 nan 8.180 nan 0.000 0.524 275 L N 5.194 126.835 121.223 0.698 0.000 2.376 275 L HA 0.561 4.902 4.340 0.001 0.000 0.275 275 L C -1.194 175.828 176.870 0.253 0.000 0.987 275 L CA -0.787 54.370 54.840 0.529 0.000 0.828 275 L CB 1.210 43.677 42.059 0.679 0.000 1.249 275 L HN 0.378 nan 8.230 nan 0.000 0.409 276 I N 4.476 125.097 120.570 0.084 0.000 2.354 276 I HA 0.465 4.636 4.170 0.001 0.000 0.292 276 I C 0.435 176.427 176.117 -0.209 0.000 0.989 276 I CA -0.063 61.203 61.300 -0.056 0.000 1.188 276 I CB 2.089 40.039 38.000 -0.083 0.000 1.342 276 I HN 0.651 nan 8.210 nan 0.000 0.457 277 T N 0.416 114.889 114.554 -0.134 0.000 2.804 277 T HA 0.463 4.813 4.350 0.001 0.000 0.290 277 T C -0.240 174.412 174.700 -0.080 0.000 1.099 277 T CA -0.900 61.089 62.100 -0.186 0.000 1.011 277 T CB 0.792 69.603 68.868 -0.094 0.000 1.291 277 T HN 0.493 nan 8.240 nan 0.000 0.523 278 H N -0.502 118.498 119.070 -0.116 0.000 2.929 278 H HA 0.233 4.789 4.556 0.000 0.000 0.358 278 H C -1.048 174.152 175.328 -0.214 0.000 1.111 278 H CA -0.098 55.848 56.048 -0.169 0.000 1.409 278 H CB 0.284 29.922 29.762 -0.207 0.000 1.373 278 H HN 0.544 nan 8.280 nan 0.000 0.610 279 Y N 1.539 121.692 120.300 -0.244 0.000 2.360 279 Y HA 0.232 4.783 4.550 0.001 0.000 0.337 279 Y C -0.875 174.767 175.900 -0.430 0.000 1.039 279 Y CA -0.914 57.040 58.100 -0.243 0.000 1.109 279 Y CB 0.784 39.184 38.460 -0.099 0.000 1.201 279 Y HN 0.623 nan 8.280 nan 0.000 0.458 280 H N 4.382 123.076 119.070 -0.626 0.000 2.646 280 H HA 0.254 4.811 4.556 0.001 0.000 0.328 280 H C 0.527 175.403 175.328 -0.753 0.000 0.998 280 H CA -0.581 55.163 56.048 -0.506 0.000 1.225 280 H CB 1.639 31.251 29.762 -0.249 0.000 1.457 280 H HN 0.795 nan 8.280 nan 0.000 0.505 281 E N 1.555 121.489 120.200 -0.445 0.000 2.118 281 E HA -0.209 4.141 4.350 0.001 0.000 0.195 281 E C 0.769 177.304 176.600 -0.108 0.000 0.992 281 E CA 1.122 57.359 56.400 -0.272 0.000 0.804 281 E CB 0.064 29.689 29.700 -0.126 0.000 0.741 281 E HN 0.734 nan 8.360 nan 0.000 0.458 282 H N -0.283 118.757 119.070 -0.051 0.000 2.521 282 H HA 0.003 4.559 4.556 0.000 0.000 0.286 282 H C 1.260 176.597 175.328 0.016 0.000 1.034 282 H CA -0.032 56.030 56.048 0.024 0.000 1.278 282 H CB 0.143 29.903 29.762 -0.004 0.000 1.386 282 H HN 0.266 nan 8.280 nan 0.000 0.567 283 G N 0.265 109.092 108.800 0.045 0.000 2.553 283 G HA2 -0.330 3.631 3.960 0.001 0.000 0.242 283 G HA3 -0.330 3.631 3.960 0.001 0.000 0.242 283 G C 0.149 175.067 174.900 0.030 0.000 1.277 283 G CA -0.110 45.002 45.100 0.021 0.000 0.910 283 G HN 0.547 nan 8.290 nan 0.000 0.576 284 S N -0.659 115.067 115.700 0.044 0.000 2.624 284 S HA 0.495 4.965 4.470 0.001 0.000 0.263 284 S C 1.507 176.144 174.600 0.061 0.000 1.287 284 S CA 0.318 58.536 58.200 0.031 0.000 0.990 284 S CB 1.513 64.737 63.200 0.040 0.000 0.950 284 S HN 1.773 nan 8.310 nan 0.000 0.561 285 L N 0.642 121.882 121.223 0.029 0.000 2.083 285 L HA -0.020 4.321 4.340 0.001 0.000 0.209 285 L C 2.124 179.039 176.870 0.075 0.000 1.083 285 L CA 1.762 56.635 54.840 0.055 0.000 0.752 285 L CB -1.404 40.661 42.059 0.009 0.000 0.899 285 L HN 0.871 nan 8.230 nan 0.000 0.433 286 Y N 0.536 120.804 120.300 -0.053 0.000 2.081 286 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 286 Y C 2.345 178.108 175.900 -0.228 0.000 1.163 286 Y CA 2.323 60.334 58.100 -0.149 0.000 1.135 286 Y CB -0.324 38.087 38.460 -0.081 0.000 0.970 286 Y HN 0.332 nan 8.280 nan 0.000 0.498 287 D N -0.478 119.956 120.400 0.057 0.000 2.097 287 D HA -0.227 4.414 4.640 0.001 0.000 0.195 287 D C 2.052 178.310 176.300 -0.071 0.000 0.989 287 D CA 1.651 55.647 54.000 -0.006 0.000 0.827 287 D CB -0.771 40.088 40.800 0.098 0.000 0.966 287 D HN 0.408 nan 8.370 nan 0.000 0.456 288 F N 1.462 121.319 119.950 -0.155 0.000 2.102 288 F HA -0.077 4.451 4.527 0.000 0.000 0.298 288 F C 2.247 177.920 175.800 -0.211 0.000 1.105 288 F CA 0.974 58.869 58.000 -0.175 0.000 1.239 288 F CB -0.286 38.622 39.000 -0.154 0.000 0.991 288 F HN -0.140 nan 8.300 nan 0.000 0.474 289 L N -0.297 120.825 121.223 -0.168 0.000 2.275 289 L HA -0.179 4.161 4.340 0.001 0.000 0.215 289 L C 2.332 178.970 176.870 -0.386 0.000 1.119 289 L CA 0.906 55.592 54.840 -0.257 0.000 0.790 289 L CB -0.640 41.355 42.059 -0.108 0.000 0.919 289 L HN 0.235 nan 8.230 nan 0.000 0.443 290 Q N 0.859 120.336 119.800 -0.539 0.000 2.020 290 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 290 Q C 2.277 178.107 176.000 -0.282 0.000 0.982 290 Q CA 1.962 57.481 55.803 -0.472 0.000 0.838 290 Q CB 0.086 28.545 28.738 -0.465 0.000 0.899 290 Q HN 0.517 nan 8.270 nan 0.000 0.423 291 R N -1.015 119.310 120.500 -0.291 0.000 2.128 291 R HA 0.146 4.486 4.340 0.001 0.000 0.211 291 R C 0.349 176.470 176.300 -0.299 0.000 1.067 291 R CA 0.335 56.287 56.100 -0.246 0.000 1.010 291 R CB 0.009 30.183 30.300 -0.210 0.000 0.922 291 R HN 0.069 nan 8.270 nan 0.000 0.457 292 Q N 1.883 121.404 119.800 -0.464 0.000 2.235 292 Q HA 0.244 4.584 4.340 0.001 0.000 0.256 292 Q C -0.507 175.265 176.000 -0.380 0.000 0.951 292 Q CA -0.360 55.128 55.803 -0.525 0.000 0.890 292 Q CB 2.158 30.272 28.738 -1.039 0.000 1.279 292 Q HN 0.274 nan 8.270 nan 0.000 0.444 293 T N -1.254 113.141 114.554 -0.264 0.000 2.925 293 T HA 0.722 5.072 4.350 0.001 0.000 0.285 293 T C -0.063 174.553 174.700 -0.139 0.000 1.021 293 T CA -0.811 61.183 62.100 -0.177 0.000 1.042 293 T CB 0.706 69.497 68.868 -0.129 0.000 1.037 293 T HN 0.390 nan 8.240 nan 0.000 0.481 294 L N 1.704 122.874 121.223 -0.089 0.000 2.325 294 L HA 0.492 4.833 4.340 0.001 0.000 0.281 294 L C 0.576 177.435 176.870 -0.018 0.000 1.004 294 L CA -0.968 53.853 54.840 -0.031 0.000 0.823 294 L CB 1.636 43.692 42.059 -0.005 0.000 1.236 294 L HN 0.793 nan 8.230 nan 0.000 0.415 295 E N 4.043 124.248 120.200 0.007 0.000 2.415 295 E HA 0.032 4.383 4.350 0.001 0.000 0.262 295 E C -1.580 175.046 176.600 0.043 0.000 1.038 295 E CA -1.434 54.978 56.400 0.020 0.000 0.921 295 E CB 1.239 30.957 29.700 0.030 0.000 0.950 295 E HN 0.334 nan 8.360 nan 0.000 0.438 296 P HA -0.241 nan 4.420 nan 0.000 0.216 296 P C 1.057 178.391 177.300 0.057 0.000 1.153 296 P CA 1.266 64.383 63.100 0.029 0.000 0.858 296 P CB 0.010 31.723 31.700 0.021 0.000 0.789 297 H N -0.123 118.943 119.070 -0.007 0.000 2.352 297 H HA -0.154 4.402 4.556 0.000 0.000 0.299 297 H C 1.776 177.107 175.328 0.005 0.000 1.097 297 H CA 1.560 57.608 56.048 -0.000 0.000 1.311 297 H CB -0.741 29.021 29.762 0.001 0.000 1.377 297 H HN -0.026 nan 8.280 nan 0.000 0.504 298 L N 1.148 122.505 121.223 0.222 0.000 2.072 298 L HA 0.045 4.386 4.340 0.001 0.000 0.205 298 L C 2.738 179.641 176.870 0.054 0.000 1.079 298 L CA 2.005 56.942 54.840 0.162 0.000 0.752 298 L CB -1.328 40.833 42.059 0.169 0.000 0.906 298 L HN 0.297 nan 8.230 nan 0.000 0.436 299 A N -0.352 122.489 122.820 0.035 0.000 1.892 299 A HA -0.237 4.083 4.320 0.001 0.000 0.218 299 A C 2.252 179.824 177.584 -0.021 0.000 1.188 299 A CA 2.137 54.177 52.037 0.005 0.000 0.631 299 A CB -1.092 17.900 19.000 -0.014 0.000 0.822 299 A HN 0.475 nan 8.150 nan 0.000 0.447 300 L N -0.246 120.947 121.223 -0.049 0.000 2.093 300 L HA -0.076 4.265 4.340 0.001 0.000 0.208 300 L C 2.432 179.257 176.870 -0.075 0.000 1.085 300 L CA 2.333 57.132 54.840 -0.068 0.000 0.755 300 L CB -0.725 41.272 42.059 -0.103 0.000 0.904 300 L HN 0.521 nan 8.230 nan 0.000 0.435 301 R N -0.817 119.616 120.500 -0.110 0.000 2.073 301 R HA -0.132 4.209 4.340 0.001 0.000 0.234 301 R C 2.230 178.508 176.300 -0.038 0.000 1.134 301 R CA 1.740 57.785 56.100 -0.092 0.000 0.952 301 R CB -0.350 29.896 30.300 -0.090 0.000 0.850 301 R HN 0.423 nan 8.270 nan 0.000 0.433 302 L N 0.159 121.366 121.223 -0.026 