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 2gws_1_E DATA FIRST_RESID 250 DATA SEQUENCE TNHNLHITEK LEVLAKAYSV QGDKWRALGY AKAINALKSF HKPVTSYQEA DATA SEQUENCE CSIPGIGKRM AEKIIEILES GHLRKLDHIS ESVPVLELFS NIWGAGTKTA DATA SEQUENCE QMWYQQGFRS LEDIRSQASL TTQQAIGLKH YSDFLERMPR EEATEIEQTV DATA SEQUENCE QKAAQAFNSG LLCVACGSYR RGKATCGDVD VLITHPDGRS HRGIFSRLLD DATA SEQUENCE SLRQEGFLTD DLVSQEENGQ QQKYLGVCRL PGPGRRHRRL DIIVVPYSEF DATA SEQUENCE ACALLYFTGS AHFNRSMRAL AKTKGMSLSE HALSTAVVRN THGCKVGPGR DATA SEQUENCE VLPTPTEKDV FRLLGLPYRE PAERDW 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 250 T HA 0.000 nan 4.350 nan 0.000 0.228 250 T C 0.000 174.609 174.700 -0.152 0.000 1.109 250 T CA 0.000 62.019 62.100 -0.136 0.000 1.349 250 T CB 0.000 68.687 68.868 -0.301 0.000 0.612 251 N N 0.095 118.686 118.700 -0.181 0.000 2.501 251 N HA 0.376 5.124 4.740 0.012 0.000 0.245 251 N C -0.046 175.389 175.510 -0.124 0.000 0.974 251 N CA -0.379 52.639 53.050 -0.053 0.000 0.941 251 N CB 0.390 38.874 38.487 -0.006 0.000 1.122 251 N HN 0.608 nan 8.380 nan 0.000 0.507 252 H N 1.464 120.569 119.070 0.058 0.000 2.536 252 H HA 0.310 4.876 4.556 0.016 0.000 0.276 252 H C -0.109 175.257 175.328 0.065 0.000 1.019 252 H CA 0.001 56.085 56.048 0.059 0.000 1.159 252 H CB 0.188 29.991 29.762 0.069 0.000 1.373 252 H HN 0.486 nan 8.280 nan 0.000 0.584 253 N N 0.051 118.841 118.700 0.150 0.000 2.365 253 N HA 0.065 4.813 4.740 0.012 0.000 0.257 253 N C 1.602 177.146 175.510 0.056 0.000 1.287 253 N CA 0.324 53.432 53.050 0.097 0.000 0.882 253 N CB 0.583 39.122 38.487 0.086 0.000 1.250 253 N HN 0.291 nan 8.380 nan 0.000 0.507 254 L N 0.181 121.429 121.223 0.042 0.000 2.043 254 L HA -0.240 4.108 4.340 0.012 0.000 0.212 254 L C 2.562 179.450 176.870 0.029 0.000 1.075 254 L CA 2.914 57.769 54.840 0.026 0.000 0.752 254 L CB -2.524 39.541 42.059 0.010 0.000 0.891 254 L HN 0.615 nan 8.230 nan 0.000 0.432 255 H N -1.394 117.695 119.070 0.032 0.000 2.489 255 H HA -0.014 4.550 4.556 0.012 0.000 0.295 255 H C 2.185 177.533 175.328 0.034 0.000 1.082 255 H CA 1.973 58.040 56.048 0.032 0.000 1.295 255 H CB -0.368 29.413 29.762 0.032 0.000 1.380 255 H HN 0.741 nan 8.280 nan 0.000 0.548 256 I N 0.138 120.729 120.570 0.034 0.000 2.499 256 I HA -0.133 4.044 4.170 0.012 0.000 0.243 256 I C 3.083 179.224 176.117 0.040 0.000 1.085 256 I CA 1.325 62.645 61.300 0.033 0.000 1.422 256 I CB -0.410 37.602 38.000 0.019 0.000 1.165 256 I HN 0.596 nan 8.210 nan 0.000 0.440 257 T N -1.031 113.546 114.554 0.038 0.000 2.778 257 T HA -0.229 4.129 4.350 0.012 0.000 0.269 257 T C 1.529 176.256 174.700 0.046 0.000 1.050 257 T CA 1.534 63.661 62.100 0.044 0.000 1.137 257 T CB -0.618 68.272 68.868 0.037 0.000 0.860 257 T HN 0.362 nan 8.240 nan 0.000 0.468 258 E N 1.135 121.358 120.200 0.038 0.000 2.033 258 E HA -0.191 4.166 4.350 0.012 0.000 0.199 258 E C 2.503 179.124 176.600 0.034 0.000 1.011 258 E CA 1.421 57.840 56.400 0.032 0.000 0.815 258 E CB -0.074 29.643 29.700 0.028 0.000 0.755 258 E HN 0.447 nan 8.360 nan 0.000 0.451 259 K N 0.736 121.161 120.400 0.042 0.000 2.009 259 K HA -0.147 4.181 4.320 0.012 0.000 0.210 259 K C 2.369 179.000 176.600 0.051 0.000 1.049 259 K CA 1.019 57.331 56.287 0.043 0.000 0.929 259 K CB -0.808 31.727 32.500 0.059 0.000 0.714 259 K HN 0.200 nan 8.250 nan 0.000 0.440 260 L N 1.377 122.655 121.223 0.091 0.000 2.013 260 L HA -0.240 4.108 4.340 0.012 0.000 0.212 260 L C 2.477 179.405 176.870 0.095 0.000 1.073 260 L CA 1.531 56.466 54.840 0.158 0.000 0.753 260 L CB -0.576 41.606 42.059 0.206 0.000 0.890 260 L HN 0.308 nan 8.230 nan 0.000 0.432 261 E N -0.443 119.799 120.200 0.069 0.000 2.118 261 E HA -0.212 4.145 4.350 0.012 0.000 0.195 261 E C 2.240 178.839 176.600 -0.001 0.000 0.992 261 E CA 1.462 57.888 56.400 0.043 0.000 0.804 261 E CB -0.144 29.580 29.700 0.040 0.000 0.741 261 E HN 0.323 nan 8.360 nan 0.000 0.458 262 V N 1.165 121.070 119.914 -0.016 0.000 2.307 262 V HA -0.227 3.901 4.120 0.012 0.000 0.245 262 V C 2.235 178.262 176.094 -0.112 0.000 1.045 262 V CA 1.318 63.589 62.300 -0.050 0.000 1.024 262 V CB -0.334 31.464 31.823 -0.043 0.000 0.651 262 V HN 0.219 nan 8.190 nan 0.000 0.449 263 L N 0.569 121.703 121.223 -0.147 0.000 2.141 263 L HA 0.032 4.380 4.340 0.012 0.000 0.209 263 L C 2.373 179.027 176.870 -0.361 0.000 1.094 263 L CA 2.036 56.694 54.840 -0.302 0.000 0.763 263 L CB -0.871 41.013 42.059 -0.292 0.000 0.908 263 L HN 0.227 nan 8.230 nan 0.000 0.437 264 A N -0.354 122.326 122.820 -0.233 0.000 1.898 264 A HA -0.129 4.199 4.320 0.012 0.000 0.216 264 A C 2.551 180.113 177.584 -0.037 0.000 1.181 264 A CA 2.064 54.032 52.037 -0.114 0.000 0.620 264 A CB -0.806 18.212 19.000 0.030 0.000 0.819 264 A HN 0.390 nan 8.150 nan 0.000 0.442 265 K N -0.370 119.998 120.400 -0.053 0.000 2.097 265 K HA 0.211 4.539 4.320 0.012 0.000 0.205 265 K C 2.355 178.911 176.600 -0.073 0.000 1.050 265 K CA 1.829 58.093 56.287 -0.040 0.000 0.938 265 K CB -1.364 31.116 32.500 -0.033 0.000 0.718 265 K HN 0.845 nan 8.250 nan 0.000 0.442 266 A N 0.069 122.801 122.820 -0.147 0.000 1.858 266 A HA -0.047 4.280 4.320 0.012 0.000 0.216 266 A C 2.359 179.836 177.584 -0.179 0.000 1.190 266 A CA 1.721 53.633 52.037 -0.209 0.000 0.617 266 A CB -0.684 18.112 19.000 -0.340 0.000 0.827 266 A HN 0.606 nan 8.150 nan 0.000 0.443 267 Y N 0.117 120.332 120.300 -0.141 0.000 2.181 267 Y HA -0.159 4.398 4.550 0.013 0.000 0.288 267 Y C 3.184 179.026 175.900 -0.097 0.000 1.146 267 Y CA 1.120 59.149 58.100 -0.118 0.000 1.164 267 Y CB -0.833 37.544 38.460 -0.139 0.000 0.982 267 Y HN 0.357 nan 8.280 nan 0.000 0.515 268 S N -0.109 115.631 115.700 0.068 0.000 2.351 268 S HA -0.182 4.296 4.470 0.012 0.000 0.220 268 S C 2.242 176.825 174.600 -0.028 0.000 1.035 268 S CA 1.929 60.129 58.200 0.000 0.000 1.031 268 S CB -0.911 62.283 63.200 -0.009 0.000 0.928 268 S HN 0.337 nan 8.310 nan 0.000 0.433 269 V N -0.167 119.727 119.914 -0.032 0.000 2.867 269 V HA -0.017 4.110 4.120 0.012 0.000 0.260 269 V C 1.722 177.788 176.094 -0.046 0.000 1.099 269 V CA 1.723 64.000 62.300 -0.038 0.000 1.122 269 V CB -0.984 30.815 31.823 -0.041 0.000 0.708 269 V HN 0.526 nan 8.190 nan 0.000 0.490 270 Q N 0.567 120.343 119.800 -0.040 0.000 2.319 270 Q HA 0.382 4.730 4.340 0.012 0.000 0.202 270 Q C 1.715 177.699 176.000 -0.028 0.000 0.896 270 Q CA 0.543 56.322 55.803 -0.039 0.000 0.942 270 Q CB 0.773 29.494 28.738 -0.027 0.000 1.083 270 Q HN 0.889 nan 8.270 nan 0.000 0.510 271 G N 1.254 110.030 108.800 -0.039 0.000 2.176 271 G HA2 -0.210 3.757 3.960 0.012 0.000 0.232 271 G HA3 -0.210 3.757 3.960 0.012 0.000 0.232 271 G C 0.060 174.911 174.900 -0.081 0.000 0.986 271 G CA 0.040 45.100 45.100 -0.068 0.000 0.643 271 G HN 0.335 nan 8.290 nan 0.000 0.522 272 D N 1.592 121.974 120.400 -0.031 0.000 2.801 272 D HA 0.472 5.119 4.640 0.012 0.000 0.232 272 D C 2.019 178.251 176.300 -0.114 0.000 1.128 272 D CA 1.008 54.981 54.000 -0.046 0.000 1.003 272 D CB -0.113 40.692 40.800 0.009 0.000 1.110 272 D HN 0.660 nan 8.370 nan 0.000 0.477 273 K N 0.651 120.890 120.400 -0.268 0.000 2.077 273 K HA -0.225 4.102 4.320 0.012 0.000 0.213 273 K C 1.881 178.259 176.600 -0.371 0.000 1.051 273 K CA 1.726 57.740 56.287 -0.454 0.000 0.929 273 K CB -1.397 30.601 32.500 -0.837 0.000 0.715 273 K HN 0.538 nan 8.250 nan 0.000 0.451 274 W N -0.276 121.016 121.300 -0.013 0.000 2.407 274 W HA 0.048 4.715 4.660 0.012 0.000 0.305 274 W C 2.686 179.193 176.519 -0.019 0.000 1.196 274 W CA 0.575 57.911 57.345 -0.015 0.000 1.311 274 W CB 0.118 29.564 29.460 -0.025 0.000 1.135 274 W HN 0.287 nan 8.180 nan 0.000 0.514 275 R N 1.091 121.680 120.500 0.147 0.000 2.120 275 R HA -0.157 4.190 4.340 0.012 0.000 0.234 275 R C 2.162 178.538 176.300 0.127 0.000 1.123 275 R CA 1.672 57.791 56.100 0.031 0.000 0.975 275 R CB -0.474 29.671 30.300 -0.257 0.000 0.866 275 R HN 0.141 nan 8.270 nan 0.000 0.446 276 A N 1.059 123.931 122.820 0.086 0.000 1.898 276 A HA -0.146 4.181 4.320 0.012 0.000 0.216 276 A C 2.015 179.712 177.584 0.188 0.000 1.181 276 A CA 1.125 53.243 52.037 0.136 0.000 0.620 276 A CB -0.540 18.496 19.000 0.060 0.000 0.819 276 A HN 0.386 nan 8.150 nan 0.000 0.442 277 L N 0.203 121.539 121.223 0.188 0.000 2.083 277 L HA -0.008 4.339 4.340 0.012 0.000 0.209 277 L C 2.352 179.339 176.870 0.195 0.000 1.083 277 L CA 2.202 57.177 54.840 0.225 0.000 0.752 277 L CB -1.038 41.224 42.059 0.339 0.000 0.899 277 L HN 0.300 nan 8.230 nan 0.000 0.433 278 G N -1.505 107.402 108.800 0.178 0.000 2.459 278 G HA2 -0.340 3.628 3.960 0.012 0.000 0.217 278 G HA3 -0.340 3.628 3.960 0.012 0.000 0.217 278 G C 1.433 176.366 174.900 0.057 0.000 1.183 278 G CA 1.140 46.289 45.100 0.082 0.000 0.776 278 G HN 0.460 nan 8.290 nan 0.000 0.552 279 Y N 1.322 121.642 120.300 0.034 0.000 2.145 279 Y HA -0.018 4.538 4.550 0.011 0.000 0.286 279 Y C 3.226 179.147 175.900 0.035 0.000 1.145 279 Y CA 1.172 59.297 58.100 0.042 0.000 1.148 279 Y CB -0.442 38.068 38.460 0.084 0.000 0.981 279 Y HN 0.268 nan 8.280 nan 0.000 0.507 280 A N 0.277 123.232 122.820 0.224 0.000 1.892 280 A HA -0.268 4.059 4.320 0.012 0.000 0.218 280 A C 2.169 179.765 177.584 0.020 0.000 1.188 280 A CA 2.195 54.311 52.037 0.131 0.000 0.631 280 A CB -0.572 18.547 19.000 0.198 0.000 0.822 280 A HN 0.444 nan 8.150 nan 0.000 0.447 281 K N -0.581 119.837 120.400 0.030 0.000 2.148 281 K HA 0.020 4.347 4.320 0.012 0.000 0.204 281 K C 2.195 178.772 176.600 -0.038 0.000 1.050 281 K CA 0.949 57.221 56.287 -0.024 0.000 0.942 281 K CB -0.261 32.243 32.500 0.007 0.000 0.724 281 K HN 0.455 nan 8.250 nan 0.000 0.446 282 A N 1.254 124.054 122.820 -0.034 0.000 2.014 282 A HA -0.060 4.268 4.320 0.012 0.000 0.218 282 A C 2.011 179.573 177.584 -0.037 0.000 1.163 282 A CA 0.929 52.930 52.037 -0.061 0.000 0.652 282 A CB -0.400 18.531 19.000 -0.114 0.000 0.808 282 A HN 0.143 nan 8.150 nan 0.000 0.449 283 I N -0.097 120.469 120.570 -0.005 0.000 2.286 283 I HA -0.193 3.984 4.170 0.012 0.000 0.245 283 I C 2.033 178.141 176.117 -0.015 0.000 1.104 283 I CA 0.819 62.124 61.300 0.007 0.000 1.397 283 I CB -0.364 37.658 38.000 0.036 0.000 1.072 283 I HN 0.269 nan 8.210 nan 0.000 0.417 284 N N 1.420 120.090 118.700 -0.051 0.000 2.106 284 N HA -0.117 4.631 4.740 0.012 0.000 0.188 284 N C 1.949 177.452 175.510 -0.011 0.000 1.029 284 N CA 1.651 54.667 53.050 -0.056 0.000 0.848 284 N CB -0.454 37.957 38.487 -0.127 0.000 1.007 284 N HN 0.307 nan 8.380 nan 0.000 0.423 285 A N 1.151 123.962 122.820 -0.015 0.000 1.978 285 A HA -0.069 4.259 4.320 0.012 0.000 0.220 285 A C 2.368 179.972 177.584 0.034 0.000 1.170 285 A CA 0.934 52.976 52.037 0.010 0.000 0.636 285 A CB -0.642 18.346 19.000 -0.020 0.000 0.810 285 A HN 0.215 nan 8.150 nan 0.000 0.448 286 L N -0.920 120.306 121.223 0.005 0.000 2.072 286 L HA -0.138 4.210 4.340 0.012 0.000 0.205 286 L C 3.210 180.139 176.870 0.098 0.000 1.079 286 L CA 1.575 56.420 54.840 0.009 0.000 0.752 286 L CB -0.497 41.552 42.059 -0.017 0.000 0.906 286 L HN 0.478 nan 8.230 nan 0.000 0.436 287 K N -0.422 120.023 120.400 0.075 0.000 2.148 287 K HA -0.099 4.229 4.320 0.012 0.000 0.204 287 K C 1.973 178.648 176.600 0.124 0.000 1.050 287 K CA 1.793 58.134 56.287 0.090 0.000 0.942 287 K CB -1.044 31.484 32.500 0.046 0.000 0.724 287 K HN 0.301 nan 8.250 nan 0.000 0.446 288 S N -0.207 115.561 115.700 0.114 0.000 2.561 288 S HA 0.205 4.682 4.470 0.012 0.000 0.225 288 S C 0.401 175.095 174.600 0.156 0.000 0.977 288 S CA -0.425 57.841 58.200 0.111 0.000 0.926 288 S CB -0.453 62.794 63.200 0.079 0.000 0.769 288 S HN 0.513 nan 8.310 nan 0.000 0.533 289 F N 2.026 121.991 119.950 0.025 0.000 2.490 289 F HA 0.335 4.868 4.527 0.010 0.000 0.336 289 F C 1.876 177.670 175.800 -0.010 0.000 1.178 289 F CA 0.358 58.359 58.000 0.002 0.000 1.301 289 F CB 0.281 39.278 39.000 -0.005 0.000 1.175 289 F HN 0.250 nan 8.300 nan 0.000 0.593 290 H N 3.269 121.917 119.070 -0.703 0.000 2.448 290 H HA 0.230 4.794 4.556 0.012 0.000 0.292 290 H C 0.478 175.404 175.328 -0.670 0.000 1.035 290 H CA 1.301 57.009 56.048 -0.567 0.000 1.349 290 H CB -0.374 29.055 29.762 -0.556 0.000 1.425 290 H HN 0.524 nan 8.280 nan 0.000 0.539 291 K N -0.831 119.246 120.400 -0.537 0.000 2.409 291 K HA 0.584 4.912 4.320 0.012 0.000 0.252 291 K C -3.397 173.326 176.600 0.205 0.000 1.036 291 K CA -2.061 54.080 56.287 -0.243 0.000 0.871 291 K CB 2.042 34.453 32.500 -0.150 0.000 1.374 291 K HN 0.015 nan 8.250 nan 0.000 0.459 292 P HA 0.033 nan 4.420 nan 0.000 0.271 292 P C -0.853 176.544 177.300 0.161 0.000 1.218 292 P CA -0.532 62.677 63.100 0.181 0.000 0.780 292 P CB 0.633 32.407 31.700 0.123 0.000 0.901 293 V N 2.901 122.849 119.914 0.056 0.000 2.405 293 V HA 0.083 4.211 4.120 0.012 0.000 0.264 293 V C 1.501 177.590 176.094 -0.009 0.000 1.048 293 V CA 0.649 62.915 62.300 -0.057 0.000 0.966 293 V CB 0.086 31.810 31.823 -0.165 0.000 1.015 293 V HN 0.751 nan 8.190 nan 0.000 0.477 294 T N -0.082 114.478 114.554 0.010 0.000 3.040 294 T HA 0.230 4.588 4.350 0.012 0.000 0.250 294 T C 0.560 175.270 174.700 0.017 0.000 1.058 294 T CA 0.414 62.526 62.100 0.020 0.000 0.988 294 T CB 0.220 69.109 68.868 0.035 0.000 0.993 294 T HN 0.757 nan 8.240 nan 0.000 0.519 295 S N -1.008 114.697 115.700 0.008 0.000 2.615 295 S HA 0.466 4.943 4.470 0.012 0.000 0.269 295 S C 0.085 174.710 174.600 0.041 0.000 1.161 295 S CA -0.869 57.353 58.200 0.038 0.000 0.817 295 S CB 0.842 64.070 63.200 0.046 0.000 1.131 295 S HN 0.026 nan 8.310 nan 0.000 0.467 296 Y N 1.077 121.354 120.300 -0.038 0.000 2.145 296 Y HA -0.123 4.434 4.550 0.012 0.000 0.286 296 Y C 2.762 178.634 175.900 -0.047 0.000 1.145 296 Y CA 2.520 60.593 58.100 -0.044 0.000 1.148 296 Y CB -0.252 38.187 38.460 -0.034 0.000 0.981 296 Y HN 0.903 nan 8.280 nan 0.000 0.507 297 Q N 0.101 119.960 119.800 0.099 0.000 2.124 297 Q HA -0.259 4.089 4.340 0.012 0.000 0.202 297 Q C 2.273 178.234 176.000 -0.065 0.000 0.977 297 Q CA 1.899 57.711 55.803 0.015 0.000 0.850 297 Q CB -0.252 28.526 28.738 0.067 0.000 0.901 297 Q HN 0.694 nan 8.270 nan 0.000 0.429 298 E N -0.515 119.653 120.200 -0.054 0.000 2.072 298 E HA -0.192 4.166 4.350 0.012 0.000 0.191 298 E C 1.802 178.292 176.600 -0.184 0.000 0.985 298 E CA 0.929 57.286 56.400 -0.072 0.000 0.801 298 E CB -0.141 29.538 29.700 -0.035 0.000 0.750 298 E HN 0.474 nan 8.360 nan 0.000 0.452 299 A N 0.511 123.189 122.820 -0.236 0.000 1.902 299 A HA -0.195 4.133 4.320 0.012 0.000 0.217 299 A C 2.396 179.803 177.584 -0.296 0.000 1.181 299 A CA 1.412 53.265 52.037 -0.307 0.000 0.623 299 A CB -0.887 17.932 19.000 -0.301 0.000 0.818 299 A HN 0.526 nan 8.150 nan 0.000 0.443 300 C N 0.430 119.537 119.300 -0.321 0.000 2.449 300 C HA -0.006 4.461 4.460 0.012 0.000 0.283 300 C C 3.062 177.958 174.990 -0.156 0.000 1.453 300 C CA 1.176 60.032 59.018 -0.269 0.000 1.779 300 C CB -1.440 26.121 27.740 -0.298 0.000 1.779 300 C HN 0.780 nan 8.230 nan 0.000 0.546 301 S N -0.259 115.366 115.700 -0.126 0.000 2.528 301 S HA 0.217 4.694 4.470 0.012 0.000 0.219 301 S C 0.371 174.944 174.600 -0.046 0.000 0.985 301 S CA 0.178 58.343 58.200 -0.059 0.000 0.914 301 S CB -0.413 62.778 63.200 -0.015 0.000 0.776 301 S HN 0.594 nan 8.310 nan 0.000 0.526 302 I N 3.265 123.772 120.570 -0.106 0.000 2.352 302 I HA 0.308 4.485 4.170 0.012 0.000 0.290 302 I C -2.560 173.513 176.117 -0.072 0.000 1.036 302 I CA -2.496 58.752 61.300 -0.087 0.000 1.336 302 I CB 0.801 38.663 38.000 -0.228 0.000 1.407 302 I HN -0.040 nan 8.210 nan 0.000 0.497 303 P HA 0.061 nan 4.420 nan 0.000 0.264 303 P C 0.743 178.014 177.300 -0.048 0.000 1.193 303 P CA 0.575 63.655 63.100 -0.034 0.000 0.763 303 P CB 0.639 32.333 31.700 -0.010 0.000 0.810 304 G N 2.521 111.284 108.800 -0.062 0.000 2.157 304 G HA2 -0.204 3.763 3.960 0.012 0.000 0.239 304 G HA3 -0.204 3.763 3.960 0.012 0.000 0.239 304 G C -0.006 174.835 174.900 -0.100 0.000 0.982 304 G CA -0.414 44.645 45.100 -0.069 0.000 0.650 304 G HN 0.502 nan 8.290 nan 0.000 0.527 305 I N 1.520 122.019 120.570 -0.118 0.000 2.521 305 I HA 0.500 4.678 4.170 0.012 0.000 0.277 305 I C 1.056 177.075 176.117 -0.163 0.000 1.054 305 I CA -0.396 60.811 61.300 -0.155 0.000 1.117 305 I CB 1.213 39.103 38.000 -0.183 0.000 1.217 305 I HN 0.160 nan 8.210 nan 0.000 0.469 306 G N 4.068 112.778 108.800 -0.151 0.000 2.508 306 G HA2 0.237 4.204 3.960 0.012 0.000 0.278 306 G HA3 0.237 4.204 3.960 0.012 0.000 0.278 306 G C 0.660 175.463 174.900 -0.162 0.000 1.389 306 G CA -0.312 44.707 45.100 -0.135 0.000 1.050 306 G HN 0.541 nan 8.290 nan 0.000 0.522 307 K N -0.564 119.772 120.400 -0.107 0.000 2.026 307 K HA -0.073 4.255 4.320 0.012 0.000 0.208 307 K C 2.762 179.352 176.600 -0.015 0.000 1.048 307 K CA 1.044 57.294 56.287 -0.060 0.000 0.929 307 K CB -0.124 32.417 32.500 0.069 0.000 0.713 307 K HN 0.277 nan 8.250 nan 0.000 0.439 308 R N 0.286 120.771 120.500 -0.025 0.000 2.096 308 R HA -0.155 4.192 4.340 0.012 0.000 0.240 308 R C 2.308 178.575 176.300 -0.054 0.000 1.139 308 R CA 1.589 57.679 56.100 -0.017 0.000 0.952 308 R CB -0.394 29.881 30.300 -0.042 0.000 0.854 308 R HN 0.169 nan 8.270 nan 0.000 0.436 309 M N 0.636 120.155 119.600 -0.135 0.000 2.229 309 M HA -0.004 4.484 4.480 0.012 0.000 0.264 309 M C 2.117 178.345 176.300 -0.121 0.000 1.063 309 M CA 1.420 56.617 55.300 -0.171 0.000 1.114 309 M CB -0.264 32.196 32.600 -0.232 0.000 1.387 309 M HN 0.157 nan 8.290 nan 0.000 0.420 310 A N -0.136 122.585 122.820 -0.165 0.000 1.933 310 A HA -0.094 4.233 4.320 0.012 0.000 0.218 310 A C 2.136 179.723 177.584 0.005 0.000 1.175 310 A CA 2.267 54.164 52.037 -0.234 0.000 0.628 310 A CB -1.484 17.117 19.000 -0.665 0.000 0.814 310 A HN 0.596 nan 8.150 nan 0.000 0.444 311 E N 0.405 120.693 120.200 0.146 0.000 2.153 311 E HA -0.194 4.164 4.350 0.012 0.000 0.194 311 E C 1.955 178.616 176.600 0.103 0.000 0.988 311 E CA 1.571 58.099 56.400 0.214 0.000 0.811 311 E CB -0.505 29.300 29.700 0.175 0.000 0.746 311 E HN 0.567 nan 8.360 nan 0.000 0.466 312 K N -0.141 120.297 120.400 0.063 0.000 2.031 312 K HA 0.091 4.419 4.320 0.012 0.000 0.205 312 K C 2.293 178.919 176.600 0.044 0.000 1.049 312 K CA 1.114 57.438 56.287 0.062 0.000 0.939 312 K CB -0.427 32.121 32.500 0.080 0.000 0.717 312 K HN 0.493 nan 8.250 nan 0.000 0.438 313 I N 1.383 121.964 120.570 0.019 0.000 2.208 313 I HA -0.278 3.900 4.170 0.012 0.000 0.245 313 I C 2.125 178.252 176.117 0.018 0.000 1.097 313 I CA 0.913 62.214 61.300 0.003 0.000 1.363 313 I CB -0.302 37.672 38.000 -0.043 0.000 1.051 313 I HN 0.034 nan 8.210 nan 0.000 0.413 314 I N 1.199 121.799 120.570 0.050 0.000 2.252 314 I HA -0.218 3.959 4.170 0.012 0.000 0.245 314 I C 3.089 179.217 176.117 0.018 0.000 1.102 314 I CA 1.942 63.277 61.300 0.057 0.000 1.385 314 I CB -1.752 36.322 38.000 0.123 0.000 1.064 314 I HN 0.312 nan 8.210 nan 0.000 0.414 315 E N 1.275 121.485 120.200 0.016 0.000 2.153 315 E HA -0.160 4.197 4.350 0.012 0.000 0.194 315 E C 2.136 178.704 176.600 -0.053 0.000 0.988 315 E CA 1.305 57.693 56.400 -0.021 0.000 0.811 315 E CB -0.774 28.923 29.700 -0.005 0.000 0.746 315 E HN 0.547 nan 8.360 nan 0.000 0.466 316 I N -0.427 120.130 120.570 -0.020 0.000 2.163 316 I HA -0.171 4.007 4.170 0.012 0.000 0.240 316 I C 2.391 178.488 176.117 -0.034 0.000 1.081 316 I CA 0.925 62.211 61.300 -0.022 0.000 1.353 316 I CB -0.136 37.872 38.000 0.015 0.000 1.054 316 I HN 0.211 nan 8.210 nan 0.000 0.407 317 L N 1.011 122.224 121.223 -0.016 0.000 2.201 317 L HA -0.144 4.204 4.340 0.012 0.000 0.212 317 L C 2.872 179.726 176.870 -0.026 0.000 1.105 317 L CA 2.250 57.083 54.840 -0.012 0.000 0.775 317 L CB -1.374 40.686 42.059 0.001 0.000 0.913 317 L HN 0.342 nan 8.230 nan 0.000 0.440 318 E N -1.606 118.571 120.200 -0.038 0.000 2.102 318 E HA -0.015 4.342 4.350 0.012 0.000 0.190 318 E C 2.281 178.833 176.600 -0.080 0.000 0.971 318 E CA 1.201 57.574 56.400 -0.046 0.000 0.821 318 E CB -0.561 29.116 29.700 -0.037 0.000 0.777 318 E HN 0.440 nan 8.360 nan 0.000 0.460 319 S N -1.768 113.852 115.700 -0.133 0.000 2.483 319 S HA 0.414 4.891 4.470 0.012 0.000 0.221 319 S C 1.764 176.163 174.600 -0.336 0.000 1.030 319 S CA 0.663 58.721 58.200 -0.236 0.000 0.925 319 S CB 0.948 63.961 63.200 -0.312 0.000 0.795 319 S HN 1.298 nan 8.310 nan 0.000 0.511 320 G N 1.657 110.304 108.800 -0.256 0.000 2.163 320 G HA2 -0.130 3.837 3.960 0.012 0.000 0.213 320 G HA3 -0.130 3.837 3.960 0.012 0.000 0.213 320 G C -0.059 174.789 174.900 -0.086 0.000 0.991 320 G CA 0.157 45.167 45.100 -0.149 0.000 0.653 320 G HN 0.917 nan 8.290 nan 0.000 0.518 321 H N -3.134 115.935 119.070 -0.002 0.000 2.866 321 H HA 0.583 5.144 4.556 0.009 0.000 0.259 321 H C -1.348 173.973 175.328 -0.012 0.000 1.442 321 H CA -1.270 54.775 56.048 -0.007 0.000 1.156 321 H CB -0.256 29.497 29.762 -0.015 0.000 1.785 321 H HN 0.409 nan 8.280 nan 0.000 0.456 322 L N 0.211 121.572 121.223 0.231 0.000 2.309 322 L HA 0.738 5.085 4.340 0.012 0.000 0.282 322 L C 1.961 178.900 176.870 0.116 0.000 1.036 322 L CA 0.249 55.167 54.840 0.130 0.000 0.806 322 L CB 1.012 43.119 42.059 0.079 0.000 1.220 322 L HN 0.976 nan 8.230 nan 0.000 0.429 323 R N 2.640 123.162 120.500 0.037 0.000 2.236 323 R HA 0.060 4.407 4.340 0.012 0.000 0.208 323 R C 1.856 178.000 176.300 -0.261 0.000 1.036 323 R CA 1.420 57.442 56.100 -0.129 0.000 1.001 323 R CB -1.432 28.794 30.300 -0.123 0.000 0.896 323 R HN 0.714 nan 8.270 nan 0.000 0.464 324 K N 0.736 121.078 120.400 -0.096 0.000 2.296 324 K HA 0.267 4.595 4.320 0.012 0.000 0.200 324 K C 2.131 178.684 176.600 -0.079 0.000 1.048 324 K CA 1.154 57.405 56.287 -0.060 0.000 0.966 324 K CB -0.473 32.034 32.500 0.011 0.000 0.754 324 K HN 0.486 nan 8.250 nan 0.000 0.466 325 L N 0.306 121.479 121.223 -0.084 0.000 2.179 325 L HA 0.007 4.355 4.340 0.012 0.000 0.208 325 L C 2.772 179.595 176.870 -0.079 0.000 1.096 325 L CA 1.368 56.158 54.840 -0.084 0.000 0.779 325 L CB -0.246 41.775 42.059 -0.062 0.000 0.922 325 L HN 0.577 nan 8.230 nan 0.000 0.443 326 D N -2.387 117.944 120.400 -0.115 0.000 2.340 326 D HA -0.072 4.576 4.640 0.012 0.000 0.220 326 D C 1.164 177.602 176.300 0.230 0.000 1.039 326 D CA 0.265 54.242 54.000 -0.039 0.000 0.866 326 D CB -0.227 40.499 40.800 -0.122 0.000 0.913 326 D HN 0.370 nan 8.370 nan 0.000 0.523 327 H N -1.243 117.797 119.070 -0.050 0.000 2.916 327 H HA 0.363 4.927 4.556 0.013 0.000 0.262 327 H C 0.301 175.591 175.328 -0.064 0.000 1.178 327 H CA -1.012 55.010 56.048 -0.044 0.000 1.090 327 H CB -0.118 29.629 29.762 -0.025 0.000 1.657 327 H HN 0.368 nan 8.280 nan 0.000 0.601 328 I N 0.847 121.431 120.570 0.023 0.000 2.754 328 I HA -0.039 4.139 4.170 0.012 0.000 0.285 328 I C 1.110 177.191 176.117 -0.059 0.000 1.166 328 I CA -0.057 61.206 61.300 -0.062 0.000 1.417 328 I CB 0.670 38.600 38.000 -0.117 0.000 1.382 328 I HN 0.097 nan 8.210 nan 0.000 0.588 329 S N 3.913 119.562 115.700 -0.086 0.000 2.558 329 S HA 0.002 4.480 4.470 0.012 0.000 0.287 329 S C 1.290 175.837 174.600 -0.088 0.000 1.321 329 S CA 0.443 58.590 58.200 -0.089 