0.000 2.056 302 L HA -0.082 4.258 4.340 0.001 0.000 0.207 302 L C 2.745 179.621 176.870 0.009 0.000 1.078 302 L CA 1.268 56.095 54.840 -0.023 0.000 0.749 302 L CB -0.669 41.377 42.059 -0.022 0.000 0.901 302 L HN 0.353 nan 8.230 nan 0.000 0.433 303 A N -0.425 122.403 122.820 0.013 0.000 1.902 303 A HA -0.179 4.142 4.320 0.001 0.000 0.217 303 A C 2.417 180.074 177.584 0.122 0.000 1.181 303 A CA 1.894 53.964 52.037 0.055 0.000 0.623 303 A CB -0.918 18.100 19.000 0.030 0.000 0.818 303 A HN 0.198 nan 8.150 nan 0.000 0.443 304 V N 0.819 120.767 119.914 0.058 0.000 2.427 304 V HA -0.190 3.930 4.120 0.001 0.000 0.248 304 V C 2.846 178.976 176.094 0.059 0.000 1.051 304 V CA 2.865 65.195 62.300 0.050 0.000 1.048 304 V CB -0.460 31.365 31.823 0.005 0.000 0.666 304 V HN 0.798 nan 8.190 nan 0.000 0.456 305 S N 0.620 116.350 115.700 0.050 0.000 2.371 305 S HA -0.044 4.426 4.470 0.001 0.000 0.224 305 S C 2.165 176.815 174.600 0.083 0.000 1.029 305 S CA 1.216 59.447 58.200 0.052 0.000 0.978 305 S CB -0.697 62.517 63.200 0.022 0.000 0.833 305 S HN 0.776 nan 8.310 nan 0.000 0.466 306 A N 2.395 125.293 122.820 0.131 0.000 1.908 306 A HA 0.210 4.530 4.320 0.001 0.000 0.218 306 A C 2.549 180.308 177.584 0.293 0.000 1.181 306 A CA 1.924 54.108 52.037 0.246 0.000 0.627 306 A CB -1.537 17.642 19.000 0.298 0.000 0.818 306 A HN 0.887 nan 8.150 nan 0.000 0.445 307 A N -1.130 121.848 122.820 0.264 0.000 1.972 307 A HA -0.163 4.157 4.320 0.001 0.000 0.219 307 A C 2.294 179.824 177.584 -0.090 0.000 1.169 307 A CA 1.682 53.704 52.037 -0.025 0.000 0.635 307 A CB -1.222 17.751 19.000 -0.045 0.000 0.810 307 A HN 0.610 nan 8.150 nan 0.000 0.446 308 C N -1.138 118.153 119.300 -0.014 0.000 2.432 308 C HA 0.029 4.490 4.460 0.001 0.000 0.277 308 C C 3.041 177.955 174.990 -0.125 0.000 1.249 308 C CA 0.553 59.553 59.018 -0.029 0.000 1.725 308 C CB -1.617 26.155 27.740 0.054 0.000 2.028 308 C HN 0.698 nan 8.230 nan 0.000 0.477 309 G N 0.391 109.129 108.800 -0.103 0.000 2.553 309 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 309 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 309 G C 1.501 176.356 174.900 -0.076 0.000 1.195 309 G CA 1.274 46.304 45.100 -0.117 0.000 0.779 309 G HN 0.436 nan 8.290 nan 0.000 0.577 310 L N 1.273 122.433 121.223 -0.106 0.000 2.056 310 L HA 0.184 4.524 4.340 0.001 0.000 0.207 310 L C 3.162 179.812 176.870 -0.366 0.000 1.078 310 L CA 2.010 56.679 54.840 -0.284 0.000 0.749 310 L CB -0.721 41.019 42.059 -0.531 0.000 0.901 310 L HN 0.271 nan 8.230 nan 0.000 0.433 311 A N -1.622 121.034 122.820 -0.275 0.000 1.902 311 A HA -0.297 4.024 4.320 0.001 0.000 0.217 311 A C 2.404 179.960 177.584 -0.047 0.000 1.181 311 A CA 1.821 53.758 52.037 -0.167 0.000 0.623 311 A CB -1.062 17.871 19.000 -0.111 0.000 0.818 311 A HN 0.695 nan 8.150 nan 0.000 0.443 312 H N -0.183 118.799 119.070 -0.147 0.000 2.353 312 H HA -0.046 4.511 4.556 0.001 0.000 0.300 312 H C 1.956 177.254 175.328 -0.050 0.000 1.090 312 H CA 1.660 57.640 56.048 -0.113 0.000 1.327 312 H CB -0.110 29.473 29.762 -0.299 0.000 1.383 312 H HN 0.423 nan 8.280 nan 0.000 0.508 313 L N -0.160 121.030 121.223 -0.055 0.000 1.989 313 L HA -0.233 4.107 4.340 0.001 0.000 0.211 313 L C 2.684 179.600 176.870 0.076 0.000 1.071 313 L CA 1.555 56.391 54.840 -0.006 0.000 0.749 313 L CB -0.701 41.435 42.059 0.127 0.000 0.890 313 L HN 0.458 nan 8.230 nan 0.000 0.431 314 H N -1.707 117.325 119.070 -0.063 0.000 2.389 314 H HA -0.023 4.533 4.556 0.000 0.000 0.299 314 H C 0.733 176.049 175.328 -0.020 0.000 1.081 314 H CA 0.174 56.213 56.048 -0.016 0.000 1.345 314 H CB 0.353 30.081 29.762 -0.057 0.000 1.393 314 H HN 0.044 nan 8.280 nan 0.000 0.520 315 V N 2.300 122.238 119.914 0.040 0.000 2.488 315 V HA 0.008 4.129 4.120 0.001 0.000 0.277 315 V C 0.032 176.024 176.094 -0.171 0.000 1.046 315 V CA -0.230 62.047 62.300 -0.038 0.000 0.986 315 V CB 1.245 33.053 31.823 -0.026 0.000 0.989 315 V HN 0.286 nan 8.190 nan 0.000 0.475 316 E N 5.557 125.602 120.200 -0.260 0.000 2.316 316 E HA 0.307 4.658 4.350 0.001 0.000 0.275 316 E C -0.747 175.464 176.600 -0.648 0.000 1.029 316 E CA -0.328 55.771 56.400 -0.502 0.000 0.871 316 E CB 0.774 30.062 29.700 -0.687 0.000 1.022 316 E HN 0.670 nan 8.360 nan 0.000 0.418 317 I N 5.121 125.372 120.570 -0.533 0.000 2.336 317 I HA 0.219 4.389 4.170 0.001 0.000 0.292 317 I C -0.434 175.407 176.117 -0.460 0.000 0.991 317 I CA -0.656 60.412 61.300 -0.386 0.000 1.227 317 I CB 0.635 38.542 38.000 -0.155 0.000 1.366 317 I HN 0.419 nan 8.210 nan 0.000 0.466 318 F N 3.610 123.540 119.950 -0.033 0.000 2.370 318 F HA 0.760 5.288 4.527 0.001 0.000 0.319 318 F C 1.091 176.876 175.800 -0.025 0.000 1.129 318 F CA -0.115 57.864 58.000 -0.037 0.000 1.109 318 F CB 1.022 40.002 39.000 -0.033 0.000 1.262 318 F HN 0.628 nan 8.300 nan 0.000 0.534 319 G N 0.254 109.157 108.800 0.173 0.000 2.423 319 G HA2 -0.075 3.886 3.960 0.001 0.000 0.684 319 G HA3 -0.075 3.886 3.960 0.001 0.000 0.684 319 G C -0.006 174.921 174.900 0.044 0.000 1.309 319 G CA -0.517 44.635 45.100 0.088 0.000 0.950 319 G HN 0.650 nan 8.290 nan 0.000 0.587 320 T N 0.242 114.813 114.554 0.028 0.000 3.148 320 T HA 0.176 4.527 4.350 0.001 0.000 0.253 320 T C 1.105 175.807 174.700 0.005 0.000 1.134 320 T CA 1.522 63.629 62.100 0.012 0.000 1.051 320 T CB -0.067 68.807 68.868 0.010 0.000 0.959 320 T HN 0.461 nan 8.240 nan 0.000 0.525 321 Q N 0.681 120.485 119.800 0.007 0.000 2.563 321 Q HA 0.352 4.693 4.340 0.001 0.000 0.367 321 Q C 0.441 176.438 176.000 -0.006 0.000 0.845 321 Q CA -0.499 55.305 55.803 0.001 0.000 1.077 321 Q CB 1.310 30.054 28.738 0.010 0.000 1.409 321 Q HN 0.441 nan 8.270 nan 0.000 0.396 322 G N 1.247 110.031 108.800 -0.027 0.000 2.702 322 G HA2 0.610 4.570 3.960 0.001 0.000 0.254 322 G HA3 0.610 4.570 3.960 0.001 0.000 0.254 322 G C -0.565 174.280 174.900 -0.092 0.000 1.380 322 G CA -0.370 44.692 45.100 -0.063 0.000 1.042 322 G HN 0.199 nan 8.290 nan 0.000 0.557 323 K N -0.672 119.634 120.400 -0.156 0.000 2.512 323 K HA 0.628 4.948 4.320 0.001 0.000 0.263 323 K C -3.083 173.367 176.600 -0.250 0.000 0.966 323 K CA -1.603 54.578 56.287 -0.176 0.000 0.851 323 K CB 2.773 35.169 32.500 -0.174 0.000 1.395 323 K HN 0.311 nan 8.250 nan 0.000 0.440 324 P HA 0.148 nan 4.420 nan 0.000 0.278 324 P C -0.746 176.376 177.300 -0.296 0.000 1.266 324 P CA -0.555 62.366 63.100 -0.298 0.000 0.807 324 P CB 0.909 32.448 31.700 -0.269 0.000 1.094 325 A N 1.421 124.035 122.820 -0.343 0.000 2.440 325 A HA 0.439 4.760 4.320 0.001 0.000 0.251 325 A C 0.170 177.689 177.584 -0.108 0.000 1.089 325 A CA -0.045 51.867 52.037 -0.208 0.000 0.779 325 A CB -0.813 18.070 19.000 -0.195 0.000 1.022 325 A HN 0.439 nan 8.150 nan 0.000 0.492 326 I N 1.430 122.061 120.570 0.101 0.000 2.498 326 I HA 0.544 4.715 4.170 0.001 0.000 0.290 326 I C 0.307 176.550 176.117 0.211 0.000 1.032 326 I CA -0.315 61.066 61.300 0.135 0.000 1.073 326 I CB 2.150 40.146 38.000 -0.008 0.000 1.251 326 I HN 0.687 nan 8.210 nan 0.000 0.426 327 A N 4.164 127.079 122.820 0.159 0.000 2.317 327 A HA 0.408 4.728 4.320 0.001 0.000 0.327 327 A C 0.446 178.084 177.584 0.090 0.000 1.178 327 A CA -0.416 51.620 52.037 -0.001 0.000 0.817 327 A CB 0.679 19.505 19.000 -0.290 0.000 1.189 327 A HN 0.898 nan 8.150 nan 0.000 0.489 328 H N 1.560 120.699 119.070 0.115 0.000 2.307 328 H HA -0.006 4.551 4.556 0.000 0.000 0.303 328 H C 0.648 176.031 175.328 0.093 0.000 1.073 328 H CA 2.033 58.156 56.048 0.125 0.000 1.338 328 H CB 0.122 30.027 29.762 0.239 0.000 1.389 328 H HN 0.893 nan 8.280 nan 0.000 0.503 329 R N -0.530 120.164 120.500 0.324 0.000 3.840 329 R HA -0.171 4.170 4.340 0.001 0.000 0.464 329 R C -0.563 175.919 176.300 0.304 0.000 0.986 329 R CA 1.217 57.462 56.100 0.240 0.000 1.305 329 R CB -1.547 28.796 30.300 0.072 0.000 1.950 329 R HN 0.373 nan 8.270 nan 0.000 0.526 330 D N -0.379 120.321 120.400 0.499 0.000 3.078 330 D HA 0.147 4.788 4.640 0.001 0.000 0.363 330 D C -1.180 175.226 176.300 0.176 0.000 1.391 330 D CA -0.335 53.869 54.000 0.340 0.000 0.754 330 D CB -0.050 40.907 40.800 0.260 0.000 1.238 330 D HN 0.050 nan 8.370 nan 0.000 0.500 331 F N 2.665 122.574 119.950 -0.068 0.000 2.472 331 F HA 0.313 4.841 4.527 0.001 0.000 0.364 331 F C 0.405 175.997 175.800 -0.347 0.000 1.090 331 F CA 0.292 58.093 58.000 -0.332 0.000 1.188 331 F CB 0.182 39.087 39.000 -0.158 0.000 1.105 331 F HN -0.003 nan 8.300 nan 0.000 0.536 332 K N 1.744 121.609 120.400 -0.891 0.000 2.579 332 K HA 0.326 4.647 4.320 0.001 0.000 0.284 332 K C 0.061 176.277 176.600 -0.641 0.000 0.990 332 K CA -0.268 55.435 56.287 -0.972 0.000 0.880 332 K CB 1.152 32.905 32.500 -1.245 0.000 1.488 332 K HN 0.358 nan 8.250 nan 0.000 0.425 333 S N 0.209 115.756 115.700 -0.255 0.000 2.419 333 S HA -0.117 4.353 4.470 0.001 0.000 0.233 333 S C 1.562 176.126 174.600 -0.060 0.000 1.016 333 S CA 0.618 58.777 58.200 -0.068 0.000 0.974 333 S CB -0.408 62.920 63.200 0.213 0.000 0.786 333 S HN 0.613 nan 8.310 nan 0.000 0.492 334 R N 1.213 121.657 120.500 -0.094 0.000 2.235 334 R HA 0.185 4.526 4.340 0.001 0.000 0.213 334 R C 0.591 176.796 176.300 -0.158 0.000 1.059 334 R CA 0.675 56.709 56.100 -0.111 0.000 0.997 334 R CB -0.166 30.028 30.300 -0.176 0.000 0.884 334 R HN 0.369 nan 8.270 nan 0.000 0.462 335 N N -0.045 118.510 118.700 -0.241 0.000 2.251 335 N HA 0.080 4.820 4.740 0.001 0.000 0.217 335 N C -1.025 174.350 175.510 -0.226 0.000 1.124 335 N CA 0.205 53.130 53.050 -0.208 0.000 0.843 335 N CB 1.245 39.615 38.487 -0.195 0.000 1.024 335 N HN -0.126 nan 8.380 nan 0.000 0.501 336 V N 1.597 121.372 119.914 -0.231 0.000 2.487 336 V HA 0.430 4.550 4.120 0.001 0.000 0.298 336 V C 0.028 176.062 176.094 -0.101 0.000 1.028 336 V CA -0.767 61.429 62.300 -0.174 0.000 0.860 336 V CB 2.234 33.920 31.823 -0.229 0.000 0.991 336 V HN -0.028 nan 8.190 nan 0.000 0.427 337 L N 4.425 125.598 121.223 -0.083 0.000 2.360 337 L HA 0.638 4.978 4.340 0.001 0.000 0.271 337 L C -0.384 176.376 176.870 -0.183 0.000 1.057 337 L CA -0.714 54.067 54.840 -0.099 0.000 0.803 337 L CB 1.935 43.961 42.059 -0.054 0.000 1.207 337 L HN 0.356 nan 8.230 nan 0.000 0.445 338 V N 2.193 121.987 119.914 -0.201 0.000 2.370 338 V HA 0.312 4.432 4.120 0.001 0.000 0.283 338 V C 0.128 176.073 176.094 -0.249 0.000 1.023 338 V CA -0.890 61.237 62.300 -0.288 0.000 0.857 338 V CB 1.257 32.770 31.823 -0.517 0.000 0.985 338 V HN 0.649 nan 8.190 nan 0.000 0.443 339 K N 2.302 122.522 120.400 -0.301 0.000 2.118 339 K HA 0.326 4.646 4.320 0.001 0.000 0.240 339 K C 1.345 177.891 176.600 -0.091 0.000 1.035 339 K CA -0.300 55.833 56.287 -0.257 0.000 0.899 339 K CB 0.459 32.802 32.500 -0.261 0.000 1.085 339 K HN 0.577 nan 8.250 nan 0.000 0.498 340 S N 1.196 116.855 115.700 -0.067 0.000 2.383 340 S HA -0.166 4.304 4.470 0.001 0.000 0.229 340 S C 1.124 175.730 174.600 0.009 0.000 1.030 340 S CA 1.876 60.041 58.200 -0.060 0.000 1.002 340 S CB -0.469 62.706 63.200 -0.041 0.000 0.829 340 S HN 0.669 nan 8.310 nan 0.000 0.467 341 N N 1.740 120.437 118.700 -0.006 0.000 2.421 341 N HA 0.139 4.879 4.740 0.001 0.000 0.201 341 N C 0.110 175.618 175.510 -0.005 0.000 1.198 341 N CA -0.007 53.046 53.050 0.006 0.000 0.838 341 N CB -0.997 37.492 38.487 0.002 0.000 1.011 341 N HN 0.340 nan 8.380 nan 0.000 0.463 342 L N -2.013 119.194 121.223 -0.028 0.000 3.737 342 L HA -0.308 4.032 4.340 0.001 0.000 0.418 342 L C -0.148 176.659 176.870 -0.106 0.000 1.216 342 L CA 0.597 55.376 54.840 -0.103 0.000 0.915 342 L CB -1.914 40.124 42.059 -0.035 0.000 1.834 342 L HN 0.459 nan 8.230 nan 0.000 0.943 343 Q N -0.914 118.825 119.800 -0.101 0.000 2.301 343 Q HA 0.579 4.919 4.340 0.001 0.000 0.267 343 Q C -0.300 175.625 176.000 -0.126 0.000 1.035 343 Q CA -0.568 55.184 55.803 -0.085 0.000 0.856 343 Q CB 2.105 30.818 28.738 -0.042 0.000 1.337 343 Q HN 0.362 nan 8.270 nan 0.000 0.450 344 C N 1.201 120.448 119.300 -0.088 0.000 2.443 344 C HA 0.741 5.201 4.460 0.001 0.000 0.369 344 C C -0.054 174.900 174.990 -0.061 0.000 1.241 344 C CA -0.867 58.096 59.018 -0.093 0.000 2.413 344 C CB -0.319 27.401 27.740 -0.033 0.000 2.451 344 C HN 0.899 nan 8.230 nan 0.000 0.595 345 C N 1.472 120.728 119.300 -0.073 0.000 2.686 345 C HA 0.711 5.171 4.460 0.001 0.000 0.318 345 C C -0.671 174.342 174.990 0.038 0.000 1.160 345 C CA -0.923 58.097 59.018 0.004 0.000 1.396 345 C CB -0.695 27.050 27.740 0.009 0.000 1.924 345 C HN 0.827 nan 8.230 nan 0.000 0.471 346 I N 3.110 123.740 120.570 0.101 0.000 2.575 346 I HA 0.546 4.716 4.170 0.001 0.000 0.285 346 I C 0.881 177.099 176.117 0.169 0.000 1.085 346 I CA 0.408 61.787 61.300 0.132 0.000 1.403 346 I CB 1.061 39.201 38.000 0.233 0.000 1.409 346 I HN 1.037 nan 8.210 nan 0.000 0.557 347 A N 3.859 126.776 122.820 0.161 0.000 2.389 347 A HA 0.602 4.922 4.320 0.001 0.000 0.293 347 A C -0.512 177.226 177.584 0.257 0.000 1.186 347 A CA -0.398 51.755 52.037 0.194 0.000 0.828 347 A CB 1.156 20.226 19.000 0.117 0.000 1.369 347 A HN 0.775 nan 8.150 nan 0.000 0.446 348 D N -1.621 118.885 120.400 0.177 0.000 3.830 348 D HA -0.104 4.536 4.640 0.001 0.000 0.247 348 D C -0.630 175.618 176.300 -0.086 0.000 1.073 348 D CA 0.350 54.414 54.000 0.106 0.000 1.116 348 D CB -1.000 39.860 40.800 0.100 0.000 0.909 348 D HN 0.304 nan 8.370 nan 0.000 0.418 349 L N 2.035 123.182 121.223 -0.128 0.000 2.653 349 L HA 0.363 4.703 4.340 0.001 0.000 0.232 349 L C 2.506 179.244 176.870 -0.221 0.000 1.169 349 L CA 0.891 55.543 54.840 -0.313 0.000 0.951 349 L CB 0.179 41.998 42.059 -0.400 0.000 1.181 349 L HN 0.503 nan 8.230 nan 0.000 0.460 350 G N -0.686 108.064 108.800 -0.083 0.000 2.470 350 G HA2 -0.170 3.790 3.960 0.001 0.000 0.220 350 G HA3 -0.170 3.790 3.960 0.001 0.000 0.220 350 G C 1.305 176.188 174.900 -0.029 0.000 1.121 350 G CA 0.454 45.555 45.100 0.002 0.000 0.766 350 G HN 0.385 nan 8.290 nan 0.000 0.553 351 L N 0.365 121.542 121.223 -0.077 0.000 2.857 351 L HA 0.424 4.764 4.340 0.001 0.000 0.249 351 L C 1.402 178.195 176.870 -0.128 0.000 1.172 351 L CA -0.581 54.220 54.840 -0.064 0.000 0.980 351 L CB 0.357 42.412 42.059 -0.006 0.000 1.299 351 L HN 0.203 nan 8.230 nan 0.000 0.535 352 A N 0.907 123.619 122.820 -0.180 0.000 2.466 352 A HA 0.396 4.716 4.320 0.001 0.000 0.238 352 A C -0.049 177.434 177.584 -0.169 0.000 1.074 352 A CA 0.009 51.937 52.037 -0.182 0.000 0.774 352 A CB 0.389 19.262 19.000 -0.213 0.000 1.015 352 A HN 0.114 nan 8.150 nan 0.000 0.498 353 V N 0.307 120.134 119.914 -0.146 0.000 2.823 353 V HA 0.851 4.971 4.120 0.001 0.000 0.312 353 V C -0.405 175.699 176.094 0.017 0.000 1.072 353 V CA -0.989 61.229 62.300 -0.137 0.000 0.937 353 V CB 1.640 33.278 31.823 -0.308 0.000 1.013 353 V HN 0.874 nan 8.190 nan 0.000 0.430 354 M N 4.286 123.831 119.600 -0.091 0.000 2.591 354 M HA 0.646 5.126 4.480 0.001 0.000 0.306 354 M C -1.051 175.034 176.300 -0.359 0.000 1.190 354 M CA -0.432 54.747 55.300 -0.201 0.000 0.889 354 M CB 2.315 34.798 32.600 -0.196 0.000 1.728 354 M HN 1.086 nan 8.290 nan 0.000 0.458 355 H N 0.789 119.418 119.070 -0.736 0.000 3.128 355 H HA 0.391 4.948 4.556 0.000 0.000 0.336 355 H C -1.937 173.077 175.328 -0.524 0.000 1.026 355 H CA -0.262 55.368 56.048 -0.697 0.000 1.376 355 H CB 1.618 30.762 29.762 -1.030 0.000 1.882 355 H HN 0.767 nan 8.280 nan 0.000 0.479 356 S N 4.391 119.716 115.700 -0.625 0.000 2.475 356 S HA -0.023 4.447 4.470 0.001 0.000 0.281 356 S C 