0.000 1.048 329 S CB 1.022 64.150 63.200 -0.120 0.000 0.844 329 S HN 0.720 nan 8.310 nan 0.000 0.512 330 E N 2.256 122.418 120.200 -0.063 0.000 2.347 330 E HA -0.055 4.303 4.350 0.012 0.000 0.196 330 E C 2.193 178.766 176.600 -0.045 0.000 1.008 330 E CA 1.345 57.725 56.400 -0.033 0.000 0.852 330 E CB -0.996 28.710 29.700 0.010 0.000 0.783 330 E HN 0.909 nan 8.360 nan 0.000 0.505 331 S N 0.128 115.731 115.700 -0.162 0.000 2.402 331 S HA -0.127 4.351 4.470 0.012 0.000 0.229 331 S C 2.216 176.653 174.600 -0.272 0.000 1.021 331 S CA 1.072 59.031 58.200 -0.402 0.000 0.974 331 S CB -0.423 62.174 63.200 -1.004 0.000 0.800 331 S HN 0.384 nan 8.310 nan 0.000 0.484 332 V N 3.533 123.327 119.914 -0.200 0.000 2.250 332 V HA -0.180 3.947 4.120 0.012 0.000 0.253 332 V C -0.167 175.865 176.094 -0.104 0.000 1.065 332 V CA 2.448 64.659 62.300 -0.148 0.000 1.039 332 V CB -1.988 29.756 31.823 -0.132 0.000 0.647 332 V HN 0.400 nan 8.190 nan 0.000 0.446 333 P HA -0.104 nan 4.420 nan 0.000 0.215 333 P C 1.869 179.122 177.300 -0.078 0.000 1.153 333 P CA 1.337 64.406 63.100 -0.052 0.000 0.853 333 P CB -0.075 31.607 31.700 -0.031 0.000 0.788 334 V N -0.829 119.023 119.914 -0.102 0.000 2.453 334 V HA -0.171 3.956 4.120 0.012 0.000 0.247 334 V C 2.404 178.257 176.094 -0.402 0.000 1.048 334 V CA 1.375 63.514 62.300 -0.270 0.000 1.049 334 V CB -1.164 30.613 31.823 -0.076 0.000 0.672 334 V HN 0.075 nan 8.190 nan 0.000 0.457 335 L N 0.083 121.197 121.223 -0.183 0.000 2.046 335 L HA -0.217 4.130 4.340 0.012 0.000 0.208 335 L C 2.616 179.493 176.870 0.011 0.000 1.077 335 L CA 2.125 56.925 54.840 -0.067 0.000 0.747 335 L CB -0.507 41.500 42.059 -0.087 0.000 0.896 335 L HN 0.468 nan 8.230 nan 0.000 0.432 336 E N 0.542 120.733 120.200 -0.015 0.000 2.047 336 E HA -0.273 4.085 4.350 0.012 0.000 0.191 336 E C 2.260 178.934 176.600 0.124 0.000 0.987 336 E CA 1.094 57.520 56.400 0.044 0.000 0.799 336 E CB -0.057 29.655 29.700 0.020 0.000 0.752 336 E HN 0.273 nan 8.360 nan 0.000 0.449 337 L N 0.600 121.874 121.223 0.085 0.000 2.013 337 L HA -0.194 4.154 4.340 0.012 0.000 0.212 337 L C 2.131 179.252 176.870 0.418 0.000 1.073 337 L CA 1.884 56.843 54.840 0.198 0.000 0.753 337 L CB -0.705 41.374 42.059 0.033 0.000 0.890 337 L HN 0.275 nan 8.230 nan 0.000 0.432 338 F N -0.573 119.524 119.950 0.245 0.000 2.171 338 F HA -0.204 4.332 4.527 0.015 0.000 0.300 338 F C 2.517 178.500 175.800 0.306 0.000 1.090 338 F CA 0.680 58.884 58.000 0.339 0.000 1.293 338 F CB -0.500 38.757 39.000 0.428 0.000 1.013 338 F HN 0.356 nan 8.300 nan 0.000 0.486 339 S N -0.689 115.240 115.700 0.382 0.000 2.603 339 S HA -0.045 4.432 4.470 0.012 0.000 0.220 339 S C 1.165 175.889 174.600 0.206 0.000 0.967 339 S CA 0.237 58.567 58.200 0.216 0.000 0.920 339 S CB -0.433 62.829 63.200 0.103 0.000 0.773 339 S HN 0.277 nan 8.310 nan 0.000 0.529 340 N N 1.355 120.238 118.700 0.305 0.000 2.467 340 N HA 0.230 4.977 4.740 0.012 0.000 0.184 340 N C -0.026 175.683 175.510 0.332 0.000 1.106 340 N CA 0.267 53.473 53.050 0.260 0.000 0.892 340 N CB -0.087 38.559 38.487 0.264 0.000 0.969 340 N HN 0.525 nan 8.380 nan 0.000 0.454 341 I N 0.891 121.730 120.570 0.448 0.000 2.379 341 I HA 0.021 4.199 4.170 0.012 0.000 0.290 341 I C 0.227 176.578 176.117 0.389 0.000 1.063 341 I CA -0.651 60.940 61.300 0.485 0.000 1.351 341 I CB 0.335 38.625 38.000 0.485 0.000 1.410 341 I HN 0.064 nan 8.210 nan 0.000 0.505 342 W N 7.395 128.845 121.300 0.251 0.000 2.443 342 W HA 0.236 4.903 4.660 0.011 0.000 0.335 342 W C 1.275 177.883 176.519 0.148 0.000 1.382 342 W CA 1.518 58.966 57.345 0.171 0.000 1.305 342 W CB 0.417 29.985 29.460 0.180 0.000 1.283 342 W HN 0.799 nan 8.180 nan 0.000 0.567 343 G N 3.088 111.853 108.800 -0.058 0.000 2.195 343 G HA2 -0.106 3.862 3.960 0.012 0.000 0.224 343 G HA3 -0.106 3.862 3.960 0.012 0.000 0.224 343 G C -0.212 174.684 174.900 -0.006 0.000 0.990 343 G CA -0.240 44.873 45.100 0.021 0.000 0.639 343 G HN 1.281 nan 8.290 nan 0.000 0.514 344 A N 0.608 123.436 122.820 0.012 0.000 2.277 344 A HA 0.849 5.176 4.320 0.012 0.000 0.318 344 A C 0.784 178.313 177.584 -0.092 0.000 1.339 344 A CA 0.873 52.878 52.037 -0.053 0.000 0.875 344 A CB 0.774 19.815 19.000 0.068 0.000 1.158 344 A HN 1.560 nan 8.150 nan 0.000 0.514 345 G N 0.111 108.821 108.800 -0.150 0.000 2.543 345 G HA2 0.370 4.338 3.960 0.012 0.000 0.267 345 G HA3 0.370 4.338 3.960 0.012 0.000 0.267 345 G C 1.044 175.876 174.900 -0.113 0.000 1.406 345 G CA 0.649 45.671 45.100 -0.130 0.000 1.048 345 G HN 0.594 nan 8.290 nan 0.000 0.548 346 T N -0.885 113.610 114.554 -0.099 0.000 2.833 346 T HA -0.074 4.284 4.350 0.012 0.000 0.269 346 T C 2.635 177.280 174.700 -0.092 0.000 1.054 346 T CA 2.781 64.835 62.100 -0.078 0.000 1.135 346 T CB -0.542 68.279 68.868 -0.079 0.000 0.869 346 T HN 0.638 nan 8.240 nan 0.000 0.466 347 K N 0.194 120.520 120.400 -0.123 0.000 2.167 347 K HA 0.037 4.364 4.320 0.012 0.000 0.203 347 K C 2.348 178.839 176.600 -0.181 0.000 1.052 347 K CA 1.714 57.928 56.287 -0.121 0.000 0.956 347 K CB -1.389 31.046 32.500 -0.109 0.000 0.735 347 K HN 0.507 nan 8.250 nan 0.000 0.451 348 T N 0.422 114.801 114.554 -0.293 0.000 2.867 348 T HA 0.090 4.447 4.350 0.012 0.000 0.268 348 T C 2.349 176.658 174.700 -0.652 0.000 1.057 348 T CA 1.058 62.800 62.100 -0.598 0.000 1.136 348 T CB -0.266 68.137 68.868 -0.776 0.000 0.874 348 T HN 0.605 nan 8.240 nan 0.000 0.466 349 A N 1.485 124.161 122.820 -0.240 0.000 1.873 349 A HA -0.129 4.198 4.320 0.012 0.000 0.215 349 A C 2.257 179.989 177.584 0.247 0.000 1.186 349 A CA 1.342 53.471 52.037 0.154 0.000 0.616 349 A CB -0.605 18.511 19.000 0.193 0.000 0.823 349 A HN 0.494 nan 8.150 nan 0.000 0.442 350 Q N -1.244 118.600 119.800 0.074 0.000 2.170 350 Q HA -0.142 4.206 4.340 0.012 0.000 0.203 350 Q C 2.142 178.213 176.000 0.118 0.000 0.976 350 Q CA 1.589 57.445 55.803 0.088 0.000 0.858 350 Q CB -0.262 28.478 28.738 0.003 0.000 0.907 350 Q HN 0.798 nan 8.270 nan 0.000 0.433 351 M N -0.506 119.100 119.600 0.009 0.000 2.077 351 M HA -0.178 4.309 4.480 0.012 0.000 0.261 351 M C 1.165 177.574 176.300 0.181 0.000 1.070 351 M CA 1.525 56.832 55.300 0.012 0.000 1.125 351 M CB -0.021 32.499 32.600 -0.134 0.000 1.339 351 M HN 0.282 nan 8.290 nan 0.000 0.409 352 W N -0.332 121.070 121.300 0.171 0.000 2.363 352 W HA -0.188 4.478 4.660 0.010 0.000 0.296 352 W C 2.279 178.949 176.519 0.251 0.000 1.212 352 W CA 0.840 58.318 57.345 0.223 0.000 1.260 352 W CB -1.576 27.921 29.460 0.061 0.000 1.131 352 W HN 0.383 nan 8.180 nan 0.000 0.530 353 Y N 1.639 122.256 120.300 0.528 0.000 2.200 353 Y HA -0.267 4.290 4.550 0.012 0.000 0.290 353 Y C 2.882 178.853 175.900 0.118 0.000 1.137 353 Y CA 3.494 61.813 58.100 0.366 0.000 1.163 353 Y CB -0.885 37.722 38.460 0.246 0.000 0.988 353 Y HN 0.084 nan 8.280 nan 0.000 0.518 354 Q N 0.312 120.284 119.800 0.288 0.000 2.291 354 Q HA -0.175 4.173 4.340 0.012 0.000 0.206 354 Q C 1.757 177.725 176.000 -0.054 0.000 0.976 354 Q CA 1.824 57.704 55.803 0.127 0.000 0.875 354 Q CB -0.822 27.973 28.738 0.096 0.000 0.927 354 Q HN 0.767 nan 8.270 nan 0.000 0.450 355 Q N -1.398 118.285 119.800 -0.195 0.000 2.365 355 Q HA 0.325 4.673 4.340 0.012 0.000 0.203 355 Q C 1.136 176.712 176.000 -0.707 0.000 0.929 355 Q CA 0.186 55.676 55.803 -0.522 0.000 0.948 355 Q CB 0.336 28.555 28.738 -0.866 0.000 1.043 355 Q HN 0.831 nan 8.270 nan 0.000 0.505 356 G N 0.687 109.244 108.800 -0.405 0.000 2.179 356 G HA2 -0.292 3.675 3.960 0.012 0.000 0.260 356 G HA3 -0.292 3.675 3.960 0.012 0.000 0.260 356 G C 0.037 174.849 174.900 -0.147 0.000 0.977 356 G CA -0.299 44.631 45.100 -0.283 0.000 0.641 356 G HN 0.400 nan 8.290 nan 0.000 0.533 357 F N 0.308 120.251 119.950 -0.013 0.000 2.529 357 F HA 0.506 5.039 4.527 0.011 0.000 0.365 357 F C 1.759 177.649 175.800 0.150 0.000 1.102 357 F CA -0.637 57.388 58.000 0.042 0.000 1.271 357 F CB 0.650 39.641 39.000 -0.015 0.000 1.120 357 F HN -0.112 nan 8.300 nan 0.000 0.579 358 R N 0.493 121.191 120.500 0.329 0.000 2.573 358 R HA 0.102 4.450 4.340 0.012 0.000 0.224 358 R C 0.087 176.488 176.300 0.168 0.000 0.904 358 R CA 0.327 56.515 56.100 0.147 0.000 0.995 358 R CB 0.561 30.853 30.300 -0.014 0.000 1.430 358 R HN 0.651 nan 8.270 nan 0.000 0.631 359 S N -0.874 114.944 115.700 0.197 0.000 2.715 359 S HA 0.421 4.899 4.470 0.012 0.000 0.307 359 S C 1.165 175.834 174.600 0.114 0.000 1.119 359 S CA -0.764 57.508 58.200 0.119 0.000 0.937 359 S CB 1.564 64.776 63.200 0.019 0.000 1.150 359 S HN -0.006 nan 8.310 nan 0.000 0.521 360 L N 0.544 121.763 121.223 -0.007 0.000 2.141 360 L HA 0.033 4.380 4.340 0.012 0.000 0.209 360 L C 3.301 180.042 176.870 -0.215 0.000 1.094 360 L CA 1.863 56.610 54.840 -0.155 0.000 0.763 360 L CB -1.152 40.729 42.059 -0.296 0.000 0.908 360 L HN 1.011 nan 8.230 nan 0.000 0.437 361 E N 0.146 120.253 120.200 -0.156 0.000 2.204 361 E HA -0.240 4.118 4.350 0.012 0.000 0.195 361 E C 1.657 178.128 176.600 -0.216 0.000 0.990 361 E CA 1.665 57.966 56.400 -0.165 0.000 0.821 361 E CB -0.513 29.123 29.700 -0.108 0.000 0.750 361 E HN 0.506 nan 8.360 nan 0.000 0.477 362 D N 0.173 120.444 120.400 -0.215 0.000 2.103 362 D HA -0.063 4.584 4.640 0.012 0.000 0.199 362 D C 1.973 177.866 176.300 -0.678 0.000 0.978 362 D CA 0.834 54.650 54.000 -0.306 0.000 0.829 362 D CB -0.118 40.615 40.800 -0.111 0.000 0.981 362 D HN 0.370 nan 8.370 nan 0.000 0.464 363 I N 1.167 121.289 120.570 -0.746 0.000 2.179 363 I HA -0.236 3.941 4.170 0.012 0.000 0.242 363 I C 2.802 178.439 176.117 -0.801 0.000 1.088 363 I CA 1.213 61.850 61.300 -1.105 0.000 1.357 363 I CB -1.449 35.876 38.000 -1.125 0.000 1.051 363 I HN 0.019 nan 8.210 nan 0.000 0.409 364 R N 0.463 120.644 120.500 -0.531 0.000 2.193 364 R HA -0.075 4.272 4.340 0.012 0.000 0.229 364 R C 2.270 178.371 176.300 -0.331 0.000 1.110 364 R CA 1.723 57.599 56.100 -0.372 0.000 0.988 364 R CB -1.393 28.743 30.300 -0.273 0.000 0.871 364 R HN 0.464 nan 8.270 nan 0.000 0.458 365 S N -1.088 114.389 115.700 -0.372 0.000 2.324 365 S HA 0.122 4.599 4.470 0.012 0.000 0.210 365 S C 2.290 176.710 174.600 -0.299 0.000 1.027 365 S CA 1.118 59.145 58.200 -0.288 0.000 0.945 365 S CB 0.228 63.288 63.200 -0.233 0.000 0.908 365 S HN 0.793 nan 8.310 nan 0.000 0.496 366 Q N -0.276 119.269 119.800 -0.424 0.000 2.155 366 Q HA 0.756 5.103 4.340 0.012 0.000 0.220 366 Q C 0.100 175.843 176.000 -0.428 0.000 0.819 366 Q CA 0.222 55.839 55.803 -0.310 0.000 1.032 366 Q CB 0.206 28.887 28.738 -0.095 0.000 1.151 366 Q HN 0.577 nan 8.270 nan 0.000 0.487 367 A N 0.411 122.769 122.820 -0.770 0.000 2.301 367 A HA 0.687 5.015 4.320 0.012 0.000 0.312 367 A C 0.337 177.719 177.584 -0.337 0.000 1.182 367 A CA -0.117 51.473 52.037 -0.745 0.000 0.826 367 A CB 1.100 19.186 19.000 -1.524 0.000 1.134 367 A HN 0.451 nan 8.150 nan 0.000 0.501 368 S N 1.618 117.305 115.700 -0.023 0.000 2.531 368 S HA 0.490 4.968 4.470 0.012 0.000 0.279 368 S C -0.402 174.282 174.600 0.140 0.000 1.305 368 S CA -0.105 58.139 58.200 0.074 0.000 1.058 368 S CB -0.513 62.785 63.200 0.163 0.000 0.899 368 S HN 0.498 nan 8.310 nan 0.000 0.493 369 L N 4.276 125.545 121.223 0.077 0.000 2.386 369 L HA 0.465 4.813 4.340 0.012 0.000 0.271 369 L C 0.606 177.548 176.870 0.121 0.000 0.993 369 L CA -0.970 53.947 54.840 0.128 0.000 0.819 369 L CB 2.298 44.365 42.059 0.015 0.000 1.294 369 L HN 0.726 nan 8.230 nan 0.000 0.414 370 T N -2.385 112.265 114.554 0.160 0.000 2.828 370 T HA 0.131 4.489 4.350 0.012 0.000 0.290 370 T C 