1.414 175.590 174.600 -0.705 0.000 1.198 356 S CA -0.516 57.363 58.200 -0.535 0.000 1.063 356 S CB 1.895 64.938 63.200 -0.261 0.000 0.972 356 S HN 0.819 nan 8.310 nan 0.000 0.486 357 Q N 3.849 123.337 119.800 -0.521 0.000 2.156 357 Q HA -0.210 4.131 4.340 0.001 0.000 0.211 357 Q C 2.030 177.968 176.000 -0.104 0.000 0.995 357 Q CA 2.243 57.905 55.803 -0.235 0.000 0.877 357 Q CB -0.845 27.941 28.738 0.080 0.000 0.920 357 Q HN 0.949 nan 8.270 nan 0.000 0.416 358 G N -0.446 108.322 108.800 -0.053 0.000 2.503 358 G HA2 -0.214 3.746 3.960 0.001 0.000 0.221 358 G HA3 -0.214 3.746 3.960 0.001 0.000 0.221 358 G C 0.253 175.145 174.900 -0.013 0.000 1.131 358 G CA 1.048 46.143 45.100 -0.009 0.000 0.756 358 G HN 0.371 nan 8.290 nan 0.000 0.572 359 S N 0.224 115.911 115.700 -0.021 0.000 2.668 359 S HA 0.339 4.810 4.470 0.001 0.000 0.277 359 S C -1.906 172.736 174.600 0.070 0.000 1.170 359 S CA -0.799 57.416 58.200 0.026 0.000 0.994 359 S CB 1.911 65.127 63.200 0.027 0.000 1.051 359 S HN 0.265 nan 8.310 nan 0.000 0.484 360 D N 2.955 123.431 120.400 0.127 0.000 2.348 360 D HA 0.387 5.027 4.640 0.001 0.000 0.259 360 D C -0.520 175.942 176.300 0.270 0.000 1.296 360 D CA 0.351 54.505 54.000 0.256 0.000 0.931 360 D CB -0.125 40.815 40.800 0.233 0.000 1.067 360 D HN 0.501 nan 8.370 nan 0.000 0.503 361 Y N 1.595 121.986 120.300 0.151 0.000 2.521 361 Y HA 0.398 4.948 4.550 0.000 0.000 0.332 361 Y C -2.214 173.740 175.900 0.090 0.000 1.121 361 Y CA -1.585 56.563 58.100 0.080 0.000 1.037 361 Y CB 0.868 39.348 38.460 0.033 0.000 1.330 361 Y HN 0.198 nan 8.280 nan 0.000 0.452 362 L N 5.516 126.358 121.223 -0.636 0.000 2.283 362 L HA 0.318 4.658 4.340 0.001 0.000 0.287 362 L C -0.432 175.822 176.870 -1.026 0.000 1.073 362 L CA 0.131 54.617 54.840 -0.590 0.000 0.822 362 L CB 0.274 42.200 42.059 -0.223 0.000 1.186 362 L HN 0.725 nan 8.230 nan 0.000 0.436 363 D N 5.574 125.531 120.400 -0.739 0.000 2.435 363 D HA 0.323 4.963 4.640 0.001 0.000 0.230 363 D C 0.022 176.171 176.300 -0.251 0.000 1.215 363 D CA 0.137 53.865 54.000 -0.453 0.000 0.947 363 D CB 0.188 40.845 40.800 -0.239 0.000 1.048 363 D HN 0.417 nan 8.370 nan 0.000 0.512 364 I N 0.928 121.380 120.570 -0.197 0.000 2.947 364 I HA 0.864 5.034 4.170 0.001 0.000 0.314 364 I C 1.232 177.314 176.117 -0.059 0.000 1.028 364 I CA -0.407 60.814 61.300 -0.132 0.000 1.077 364 I CB 1.252 39.188 38.000 -0.107 0.000 1.274 364 I HN 0.426 nan 8.210 nan 0.000 0.485 365 G N -0.209 108.565 108.800 -0.043 0.000 2.695 365 G HA2 0.509 4.469 3.960 0.001 0.000 0.213 365 G HA3 0.509 4.469 3.960 0.001 0.000 0.213 365 G C 0.481 175.402 174.900 0.035 0.000 1.406 365 G CA 0.651 45.763 45.100 0.020 0.000 1.049 365 G HN 1.819 nan 8.290 nan 0.000 0.573 366 N N -0.527 118.208 118.700 0.059 0.000 2.197 366 N HA 0.179 4.919 4.740 0.001 0.000 0.228 366 N C 0.527 176.063 175.510 0.042 0.000 1.212 366 N CA -0.336 52.740 53.050 0.044 0.000 0.883 366 N CB 0.214 38.726 38.487 0.041 0.000 1.107 366 N HN 0.400 nan 8.380 nan 0.000 0.519 367 N N 1.793 120.523 118.700 0.050 0.000 2.454 367 N HA 0.112 4.852 4.740 0.001 0.000 0.260 367 N C -1.518 174.020 175.510 0.047 0.000 1.218 367 N CA -1.316 51.769 53.050 0.059 0.000 0.904 367 N CB 1.631 40.158 38.487 0.067 0.000 1.065 367 N HN 0.181 nan 8.380 nan 0.000 0.462 368 P HA 0.006 nan 4.420 nan 0.000 0.227 368 P C 0.375 177.703 177.300 0.048 0.000 1.161 368 P CA 0.306 63.430 63.100 0.040 0.000 0.788 368 P CB 0.288 32.009 31.700 0.036 0.000 0.822 369 R N 1.234 121.775 120.500 0.068 0.000 2.638 369 R HA 0.146 4.486 4.340 0.001 0.000 0.268 369 R C -0.053 176.295 176.300 0.079 0.000 1.006 369 R CA 0.451 56.601 56.100 0.084 0.000 1.088 369 R CB 0.288 30.654 30.300 0.110 0.000 0.950 369 R HN -0.020 nan 8.270 nan 0.000 0.419 370 V N 0.730 120.698 119.914 0.091 0.000 3.166 370 V HA 0.704 4.824 4.120 0.001 0.000 0.317 370 V C 0.619 176.795 176.094 0.137 0.000 1.136 370 V CA -0.663 61.701 62.300 0.107 0.000 1.035 370 V CB 1.169 33.054 31.823 0.103 0.000 1.110 370 V HN 0.844 nan 8.190 nan 0.000 0.450 371 G N 0.433 109.331 108.800 0.163 0.000 2.630 371 G HA2 0.358 4.318 3.960 0.001 0.000 0.236 371 G HA3 0.358 4.318 3.960 0.001 0.000 0.236 371 G C 0.177 175.197 174.900 0.201 0.000 1.248 371 G CA 0.189 45.404 45.100 0.192 0.000 0.844 371 G HN 1.032 nan 8.290 nan 0.000 0.588 372 T N 1.365 116.045 114.554 0.210 0.000 2.908 372 T HA 0.041 4.391 4.350 0.001 0.000 0.301 372 T C 1.604 176.473 174.700 0.282 0.000 1.019 372 T CA 0.175 62.418 62.100 0.238 0.000 1.152 372 T CB 1.067 70.088 68.868 0.256 0.000 0.966 372 T HN 0.554 nan 8.240 nan 0.000 0.540 373 K N 2.167 122.700 120.400 0.222 0.000 2.097 373 K HA -0.102 4.219 4.320 0.001 0.000 0.206 373 K C 2.431 179.113 176.600 0.136 0.000 1.049 373 K CA 0.987 57.377 56.287 0.171 0.000 0.933 373 K CB -0.034 32.543 32.500 0.130 0.000 0.717 373 K HN 0.396 nan 8.250 nan 0.000 0.442 374 R N -0.287 120.312 120.500 0.165 0.000 2.170 374 R HA -0.177 4.163 4.340 0.001 0.000 0.242 374 R C 0.815 177.152 176.300 0.063 0.000 1.145 374 R CA 1.564 57.699 56.100 0.059 0.000 0.984 374 R CB 0.002 30.326 30.300 0.041 0.000 0.869 374 R HN 0.312 nan 8.270 nan 0.000 0.455 375 Y N -1.072 119.372 120.300 0.241 0.000 2.507 375 Y HA 0.255 4.805 4.550 0.000 0.000 0.254 375 Y C 0.259 176.391 175.900 0.388 0.000 1.171 375 Y CA -0.497 57.822 58.100 0.364 0.000 1.238 375 Y CB 0.477 39.129 38.460 0.320 0.000 1.148 375 Y HN -0.069 nan 8.280 nan 0.000 0.525 376 M N 0.952 120.741 119.600 0.315 0.000 2.228 376 M HA 0.314 4.795 4.480 0.001 0.000 0.351 376 M C 0.592 176.790 176.300 -0.171 0.000 1.233 376 M CA -0.230 55.146 55.300 0.127 0.000 1.129 376 M CB 0.642 33.274 32.600 0.053 0.000 1.604 376 M HN 0.253 nan 8.290 nan 0.000 0.457 377 A N 5.474 128.046 122.820 -0.414 0.000 2.346 377 A HA 0.327 4.647 4.320 0.001 0.000 0.252 377 A C -1.840 175.270 177.584 -0.791 0.000 1.089 377 A CA -1.270 50.081 52.037 -1.144 0.000 0.797 377 A CB -0.453 18.180 19.000 -0.613 0.000 1.047 377 A HN 0.642 nan 8.150 nan 0.000 0.494 378 P HA -0.213 nan 4.420 nan 0.000 0.216 378 P C 1.250 178.370 177.300 -0.300 0.000 1.153 378 P CA 1.747 64.545 63.100 -0.503 0.000 0.858 378 P CB 0.003 31.454 31.700 -0.415 0.000 0.789 379 E N -0.186 119.863 120.200 -0.251 0.000 2.268 379 E HA -0.088 4.263 4.350 0.001 0.000 0.195 379 E C 1.714 178.267 176.600 -0.079 0.000 0.995 379 E CA 1.129 57.450 56.400 -0.131 0.000 0.836 379 E CB -1.216 28.430 29.700 -0.091 0.000 0.763 379 E HN 0.128 nan 8.360 nan 0.000 0.491 380 V N 1.298 121.160 119.914 -0.087 0.000 2.535 380 V HA -0.121 3.999 4.120 0.001 0.000 0.246 380 V C 2.497 178.654 176.094 0.104 0.000 1.045 380 V CA 0.979 63.293 62.300 0.024 0.000 1.058 380 V CB -0.385 31.469 31.823 0.052 0.000 0.689 380 V HN 0.158 nan 8.190 nan 0.000 0.461 381 L N -0.488 120.686 121.223 -0.082 0.000 2.240 381 L HA -0.055 4.285 4.340 0.001 0.000 0.211 381 L C 2.153 178.963 176.870 -0.099 0.000 1.106 381 L CA 1.046 55.709 54.840 -0.294 0.000 0.793 381 L CB -0.552 41.182 42.059 -0.543 0.000 0.927 381 L HN 0.270 nan 8.230 nan 0.000 0.446 382 D N 0.595 120.956 120.400 -0.065 0.000 2.219 382 D HA -0.137 4.503 4.640 0.001 0.000 0.205 382 D C 0.667 177.003 176.300 0.060 0.000 0.970 382 D CA 0.594 54.585 54.000 -0.016 0.000 0.851 382 D CB 0.099 40.871 40.800 -0.047 0.000 0.943 382 D HN 0.347 nan 8.370 nan 0.000 0.488 383 E N -0.835 119.423 120.200 0.098 0.000 2.791 383 E HA -0.282 4.068 4.350 0.001 0.000 0.271 383 E C 0.619 177.234 176.600 0.026 0.000 1.044 383 E CA 0.301 56.748 56.400 0.078 0.000 0.814 383 E CB -1.527 28.221 29.700 0.080 0.000 1.400 383 E HN 0.194 nan 8.360 nan 0.000 0.423 384 Q N 0.732 120.534 119.800 0.003 0.000 2.319 