1.152 175.920 174.700 0.113 0.000 1.019 370 T CA -0.297 61.878 62.100 0.124 0.000 1.031 370 T CB 1.257 70.204 68.868 0.132 0.000 1.001 370 T HN 0.618 nan 8.240 nan 0.000 0.531 371 T N 1.466 116.075 114.554 0.092 0.000 2.624 371 T HA -0.209 4.149 4.350 0.012 0.000 0.268 371 T C 2.111 176.871 174.700 0.101 0.000 1.041 371 T CA 2.151 64.297 62.100 0.077 0.000 1.159 371 T CB -0.460 68.447 68.868 0.065 0.000 0.863 371 T HN 0.722 nan 8.240 nan 0.000 0.434 372 Q N 0.650 120.541 119.800 0.151 0.000 2.061 372 Q HA -0.168 4.180 4.340 0.012 0.000 0.204 372 Q C 2.632 178.798 176.000 0.275 0.000 0.984 372 Q CA 1.434 57.368 55.803 0.219 0.000 0.846 372 Q CB -0.253 28.723 28.738 0.398 0.000 0.902 372 Q HN 0.638 nan 8.270 nan 0.000 0.421 373 Q N 0.309 120.270 119.800 0.269 0.000 2.050 373 Q HA -0.161 4.186 4.340 0.012 0.000 0.202 373 Q C 2.229 178.338 176.000 0.182 0.000 0.980 373 Q CA 1.309 57.281 55.803 0.281 0.000 0.840 373 Q CB -0.308 28.611 28.738 0.303 0.000 0.898 373 Q HN 0.403 nan 8.270 nan 0.000 0.424 374 A N 1.032 123.914 122.820 0.102 0.000 1.948 374 A HA -0.207 4.121 4.320 0.012 0.000 0.220 374 A C 2.048 179.622 177.584 -0.016 0.000 1.177 374 A CA 1.361 53.407 52.037 0.014 0.000 0.636 374 A CB -0.701 18.295 19.000 -0.007 0.000 0.815 374 A HN 0.330 nan 8.150 nan 0.000 0.449 375 I N -0.631 119.955 120.570 0.026 0.000 2.252 375 I HA -0.161 4.017 4.170 0.012 0.000 0.245 375 I C 2.700 178.847 176.117 0.050 0.000 1.102 375 I CA 1.022 62.318 61.300 -0.008 0.000 1.385 375 I CB -0.647 37.387 38.000 0.056 0.000 1.064 375 I HN 0.398 nan 8.210 nan 0.000 0.414 376 G N 1.059 109.990 108.800 0.218 0.000 2.422 376 G HA2 -0.250 3.718 3.960 0.012 0.000 0.218 376 G HA3 -0.250 3.718 3.960 0.012 0.000 0.218 376 G C 1.636 176.673 174.900 0.229 0.000 1.146 376 G CA 0.468 45.792 45.100 0.373 0.000 0.769 376 G HN 0.229 nan 8.290 nan 0.000 0.547 377 L N 0.630 121.930 121.223 0.128 0.000 2.093 377 L HA 0.168 4.516 4.340 0.012 0.000 0.208 377 L C 2.584 179.410 176.870 -0.072 0.000 1.085 377 L CA 2.014 56.884 54.840 0.051 0.000 0.755 377 L CB -0.465 41.564 42.059 -0.049 0.000 0.904 377 L HN 0.229 nan 8.230 nan 0.000 0.435 378 K N -1.594 118.677 120.400 -0.215 0.000 2.147 378 K HA -0.155 4.173 4.320 0.012 0.000 0.205 378 K C 0.731 176.992 176.600 -0.565 0.000 1.049 378 K CA 1.242 57.276 56.287 -0.421 0.000 0.936 378 K CB -0.022 32.121 32.500 -0.595 0.000 0.722 378 K HN 0.489 nan 8.250 nan 0.000 0.446 379 H N -1.217 117.634 119.070 -0.366 0.000 2.469 379 H HA 0.001 4.564 4.556 0.012 0.000 0.286 379 H C 0.488 175.512 175.328 -0.506 0.000 1.106 379 H CA -0.290 55.349 56.048 -0.682 0.000 1.055 379 H CB -0.050 28.789 29.762 -1.538 0.000 1.618 379 H HN 0.237 nan 8.280 nan 0.000 0.559 380 Y N 2.232 122.430 120.300 -0.170 0.000 2.040 380 Y HA -0.358 4.199 4.550 0.012 0.000 0.275 380 Y C 2.312 178.226 175.900 0.023 0.000 1.171 380 Y CA 2.217 60.314 58.100 -0.005 0.000 1.123 380 Y CB -0.068 38.402 38.460 0.016 0.000 0.963 380 Y HN 0.079 nan 8.280 nan 0.000 0.493 381 S N 0.192 115.959 115.700 0.111 0.000 2.359 381 S HA -0.217 4.261 4.470 0.012 0.000 0.224 381 S C 1.628 176.229 174.600 0.002 0.000 1.035 381 S CA 1.433 59.667 58.200 0.056 0.000 1.018 381 S CB -0.485 62.771 63.200 0.093 0.000 0.876 381 S HN 0.565 nan 8.310 nan 0.000 0.448 382 D N 0.817 121.202 120.400 -0.024 0.000 2.097 382 D HA -0.056 4.592 4.640 0.012 0.000 0.195 382 D C 1.267 177.674 176.300 0.179 0.000 0.989 382 D CA 0.951 54.968 54.000 0.030 0.000 0.827 382 D CB -0.290 40.490 40.800 -0.033 0.000 0.966 382 D HN 0.326 nan 8.370 nan 0.000 0.456 383 F N 0.486 120.443 119.950 0.013 0.000 2.771 383 F HA 0.096 4.629 4.527 0.010 0.000 0.299 383 F C 2.044 177.814 175.800 -0.049 0.000 1.177 383 F CA 0.066 58.065 58.000 -0.002 0.000 1.450 383 F CB -0.653 38.375 39.000 0.046 0.000 1.114 383 F HN -0.035 nan 8.300 nan 0.000 0.587 384 L N -0.990 120.274 121.223 0.067 0.000 2.616 384 L HA 0.137 4.485 4.340 0.012 0.000 0.229 384 L C 0.349 177.236 176.870 0.027 0.000 1.110 384 L CA 0.240 55.069 54.840 -0.018 0.000 0.884 384 L CB 0.111 42.081 42.059 -0.149 0.000 1.115 384 L HN -0.200 nan 8.230 nan 0.000 0.481 385 E N 1.718 121.954 120.200 0.060 0.000 2.156 385 E HA 0.278 4.636 4.350 0.012 0.000 0.279 385 E C -0.360 176.280 176.600 0.066 0.000 0.965 385 E CA -0.473 55.962 56.400 0.057 0.000 0.789 385 E CB 1.298 31.033 29.700 0.058 0.000 1.098 385 E HN 0.014 nan 8.360 nan 0.000 0.397 386 R N 2.707 123.240 120.500 0.054 0.000 2.489 386 R HA 0.185 4.533 4.340 0.012 0.000 0.287 386 R C 0.801 177.137 176.300 0.059 0.000 1.053 386 R CA -0.080 56.053 56.100 0.055 0.000 1.036 386 R CB 0.138 30.466 30.300 0.048 0.000 0.966 386 R HN 0.574 nan 8.270 nan 0.000 0.432 387 M N 1.984 121.623 119.600 0.065 0.000 2.288 387 M HA 0.431 4.918 4.480 0.012 0.000 0.334 387 M C -2.338 174.006 176.300 0.072 0.000 1.150 387 M CA -1.943 53.397 55.300 0.066 0.000 1.118 387 M CB 0.860 33.499 32.600 0.066 0.000 1.501 387 M HN 0.089 nan 8.290 nan 0.000 0.462 388 P HA 0.093 nan 4.420 nan 0.000 0.269 388 P C 0.001 177.361 177.300 0.100 0.000 1.209 388 P CA -0.148 62.993 63.100 0.069 0.000 0.776 388 P CB 0.457 32.191 31.700 0.056 0.000 0.876 389 R N 2.488 123.051 120.500 0.106 0.000 2.127 389 R HA -0.221 4.127 4.340 0.012 0.000 0.238 389 R C 2.110 178.539 176.300 0.216 0.000 1.134 389 R CA 2.226 58.429 56.100 0.173 0.000 0.975 389 R CB -0.544 29.799 30.300 0.072 0.000 0.865 389 R HN 0.603 nan 8.270 nan 0.000 0.447 390 E N 0.994 121.271 120.200 0.128 0.000 2.106 390 E HA -0.212 4.146 4.350 0.012 0.000 0.192 390 E C 1.659 178.316 176.600 0.096 0.000 0.984 390 E CA 1.318 57.783 56.400 0.109 0.000 0.806 390 E CB -0.561 29.180 29.700 0.068 0.000 0.750 390 E HN 0.667 nan 8.360 nan 0.000 0.458 391 E N -0.474 119.776 120.200 0.083 0.000 2.077 391 E HA -0.075 4.282 4.350 0.012 0.000 0.193 391 E C 2.430 179.062 176.600 0.054 0.000 0.989 391 E CA 0.881 57.319 56.400 0.064 0.000 0.800 391 E CB -0.210 29.525 29.700 0.059 0.000 0.746 391 E HN 0.509 nan 8.360 nan 0.000 0.452 392 A N 0.405 123.263 122.820 0.063 0.000 1.883 392 A HA -0.218 4.110 4.320 0.012 0.000 0.217 392 A C 2.372 179.879 177.584 -0.129 0.000 1.186 392 A CA 2.213 54.229 52.037 -0.035 0.000 0.624 392 A CB -1.100 17.887 19.000 -0.022 0.000 0.822 392 A HN 0.316 nan 8.150 nan 0.000 0.444 393 T N 0.277 114.821 114.554 -0.018 0.000 2.665 393 T HA -0.200 4.157 4.350 0.012 0.000 0.268 393 T C 1.718 176.404 174.700 -0.023 0.000 1.035 393 T CA 1.806 63.903 62.100 -0.005 0.000 1.151 393 T CB -0.393 68.554 68.868 0.132 0.000 0.862 393 T HN 0.693 nan 8.240 nan 0.000 0.438 394 E N 0.568 120.769 120.200 0.001 0.000 2.085 394 E HA -0.085 4.273 4.350 0.012 0.000 0.194 394 E C 2.264 178.842 176.600 -0.036 0.000 0.994 394 E CA 1.018 57.410 56.400 -0.013 0.000 0.801 394 E CB -0.328 29.378 29.700 0.009 0.000 0.743 394 E HN 0.489 nan 8.360 nan 0.000 0.453 395 I N 1.299 121.874 120.570 0.008 0.000 2.142 395 I HA -0.249 3.929 4.170 0.012 0.000 0.240 395 I C 2.795 178.909 176.117 -0.006 0.000 1.078 395 I CA 1.049 62.397 61.300 0.080 0.000 1.343 395 I CB -0.416 37.670 38.000 0.143 0.000 1.046 395 I HN 0.124 nan 8.210 nan 0.000 0.405 396 E N 1.039 121.198 120.200 -0.068 0.000 2.097 396 E HA -0.270 4.088 4.350 0.012 0.000 0.196 396 E C 2.092 178.655 176.600 -0.062 0.000 1.000 396 E CA 1.662 58.011 56.400 -0.085 0.000 0.804 396 E CB -0.096 29.495 29.700 -0.181 0.000 0.740 396 E HN 0.436 nan 8.360 nan 0.000 0.454 397 Q N -0.034 119.726 119.800 -0.068 0.000 2.050 397 Q HA -0.092 4.256 4.340 0.012 0.000 0.202 397 Q C 2.346 178.281 176.000 -0.109 0.000 0.980 397 Q CA 1.896 57.660 55.803 -0.064 0.000 0.840 397 Q CB -0.979 27.727 28.738 -0.053 0.000 0.898 397 Q HN 0.334 nan 8.270 nan 0.000 0.424 398 T N 1.283 115.723 114.554 -0.190 0.000 2.653 398 T HA -0.147 4.211 4.350 0.012 0.000 0.268 398 T C 2.073 176.617 174.700 -0.260 0.000 1.035 398 T CA 1.833 63.732 62.100 -0.335 0.000 1.154 398 T CB -0.390 68.033 68.868 -0.742 0.000 0.862 398 T HN 0.072 nan 8.240 nan 0.000 0.441 399 V N 1.356 121.167 119.914 -0.172 0.000 2.358 399 V HA -0.194 3.933 4.120 0.012 0.000 0.246 399 V C 2.607 178.688 176.094 -0.021 0.000 1.047 399 V CA 1.902 64.166 62.300 -0.059 0.000 1.035 399 V CB -0.743 31.092 31.823 0.019 0.000 0.658 399 V HN 0.498 nan 8.190 nan 0.000 0.452 400 Q N 0.266 120.053 119.800 -0.021 0.000 2.046 400 Q HA -0.234 4.113 4.340 0.012 0.000 0.200 400 Q C 2.317 178.320 176.000 0.005 0.000 0.975 400 Q CA 1.750 57.557 55.803 0.007 0.000 0.836 400 Q CB -0.039 28.703 28.738 0.006 0.000 0.896 400 Q HN 0.621 nan 8.270 nan 0.000 0.428 401 K N 0.148 120.531 120.400 -0.028 0.000 2.009 401 K HA -0.135 4.193 4.320 0.012 0.000 0.210 401 K C 2.148 178.738 176.600 -0.016 0.000 1.049 401 K CA 1.280 57.547 56.287 -0.034 0.000 0.929 401 K CB -0.292 32.169 32.500 -0.066 0.000 0.714 401 K HN 0.256 nan 8.250 nan 0.000 0.440 402 A N 1.361 124.171 122.820 -0.017 0.000 1.978 402 A HA -0.152 4.175 4.320 0.012 0.000 0.220 402 A C 2.294 180.003 177.584 0.208 0.000 1.170 402 A CA 2.014 54.078 52.037 0.045 0.000 0.636 402 A CB -0.582 18.431 19.000 0.022 0.000 0.810 402 A HN 0.379 nan 8.150 nan 0.000 0.448 403 A N -1.058 121.866 122.820 0.173 0.000 1.911 403 A HA -0.030 4.297 4.320 0.012 0.000 0.212 403 A C 1.964 179.704 177.584 0.260 0.000 1.189 403 A CA 1.033 53.225 52.037 0.258 0.000 0.639 403 A CB -0.392 18.680 19.000 0.120 0.000 0.839 403 A HN 0.578 nan 8.150 nan 0.000 0.449 404 Q N -0.198 119.678 119.800 0.126 0.000 2.500 404 Q HA 0.002 4.349 4.340 0.012 0.000 0.213 404 Q C 2.049 178.077 176.000 0.047 0.000 0.974 404 Q CA 0.662 56.515 55.803 0.084 0.000 0.918 404 Q CB -0.295 28.465 28.738 0.037 0.000 0.980 404 Q HN 0.692 nan 8.270 nan 0.000 0.505 405 A N 0.195 123.019 122.820 0.006 0.000 1.929 405 A HA -0.106 4.222 4.320 0.012 0.000 0.216 405 A C 1.483 178.924 177.584 -0.237 0.000 1.176 405 A CA 0.902 52.828 52.037 -0.185 0.000 0.628 405 A CB -0.386 18.388 19.000 -0.376 0.000 0.816 405 A HN 0.309 nan 8.150 nan 0.000 0.444 406 F N -0.670 119.275 119.950 -0.007 0.000 2.512 406 F HA 0.191 4.726 4.527 0.012 0.000 0.296 406 F C 0.863 176.666 175.800 0.005 0.000 1.110 406 F CA 0.749 58.746 58.000 -0.005 0.000 1.446 406 F CB 0.202 39.199 39.000 -0.006 0.000 1.092 406 F HN 0.192 nan 8.300 nan 0.000 0.554 407 N N -0.690 118.129 118.700 0.198 0.000 2.905 407 N HA -0.018 4.730 4.740 0.012 0.000 0.255 407 N C 0.400 175.987 175.510 0.129 0.000 1.199 407 N CA 0.460 53.596 53.050 0.145 0.000 0.911 407 N CB 1.159 39.741 38.487 0.158 0.000 1.550 407 N HN -0.029 nan 8.380 nan 0.000 0.599 408 S N 0.902 116.652 115.700 0.084 0.000 2.419 408 S HA -0.052 4.426 4.470 0.012 0.000 0.233 408 S C 1.869 176.496 174.600 0.045 0.000 1.016 408 S CA 1.271 59.503 58.200 0.052 0.000 0.974 408 S CB -0.270 62.946 63.200 0.027 0.000 0.786 408 S HN 0.572 nan 8.310 nan 0.000 0.492 409 G N 1.468 110.320 108.800 0.088 0.000 2.535 409 G HA2 0.121 4.089 3.960 0.012 0.000 0.218 409 G HA3 0.121 4.089 3.960 0.012 0.000 0.218 409 G C 0.503 175.292 174.900 -0.186 0.000 1.122 409 G CA -0.010 45.076 45.100 -0.023 0.000 0.769 409 G HN 0.491 nan 8.290 nan 0.000 0.549 410 L N 0.528 121.773 121.223 0.037 0.000 2.485 410 L HA 0.266 4.613 4.340 0.012 0.000 0.275 410 L C 0.141 176.981 176.870 -0.050 0.000 1.207 410 L CA -0.197 54.654 54.840 0.019 0.000 0.855 410 L CB 0.887 43.014 42.059 0.114 0.000 1.114 410 L HN -0.018 nan 8.230 nan 0.000 0.485 411 L N 2.360 123.530 121.223 -0.089 0.000 2.317 411 L HA 0.452 4.800 4.340 0.012 0.000 0.281 411 L C -0.917 175.957 176.870 0.005 0.000 1.024 411 L CA -0.465 54.337 54.840 -0.065 0.000 0.810 411 L CB 1.831 43.800 42.059 -0.150 0.000 1.240 411 L HN 0.646 nan 8.230 nan 0.000 0.427 412 C N 3.266 122.605 119.300 0.065 0.000 2.364 412 C HA 0.654 5.121 4.460 0.012 0.000 0.324 412 C C -0.097 174.978 174.990 0.141 0.000 1.234 412 C CA -0.857 58.222 59.018 0.101 0.000 1.417 412 C CB 1.225 29.006 27.740 0.067 0.000 2.101 412 C HN 0.466 nan 8.230 nan 0.000 0.466 413 V N 2.893 122.924 119.914 0.194 0.000 2.483 413 V HA 0.684 4.811 4.120 0.012 0.000 0.297 413 V C 0.365 176.547 176.094 0.147 0.000 1.027 413 V CA -0.377 62.043 62.300 0.200 0.000 0.855 413 V CB 1.579 33.574 31.823 0.286 0.000 0.995 413 V HN 1.014 nan 8.190 nan 0.000 0.424 414 A N 3.853 126.735 122.820 0.103 0.000 2.347 414 A HA 0.526 4.854 4.320 0.012 0.000 0.287 414 A C 0.446 178.128 177.584 0.163 0.000 1.199 414 A CA -0.147 51.907 52.037 0.029 0.000 0.851 414 A CB -0.076 18.764 19.000 -0.266 0.000 1.118 414 A HN 0.931 nan 8.150 nan 0.000 0.525 415 C N 1.736 121.121 119.300 0.143 0.000 1.664 415 C HA 0.876 5.344 4.460 0.012 0.000 0.147 415 C C 1.837 176.935 174.990 0.179 0.000 2.948 415 C CA 0.466 59.589 59.018 0.175 0.000 1.904 415 C CB -0.930 26.921 27.740 0.185 0.000 2.561 415 C HN 1.710 nan 8.230 nan 0.000 0.278 416 G N 0.818 109.708 108.800 0.150 0.000 2.622 416 G HA2 -0.295 3.672 3.960 0.012 0.000 0.272 416 G HA3 -0.295 3.672 3.960 0.012 0.000 0.272 416 G C 1.034 176.000 174.900 0.110 0.000 1.308 416 G CA 1.265 46.436 45.100 0.119 0.000 0.919 416 G HN 1.612 nan 8.290 nan 0.000 0.565 417 S N -1.435 114.321 115.700 0.092 0.000 2.407 417 S HA -0.286 4.191 4.470 0.012 0.000 0.235 417 S C 2.001 176.656 174.600 0.092 0.000 1.036 417 S CA 2.485 60.727 58.200 0.071 0.000 1.013 417 S CB -0.535 62.704 63.200 0.065 0.000 0.820 417 S HN 1.328 nan 8.310 nan 0.000 0.476 418 Y N 2.641 122.955 120.300 0.023 0.000 2.097 418 Y HA -0.151 4.406 4.550 0.012 0.000 0.282 418 Y C 2.822 178.735 175.900 0.022 0.000 1.152 418 Y CA 2.126 60.242 58.100 0.026 0.000 1.136 418 Y CB -0.494 37.987 38.460 0.035 0.000 0.975 418 Y HN 0.232 nan 8.280 nan 0.000 0.498 419 R N 0.393 120.999 120.500 0.177 0.000 2.120 419 R HA -0.095 4.253 4.340 0.012 0.000 0.234 419 R C 1.970 178.254 176.300 -0.027 0.000 1.123 419 R CA 1.279 57.425 56.100 0.077 0.000 0.975 419 R CB -0.158 30.220 30.300 0.131 0.000 0.866 419 R HN 0.310 nan 8.270 nan 0.000 0.446 420 R N -0.281 120.202 120.500 -0.028 0.000 2.339 420 R HA 0.049 4.397 4.340 0.012 0.000 0.199 420 R C 0.466 176.715 176.300 -0.085 0.000 1.018 420 R CA 0.650 56.712 56.100 -0.064 0.000 1.036 420 R CB 0.182 30.450 30.300 -0.053 0.000 0.899 420 R HN 0.453 nan 8.270 nan 0.000 0.473 421 G N 2.273 110.997 108.800 -0.127 0.000 2.298 421 G HA2 -0.242 3.726 3.960 0.012 0.000 0.287 421 G HA3 -0.242 3.726 3.960 0.012 0.000 0.287 421 G C -0.259 174.573 174.900 -0.115 0.000 1.075 421 G CA -0.025 44.980 45.100 -0.158 0.000 0.960 421 G HN 0.066 nan 8.290 nan 0.000 0.502 422 K N -0.401 119.943 120.400 -0.093 0.000 2.087 422 K HA 0.719 5.046 4.320 0.012 0.000 0.255 422 K C 1.565 178.142 176.600 -0.038 0.000 0.988 422 K CA -0.070 56.191 56.287 -0.043 0.000 0.915 422 K CB 1.184 33.681 32.500 -0.005 0.000 1.043 422 K HN 0.407 nan 8.250 nan 0.000 0.457 423 A N 1.181 123.993 122.820 -0.015 0.000 1.930 423 A HA -0.075 4.253 4.320 0.012 0.000 0.217 423 A C 0.952 178.551 177.584 0.025 0.000 1.175 423 A CA 1.848 53.884 52.037 -0.002 0.000 0.627 423 A CB -0.348 18.654 19.000 0.003 0.000 0.815 423 A HN 0.778 nan 8.150 nan 0.000 0.443 424 T N -4.856 109.719 114.554 0.035 0.000 2.916 424 T HA 0.604 4.962 4.350 0.012 0.000 0.292 424 T C -0.776 173.967 174.700 0.072 0.000 1.064 424 T CA -0.784 61.350 62.100 0.057 0.000 1.011 424 T CB 1.608 70.504 68.868 0.047 0.000 1.152 424 T HN 0.313 nan 8.240 nan 0.000 0.510 425 C N 0.324 119.676 119.300 0.087 0.000 2.797 425 C HA 0.803 5.271 4.460 0.012 0.000 0.306 425 C C 1.650 176.680 174.990 0.067 0.000 1.207 425 C CA -0.533 58.540 59.018 0.092 0.000 1.507 425 C CB 1.336 29.159 27.740 0.139 0.000 2.028 425 C HN 1.213 nan 8.230 nan 0.000 0.475 426 G N 0.664 109.496 108.800 0.054 0.000 2.985 426 G HA2 0.372 4.339 3.960 0.012 0.000 0.209 426 G HA3 0.372 4.339 3.960 0.012 0.000 0.209 426 G C 0.007 174.915 174.900 0.013 0.000 1.165 426 G CA 0.730 45.853 45.100 0.038 0.000 0.776 426 G HN 0.933 nan 8.290 nan 0.000 0.541 427 D N -1.791 118.620 120.400 0.018 0.000 2.913 427 D HA 0.155 4.802 4.640 0.012 0.000 0.293 427 D C -1.625 174.678 176.300 0.004 0.000 1.238 427 D CA -0.484 53.506 54.000 -0.015 0.000 0.738 427 D CB 1.040 41.816 40.800 -0.040 0.000 1.254 427 D HN -0.054 nan 8.370 nan 0.000 0.429 428 V N 0.573 120.477 119.914 -0.018 0.000 2.483 428 V HA 0.424 4.551 4.120 0.012 0.000 0.297 428 V C -1.167 174.917 176.094 -0.017 0.000 1.027 428 V CA -0.694 61.590 62.300 -0.027 0.000 0.855 428 V CB 1.510 33.300 31.823 -0.055 0.000 0.995 428 V HN 0.466 nan 8.190 nan 0.000 0.424 429 D N 3.487 123.883 120.400 -0.007 0.000 2.349 429 D HA 0.461 5.109 4.640 0.012 0.000 0.232 429 D C -0.413 175.883 176.300 -0.007 0.000 1.071 429 D CA -0.103 53.889 54.000 -0.014 0.000 0.832 429 D CB 2.126 42.926 40.800 0.000 0.000 1.086 429 D HN 0.263 nan 8.370 nan 0.000 0.504 430 V N 3.595 123.509 119.914 0.000 0.000 2.294 430 V HA 0.181 4.308 4.120 0.012 0.000 0.272 430 V C -0.159 175.966 176.094 0.052 0.000 1.027 430 V CA -0.857 61.462 62.300 0.033 0.000 0.823 430 V CB 1.065 32.916 31.823 0.047 0.000 1.030 430 V HN 0.337 nan 8.190 nan 0.000 0.457 431 L N 7.669 128.951 121.223 0.098 0.000 2.290 431 L HA 0.617 4.965 4.340 0.012 0.000 0.284 431 L C -0.425 176.581 176.870 0.227 0.000 1.078 431 L CA 0.549 55.490 54.840 0.169 0.000 0.815 431 L CB 0.537 42.754 42.059 0.264 0.000 1.162 431 L HN 0.500 nan 8.230 nan 0.000 0.435 432 I N 4.408 125.092 120.570 0.190 0.000 2.608 432 I HA 0.642 4.820 4.170 0.012 0.000 0.295 432 I C -0.080 176.091 176.117 0.089 0.000 1.049 432 I CA -0.405 60.974 61.300 0.132 0.000 1.063 432 I CB 2.296 40.369 38.000 0.122 0.000 1.248 432 I HN 0.679 nan 8.210 nan 0.000 0.424 433 T N 2.417 116.954 114.554 -0.029 0.000 2.718 433 T HA 0.331 4.689 4.350 0.012 0.000 0.306 433 T C -2.070 172.611 174.700 -0.032 0.000 1.485 433 T CA -0.495 61.568 62.100 -0.062 0.000 0.997 433 T CB 1.564 70.279 68.868 -0.255 0.000 1.504 433 T HN 0.655 nan 8.240 nan 0.000 0.497 434 H N 1.015 120.046 119.070 -0.065 0.000 2.679 434 H HA 0.413 4.976 4.556 0.013 0.000 0.360 434 H C -2.316 172.862 175.328 -0.250 0.000 1.105 434 H CA -1.892 54.102 56.048 -0.089 0.000 1.196 434 H CB 2.622 32.396 29.762 0.020 0.000 1.636 434 H HN 0.324 nan 8.280 nan 0.000 0.531 435 P HA -0.150 nan 4.420 nan 0.000 0.218 435 P C 0.731 177.695 177.300 -0.561 0.000 1.148 435 P CA 1.597 64.056 63.100 -1.067 0.000 0.822 435 P CB 0.219 31.456 31.700 -0.771 0.000 0.784 436 D N -1.859 118.557 120.400 0.026 0.000 2.378 436 D HA 0.027 4.674 4.640 0.012 0.000 0.227 436 D C 1.448 177.793 176.300 0.074 0.000 1.012 436 D CA 0.922 54.955 54.000 0.054 0.000 0.905 436 D CB -1.099 39.765 40.800 0.107 0.000 0.895 436 D HN 0.215 nan 8.370 nan 0.000 0.532 437 G N 0.152 109.020 108.800 0.114 0.000 2.179 437 G HA2 -0.370 3.597 3.960 0.012 0.000 0.260 437 G HA3 -0.370 3.597 3.960 0.012 0.000 0.260 437 G C 1.223 176.277 174.900 0.256 0.000 0.977 437 G CA 0.353 45.559 45.100 0.176 0.000 0.641 437 G HN 0.471 nan 8.290 nan 0.000 0.533 438 R N -0.933 119.720 120.500 0.256 0.000 2.637 438 R HA 0.189 4.536 4.340 0.012 0.000 0.262 438 R C 1.959 178.272 176.300 0.022 0.000 0.959 438 R CA 0.555 56.777 56.100 0.204 0.000 1.061 438 R CB -0.063 30.276 30.300 0.066 0.000 1.610 438 R HN 0.212 nan 8.270 nan 0.000 0.548 439 S N 1.222 116.887 115.700 -0.057 0.000 2.603 439 S HA -0.089 4.389 4.470 0.012 0.000 0.229 439 S C 1.471 176.006 174.600 -0.107 0.000 0.972 439 S CA 0.766 58.808 58.200 -0.262 0.000 0.935 439 S CB -0.302 62.403 63.200 -0.826 0.000 0.769 439 S HN 0.458 nan 8.310 nan 0.000 0.536 440 H N 1.133 120.191 119.070 -0.021 0.000 2.470 440 H HA 0.176 4.739 4.556 0.013 0.000 0.289 440 H C 0.640 175.982 175.328 0.024 0.000 1.033 440 H CA 0.179 56.254 56.048 0.046 0.000 1.331 440 H CB -0.412 29.403 29.762 0.089 0.000 1.414 440 H HN 0.248 nan 8.280 nan 0.000 0.545 441 R N 0.639 120.736 120.500 -0.671 0.000 2.679 441 R HA 0.176 4.524 4.340 0.012 0.000 0.268 441 R C 0.949 177.140 176.300 -0.182 0.000 1.044 441 R CA 0.791 56.636 56.100 -0.425 0.000 1.105 441 R CB 0.104 30.157 30.300 -0.411 0.000 0.989 441 R HN 0.575 nan 8.270 nan 0.000 0.447 442 G N 1.684 110.419 108.800 -0.108 0.000 2.221 442 G HA2 -0.261 3.707 3.960 0.012 0.000 0.265 442 G HA3 -0.261 3.707 3.960 0.012 0.000 0.265 442 G C 0.385 175.227 174.900 -0.098 0.000 1.041 442 G CA 0.359 45.414 45.100 -0.075 0.000 0.807 442 G HN 0.647 nan 8.290 nan 0.000 0.502 443 I N -2.162 118.360 120.570 -0.079 0.000 3.873 443 I HA 0.191 4.368 4.170 0.012 0.000 0.284 443 I C 2.171 178.196 176.117 -0.154 0.000 1.186 443 I CA 0.038 61.239 61.300 -0.166 0.000 1.362 443 I CB -0.312 37.648 38.000 -0.068 0.000 1.432 443 I HN 0.145 nan 8.210 nan 0.000 0.454 444 F N 2.366 122.233 119.950 -0.139 0.000 2.039 444 F HA -0.387 4.147 4.527 0.012 0.000 0.296 444 F C 2.606 178.319 175.800 -0.145 0.000 1.119 444 F CA 2.448 60.387 58.000 -0.103 0.000 1.211 444 F CB -0.472 38.507 39.000 -0.036 0.000 0.956 444 F HN -0.047 nan 8.300 nan 0.000 0.496 445 S N -0.147 115.494 115.700 -0.098 0.000 2.348 445 S HA -0.217 4.261 4.470 0.012 0.000 0.221 445 S C 2.358 176.795 174.600 -0.273 0.000 1.033 445 S CA 1.830 59.909 58.200 -0.201 0.000 1.010 445 S CB -0.938 62.248 63.200 -0.023 0.000 0.891 445 S HN 0.594 nan 8.310 nan 0.000 0.442 446 R N 0.966 121.285 120.500 -0.302 0.000 2.117 446 R HA -0.025 4.323 4.340 0.012 0.000 0.243 446 R C 2.151 178.132 176.300 -0.531 0.000 1.143 446 R CA 1.819 57.669 56.100 -0.417 0.000 0.968 446 R CB -1.622 28.284 30.300 -0.657 0.000 0.863 446 R HN 0.421 nan 8.270 nan 0.000 0.444 447 L N 0.149 121.020 121.223 -0.586 0.000 2.044 447 L HA 0.099 4.446 4.340 0.012 0.000 0.205 447 L C 2.456 179.158 176.870 -0.280 0.000 1.075 447 L CA 1.538 56.142 54.840 -0.394 0.000 0.747 447 L CB -0.299 41.562 42.059 -0.331 0.000 0.903 447 L HN 0.389 nan 8.230 nan 0.000 0.435 448 L N -0.394 120.575 121.223 -0.423 0.000 2.079 448 L HA -0.227 4.121 4.340 0.012 0.000 0.210 448 L C 2.086 178.804 176.870 -0.252 0.000 1.081 448 L CA 1.383 55.954 54.840 -0.448 0.000 0.752 448 L CB -0.830 40.851 42.059 -0.630 0.000 0.896 448 L HN 0.334 nan 8.230 nan 0.000 0.433 449 D N -1.162 119.131 120.400 -0.178 0.000 2.269 449 D HA -0.140 4.508 4.640 0.012 0.000 0.208 449 D C 2.311 178.599 176.300 -0.019 0.000 0.963 449 D CA 1.165 55.116 54.000 -0.081 0.000 0.864 449 D CB 0.145 40.915 40.800 -0.051 0.000 0.936 449 D HN 0.155 nan 8.370 nan 0.000 0.505 450 S N -0.153 115.555 115.700 0.013 0.000 2.414 450 S HA 0.021 4.499 4.470 0.012 0.000 0.227 450 S C 1.949 176.571 174.600 0.038 0.000 1.022 450 S CA 0.183 58.430 58.200 0.079 0.000 0.958 450 S CB -0.017 63.316 63.200 0.223 0.000 0.797 450 S HN 0.161 nan 8.310 nan 0.000 0.493 451 L N 0.540 121.769 121.223 0.010 0.000 2.313 451 L HA 0.114 4.461 4.340 0.012 0.000 0.214 451 L C 2.792 179.712 176.870 0.084 0.000 1.119 451 L CA 0.581 55.463 54.840 0.071 0.000 0.809 451 L CB -0.275 41.834 42.059 0.084 0.000 0.933 451 L HN 0.253 nan 8.230 nan 