384 Q HA 0.285 4.625 4.340 0.001 0.000 0.202 384 Q C 0.588 176.574 176.000 -0.023 0.000 0.896 384 Q CA -0.047 55.749 55.803 -0.013 0.000 0.942 384 Q CB 0.528 29.251 28.738 -0.025 0.000 1.083 384 Q HN 0.589 nan 8.270 nan 0.000 0.510 385 I N 1.058 121.609 120.570 -0.031 0.000 2.634 385 I HA 0.066 4.237 4.170 0.001 0.000 0.284 385 I C -0.217 175.853 176.117 -0.077 0.000 1.124 385 I CA -0.291 60.971 61.300 -0.064 0.000 1.417 385 I CB 0.584 38.527 38.000 -0.095 0.000 1.396 385 I HN 0.054 nan 8.210 nan 0.000 0.571 386 R N 5.631 126.073 120.500 -0.097 0.000 2.272 386 R HA 0.095 4.435 4.340 0.001 0.000 0.334 386 R C 1.041 177.241 176.300 -0.167 0.000 1.117 386 R CA 0.260 56.307 56.100 -0.088 0.000 0.966 386 R CB 0.378 30.646 30.300 -0.052 0.000 1.049 386 R HN 0.863 nan 8.270 nan 0.000 0.477 387 T N -0.889 113.609 114.554 -0.094 0.000 3.113 387 T HA -0.095 4.255 4.350 0.001 0.000 0.263 387 T C 0.588 175.329 174.700 0.068 0.000 1.143 387 T CA 0.848 62.931 62.100 -0.029 0.000 1.090 387 T CB -0.101 68.823 68.868 0.094 0.000 0.922 387 T HN 0.617 nan 8.240 nan 0.000 0.521 388 D N -0.301 120.106 120.400 0.011 0.000 2.463 388 D HA 0.241 4.882 4.640 0.001 0.000 0.224 388 D C -0.149 176.147 176.300 -0.007 0.000 1.174 388 D CA -0.788 53.231 54.000 0.032 0.000 0.829 388 D CB -0.763 40.053 40.800 0.027 0.000 0.993 388 D HN 0.383 nan 8.370 nan 0.000 0.497 389 C N 0.400 119.666 119.300 -0.058 0.000 2.340 389 C HA 0.477 4.937 4.460 0.001 0.000 0.323 389 C C 1.125 176.045 174.990 -0.117 0.000 1.260 389 C CA -1.019 57.941 59.018 -0.097 0.000 1.464 389 C CB -0.867 26.809 27.740 -0.107 0.000 2.156 389 C HN 0.362 nan 8.230 nan 0.000 0.476 390 F N 3.133 122.935 119.950 -0.247 0.000 2.134 390 F HA -0.028 4.499 4.527 0.000 0.000 0.299 390 F C 2.040 177.666 175.800 -0.291 0.000 1.097 390 F CA 2.345 60.234 58.000 -0.186 0.000 1.264 390 F CB -0.156 38.631 39.000 -0.354 0.000 1.001 390 F HN 0.847 nan 8.300 nan 0.000 0.479 391 E N -0.238 119.667 120.200 -0.492 0.000 2.097 391 E HA -0.228 4.122 4.350 0.001 0.000 0.196 391 E C 2.294 178.157 176.600 -1.229 0.000 1.000 391 E CA 1.630 57.444 56.400 -0.978 0.000 0.804 391 E CB -0.204 28.902 29.700 -0.989 0.000 0.740 391 E HN 0.409 nan 8.360 nan 0.000 0.454 392 S N -0.277 115.014 115.700 -0.682 0.000 2.372 392 S HA -0.218 4.252 4.470 0.001 0.000 0.227 392 S C 1.659 176.063 174.600 -0.327 0.000 1.044 392 S CA 1.555 59.584 58.200 -0.284 0.000 1.050 392 S CB -0.472 62.529 63.200 -0.332 0.000 0.901 392 S HN 0.379 nan 8.310 nan 0.000 0.447 393 Y N 1.635 121.724 120.300 -0.352 0.000 2.293 393 Y HA 0.009 4.559 4.550 0.001 0.000 0.291 393 Y C 2.305 177.990 175.900 -0.358 0.000 1.137 393 Y CA 0.535 58.455 58.100 -0.300 0.000 1.202 393 Y CB -0.347 37.905 38.460 -0.346 0.000 0.990 393 Y HN 0.164 nan 8.280 nan 0.000 0.537 394 K N -0.993 119.075 120.400 -0.555 0.000 2.057 394 K HA -0.206 4.115 4.320 0.001 0.000 0.207 394 K C 1.782 178.328 176.600 -0.090 0.000 1.049 394 K CA 1.433 57.370 56.287 -0.582 0.000 0.931 394 K CB -0.367 31.561 32.500 -0.954 0.000 0.714 394 K HN 0.347 nan 8.250 nan 0.000 0.440 395 W N 0.982 122.252 121.300 -0.049 0.000 2.425 395 W HA -0.092 4.568 4.660 0.000 0.000 0.277 395 W C 2.361 178.957 176.519 0.128 0.000 1.231 395 W CA 1.577 58.948 57.345 0.043 0.000 1.248 395 W CB -1.098 28.367 29.460 0.008 0.000 1.117 395 W HN 0.256 nan 8.180 nan 0.000 0.568 396 T N -2.890 111.844 114.554 0.299 0.000 2.942 396 T HA -0.111 4.240 4.350 0.001 0.000 0.265 396 T C 1.335 176.255 174.700 0.367 0.000 1.062 396 T CA 1.342 63.621 62.100 0.299 0.000 1.139 396 T CB -0.272 68.726 68.868 0.217 0.000 0.883 396 T HN -0.192 nan 8.240 nan 0.000 0.468 397 D N 1.550 122.130 120.400 0.300 0.000 2.123 397 D HA -0.045 4.595 4.640 0.001 0.000 0.196 397 D C 2.104 178.544 176.300 0.234 0.000 0.992 397 D CA 0.799 54.961 54.000 0.269 0.000 0.833 397 D CB -0.209 40.757 40.800 0.276 0.000 0.954 397 D HN 0.323 nan 8.370 nan 0.000 0.455 398 I N 0.402 121.133 120.570 0.267 0.000 2.142 398 I HA -0.228 3.942 4.170 0.001 0.000 0.240 398 I C 2.439 178.781 176.117 0.374 0.000 1.078 398 I CA 0.755 62.189 61.300 0.224 0.000 1.343 398 I CB -1.297 36.842 38.000 0.232 0.000 1.046 398 I HN 0.313 nan 8.210 nan 0.000 0.405 399 W N 2.609 124.084 121.300 0.291 0.000 2.289 399 W HA -0.367 4.293 4.660 0.000 0.000 0.331 399 W C 2.596 179.404 176.519 0.481 0.000 1.283 399 W CA 2.993 60.578 57.345 0.400 0.000 1.252 399 W CB -0.502 29.151 29.460 0.322 0.000 1.153 399 W HN 0.192 nan 8.180 nan 0.000 0.467 400 A N 0.032 123.264 122.820 0.687 0.000 1.948 400 A HA -0.270 4.050 4.320 0.001 0.000 0.220 400 A C 1.949 179.882 177.584 0.582 0.000 1.177 400 A CA 1.863 54.304 52.037 0.673 0.000 0.636 400 A CB -1.587 17.823 19.000 0.684 0.000 0.815 400 A HN 0.484 nan 8.150 nan 0.000 0.449 401 F N 0.922 121.019 119.950 0.245 0.000 2.102 401 F HA -0.014 4.514 4.527 0.001 0.000 0.298 401 F C 2.373 178.266 175.800 0.154 0.000 1.105 401 F CA 1.572 59.628 58.000 0.094 0.000 1.239 401 F CB -0.680 38.166 39.000 -0.257 0.000 0.991 401 F HN 0.231 nan 8.300 nan 0.000 0.474 402 G N 0.969 109.928 108.800 0.265 0.000 2.469 402 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 402 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 402 G C 1.743 176.826 174.900 0.306 0.000 1.150 402 G CA 1.313 46.430 45.100 0.029 0.000 0.763 402 G HN 0.437 nan 8.290 nan 0.000 0.561 403 L N 0.090 121.578 121.223 0.442 0.000 2.083 403 L HA -0.074 4.267 4.340 0.001 0.000 0.209 403 L C 2.974 180.057 176.870 0.355 0.000 1.083 403 L CA 0.460 55.495 54.840 0.327 0.000 0.752 403 L CB -0.524 41.605 42.059 0.116 0.000 0.899 403 L HN 0.113 nan 8.230 nan 0.000 0.433 404 V N 0.122 120.217 119.914 0.301 0.000 2.427 404 V HA -0.256 3.864 4.120 0.001 0.000 0.248 404 V C 2.449 178.571 176.094 0.047 0.000 1.051 404 V CA 1.336 63.749 62.300 0.187 0.000 1.048 404 V CB -0.223 31.665 31.823 0.108 0.000 0.666 404 V HN 0.335 nan 8.190 nan 0.000 0.456 405 L N -1.525 119.651 121.223 -0.078 0.000 2.012 405 L HA -0.245 4.096 4.340 0.001 0.000 0.210 405 L C 2.324 179.224 176.870 0.049 0.000 1.073 405 L CA 2.409 57.199 54.840 -0.083 0.000 0.748 405 L CB -0.605 41.382 42.059 -0.119 0.000 0.891 405 L HN 0.532 nan 8.230 nan 0.000 0.431 406 W N 1.531 122.824 121.300 -0.011 0.000 2.302 406 W HA -0.282 4.378 4.660 0.000 0.000 0.320 406 W C 2.473 178.977 176.519 -0.025 0.000 1.241 406 W CA 2.182 59.539 57.345 0.020 0.000 1.264 406 W CB -0.157 29.371 29.460 0.114 0.000 1.154 406 W HN 0.129 nan 8.180 nan 0.000 0.483 407 E N -0.222 120.101 120.200 0.205 0.000 2.118 407 E HA -0.264 4.086 4.350 0.001 0.000 0.195 407 E C 2.107 178.659 176.600 -0.081 0.000 0.992 407 E CA 1.879 58.301 56.400 0.037 0.000 0.804 407 E CB -0.511 29.359 29.700 0.284 0.000 0.741 407 E HN 0.417 nan 8.360 nan 0.000 0.458 408 I N 0.958 121.504 120.570 -0.040 0.000 2.202 408 I HA -0.235 3.935 4.170 0.001 0.000 0.242 408 I C 2.606 178.644 176.117 -0.131 0.000 1.091 408 I CA 0.854 62.122 61.300 -0.054 0.000 1.368 408 I CB -0.353 37.626 38.000 -0.036 0.000 1.058 408 I HN 0.070 nan 8.210 nan 0.000 0.410 409 A N 0.970 123.682 122.820 -0.180 0.000 1.883 409 A HA -0.279 4.041 4.320 0.001 0.000 0.217 409 A C 2.426 179.822 177.584 -0.313 0.000 1.186 409 A CA 2.039 53.946 52.037 -0.217 0.000 0.624 409 A CB -0.767 18.107 19.000 -0.209 0.000 0.822 409 A HN 0.378 nan 8.150 nan 0.000 0.444 410 R N -1.055 119.130 120.500 -0.526 0.000 2.127 410 R HA -0.136 4.204 4.340 0.001 0.000 0.238 410 R C 1.735 177.826 176.300 -0.349 0.000 1.134 410 R CA 1.743 57.493 56.100 -0.584 0.000 0.975 410 R CB -0.130 29.586 30.300 -0.974 0.000 0.865 410 R HN 0.280 nan 8.270 nan 0.000 0.447 411 R N 0.199 120.543 120.500 -0.260 0.000 2.391 411 R HA 0.127 4.468 4.340 0.001 0.000 0.249 411 R C -0.842 175.379 176.300 -0.132 0.000 0.957 411 R CA 0.294 56.294 56.100 -0.167 0.000 1.093 411 R CB 0.329 30.565 30.300 -0.106 0.000 1.156 411 R HN 0.053 nan 8.270 nan 0.000 0.526 412 T N 0.530 115.003 114.554 -0.135 0.000 2.794 412 T HA 0.406 4.756 4.350 0.001 0.000 0.280 412 T C 0.153 174.801 174.700 -0.086 0.000 0.987 412 T CA -0.537 61.506 62.100 -0.095 0.000 0.993 412 T CB 1.451 70.268 68.868 -0.084 0.000 0.939 412 T HN 0.015 nan 8.240 nan 0.000 0.449 413 I N 3.412 123.942 120.570 -0.066 0.000 2.436 413 I HA 0.251 4.421 4.170 0.001 0.000 0.289 413 I C -0.077 176.012 176.117 -0.047 0.000 1.083 413 I CA -0.297 60.968 61.300 -0.058 0.000 1.372 413 I CB 0.295 38.265 38.000 -0.050 0.000 1.408 413 I HN 0.239 nan 8.210 nan 0.000 0.516 414 V N 5.821 125.705 119.914 -0.049 0.000 2.815 414 V HA 0.297 4.417 4.120 0.001 0.000 0.314 414 V C 0.376 176.449 176.094 -0.034 0.000 1.064 414 V CA -0.882 61.395 62.300 -0.038 0.000 0.952 414 V CB 1.698 33.497 31.823 -0.040 0.000 1.020 414 V HN 0.863 nan 8.190 nan 0.000 0.439 415 N N 2.488 121.173 118.700 -0.026 0.000 2.677 415 N HA -0.235 4.505 4.740 0.001 0.000 0.249 415 N C 1.193 176.688 175.510 -0.026 0.000 1.073 415 N CA 1.563 54.599 53.050 -0.023 0.000 0.737 415 N CB -1.250 37.224 38.487 -0.021 0.000 0.999 415 N HN 1.601 nan 8.380 nan 0.000 0.543 416 G N -1.635 107.148 108.800 -0.029 0.000 2.187 416 G HA2 -0.329 3.631 3.960 0.001 0.000 0.261 416 G HA3 -0.329 3.631 3.960 0.001 0.000 0.261 416 G C 0.077 174.955 174.900 -0.037 0.000 1.000 416 G CA 0.695 45.776 45.100 -0.032 0.000 0.718 416 G HN 0.568 nan 8.290 nan 0.000 0.519 417 I N -0.726 119.820 120.570 -0.041 0.000 2.530 417 I HA 0.736 4.907 4.170 0.001 0.000 0.297 417 I C -0.297 175.784 176.117 -0.060 0.000 1.011 417 I CA -1.244 60.029 61.300 -0.046 0.000 1.107 417 I CB 2.331 40.307 38.000 -0.039 0.000 1.285 417 I HN 0.035 nan 8.210 nan 0.000 0.436 418 V N 5.589 125.462 119.914 -0.069 0.000 2.852 418 V HA 0.346 4.467 4.120 0.001 0.000 0.300 418 V C -0.806 175.228 176.094 -0.101 0.000 1.205 418 V CA -0.447 61.799 62.300 -0.090 0.000 0.940 418 V CB 2.132 33.901 31.823 -0.091 0.000 1.047 418 V HN 0.687 nan 8.190 nan 0.000 0.429 419 E N 3.351 123.472 120.200 -0.131 0.000 2.366 419 E HA 0.257 4.607 4.350 0.001 0.000 0.266 419 E C -0.748 175.762 176.600 -0.150 0.000 1.051 419 E CA -0.330 55.983 56.400 -0.145 0.000 0.884 419 E CB 0.944 30.529 29.700 -0.193 0.000 1.006 419 E HN 0.698 nan 8.360 nan 0.000 0.417 420 D N 0.855 121.178 120.400 -0.129 0.000 2.382 420 D HA -0.032 4.608 4.640 0.001 0.000 0.240 420 D C -0.167 176.047 176.300 -0.143 0.000 1.146 420 D CA 0.112 54.049 54.000 -0.104 0.000 0.897 420 D CB 0.212 40.970 40.800 -0.070 0.000 1.197 420 D HN 0.305 nan 8.370 nan 0.000 0.432 421 Y N 2.260 122.439 120.300 -0.202 0.000 2.717 421 Y HA 0.037 4.587 4.550 0.001 0.000 0.330 421 Y C 0.087 175.863 175.900 -0.207 0.000 1.217 421 Y CA 0.566 58.530 58.100 -0.226 0.000 1.506 421 Y CB 0.352 38.667 38.460 -0.241 0.000 1.268 421 Y HN 0.088 nan 8.280 nan 0.000 0.561 422 R N 6.977 126.821 120.500 -1.093 0.000 2.725 422 R HA 0.401 4.742 4.340 0.001 0.000 0.277 422 R C -2.859 172.939 176.300 -0.836 0.000 0.987 422 R CA -2.101 53.508 56.100 -0.817 0.000 0.901 422 R CB 1.821 31.568 30.300 -0.923 0.000 1.207 422 R HN 0.491 nan 8.270 nan 0.000 0.463 423 P HA 0.271 nan 4.420 nan 0.000 0.276 423 P C -2.589 174.773 177.300 0.102 0.000 1.252 423 P CA -1.723 61.413 63.100 0.060 0.000 0.802 423 P CB -0.264 31.592 31.700 0.260 0.000 1.035 424 P HA 0.036 nan 4.420 nan 0.000 0.265 424 P C -0.269 176.850 177.300 -0.302 0.000 1.193 424 P CA 0.494 63.260 63.100 -0.556 0.000 0.765 424 P CB -0.383 30.965 31.700 -0.588 0.000 0.823 425 F N -0.184 119.530 119.950 -0.394 0.000 3.034 425 F HA -0.271 4.256 4.527 0.000 0.000 0.286 425 F C 1.440 177.151 175.800 -0.148 0.000 0.804 425 F CA 0.801 58.634 58.000 -0.277 0.000 1.161 425 F CB -3.089 35.760 39.000 -0.252 0.000 1.317 425 F HN 0.462 nan 8.300 nan 0.000 0.453 426 Y N 0.616 120.884 120.300 -0.053 0.000 2.298 426 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 426 Y C 1.922 177.833 175.900 0.018 0.000 1.164 426 Y CA 1.506 59.613 58.100 0.011 0.000 1.229 426 Y CB -0.509 37.965 38.460 0.023 0.000 0.977 426 Y HN 0.320 nan 8.280 nan 0.000 0.538 427 D N 0.798 120.681 120.400 -0.861 0.000 2.350 427 D HA -0.054 4.586 4.640 0.001 0.000 0.213 427 D C 1.373 177.497 176.300 -0.292 0.000 1.031 427 D CA 1.007 54.585 54.000 -0.704 0.000 0.861 427 D CB -0.288 39.958 40.800 -0.923 0.000 0.926 427 D HN 0.504 nan 8.370 nan 0.000 0.520 428 V N -2.324 117.485 119.914 -0.175 0.000 3.451 428 V HA 0.342 4.462 4.120 0.001 0.000 0.288 428 V C 0.387 176.440 176.094 -0.067 0.000 1.502 428 V CA 0.203 62.448 62.300 -0.092 0.000 1.026 428 V CB 0.185 31.977 31.823 -0.051 0.000 0.840 428 V HN 0.100 nan 8.190 nan 0.000 0.437 429 V N -2.697 117.192 119.914 -0.043 0.000 3.007 429 V HA 0.819 4.939 4.120 0.001 0.000 0.311 429 V C -2.580 173.515 176.094 0.002 0.000 1.120 429 V CA -1.693 60.586 62.300 -0.035 0.000 0.980 429 V CB 1.567 33.353 31.823 -0.062 0.000 1.033 429 V HN 0.134 nan 8.190 nan 0.000 0.429 430 P HA 0.209 nan 4.420 nan 0.000 0.293 430 P C 0.611 177.943 177.300 0.054 0.000 1.298 430 P CA -0.067 63.051 63.100 0.030 0.000 0.757 430 P CB 0.455 32.168 31.700 0.022 0.000 1.262 431 N N -0.120 118.619 118.700 0.065 0.000 2.459 431 N HA -0.150 4.590 4.740 0.001 0.000 0.181 431 N C -0.216 175.345 175.510 0.084 0.000 1.046 431 N CA 1.064 54.165 53.050 0.086 0.000 0.904 431 N CB -0.484 38.052 38.487 0.082 0.000 0.964 431 N HN 0.305 nan 8.380 nan 0.000 0.444 432 D N 0.630 121.071 120.400 0.068 0.000 2.849 432 D HA 0.294 4.934 4.640 0.001 0.000 0.314 432 D C -2.644 173.693 176.300 0.061 0.000 1.210 432 D CA -1.397 52.646 54.000 0.071 0.000 0.756 432 D CB 0.687 41.526 40.800 0.064 0.000 1.222 432 D HN 0.118 nan 8.370 nan 0.000 0.521 433 P HA 0.077 nan 4.420 nan 0.000 0.265 433 P C 0.345 177.671 177.300 0.043 0.000 1.193 433 P CA -0.118 62.997 63.100 0.026 0.000 0.765 433 P CB 0.885 32.578 31.700 -0.011 0.000 0.823 434 S N 2.222 117.947 115.700 0.043 0.000 2.617 434 S HA 0.055 4.525 4.470 0.001 0.000 0.255 434 S C 1.084 175.740 174.600 0.093 0.000 1.318 434 S CA -0.388 57.860 58.200 0.080 0.000 0.978 434 S CB -0.185 63.060 63.200 0.074 0.000 0.961 434 S HN 0.358 nan 8.310 nan 0.000 0.582 435 F N 1.933 121.877 119.950 -0.009 0.000 2.161 435 F HA -0.032 4.495 4.527 0.000 0.000 0.300 435 F C 2.876 178.651 175.800 -0.041 0.000 1.089 435 F CA 2.376 60.363 58.000 -0.021 0.000 1.282 435 F CB -1.119 37.874 39.000 -0.011 0.000 1.010 435 F HN 0.870 nan 8.300 nan 0.000 0.485 436 E N -0.185 120.057 120.200 0.071 0.000 2.072 436 E HA -0.156 4.194 4.350 0.001 0.000 0.190 436 E C 1.847 178.395 176.600 -0.087 0.000 0.982 436 E CA 1.429 57.823 56.400 -0.009 0.000 0.803 436 E CB -1.049 28.674 29.700 0.038 0.000 0.755 436 E HN 0.442 nan 8.360 nan 0.000 0.453 437 D N 0.079 120.436 120.400 -0.073 0.000 2.104 437 D HA -0.149 4.492 4.640 0.001 0.000 0.194 437 D C 2.024 178.217 176.300 -0.180 0.000 0.994 437 D CA 1.585 55.524 54.000 -0.101 0.000 0.830 437 D CB -0.139 40.618 40.800 -0.071 0.000 0.959 437 D HN 0.284 nan 8.370 nan 0.000 0.452 438 M N 0.503 119.965 119.600 -0.229 0.000 2.156 438 M HA -0.077 4.403 4.480 0.001 0.000 0.264 438 M C 2.108 178.183 176.300 -0.375 0.000 1.067 438 M CA 0.871 55.966 55.300 -0.341 0.000 1.131 438 M CB -0.868 31.531 32.600 -0.335 0.000 1.368 438 M HN -0.016 nan 8.290 nan 0.000 0.416 439 K N 0.840 120.998 120.400 -0.404 0.000 2.044 439 K HA -0.246 4.074 4.320 0.001 0.000 0.210 439 