0.000 0.449 452 R N -0.219 120.289 120.500 0.013 0.000 2.075 452 R HA -0.069 4.279 4.340 0.012 0.000 0.220 452 R C 2.605 178.922 176.300 0.028 0.000 1.118 452 R CA 1.180 57.288 56.100 0.013 0.000 0.986 452 R CB -0.587 29.702 30.300 -0.019 0.000 0.884 452 R HN 0.355 nan 8.270 nan 0.000 0.439 453 Q N 1.695 121.507 119.800 0.020 0.000 2.248 453 Q HA -0.207 4.140 4.340 0.012 0.000 0.208 453 Q C 1.547 177.562 176.000 0.025 0.000 0.984 453 Q CA 2.060 57.875 55.803 0.019 0.000 0.875 453 Q CB -0.668 28.080 28.738 0.017 0.000 0.910 453 Q HN 0.569 nan 8.270 nan 0.000 0.433 454 E N -1.515 118.708 120.200 0.038 0.000 2.489 454 E HA 0.316 4.673 4.350 0.012 0.000 0.193 454 E C 1.121 177.767 176.600 0.076 0.000 1.057 454 E CA 0.069 56.495 56.400 0.043 0.000 0.866 454 E CB 0.179 29.896 29.700 0.028 0.000 0.916 454 E HN 0.753 nan 8.360 nan 0.000 0.500 455 G N 1.228 110.075 108.800 0.080 0.000 2.168 455 G HA2 -0.332 3.635 3.960 0.012 0.000 0.257 455 G HA3 -0.332 3.635 3.960 0.012 0.000 0.257 455 G C 0.469 175.446 174.900 0.128 0.000 0.997 455 G CA 0.521 45.669 45.100 0.079 0.000 0.708 455 G HN 0.408 nan 8.290 nan 0.000 0.520 456 F N 0.310 120.247 119.950 -0.022 0.000 2.187 456 F HA 0.383 4.917 4.527 0.012 0.000 0.295 456 F C 1.452 177.244 175.800 -0.013 0.000 1.091 456 F CA 0.437 58.421 58.000 -0.027 0.000 1.308 456 F CB 0.069 39.047 39.000 -0.036 0.000 1.030 456 F HN 0.120 nan 8.300 nan 0.000 0.487 457 L N 1.596 122.764 121.223 -0.091 0.000 2.278 457 L HA 0.187 4.535 4.340 0.012 0.000 0.287 457 L C 1.433 178.271 176.870 -0.053 0.000 1.072 457 L CA 0.152 54.898 54.840 -0.156 0.000 0.819 457 L CB 1.067 43.077 42.059 -0.082 0.000 1.176 457 L HN 0.176 nan 8.230 nan 0.000 0.435 458 T N -1.964 112.566 114.554 -0.040 0.000 3.031 458 T HA 0.139 4.497 4.350 0.012 0.000 0.254 458 T C 0.231 174.981 174.700 0.083 0.000 1.060 458 T CA 0.187 62.320 62.100 0.055 0.000 1.135 458 T CB 0.144 69.104 68.868 0.153 0.000 0.896 458 T HN 0.535 nan 8.240 nan 0.000 0.472 459 D N 0.232 120.679 120.400 0.077 0.000 2.661 459 D HA 0.568 5.215 4.640 0.012 0.000 0.228 459 D C -1.993 174.345 176.300 0.062 0.000 1.210 459 D CA -0.638 53.410 54.000 0.081 0.000 0.826 459 D CB 1.651 42.526 40.800 0.123 0.000 1.542 459 D HN -0.002 nan 8.370 nan 0.000 0.447 460 D N 0.765 121.194 120.400 0.048 0.000 2.308 460 D HA 0.374 5.022 4.640 0.012 0.000 0.242 460 D C 0.386 176.630 176.300 -0.094 0.000 1.059 460 D CA -0.443 53.571 54.000 0.024 0.000 0.830 460 D CB 1.907 42.783 40.800 0.126 0.000 1.161 460 D HN 0.238 nan 8.370 nan 0.000 0.494 461 L N 1.238 122.304 121.223 -0.261 0.000 2.316 461 L HA 0.231 4.578 4.340 0.012 0.000 0.207 461 L C 0.103 176.895 176.870 -0.129 0.000 1.070 461 L CA 0.454 55.117 54.840 -0.295 0.000 0.820 461 L CB 0.502 42.127 42.059 -0.724 0.000 0.992 461 L HN 0.185 nan 8.230 nan 0.000 0.466 462 V N -0.203 119.611 119.914 -0.166 0.000 2.629 462 V HA 0.044 4.171 4.120 0.012 0.000 0.263 462 V C 0.961 177.056 176.094 0.002 0.000 0.959 462 V CA -0.003 62.277 62.300 -0.033 0.000 0.869 462 V CB 1.229 33.060 31.823 0.013 0.000 1.060 462 V HN 0.295 nan 8.190 nan 0.000 0.474 463 S N 2.060 117.827 115.700 0.112 0.000 2.400 463 S HA -0.222 4.255 4.470 0.012 0.000 0.234 463 S C 0.691 175.530 174.600 0.398 0.000 1.049 463 S CA 1.671 60.041 58.200 0.282 0.000 1.039 463 S CB 0.030 63.345 63.200 0.192 0.000 0.856 463 S HN 0.835 nan 8.310 nan 0.000 0.465 464 Q N -0.318 119.654 119.800 0.286 0.000 2.327 464 Q HA 0.386 4.734 4.340 0.012 0.000 0.265 464 Q C -2.110 173.977 176.000 0.146 0.000 0.993 464 Q CA -0.389 55.603 55.803 0.316 0.000 0.885 464 Q CB 1.557 30.497 28.738 0.337 0.000 1.379 464 Q HN 0.406 nan 8.270 nan 0.000 0.408 465 E N 3.615 123.863 120.200 0.080 0.000 2.216 465 E HA 0.257 4.614 4.350 0.012 0.000 0.260 465 E C -1.342 175.242 176.600 -0.027 0.000 0.880 465 E CA -0.296 56.128 56.400 0.040 0.000 0.765 465 E CB 1.472 31.210 29.700 0.064 0.000 1.174 465 E HN 0.608 nan 8.360 nan 0.000 0.417 466 E N 3.458 123.649 120.200 -0.016 0.000 2.055 466 E HA 0.182 4.539 4.350 0.012 0.000 0.274 466 E C -0.690 175.918 176.600 0.014 0.000 0.949 466 E CA -0.478 55.903 56.400 -0.033 0.000 0.775 466 E CB 0.850 30.529 29.700 -0.035 0.000 1.097 466 E HN 0.248 nan 8.360 nan 0.000 0.404 467 N N 3.366 122.094 118.700 0.047 0.000 2.621 467 N HA 0.209 4.956 4.740 0.012 0.000 0.237 467 N C 0.338 175.922 175.510 0.123 0.000 0.997 467 N CA 0.513 53.629 53.050 0.110 0.000 0.918 467 N CB 0.999 39.586 38.487 0.167 0.000 1.122 467 N HN 0.735 nan 8.380 nan 0.000 0.510 468 G N 3.110 111.909 108.800 -0.001 0.000 2.574 468 G HA2 -0.336 3.632 3.960 0.012 0.000 0.286 468 G HA3 -0.336 3.632 3.960 0.012 0.000 0.286 468 G C 0.451 175.339 174.900 -0.019 0.000 1.212 468 G CA 0.147 45.187 45.100 -0.100 0.000 0.979 468 G HN 0.628 nan 8.290 nan 0.000 0.557 469 Q N 0.685 120.484 119.800 -0.002 0.000 2.444 469 Q HA 0.103 4.450 4.340 0.012 0.000 0.206 469 Q C 0.991 177.051 176.000 0.100 0.000 0.948 469 Q CA 0.380 56.218 55.803 0.060 0.000 0.946 469 Q CB 0.168 28.959 28.738 0.088 0.000 1.027 469 Q HN 0.566 nan 8.270 nan 0.000 0.513 470 Q N 0.969 120.842 119.800 0.123 0.000 2.256 470 Q HA 0.227 4.574 4.340 0.012 0.000 0.254 470 Q C -0.785 175.205 176.000 -0.016 0.000 0.916 470 Q CA -0.014 55.854 55.803 0.108 0.000 0.932 470 Q CB 1.194 30.047 28.738 0.192 0.000 1.207 470 Q HN 0.121 nan 8.270 nan 0.000 0.426 471 Q N 2.189 121.902 119.800 -0.145 0.000 2.333 471 Q HA 0.409 4.757 4.340 0.012 0.000 0.265 471 Q C -1.071 174.669 176.000 -0.433 0.000 0.989 471 Q CA -0.410 55.105 55.803 -0.480 0.000 0.842 471 Q CB 2.163 30.339 28.738 -0.937 0.000 1.262 471 Q HN 0.266 nan 8.270 nan 0.000 0.451 472 K N 2.242 122.489 120.400 -0.256 0.000 2.316 472 K HA 0.404 4.732 4.320 0.012 0.000 0.251 472 K C -1.931 174.838 176.600 0.282 0.000 0.934 472 K CA -0.746 55.561 56.287 0.033 0.000 0.802 472 K CB 1.374 33.895 32.500 0.034 0.000 1.171 472 K HN 0.583 nan 8.250 nan 0.000 0.426 473 Y N 4.667 125.151 120.300 0.308 0.000 2.364 473 Y HA 0.467 5.025 4.550 0.013 0.000 0.340 473 Y C -1.769 174.191 175.900 0.100 0.000 0.975 473 Y CA -0.851 57.412 58.100 0.272 0.000 1.089 473 Y CB 1.044 39.636 38.460 0.220 0.000 1.192 473 Y HN 0.439 nan 8.280 nan 0.000 0.454 474 L N 7.265 128.021 121.223 -0.778 0.000 2.319 474 L HA 0.843 5.190 4.340 0.012 0.000 0.281 474 L C 0.141 176.363 176.870 -1.081 0.000 1.005 474 L CA -0.446 53.990 54.840 -0.673 0.000 0.828 474 L CB 1.406 43.307 42.059 -0.263 0.000 1.227 474 L HN 0.931 nan 8.230 nan 0.000 0.415 475 G N 2.280 110.556 108.800 -0.872 0.000 2.731 475 G HA2 0.654 4.621 3.960 0.012 0.000 0.309 475 G HA3 0.654 4.621 3.960 0.012 0.000 0.309 475 G C -1.774 172.975 174.900 -0.252 0.000 1.273 475 G CA -0.421 44.370 45.100 -0.516 0.000 0.798 475 G HN 0.170 nan 8.290 nan 0.000 0.509 476 V N 0.089 119.950 119.914 -0.089 0.000 2.588 476 V HA 0.599 4.726 4.120 0.012 0.000 0.304 476 V C 0.277 176.288 176.094 -0.138 0.000 1.042 476 V CA -0.705 61.550 62.300 -0.075 0.000 0.877 476 V CB 0.679 32.525 31.823 0.039 0.000 0.996 476 V HN 1.315 nan 8.190 nan 0.000 0.425 477 C N 2.529 121.671 119.300 -0.265 0.000 2.913 477 C HA 1.092 5.559 4.460 0.012 0.000 0.322 477 C C -0.021 174.701 174.990 -0.446 0.000 1.292 477 C CA -0.332 58.324 59.018 -0.602 0.000 1.649 477 C CB 1.612 28.610 27.740 -1.236 0.000 2.139 477 C HN 1.310 nan 8.230 nan 0.000 0.475 478 R N 1.163 121.370 120.500 -0.490 0.000 2.549 478 R HA 0.696 5.043 4.340 0.012 0.000 0.291 478 R C -1.258 175.039 176.300 -0.005 0.000 1.164 478 R CA -0.371 55.565 56.100 -0.273 0.000 0.973 478 R CB -0.051 29.996 30.300 -0.421 0.000 1.210 478 R HN 0.972 nan 8.270 nan 0.000 0.422 479 L N 4.547 125.831 121.223 0.101 0.000 2.485 479 L HA 0.316 4.664 4.340 0.012 0.000 0.275 479 L C -1.348 175.565 176.870 0.071 0.000 1.207 479 L CA -1.435 53.511 54.840 0.177 0.000 0.855 479 L CB 1.051 43.182 42.059 0.119 0.000 1.114 479 L HN 0.562 nan 8.230 nan 0.000 0.485 480 P HA 0.210 nan 4.420 nan 0.000 0.271 480 P C -0.150 177.159 177.300 0.014 0.000 1.233 480 P CA 0.063 63.182 63.100 0.031 0.000 0.789 480 P CB 0.774 32.490 31.700 0.027 0.000 0.951 481 G N 0.513 109.316 108.800 0.006 0.000 2.742 481 G HA2 0.024 3.991 3.960 0.012 0.000 0.686 481 G HA3 0.024 3.991 3.960 0.012 0.000 0.686 481 G C -3.121 171.779 174.900 -0.000 0.000 1.220 481 G CA -0.879 44.223 45.100 0.004 0.000 0.783 481 G HN 0.614 nan 8.290 nan 0.000 0.646 482 P HA 0.435 nan 4.420 nan 0.000 0.271 482 P C 1.156 178.459 177.300 0.004 0.000 1.220 482 P CA 1.508 64.610 63.100 0.004 0.000 0.768 482 P CB 1.084 32.788 31.700 0.006 0.000 0.848 483 G N 2.778 111.580 108.800 0.004 0.000 2.213 483 G HA2 -0.191 3.777 3.960 0.012 0.000 0.236 483 G HA3 -0.191 3.777 3.960 0.012 0.000 0.236 483 G C 0.351 175.252 174.900 0.001 0.000 0.991 483 G CA -0.508 44.597 45.100 0.008 0.000 0.629 483 G HN 0.587 nan 8.290 nan 0.000 0.517 484 R N 1.256 121.747 120.500 -0.016 0.000 2.522 484 R HA 0.550 4.898 4.340 0.012 0.000 0.284 484 R C 0.886 177.144 176.300 -0.071 0.000 1.032 484 R CA 0.788 56.867 56.100 -0.035 0.000 1.049 484 R CB 0.104 30.376 30.300 -0.046 0.000 0.956 484 R HN 0.817 nan 8.270 nan 0.000 0.422 485 R N 1.879 122.353 120.500 -0.043 0.000 2.553 485 R HA 0.306 4.653 4.340 0.012 0.000 0.263 485 R C -0.309 175.926 176.300 -0.108 0.000 1.066 485 R CA -0.417 55.674 56.100 -0.016 0.000 1.135 485 R CB -0.091 30.242 30.300 0.055 0.000 1.148 485 R HN 0.740 nan 8.270 nan 0.000 0.558 486 H N 0.956 119.987 119.070 -0.064 0.000 2.582 486 H HA 0.568 5.131 4.556 0.012 0.000 0.345 486 H C -0.085 175.277 175.328 0.058 0.000 1.104 486 H CA -0.065 55.909 56.048 -0.123 0.000 1.390 486 H CB 0.988 30.476 29.762 -0.456 0.000 1.461 486 H HN 0.463 nan 8.280 nan 0.000 0.551 487 R N 1.723 122.305 120.500 0.136 0.000 2.854 487 R HA 0.427 4.775 4.340 0.012 0.000 0.271 487 R C -0.332 175.930 176.300 -0.065 0.000 0.994 487 R CA -1.168 54.993 56.100 0.102 0.000 0.945 487 R CB 1.469 31.779 30.300 0.017 0.000 1.194 487 R HN 0.538 nan 8.270 nan 0.000 0.476 488 R N 1.643 121.990 120.500 -0.254 0.000 2.242 488 R HA 0.234 4.582 4.340 0.012 0.000 0.334 488 R C -0.424 175.760 176.300 -0.192 0.000 1.071 488 R CA -0.648 55.212 56.100 -0.399 0.000 0.922 488 R CB 0.003 30.034 30.300 -0.449 0.000 1.023 488 R HN 0.281 nan 8.270 nan 0.000 0.458 489 L N 3.595 124.719 121.223 -0.166 0.000 2.333 489 L HA 0.430 4.777 4.340 0.012 0.000 0.280 489 L C -1.060 175.795 176.870 -0.025 0.000 1.004 489 L CA -0.385 54.423 54.840 -0.053 0.000 0.820 489 L CB 1.732 43.787 42.059 -0.007 0.000 1.247 489 L HN 0.377 nan 8.230 nan 0.000 0.416 490 D N 5.720 126.125 120.400 0.007 0.000 2.375 490 D HA 0.538 5.186 4.640 0.012 0.000 0.247 490 D C -0.673 175.677 176.300 0.083 0.000 1.061 490 D CA 0.277 54.286 54.000 0.014 0.000 0.834 490 D CB 2.179 42.956 40.800 -0.039 0.000 1.247 490 D HN 0.431 nan 8.370 nan 0.000 0.489 491 I N 2.991 123.676 120.570 0.193 0.000 2.418 491 I HA 0.396 4.573 4.170 0.012 0.000 0.287 491 I C -0.515 175.726 176.117 0.207 0.000 1.008 491 I CA -0.639 60.781 61.300 0.200 0.000 1.104 491 I CB 1.471 39.614 38.000 0.237 0.000 1.264 491 I HN 0.125 nan 8.210 nan 0.000 0.438 492 I N 6.953 127.570 120.570 0.078 0.000 2.418 492 I HA 0.398 4.575 4.170 0.012 0.000 0.287 492 I C -0.603 175.581 176.117 0.112 0.000 1.008 492 I CA -0.845 60.469 61.300 0.024 0.000 1.104 492 I CB 2.049 39.890 38.000 -0.265 0.000 1.264 492 I HN 0.134 nan 8.210 nan 0.000 0.438 493 V N 7.040 127.041 119.914 0.145 0.000 2.370 493 V HA 0.552 4.680 4.120 0.012 0.000 0.283 493 V C -0.019 176.168 176.094 0.155 0.000 1.023 493 V CA -0.570 61.836 62.300 0.177 0.000 0.857 493 V CB 1.862 33.830 31.823 0.243 0.000 0.985 493 V HN 0.556 nan 8.190 nan 0.000 0.443 494 V N 3.982 123.991 119.914 0.159 0.000 3.040 494 V HA 0.813 4.941 4.120 0.012 0.000 0.312 494 V C -2.770 173.259 176.094 -0.110 0.000 1.115 494 V CA -2.619 59.752 62.300 0.119 0.000 0.998 494 V CB 2.552 34.487 31.823 0.187 0.000 1.042 494 V HN 0.639 nan 8.190 nan 0.000 0.433 495 P HA 0.128 nan 4.420 nan 0.000 0.275 495 P C -0.103 177.103 177.300 -0.157 0.000 1.228 495 P CA 0.063 62.818 63.100 -0.575 0.000 0.786 495 P CB 0.814 32.429 31.700 -0.141 0.000 0.927 496 Y N 3.000 123.149 120.300 -0.251 0.000 2.193 496 Y HA -0.277 4.280 4.550 0.013 0.000 0.285 496 Y C 2.577 178.512 175.900 0.058 0.000 1.166 496 Y CA 2.800 60.855 58.100 -0.074 0.000 1.181 496 Y CB -0.894 37.531 38.460 -0.059 0.000 0.976 496 Y HN 0.422 nan 8.280 nan 0.000 0.520 497 S N -0.752 114.985 115.700 0.062 0.000 2.469 497 S HA -0.171 4.306 4.470 0.012 0.000 0.238 497 S C 1.328 175.929 174.600 0.001 0.000 0.998 497 S CA 1.531 59.742 58.200 0.018 0.000 0.957 497 S CB -0.392 62.846 63.200 0.062 0.000 0.764 497 S HN 0.699 nan 8.310 nan 0.000 0.514 498 E N -0.698 119.522 120.200 0.034 0.000 2.526 498 E HA 0.222 4.579 4.350 0.012 0.000 0.208 498 E C 0.865 177.521 176.600 0.093 0.000 0.997 498 E CA -0.346 56.091 56.400 0.062 0.000 0.961 498 E CB -0.095 29.670 29.700 0.109 0.000 1.030 498 E HN 0.488 nan 8.360 nan 0.000 0.483 499 F N 2.743 122.623 119.950 -0.117 0.000 2.091 499 F HA -0.255 4.280 4.527 0.013 0.000 0.299 499 F C 2.279 178.051 175.800 -0.046 0.000 1.103 499 F CA 1.693 59.638 58.000 -0.092 0.000 1.228 499 F CB -0.492 38.375 39.000 -0.222 0.000 0.984 499 F HN 0.017 nan 8.300 nan 0.000 0.477 500 A N -0.665 122.066 122.820 -0.148 0.000 1.865 500 A HA -0.268 4.059 4.320 0.012 0.000 0.217 500 A C 2.422 179.928 177.584 -0.129 0.000 1.191 500 A CA 2.031 53.959 52.037 -0.181 0.000 0.623 500 A CB -1.662 17.292 19.000 -0.076 0.000 0.826 500 A HN 0.555 nan 8.150 nan 0.000 0.444 501 C N -1.228 118.026 119.300 -0.076 0.000 2.432 501 C HA 0.193 4.661 4.460 0.012 0.000 0.280 501 C C 3.249 178.201 174.990 -0.062 0.000 1.353 501 C CA 0.488 59.466 59.018 -0.068 0.000 1.766 501 C CB -1.303 26.398 27.740 -0.065 0.000 1.924 501 C HN 0.696 nan 8.230 nan 0.000 0.509 502 A N 0.080 122.884 122.820 -0.026 0.000 1.897 502 A HA -0.023 4.305 4.320 0.012 0.000 0.215 502 A C 2.118 179.790 177.584 0.147 0.000 1.181 502 A CA 1.074 53.172 52.037 0.102 0.000 0.620 502 A CB -0.546 18.612 19.000 0.262 0.000 0.821 502 A HN 0.551 nan 8.150 nan 0.000 0.443 503 L N -1.055 120.126 121.223 -0.070 0.000 2.012 503 L HA -0.193 4.154 4.340 0.012 0.000 0.210 503 L C 2.572 179.454 176.870 0.019 0.000 1.073 503 L CA 1.312 56.097 54.840 -0.091 0.000 0.748 503 L CB -0.357 41.488 42.059 -0.356 0.000 0.891 503 L HN 0.451 nan 8.230 nan 0.000 0.431 504 L N -1.114 120.111 121.223 0.004 0.000 1.976 504 L HA -0.296 4.051 4.340 0.012 0.000 0.209 504 L C 2.380 179.282 176.870 0.054 0.000 1.071 504 L CA 1.887 56.758 54.840 0.051 0.000 0.746 504 L CB -0.826 41.245 42.059 0.020 0.000 0.890 504 L HN 0.183 nan 8.230 nan 0.000 0.432 505 Y N -0.573 119.635 120.300 -0.154 0.000 2.070 505 Y HA -0.314 4.245 4.550 0.015 0.000 0.280 505 Y C 2.216 177.947 175.900 -0.282 0.000 1.148 505 Y CA 2.162 60.084 58.100 -0.296 0.000 1.125 505 Y CB -0.630 37.490 38.460 -0.568 0.000 0.975 505 Y HN 0.204 nan 8.280 nan 0.000 0.492 506 F N -1.068 118.951 119.950 0.116 0.000 2.604 506 F HA -0.140 4.394 4.527 0.011 0.000 0.298 506 F C 2.260 178.054 175.800 -0.010 0.000 1.131 506 F CA 1.202 59.222 58.000 0.034 0.000 1.457 506 F CB -0.303 38.769 39.000 0.120 0.000 1.095 506 F HN 0.003 nan 8.300 nan 0.000 0.574 507 T N -0.788 113.838 114.554 0.120 0.000 2.937 507 T HA 0.230 4.587 4.350 0.012 0.000 0.260 507 T C 1.391 176.100 174.700 0.016 0.000 1.051 507 T CA 0.984 63.129 62.100 0.074 0.000 1.141 507 T CB -0.589 68.307 68.868 0.047 0.000 0.879 507 T HN 0.507 nan 8.240 nan 0.000 0.459 508 G N 1.361 110.151 108.800 -0.016 0.000 2.598 508 G HA2 -0.241 3.726 3.960 0.012 0.000 0.244 508 G HA3 -0.241 3.726 3.960 0.012 0.000 0.244 508 G C 0.315 175.241 174.900 0.044 0.000 1.302 508 G CA -0.114 44.980 45.100 -0.011 0.000 0.903 508 G HN 0.986 nan 8.290 nan 0.000 0.575 509 S N -0.276 115.468 115.700 0.073 0.000 2.640 509 S HA 0.641 5.119 4.470 0.012 0.000 0.262 509 S C 2.005 176.609 174.600 0.006 0.000 1.232 509 S CA 0.805 59.028 58.200 0.039 0.000 0.988 509 S CB 1.102 64.344 63.200 0.071 0.000 1.034 509 S HN 2.361 nan 8.310 nan 0.000 0.569 510 A N 0.096 122.845 122.820 -0.119 0.000 1.972 510 A HA -0.096 4.231 4.320 0.012 0.000 0.219 510 A C 2.095 179.585 177.584 -0.157 0.000 1.169 510 A CA 1.418 53.335 52.037 -0.200 0.000 0.635 510 A CB -1.273 17.557 19.000 -0.284 0.000 0.810 510 A HN 0.914 nan 8.150 nan 0.000 0.446 511 H N -2.169 116.926 119.070 0.041 0.000 2.363 511 H HA -0.049 4.513 4.556 0.011 0.000 0.301 511 H C 1.956 177.319 175.328 0.058 0.000 1.074 511 H CA 1.461 57.539 56.048 0.050 0.000 1.354 511 H CB -0.631 29.172 29.762 0.068 0.000 1.397 511 H HN 0.622 nan 8.280 nan 0.000 0.516 512 F N 2.514 122.513 119.950 0.081 0.000 2.102 512 F HA -0.211 4.323 4.527 0.011 0.000 0.298 512 F C 1.999 177.788 175.800 -0.019 0.000 1.105 512 F CA 1.161 59.178 58.000 0.028 0.000 1.239 512 F CB -0.024 38.984 39.000 0.013 0.000 0.991 512 F HN -0.000 nan 8.300 nan 0.000 0.474 513 N N 0.430 119.104 118.700 -0.042 0.000 2.223 513 N HA -0.188 4.560 4.740 0.012 0.000 0.185 513 N C 1.885 177.303 175.510 -0.153 0.000 1.016 513 N CA 1.208 54.169 53.050 -0.148 0.000 0.863 513 N CB -0.529 37.870 38.487 -0.147 0.000 0.983 513 N HN 0.352 nan 8.380 nan 0.000 0.429 514 R N 0.764 121.208 120.500 -0.094 0.000 2.075 514 R HA -0.058 4.290 4.340 0.012 0.000 0.232 514 R C 2.276 178.521 176.300 -0.091 0.000 1.126 514 R CA 1.714 57.782 56.100 -0.053 0.000 0.963 514 R CB -0.163 30.146 30.300 0.015 0.000 0.858 514 R HN 0.318 nan 8.270 nan 0.000 0.435 515 S N -0.337 115.283 115.700 -0.132 0.000 2.406 515 S HA -0.094 4.383 4.470 0.012 0.000 0.228 515 S C 2.009 176.464 174.600 -0.242 0.000 1.020 515 S CA 0.792 58.898 58.200 -0.156 0.000 0.965 515 S CB -0.073 63.044 63.200 -0.139 0.000 0.798 515 S HN 0.208 nan 8.310 nan 0.000 0.488 516 M N 1.655 121.019 119.600 -0.394 0.000 2.159 516 M HA 0.072 4.559 4.480 0.012 0.000 0.263 516 M C 2.375 178.538 176.300 -0.230 0.000 1.063 516 M CA 1.291 56.349 55.300 -0.404 0.000 1.110 516 M CB -1.172 31.095 32.600 -0.555 0.000 1.374 516 M HN 0.430 nan 8.290 nan 0.000 0.411 517 R N -0.474 119.924 120.500 -0.169 0.000 2.073 517 R HA 0.002 4.350 4.340 0.012 0.000 0.229 517 R C 2.253 178.499 176.300 -0.090 0.000 1.120 517 R CA 1.308 57.344 56.100 -0.107 0.000 0.967 517 R CB -0.394 29.865 30.300 -0.068 0.000 0.862 517 R HN 0.361 nan 8.270 nan 0.000 0.436 518 A N 1.280 124.046 122.820 -0.090 0.000 1.933 518 A HA -0.157 4.171 4.320 0.012 0.000 0.218 518 A C 2.069 179.609 177.584 -0.072 0.000 1.175 518 A CA 0.996 52.989 52.037 -0.073 0.000 0.628 518 A CB -0.393 18.567 19.000 -0.066 0.000 0.814 518 A HN 0.231 nan 8.150 nan 0.000 0.444 519 L N -0.200 120.969 121.223 -0.090 0.000 1.994 519 L HA -0.047 4.300 4.340 0.012 0.000 0.208 519 L C 2.708 179.538 176.870 -0.067 0.000 1.071 519 L CA 2.256 57.050 54.840 -0.077 0.000 0.745 519 L CB -0.838 41.165 42.059 -0.094 0.000 0.892 519 L HN 0.333 nan 8.230 nan 0.000 0.431 520 A N -0.387 122.384 122.820 -0.082 0.000 1.892 520 A HA -0.333 3.994 4.320 0.012 0.000 0.218 520 A C 2.469 180.022 177.584 -0.051 0.000 1.188 520 A CA 2.306 54.303 52.037 -0.067 0.000 0.631 520 A CB -0.813 18.141 19.000 -0.077 0.000 0.822 520 A HN 0.542 nan 8.150 nan 0.000 0.447 521 K N -0.522 119.847 120.400 -0.053 0.000 2.074 521 K HA -0.201 4.126 4.320 0.012 0.000 0.209 521 K C 2.085 178.663 176.600 -0.038 0.000 1.048 521 K CA 2.145 58.405 56.287 -0.044 0.000 0.926 521 K CB -0.392 32.079 32.500 -0.047 0.000 0.713 521 K HN 0.679 nan 8.250 nan 0.000 0.444 522 T N -1.579 112.952 114.554 -0.039 0.000 2.962 522 T HA -0.055 4.302 4.350 0.012 0.000 0.270 522 T C 1.129 175.814 174.700 -0.026 0.000 1.088 522 T CA 0.922 63.003 62.100 -0.032 0.000 1.127 522 T CB -0.024 68.826 68.868 -0.031 0.000 0.883 522 T HN 0.193 nan 8.240 nan 0.000 0.493 523 K N 0.938 121.322 120.400 -0.027 0.000 2.681 523 K HA 0.438 4.766 4.320 0.012 0.000 0.211 523 K C 0.992 177.580 176.600 -0.020 0.000 1.075 523 K CA -0.022 56.252 56.287 -0.021 0.000 1.141 523 K CB 0.281 32.770 32.500 -0.019 0.000 0.896 523 K HN 0.397 nan 8.250 nan 0.000 0.470 524 G N 1.898 110.684 108.800 -0.022 0.000 2.283 524 G HA2 -0.301 3.667 3.960 0.012 0.000 0.280 524 G HA3 -0.301 3.667 3.960 0.012 0.000 0.280 524 G C -0.015 174.872 174.900 -0.021 0.000 1.029 524 G CA 0.757 45.845 45.100 -0.020 0.000 0.840 524 G HN 0.293 nan 8.290 nan 0.000 0.505 525 M N -0.619 118.965 119.600 -0.027 0.000 2.719 525 M HA 0.665 5.152 4.480 0.012 0.000 0.291 525 M C 0.091 176.369 176.300 -0.037 0.000 1.264 525 M CA -0.531 54.751 55.300 -0.030 0.000 0.811 525 M CB 2.603 35.183 32.600 -0.033 0.000 1.756 525 M HN 0.553 nan 8.290 nan 0.000 0.464 526 S N 1.012 116.689 115.700 -0.038 0.000 2.549 526 S HA 0.856 5.334 4.470 0.012 0.000 0.280 526 S C -1.595 172.975 174.600 -0.050 0.000 1.109 526 S CA -0.861 57.314 58.200 -0.042 0.000 0.905 526 S CB 2.230 65.411 63.200 -0.032 0.000 1.081 526 S HN 0.628 nan 8.310 nan 0.000 0.477 527 L N 2.332 123.518 121.223 -0.060 0.000 2.409 527 L HA 0.859 5.206 4.340 0.012 0.000 0.272 527 L C -0.309 176.516 176.870 -0.076 0.000 0.980 527 L CA 0.194 54.990 54.840 -0.073 0.000 0.826 527 L CB 1.803 43.803 42.059 -0.098 0.000 1.268 527 L HN 1.156 nan 8.230 nan 0.000 0.407 528 S N 2.621 118.255 115.700 -0.110 0.000 2.851 528 S HA 0.496 4.973 4.470 0.012 0.000 0.317 528 S C 0.498 174.877 174.600 -0.370 0.000 1.144 528 S CA -0.027 58.038 58.200 -0.225 0.000 0.862 528 S CB 1.027 64.121 63.200 -0.177 0.000 1.259 528 S HN 0.700 nan 8.310 nan 0.000 0.564 529 E N 0.365 120.087 120.200 -0.797 0.000 2.347 529 E HA -0.156 4.202 4.350 0.012 0.000 0.196 529 E C 0.938 177.254 176.600 -0.473 0.000 1.008 529 E CA 0.995 56.900 56.400 -0.825 0.000 0.852 529 E CB -0.496 28.401 29.700 -1.338 0.000 0.783 529 E HN 0.755 nan 8.360 nan 0.000 0.505 530 H N 1.320 120.269 119.070 -0.202 0.000 2.370 530 H HA 0.428 4.992 4.556 0.013 0.000 0.304 530 H C 1.142 176.426 175.328 -0.073 0.000 1.055 530 H CA 1.221 57.210 56.048 -0.099 0.000 1.373 530 H CB 0.553 30.264 29.762 -0.085 0.000 1.423 530 H HN 0.339 nan 8.280 nan 0.000 0.533 531 A N 0.168 123.007 122.820 0.031 0.000 2.490 531 A HA 0.396 4.723 4.320 0.012 0.000 0.292 531 A C -1.974 175.594 177.584 -0.026 0.000 1.047 531 A CA -0.705 51.332 52.037 0.001 0.000 0.632 531 A CB 0.589 19.601 19.000 0.021 0.000 1.323 531 A HN 0.084 nan 8.150 nan 0.000 0.448 532 L N 1.452 122.657 121.223 -0.029 0.000 2.307 532 L HA 0.848 5.195 4.340 0.012 0.000 0.284 532 L C 0.070 176.926 176.870 -0.023 0.000 1.023 532 L CA 0.623 55.440 54.840 -0.038 0.000 0.810 532 L CB 1.458 43.490 42.059 -0.045 0.000 1.231 532 L HN 1.374 nan 8.230 nan 0.000 0.423 533 S N 0.957 116.643 115.700 -0.024 0.000 2.638 533 S HA 0.692 5.170 4.470 0.012 0.000 0.274 533 S C -0.394 174.195 174.600 -0.018 0.000 1.157 533 S CA -0.332 57.858 58.200 -0.017 0.000 0.826 533 S CB 0.967 64.159 