K C 2.136 178.591 176.600 -0.243 0.000 1.049 439 K CA 1.885 57.947 56.287 -0.375 0.000 0.927 439 K CB -0.094 32.187 32.500 -0.365 0.000 0.713 439 K HN 0.226 nan 8.250 nan 0.000 0.443 440 K N 0.208 120.493 120.400 -0.192 0.000 2.026 440 K HA -0.116 4.205 4.320 0.001 0.000 0.208 440 K C 1.908 178.419 176.600 -0.149 0.000 1.048 440 K CA 1.482 57.686 56.287 -0.140 0.000 0.929 440 K CB 0.014 32.450 32.500 -0.107 0.000 0.713 440 K HN 0.025 nan 8.250 nan 0.000 0.439 441 V N 0.596 120.392 119.914 -0.196 0.000 2.323 441 V HA -0.181 3.939 4.120 0.001 0.000 0.244 441 V C 2.271 178.245 176.094 -0.201 0.000 1.041 441 V CA 1.431 63.609 62.300 -0.203 0.000 1.025 441 V CB 0.135 31.781 31.823 -0.294 0.000 0.656 441 V HN 0.189 nan 8.190 nan 0.000 0.451 442 V N -1.523 118.225 119.914 -0.277 0.000 2.535 442 V HA -0.158 3.963 4.120 0.001 0.000 0.246 442 V C 2.248 178.254 176.094 -0.146 0.000 1.045 442 V CA 1.860 64.035 62.300 -0.208 0.000 1.058 442 V CB -0.093 31.555 31.823 -0.290 0.000 0.689 442 V HN 0.611 nan 8.190 nan 0.000 0.461 443 C N -1.259 117.937 119.300 -0.173 0.000 2.587 443 C HA 0.107 4.567 4.460 0.001 0.000 0.287 443 C C 2.641 177.576 174.990 -0.093 0.000 1.374 443 C CA 0.231 59.167 59.018 -0.137 0.000 1.770 443 C CB -0.205 27.439 27.740 -0.159 0.000 2.137 443 C HN 0.352 nan 8.230 nan 0.000 0.550 444 V N 1.814 121.670 119.914 -0.096 0.000 2.270 444 V HA -0.160 3.961 4.120 0.001 0.000 0.245 444 V C 1.716 177.777 176.094 -0.054 0.000 1.043 444 V CA 2.241 64.499 62.300 -0.069 0.000 1.014 444 V CB -0.716 31.066 31.823 -0.068 0.000 0.645 444 V HN 0.461 nan 8.190 nan 0.000 0.447 445 D N -0.974 119.389 120.400 -0.061 0.000 2.355 445 D HA 0.034 4.674 4.640 0.001 0.000 0.218 445 D C 1.373 177.658 176.300 -0.026 0.000 1.004 445 D CA 0.308 54.281 54.000 -0.044 0.000 0.880 445 D CB -0.210 40.559 40.800 -0.051 0.000 0.911 445 D HN 0.431 nan 8.370 nan 0.000 0.528 446 Q N 0.468 120.252 119.800 -0.026 0.000 2.457 446 Q HA -0.210 4.130 4.340 0.001 0.000 0.283 446 Q C -0.742 175.280 176.000 0.036 0.000 1.234 446 Q CA 0.506 56.315 55.803 0.008 0.000 0.877 446 Q CB -1.035 27.711 28.738 0.014 0.000 1.250 446 Q HN 0.201 nan 8.270 nan 0.000 0.481 447 Q N 0.328 120.146 119.800 0.030 0.000 2.293 447 Q HA 0.438 4.778 4.340 0.001 0.000 0.251 447 Q C 0.213 176.287 176.000 0.122 0.000 0.930 447 Q CA 0.868 56.706 55.803 0.060 0.000 0.893 447 Q CB 1.415 30.197 28.738 0.073 0.000 1.215 447 Q HN 0.480 nan 8.270 nan 0.000 0.425 448 T N -1.220 113.314 114.554 -0.034 0.000 2.906 448 T HA 0.609 4.959 4.350 0.001 0.000 0.295 448 T C -2.647 171.683 174.700 -0.616 0.000 1.061 448 T CA -2.245 59.629 62.100 -0.376 0.000 1.000 448 T CB 1.444 70.060 68.868 -0.420 0.000 1.103 448 T HN 0.180 nan 8.240 nan 0.000 0.486 449 P HA 0.204 nan 4.420 nan 0.000 0.265 449 P C -0.102 176.932 177.300 -0.444 0.000 1.193 449 P CA -0.069 62.354 63.100 -1.127 0.000 0.765 449 P CB -0.004 30.536 31.700 -1.933 0.000 0.823 450 T N 4.174 118.633 114.554 -0.157 0.000 2.829 450 T HA 0.115 4.465 4.350 0.001 0.000 0.293 450 T C 0.757 175.664 174.700 0.346 0.000 0.970 450 T CA 0.237 62.399 62.100 0.103 0.000 1.168 450 T CB -0.433 68.506 68.868 0.118 0.000 0.911 450 T HN 0.226 nan 8.240 nan 0.000 0.535 451 I N 7.404 128.153 120.570 0.298 0.000 2.329 451 I HA 0.152 4.322 4.170 0.001 0.000 0.295 451 I C -1.480 174.741 176.117 0.174 0.000 1.109 451 I CA -2.073 59.408 61.300 0.301 0.000 1.297 451 I CB 0.452 38.589 38.000 0.227 0.000 1.433 451 I HN 0.383 nan 8.210 nan 0.000 0.509 452 P HA -0.087 nan 4.420 nan 0.000 0.255 452 P C 0.857 178.181 177.300 0.040 0.000 1.161 452 P CA 0.564 63.702 63.100 0.065 0.000 0.768 452 P CB 0.103 31.807 31.700 0.005 0.000 0.746 453 N N 4.196 122.920 118.700 0.040 0.000 2.242 453 N HA -0.303 4.437 4.740 0.001 0.000 0.191 453 N C 1.880 177.396 175.510 0.011 0.000 1.005 453 N CA 2.041 55.106 53.050 0.027 0.000 0.877 453 N CB -0.832 37.670 38.487 0.025 0.000 0.983 453 N HN 0.464 nan 8.380 nan 0.000 0.439 454 R N -0.389 120.112 120.500 0.001 0.000 2.265 454 R HA -0.204 4.136 4.340 0.001 0.000 0.256 454 R C 2.073 178.364 176.300 -0.014 0.000 1.120 454 R CA 2.283 58.376 56.100 -0.012 0.000 0.956 454 R CB -0.692 29.591 30.300 -0.028 0.000 0.925 454 R HN 0.627 nan 8.270 nan 0.000 0.448 455 L N -0.550 120.664 121.223 -0.015 0.000 2.456 455 L HA -0.060 4.280 4.340 0.001 0.000 0.224 455 L C 2.440 179.303 176.870 -0.013 0.000 1.148 455 L CA 0.622 55.450 54.840 -0.020 0.000 0.825 455 L CB -0.458 41.587 42.059 -0.024 0.000 0.937 455 L HN 0.323 nan 8.230 nan 0.000 0.450 456 A N 0.574 123.392 122.820 -0.004 0.000 1.930 456 A HA -0.054 4.266 4.320 0.001 0.000 0.217 456 A C 2.460 180.041 177.584 -0.005 0.000 1.175 456 A CA 1.446 53.481 52.037 -0.002 0.000 0.627 456 A CB -0.426 18.576 19.000 0.004 0.000 0.815 456 A HN 0.366 nan 8.150 nan 0.000 0.443 457 A N -1.162 121.654 122.820 -0.007 0.000 2.239 457 A HA 0.390 4.710 4.320 0.001 0.000 0.209 457 A C 0.931 178.509 177.584 -0.010 0.000 1.171 457 A CA 1.197 53.230 52.037 -0.007 0.000 0.768 457 A CB -1.165 17.830 19.000 -0.007 0.000 0.790 457 A HN 0.678 nan 8.150 nan 0.000 0.478 458 D N -0.240 120.152 120.400 -0.013 0.000 2.498 458 D HA 0.509 5.149 4.640 0.001 0.000 0.247 458 D C -2.016 174.276 176.300 -0.014 0.000 1.070 458 D CA -1.477 52.514 54.000 -0.014 0.000 0.842 458 D CB 1.313 42.102 40.800 -0.020 0.000 1.361 458 D HN 0.019 nan 8.370 nan 0.000 0.484 459 P HA -0.040 nan 4.420 nan 0.000 0.218 459 P C 1.727 179.018 177.300 -0.014 0.000 1.152 459 P CA 0.480 63.574 63.100 -0.010 0.000 0.826 459 P CB 0.261 31.958 31.700 -0.005 0.000 0.790 460 V N -0.172 119.733 119.914 -0.015 0.000 2.407 460 V HA -0.185 3.935 4.120 0.001 0.000 0.248 460 V C 2.573 178.650 176.094 -0.028 0.000 1.055 460 V CA 1.610 63.897 62.300 -0.022 0.000 1.049 460 V CB -1.094 30.716 31.823 -0.021 0.000 0.662 460 V HN 0.012 nan 8.190 nan 0.000 0.455 461 L N -0.840 120.366 121.223 -0.030 0.000 2.253 461 L HA -0.002 4.339 4.340 0.001 0.000 0.205 461 L C 2.574 179.423 176.870 -0.035 0.000 1.078 461 L CA 0.817 55.634 54.840 -0.038 0.000 0.805 461 L CB -0.504 41.529 42.059 -0.043 0.000 0.963 461 L HN 0.212 nan 8.230 nan 0.000 0.459 462 S N 0.577 116.262 115.700 -0.026 0.000 2.368 462 S HA -0.224 4.246 4.470 0.001 0.000 0.226 462 S C 2.057 176.639 174.600 -0.029 0.000 1.044 462 S CA 1.669 59.856 58.200 -0.021 0.000 1.062 462 S CB -0.978 62.214 63.200 -0.014 0.000 0.931 462 S HN 0.600 nan 8.310 nan 0.000 0.440 463 G N 1.449 110.231 108.800 -0.029 0.000 2.402 463 G HA2 -0.078 3.882 3.960 0.001 0.000 0.216 463 G HA3 -0.078 3.882 3.960 0.001 0.000 0.216 463 G C 1.352 176.223 174.900 -0.048 0.000 1.162 463 G CA 0.541 45.620 45.100 -0.034 0.000 0.777 463 G HN 0.425 nan 8.290 nan 0.000 0.539 464 L N 0.677 121.871 121.223 -0.047 0.000 2.042 464 L HA -0.125 4.216 4.340 0.001 0.000 0.210 464 L C 3.429 180.241 176.870 -0.097 0.000 1.076 464 L CA 1.072 55.876 54.840 -0.060 0.000 0.749 464 L CB -0.474 41.553 42.059 -0.054 0.000 0.893 464 L HN 0.327 nan 8.230 nan 0.000 0.432 465 A N -0.367 122.406 122.820 -0.078 0.000 1.883 465 A HA -0.298 4.023 4.320 0.001 0.000 0.217 465 A C 2.211 179.720 177.584 -0.124 0.000 1.186 465 A CA 1.995 53.983 52.037 -0.081 0.000 0.624 465 A CB -0.551 18.430 19.000 -0.032 0.000 0.822 465 A HN 0.390 nan 8.150 nan 0.000 0.444 466 Q N -0.659 119.085 119.800 -0.094 0.000 2.119 466 Q HA -0.030 4.311 4.340 0.001 0.000 0.201 466 Q C 1.981 177.878 176.000 -0.170 0.000 0.972 466 Q CA 1.945 57.692 55.803 -0.095 0.000 0.847 466 Q CB -0.397 28.311 28.738 -0.049 0.000 0.903 466 Q HN 0.671 nan 8.270 nan 0.000 0.433 467 M N -1.086 118.411 119.600 -0.172 0.000 2.175 467 M HA -0.135 4.345 4.480 