63.200 -0.013 0.000 1.139 533 S HN 0.861 nan 8.310 nan 0.000 0.474 534 T N -0.245 114.301 114.554 -0.014 0.000 2.898 534 T HA 0.604 4.962 4.350 0.012 0.000 0.301 534 T C 0.769 175.461 174.700 -0.015 0.000 1.049 534 T CA -0.169 61.923 62.100 -0.013 0.000 1.095 534 T CB 0.010 68.872 68.868 -0.009 0.000 0.976 534 T HN 1.468 nan 8.240 nan 0.000 0.539 535 A N 2.276 125.087 122.820 -0.016 0.000 2.586 535 A HA 0.396 4.723 4.320 0.012 0.000 0.231 535 A C 0.679 178.255 177.584 -0.013 0.000 1.055 535 A CA -0.590 51.438 52.037 -0.016 0.000 0.756 535 A CB -0.344 18.646 19.000 -0.016 0.000 0.988 535 A HN 0.896 nan 8.150 nan 0.000 0.509 536 V N 2.446 122.352 119.914 -0.013 0.000 2.843 536 V HA 0.109 4.236 4.120 0.012 0.000 0.305 536 V C 0.573 176.661 176.094 -0.009 0.000 1.065 536 V CA -0.266 62.027 62.300 -0.012 0.000 1.116 536 V CB 1.194 33.010 31.823 -0.011 0.000 0.968 536 V HN 0.583 nan 8.190 nan 0.000 0.487 537 V N 6.431 126.340 119.914 -0.008 0.000 2.488 537 V HA 0.350 4.477 4.120 0.012 0.000 0.277 537 V C 0.430 176.522 176.094 -0.004 0.000 1.046 537 V CA -0.259 62.038 62.300 -0.006 0.000 0.986 537 V CB 0.436 32.255 31.823 -0.006 0.000 0.989 537 V HN 0.806 nan 8.190 nan 0.000 0.475 538 R N 3.240 123.740 120.500 -0.000 0.000 2.778 538 R HA 0.487 4.834 4.340 0.012 0.000 0.277 538 R C -0.300 176.008 176.300 0.013 0.000 0.977 538 R CA -0.816 55.287 56.100 0.006 0.000 0.950 538 R CB 1.767 32.072 30.300 0.007 0.000 1.165 538 R HN 0.885 nan 8.270 nan 0.000 0.474 539 N N -0.776 117.938 118.700 0.024 0.000 2.531 539 N HA 0.155 4.902 4.740 0.012 0.000 0.301 539 N C 0.581 176.133 175.510 0.069 0.000 1.310 539 N CA -0.477 52.597 53.050 0.040 0.000 0.949 539 N CB -0.246 38.261 38.487 0.033 0.000 1.111 539 N HN 0.282 nan 8.380 nan 0.000 0.565 540 T N -1.034 113.589 114.554 0.114 0.000 2.708 540 T HA -0.124 4.233 4.350 0.012 0.000 0.266 540 T C 1.160 175.923 174.700 0.106 0.000 1.037 540 T CA 1.665 63.829 62.100 0.107 0.000 1.146 540 T CB -0.703 68.241 68.868 0.126 0.000 0.865 540 T HN 0.468 nan 8.240 nan 0.000 0.435 541 H N 0.572 119.638 119.070 -0.008 0.000 2.545 541 H HA 0.263 4.826 4.556 0.012 0.000 0.282 541 H C 1.851 177.173 175.328 -0.010 0.000 1.020 541 H CA 0.563 56.606 56.048 -0.008 0.000 1.243 541 H CB -0.568 29.190 29.762 -0.007 0.000 1.377 541 H HN 0.557 nan 8.280 nan 0.000 0.581 542 G N -1.042 107.823 108.800 0.109 0.000 2.157 542 G HA2 -0.291 3.677 3.960 0.012 0.000 0.239 542 G HA3 -0.291 3.677 3.960 0.012 0.000 0.239 542 G C 0.216 175.141 174.900 0.042 0.000 0.982 542 G CA 0.004 45.135 45.100 0.052 0.000 0.650 542 G HN 0.445 nan 8.290 nan 0.000 0.527 543 C N 0.920 120.250 119.300 0.050 0.000 2.605 543 C HA 0.712 5.179 4.460 0.012 0.000 0.404 543 C C 1.208 176.201 174.990 0.005 0.000 1.284 543 C CA 0.218 59.247 59.018 0.018 0.000 2.199 543 C CB 0.586 28.323 27.740 -0.005 0.000 2.647 543 C HN 0.979 nan 8.230 nan 0.000 0.604 544 K N 1.446 121.845 120.400 -0.002 0.000 2.278 544 K HA 0.500 4.828 4.320 0.012 0.000 0.289 544 K C 0.601 177.194 176.600 -0.011 0.000 1.080 544 K CA 0.566 56.850 56.287 -0.006 0.000 0.934 544 K CB -0.605 31.891 32.500 -0.007 0.000 1.093 544 K HN 0.962 nan 8.250 nan 0.000 0.459 545 V N 1.641 121.549 119.914 -0.010 0.000 2.379 545 V HA 0.352 4.480 4.120 0.012 0.000 0.245 545 V C 1.195 177.281 176.094 -0.013 0.000 1.044 545 V CA 2.150 64.442 62.300 -0.014 0.000 1.036 545 V CB -0.363 31.453 31.823 -0.012 0.000 0.664 545 V HN 0.928 nan 8.190 nan 0.000 0.453 546 G N -1.130 107.663 108.800 -0.011 0.000 2.695 546 G HA2 0.617 4.585 3.960 0.012 0.000 0.290 546 G HA3 0.617 4.585 3.960 0.012 0.000 0.290 546 G C -3.328 171.564 174.900 -0.012 0.000 1.410 546 G CA -0.685 44.408 45.100 -0.012 0.000 0.844 546 G HN 0.163 nan 8.290 nan 0.000 0.478 547 P HA 0.377 nan 4.420 nan 0.000 0.279 547 P C 0.519 177.811 177.300 -0.014 0.000 1.252 547 P CA -0.031 63.060 63.100 -0.016 0.000 0.811 547 P CB 1.718 33.406 31.700 -0.020 0.000 1.035 548 G N 1.158 109.949 108.800 -0.014 0.000 2.588 548 G HA2 0.337 4.304 3.960 0.012 0.000 0.278 548 G HA3 0.337 4.304 3.960 0.012 0.000 0.278 548 G C -0.476 174.417 174.900 -0.011 0.000 1.307 548 G CA -0.301 44.791 45.100 -0.012 0.000 1.016 548 G HN 0.497 nan 8.290 nan 0.000 0.503 549 R N -0.855 119.640 120.500 -0.009 0.000 2.338 549 R HA 0.438 4.786 4.340 0.012 0.000 0.317 549 R C -0.354 175.943 176.300 -0.006 0.000 0.968 549 R CA -0.577 55.519 56.100 -0.006 0.000 0.849 549 R CB 0.992 31.290 30.300 -0.004 0.000 1.128 549 R HN 0.228 nan 8.270 nan 0.000 0.448 550 V N 6.384 126.295 119.914 -0.004 0.000 2.655 550 V HA 0.105 4.232 4.120 0.012 0.000 0.300 550 V C 0.323 176.418 176.094 0.002 0.000 1.044 550 V CA 0.057 62.356 62.300 -0.002 0.000 1.095 550 V CB 0.634 32.458 31.823 0.002 0.000 0.952 550 V HN 0.586 nan 8.190 nan 0.000 0.485 551 L N 7.098 128.322 121.223 0.000 0.000 2.297 551 L HA 0.376 4.724 4.340 0.012 0.000 0.277 551 L C -2.316 174.557 176.870 0.006 0.000 1.040 551 L CA -1.804 53.038 54.840 0.003 0.000 0.867 551 L CB 1.075 43.133 42.059 -0.000 0.000 1.244 551 L HN 0.453 nan 8.230 nan 0.000 0.433 552 P HA -0.063 nan 4.420 nan 0.000 0.259 552 P C -0.272 177.036 177.300 0.015 0.000 1.163 552 P CA 0.467 63.577 63.100 0.016 0.000 0.760 552 P CB 0.301 32.017 31.700 0.025 0.000 0.762 553 T N 1.025 115.582 114.554 0.006 0.000 3.068 553 T HA 0.387 4.745 4.350 0.012 0.000 0.364 553 T C -2.332 172.361 174.700 -0.011 0.000 1.161 553 T CA -2.122 59.981 62.100 0.005 0.000 1.155 553 T CB 1.368 70.236 68.868 -0.001 0.000 1.060 553 T HN 0.031 nan 8.240 nan 0.000 0.513 554 P HA -0.002 nan 4.420 nan 0.000 0.217 554 P C 0.826 178.108 177.300 -0.030 0.000 1.150 554 P CA 1.161 64.248 63.100 -0.022 0.000 0.832 554 P CB 0.168 31.894 31.700 0.043 0.000 0.787 555 T N -5.469 109.092 114.554 0.011 0.000 2.883 555 T HA 0.333 4.691 4.350 0.012 0.000 0.296 555 T C 0.842 175.578 174.700 0.060 0.000 1.117 555 T CA -0.826 61.288 62.100 0.025 0.000 1.006 555 T CB 1.788 70.677 68.868 0.035 0.000 1.191 555 T HN -0.150 nan 8.240 nan 0.000 0.508 556 E N 0.582 120.843 120.200 0.102 0.000 2.070 556 E HA -0.182 4.175 4.350 0.012 0.000 0.197 556 E C 2.630 179.481 176.600 0.418 0.000 1.004 556 E CA 1.960 58.509 56.400 0.249 0.000 0.805 556 E CB -0.426 29.522 29.700 0.413 0.000 0.744 556 E HN 0.820 nan 8.360 nan 0.000 0.451 557 K N 1.438 122.036 120.400 0.331 0.000 2.173 557 K HA -0.254 4.073 4.320 0.012 0.000 0.207 557 K C 1.546 178.302 176.600 0.261 0.000 1.046 557 K CA 2.140 58.599 56.287 0.286 0.000 0.929 557 K CB -0.870 31.591 32.500 -0.064 0.000 0.720 557 K HN 0.161 nan 8.250 nan 0.000 0.453 558 D N -0.086 120.411 120.400 0.162 0.000 2.224 558 D HA -0.052 4.596 4.640 0.012 0.000 0.205 558 D C 1.906 178.269 176.300 0.105 0.000 0.965 558 D CA 1.335 55.401 54.000 0.109 0.000 0.852 558 D CB 0.174 41.011 40.800 0.062 0.000 0.947 558 D HN 0.284 nan 8.370 nan 0.000 0.494 559 V N 0.627 120.603 119.914 0.102 0.000 2.379 559 V HA -0.185 3.942 4.120 0.012 0.000 0.245 559 V C 2.122 178.210 176.094 -0.010 0.000 1.044 559 V CA 1.170 63.464 62.300 -0.010 0.000 1.036 559 V CB -0.613 31.136 31.823 -0.124 0.000 0.664 559 V HN 0.045 nan 8.190 nan 0.000 0.453 560 F N 0.518 120.526 119.950 0.096 0.000 2.102 560 F HA -0.140 4.393 4.527 0.011 0.000 0.298 560 F C 2.652 178.495 175.800 0.070 0.000 1.105 560 F CA 2.121 60.180 58.000 0.097 0.000 1.239 560 F CB -0.500 38.597 39.000 0.162 0.000 0.991 560 F HN -0.031 nan 8.300 nan 0.000 0.474 561 R N 0.979 121.644 120.500 0.276 0.000 2.094 561 R HA -0.203 4.144 4.340 0.012 0.000 0.239 561 R C 2.107 178.467 176.300 0.100 0.000 1.137 561 R CA 1.897 58.092 56.100 0.158 0.000 0.943 561 R CB -0.747 29.625 30.300 0.119 0.000 0.850 561 R HN 0.317 nan 8.270 nan 0.000 0.433 562 L N 0.641 121.908 121.223 0.075 0.000 2.191 562 L HA -0.132 4.215 4.340 0.012 0.000 0.212 562 L C 2.216 179.103 176.870 0.028 0.000 1.103 562 L CA 0.759 55.623 54.840 0.040 0.000 0.769 562 L CB -0.172 41.901 42.059 0.023 0.000 0.908 562 L HN 0.328 nan 8.230 nan 0.000 0.438 563 L N -0.405 120.837 121.223 0.031 0.000 2.554 563 L HA 0.114 4.462 4.340 0.012 0.000 0.226 563 L C 1.179 178.073 176.870 0.040 0.000 1.137 563 L CA 0.418 55.264 54.840 0.010 0.000 0.863 563 L CB -0.326 41.714 42.059 -0.031 0.000 0.985 563 L HN 0.459 nan 8.230 nan 0.000 0.451 564 G N 1.118 109.960 108.800 0.070 0.000 2.291 564 G HA2 -0.243 3.724 3.960 0.012 0.000 0.271 564 G HA3 -0.243 3.724 3.960 0.012 0.000 0.271 564 G C -0.328 174.630 174.900 0.096 0.000 1.099 564 G CA -0.074 45.069 45.100 0.071 0.000 0.919 564 G HN 0.229 nan 8.290 nan 0.000 0.496 565 L N -1.073 120.247 121.223 0.161 0.000 2.371 565 L HA 0.600 4.947 4.340 0.012 0.000 0.262 565 L C -2.375 174.614 176.870 0.198 0.000 1.006 565 L CA -2.571 52.389 54.840 0.201 0.000 0.818 565 L CB 2.399 44.648 42.059 0.317 0.000 1.354 565 L HN -0.113 nan 8.230 nan 0.000 0.415 566 P HA 0.090 nan 4.420 nan 0.000 0.282 566 P C -1.100 176.103 177.300 -0.162 0.000 1.262 566 P CA -0.225 62.886 63.100 0.019 0.000 0.773 566 P CB 0.227 31.930 31.700 0.005 0.000 0.879 567 Y N 4.093 124.144 120.300 -0.416 0.000 2.802 567 Y HA -0.062 4.496 4.550 0.014 0.000 0.333 567 Y C 0.617 176.039 175.900 -0.795 0.000 1.244 567 Y CA 0.244 57.734 58.100 -1.015 0.000 1.558 567 Y CB 0.310 38.445 38.460 -0.543 0.000 1.233 567 Y HN 0.269 nan 8.280 nan 0.000 0.547 568 R N 6.002 125.500 120.500 -1.670 0.000 2.255 568 R HA 0.163 4.510 4.340 0.012 0.000 0.326 568 R C -0.495 175.179 176.300 -1.042 0.000 0.986 568 R CA -0.793 54.775 56.100 -0.887 0.000 0.847 568 R CB 0.607 30.688 30.300 -0.365 0.000 1.111 568 R HN 0.715 nan 8.270 nan 0.000 0.452 569 E N 4.708 124.540 120.200 -0.613 0.000 2.442 569 E HA -0.041 4.316 4.350 0.012 0.000 0.262 569 E C -1.774 174.633 176.600 -0.322 0.000 1.004 569 E CA -1.457 54.732 56.400 -0.352 0.000 0.928 569 E CB 0.698 30.326 29.700 -0.121 0.000 0.937 569 E HN 0.476 nan 8.360 nan 0.000 0.446 570 P HA -0.205 nan 4.420 nan 0.000 0.217 570 P C 0.892 178.078 177.300 -0.190 0.000 1.151 570 P CA 2.087 65.069 63.100 -0.197 0.000 0.849 570 P CB 0.155 31.805 31.700 -0.083 0.000 0.787 571 A N -0.405 122.332 122.820 -0.139 0.000 2.225 571 A HA -0.143 4.185 4.320 0.012 0.000 0.215 571 A C 1.527 179.038 177.584 -0.122 0.000 1.164 571 A CA 1.274 53.244 52.037 -0.113 0.000 0.710 571 A CB -0.682 18.268 19.000 -0.083 0.000 0.780 571 A HN 0.146 nan 8.150 nan 0.000 0.473 572 E N -0.533 119.563 120.200 -0.174 0.000 2.538 572 E HA 0.076 4.434 4.350 0.012 0.000 0.207 572 E C 0.078 176.553 176.600 -0.208 0.000 1.002 572 E CA -0.023 56.284 56.400 -0.155 0.000 0.952 572 E CB 0.190 29.800 29.700 -0.149 0.000 1.031 572 E HN 0.594 nan 8.360 nan 0.000 0.476 573 R N 1.248 121.553 120.500 -0.325 0.000 3.782 573 R HA 0.159 4.506 4.340 0.012 0.000 0.291 573 R C 0.165 176.371 176.300 -0.158 0.000 1.539 573 R CA -0.104 55.691 56.100 -0.509 0.000 1.345 573 R CB 0.249 29.931 30.300 -1.030 0.000 1.408 573 R HN -0.084 nan 8.270 nan 0.000 0.654 574 D N 0.288 120.670 120.400 -0.030 0.000 2.216 574 D HA -0.060 4.587 4.640 0.012 0.000 0.208 574 D C 0.806 177.194 176.300 0.146 0.000 0.960 574 D CA 1.033 55.064 54.000 0.051 0.000 0.861 574 D CB 0.332 41.149 40.800 0.030 0.000 0.985 574 D HN 0.374 nan 8.370 nan 0.000 0.493 575 W N 0.000 121.391 121.300 0.152 0.000 2.388 575 W HA 0.000 4.667 4.660 0.012 0.000 0.303 575 W CA 0.000 57.442 57.345 0.161 0.000 1.226 575 W CB 0.000 29.482 29.460 0.037 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535