0.001 0.000 0.264 467 M C 2.052 178.126 176.300 -0.378 0.000 1.063 467 M CA 1.271 56.446 55.300 -0.208 0.000 1.119 467 M CB -0.100 32.435 32.600 -0.108 0.000 1.377 467 M HN 0.322 nan 8.290 nan 0.000 0.415 468 M N -0.812 118.495 119.600 -0.487 0.000 2.065 468 M HA -0.282 4.198 4.480 0.001 0.000 0.259 468 M C 2.231 177.686 176.300 -1.409 0.000 1.069 468 M CA 1.881 56.560 55.300 -1.034 0.000 1.110 468 M CB -0.415 31.628 32.600 -0.928 0.000 1.328 468 M HN 0.172 nan 8.290 nan 0.000 0.405 469 R N 0.037 120.092 120.500 -0.743 0.000 2.083 469 R HA -0.168 4.172 4.340 0.001 0.000 0.237 469 R C 1.685 177.614 176.300 -0.619 0.000 1.137 469 R CA 1.613 57.479 56.100 -0.390 0.000 0.951 469 R CB -0.282 29.968 30.300 -0.083 0.000 0.851 469 R HN 0.508 nan 8.270 nan 0.000 0.434 470 E N -0.794 118.978 120.200 -0.713 0.000 2.511 470 E HA -0.071 4.279 4.350 0.001 0.000 0.196 470 E C 1.354 177.528 176.600 -0.710 0.000 1.066 470 E CA 0.114 55.891 56.400 -1.038 0.000 0.871 470 E CB 0.210 29.623 29.700 -0.478 0.000 0.863 470 E HN 0.374 nan 8.360 nan 0.000 0.520 471 C N -0.086 118.870 119.300 -0.574 0.000 2.634 471 C HA 0.048 4.508 4.460 0.001 0.000 0.268 471 C C 1.060 176.049 174.990 -0.002 0.000 1.322 471 C CA -0.399 58.441 59.018 -0.296 0.000 1.737 471 C CB -0.550 26.973 27.740 -0.362 0.000 1.976 471 C HN 0.582 nan 8.230 nan 0.000 0.547 472 W N -0.715 120.477 121.300 -0.181 0.000 2.991 472 W HA 0.382 5.042 4.660 0.000 0.000 0.391 472 W C -0.070 176.638 176.519 0.316 0.000 1.054 472 W CA -1.280 56.071 57.345 0.010 0.000 1.856 472 W CB -1.221 28.103 29.460 -0.228 0.000 1.132 472 W HN 0.210 nan 8.180 nan 0.000 0.601 473 Y N 2.588 123.085 120.300 0.329 0.000 2.620 473 Y HA 0.053 4.604 4.550 0.001 0.000 0.330 473 Y C -0.838 175.183 175.900 0.200 0.000 1.186 473 Y CA -2.569 55.651 58.100 0.202 0.000 1.467 473 Y CB -0.461 38.046 38.460 0.080 0.000 1.262 473 Y HN -0.145 nan 8.280 nan 0.000 0.550 474 P HA -0.166 nan 4.420 nan 0.000 0.215 474 P C 0.280 177.607 177.300 0.045 0.000 1.153 474 P CA 1.374 64.562 63.100 0.147 0.000 0.853 474 P CB 0.281 32.032 31.700 0.084 0.000 0.788 475 N N -0.241 118.469 118.700 0.018 0.000 2.401 475 N HA 0.058 4.798 4.740 0.001 0.000 0.255 475 N C -1.709 173.705 175.510 -0.160 0.000 1.110 475 N CA -1.453 51.549 53.050 -0.081 0.000 0.949 475 N CB 0.755 39.185 38.487 -0.094 0.000 1.110 475 N HN -0.039 nan 8.380 nan 0.000 0.490 476 P HA -0.132 nan 4.420 nan 0.000 0.216 476 P C 1.059 177.631 177.300 -1.214 0.000 1.150 476 P CA 1.314 64.110 63.100 -0.507 0.000 0.843 476 P CB 0.235 31.713 31.700 -0.369 0.000 0.787 477 S N -1.100 113.862 115.700 -1.229 0.000 2.522 477 S HA 0.086 4.556 4.470 0.001 0.000 0.227 477 S C 1.904 176.241 174.600 -0.438 0.000 0.986 477 S CA 0.702 58.199 58.200 -1.173 0.000 0.929 477 S CB -0.948 61.842 63.200 -0.683 0.000 0.769 477 S HN 0.111 nan 8.310 nan 0.000 0.529 478 A N 1.358 124.021 122.820 -0.262 0.000 2.208 478 A HA 0.220 4.541 4.320 0.001 0.000 0.209 478 A C 1.188 178.836 177.584 0.107 0.000 1.161 478 A CA -0.167 51.867 52.037 -0.004 0.000 0.782 478 A CB -0.170 18.878 19.000 0.080 0.000 0.816 478 A HN 0.458 nan 8.150 nan 0.000 0.477 479 R N -0.404 120.076 120.500 -0.034 0.000 2.582 479 R HA 0.460 4.800 4.340 0.001 0.000 0.271 479 R C -0.432 175.894 176.300 0.043 0.000 1.078 479 R CA -0.505 55.591 56.100 -0.007 0.000 1.127 479 R CB 0.518 30.835 30.300 0.028 0.000 1.038 479 R HN 0.312 nan 8.270 nan 0.000 0.500 480 L N 1.477 122.692 121.223 -0.012 0.000 2.483 480 L HA 0.046 4.386 4.340 0.001 0.000 0.275 480 L C 1.137 178.038 176.870 0.051 0.000 1.220 480 L CA 0.107 54.949 54.840 0.003 0.000 0.833 480 L CB 0.389 42.405 42.059 -0.072 0.000 1.102 480 L HN 0.774 nan 8.230 nan 0.000 0.490 481 T N -0.930 113.656 114.554 0.053 0.000 2.874 481 T HA 0.377 4.728 4.350 0.001 0.000 0.281 481 T C 1.052 175.700 174.700 -0.085 0.000 0.994 481 T CA -0.240 61.891 62.100 0.052 0.000 1.015 481 T CB 1.548 70.461 68.868 0.075 0.000 1.028 481 T HN 0.638 nan 8.240 nan 0.000 0.523 482 A N 0.661 123.391 122.820 -0.150 0.000 1.933 482 A HA 0.033 4.353 4.320 0.001 0.000 0.218 482 A C 2.155 179.599 177.584 -0.232 0.000 1.175 482 A CA 1.237 53.068 52.037 -0.344 0.000 0.628 482 A CB -1.026 17.666 19.000 -0.513 0.000 0.814 482 A HN 0.758 nan 8.150 nan 0.000 0.444 483 L N -0.587 120.568 121.223 -0.113 0.000 2.012 483 L HA -0.129 4.211 4.340 0.001 0.000 0.210 483 L C 2.480 179.314 176.870 -0.061 0.000 1.073 483 L CA 1.752 56.554 54.840 -0.063 0.000 0.748 483 L CB -0.499 41.554 42.059 -0.010 0.000 0.891 483 L HN 0.203 nan 8.230 nan 0.000 0.431 484 R N -0.443 120.025 120.500 -0.053 0.000 2.096 484 R HA -0.037 4.303 4.340 0.001 0.000 0.235 484 R C 2.246 178.503 176.300 -0.072 0.000 1.127 484 R CA 1.462 57.537 56.100 -0.043 0.000 0.968 484 R CB -0.766 29.522 30.300 -0.020 0.000 0.861 484 R HN 0.438 nan 8.270 nan 0.000 0.440 485 I N 0.616 121.109 120.570 -0.128 0.000 2.163 485 I HA -0.307 3.864 4.170 0.001 0.000 0.240 485 I C 2.554 178.603 176.117 -0.114 0.000 1.081 485 I CA 1.284 62.492 61.300 -0.152 0.000 1.353 485 I CB -0.365 37.451 38.000 -0.306 0.000 1.054 485 I HN 0.140 nan 8.210 nan 0.000 0.407 486 K N 1.695 122.015 120.400 -0.134 0.000 2.032 486 K HA -0.293 4.028 4.320 0.001 0.000 0.218 486 K C 2.127 178.703 176.600 -0.040 0.000 1.054 486 K CA 2.102 58.344 56.287 -0.076 0.000 0.941 486 K CB -0.111 32.346 32.500 -0.070 0.000 0.720 486 K HN 0.166 nan 8.250 nan 0.000 0.449 487 K N -0.330 120.048 120.400 -0.037 0.000 2.032 487 K HA -0.117 4.203 4.320 0.001 0.000 0.209 487 K C 2.256 178.845 176.600 -0.018 0.000 1.048 487 K CA 2.122 58.398 56.287 -0.019 0.000 0.927 487 K CB -0.277 32.215 32.500 -0.013 0.000 0.712 487 K HN 0.304 nan 8.250 nan 0.000 0.441 488 T N 2.074 116.613 114.554 -0.026 0.000 2.622 488 T HA -0.144 4.207 4.350 0.001 0.000 0.266 488 T C 1.913 176.601 174.700 -0.019 0.000 1.047 488 T CA 1.305 63.391 62.100 -0.022 0.000 1.159 488 T CB -0.325 68.525 68.868 -0.029 0.000 0.863 488 T HN 0.098 nan 8.240 nan 0.000 0.422 489 L N 0.731 121.942 121.223 -0.019 0.000 2.079 489 L HA -0.149 4.191 4.340 0.001 0.000 0.210 489 L C 2.887 179.747 176.870 -0.017 0.000 1.081 489 L CA 1.344 56.176 54.840 -0.013 0.000 0.752 489 L CB -0.587 41.473 42.059 0.003 0.000 0.896 489 L HN 0.313 nan 8.230 nan 0.000 0.433 490 Q N -0.263 119.529 119.800 -0.014 0.000 2.291 490 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 490 Q C 2.099 178.092 176.000 -0.012 0.000 0.976 490 Q CA 1.171 56.966 55.803 -0.012 0.000 0.875 490 Q CB 0.118 28.852 28.738 -0.007 0.000 0.927 490 Q HN 0.511 nan 8.270 nan 0.000 0.450 491 K N 0.238 120.631 120.400 -0.011 0.000 2.005 491 K HA -0.041 4.279 4.320 0.001 0.000 0.206 491 K C 1.965 178.559 176.600 -0.010 0.000 1.044 491 K CA 0.815 57.097 56.287 -0.008 0.000 0.942 491 K CB -0.122 32.374 32.500 -0.007 0.000 0.727 491 K HN 0.106 nan 8.250 nan 0.000 0.439 492 I N 2.314 122.876 120.570 -0.013 0.000 2.381 492 I HA -0.256 3.914 4.170 0.001 0.000 0.255 492 I C 1.557 177.664 176.117 -0.017 0.000 1.140 492 I CA 1.282 62.573 61.300 -0.015 0.000 1.404 492 I CB -0.369 37.620 38.000 -0.019 0.000 1.075 492 I HN 0.116 nan 8.210 nan 0.000 0.433 493 S N 0.007 115.694 115.700 -0.023 0.000 2.667 493 S HA 0.248 4.718 4.470 0.001 0.000 0.251 493 S C 0.286 174.879 174.600 -0.012 0.000 1.075 493 S CA -0.627 57.556 58.200 -0.028 0.000 1.130 493 S CB -0.524 62.647 63.200 -0.048 0.000 0.795 493 S HN 0.256 nan 8.310 nan 0.000 0.462 494 N N 0.000 118.697 118.700 -0.005 0.000 1.763 494 N HA 0.000 4.740 4.740 0.001 0.000 0.220 494 N CA 0.000 53.051 53.050 0.001 0.000 0.885 494 N CB 0.000 38.487 38.487 0.001 0.000 1.341 494 N HN 0.000 nan 8.380 nan 0.000 0.667