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 2pfp_1_A 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 THGAKVGPGR 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 0.000 174.692 174.700 -0.014 0.000 1.109 250 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 250 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 251 N N 1.421 120.110 118.700 -0.017 0.000 2.423 251 N HA 0.388 5.126 4.740 -0.004 0.000 0.275 251 N C 0.629 176.128 175.510 -0.017 0.000 1.283 251 N CA 1.267 54.307 53.050 -0.017 0.000 0.932 251 N CB -0.071 38.404 38.487 -0.021 0.000 1.185 251 N HN 0.656 nan 8.380 nan 0.000 0.483 252 H N 2.416 121.481 119.070 -0.008 0.000 2.577 252 H HA 0.328 4.882 4.556 -0.004 0.000 0.306 252 H C -0.173 175.159 175.328 0.007 0.000 1.109 252 H CA -0.553 55.493 56.048 -0.002 0.000 1.063 252 H CB -0.443 29.321 29.762 0.004 0.000 1.535 252 H HN 0.676 nan 8.280 nan 0.000 0.532 253 N N -0.198 118.502 118.700 -0.000 0.000 2.527 253 N HA 0.050 4.788 4.740 -0.004 0.000 0.279 253 N C 1.761 177.273 175.510 0.003 0.000 1.571 253 N CA 0.777 53.838 53.050 0.018 0.000 0.858 253 N CB 0.138 38.641 38.487 0.026 0.000 1.422 253 N HN 0.415 nan 8.380 nan 0.000 0.491 254 L N -0.024 121.165 121.223 -0.057 0.000 2.042 254 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 254 L C 2.188 179.002 176.870 -0.093 0.000 1.076 254 L CA 1.854 56.627 54.840 -0.111 0.000 0.749 254 L CB -1.542 40.389 42.059 -0.213 0.000 0.893 254 L HN 0.353 nan 8.230 nan 0.000 0.432 255 H N -0.799 118.285 119.070 0.023 0.000 2.545 255 H HA 0.023 4.576 4.556 -0.004 0.000 0.282 255 H C 2.081 177.433 175.328 0.040 0.000 1.020 255 H CA 1.456 57.521 56.048 0.028 0.000 1.243 255 H CB 0.363 30.139 29.762 0.024 0.000 1.377 255 H HN 0.543 nan 8.280 nan 0.000 0.581 256 I N -0.017 120.634 120.570 0.136 0.000 2.681 256 I HA -0.133 4.035 4.170 -0.004 0.000 0.247 256 I C 2.666 178.841 176.117 0.096 0.000 1.091 256 I CA 1.271 62.638 61.300 0.110 0.000 1.442 256 I CB -1.195 36.857 38.000 0.086 0.000 1.219 256 I HN 0.216 nan 8.210 nan 0.000 0.451 257 T N 0.049 114.646 114.554 0.071 0.000 2.720 257 T HA -0.204 4.143 4.350 -0.004 0.000 0.268 257 T C 1.951 176.693 174.700 0.071 0.000 1.037 257 T CA 2.128 64.269 62.100 0.069 0.000 1.144 257 T CB -0.918 67.976 68.868 0.043 0.000 0.864 257 T HN 0.381 nan 8.240 nan 0.000 0.444 258 E N 1.864 122.096 120.200 0.053 0.000 2.171 258 E HA -0.127 4.220 4.350 -0.004 0.000 0.197 258 E C 2.305 178.946 176.600 0.067 0.000 0.997 258 E CA 2.511 58.940 56.400 0.048 0.000 0.810 258 E CB -1.442 28.279 29.700 0.036 0.000 0.738 258 E HN 0.985 nan 8.360 nan 0.000 0.467 259 K N 0.212 120.667 120.400 0.092 0.000 2.137 259 K HA 0.357 4.675 4.320 -0.004 0.000 0.202 259 K C 2.323 178.987 176.600 0.107 0.000 1.052 259 K CA 0.958 57.306 56.287 0.101 0.000 0.961 259 K CB -0.426 32.148 32.500 0.125 0.000 0.741 259 K HN 0.439 nan 8.250 nan 0.000 0.452 260 L N 0.398 121.704 121.223 0.138 0.000 2.109 260 L HA -0.071 4.266 4.340 -0.004 0.000 0.207 260 L C 2.607 179.572 176.870 0.158 0.000 1.086 260 L CA 1.160 56.127 54.840 0.213 0.000 0.760 260 L CB -0.275 41.939 42.059 0.258 0.000 0.910 260 L HN 0.452 nan 8.230 nan 0.000 0.437 261 E N -0.133 120.132 120.200 0.108 0.000 2.160 261 E HA -0.185 4.163 4.350 -0.004 0.000 0.195 261 E C 2.243 178.857 176.600 0.023 0.000 0.991 261 E CA 1.140 57.582 56.400 0.071 0.000 0.810 261 E CB 0.004 29.736 29.700 0.054 0.000 0.742 261 E HN 0.280 nan 8.360 nan 0.000 0.466 262 V N 0.932 120.852 119.914 0.011 0.000 2.307 262 V HA -0.219 3.899 4.120 -0.004 0.000 0.245 262 V C 2.173 178.209 176.094 -0.096 0.000 1.045 262 V CA 1.138 63.420 62.300 -0.029 0.000 1.024 262 V CB -0.294 31.519 31.823 -0.016 0.000 0.651 262 V HN 0.227 nan 8.190 nan 0.000 0.449 263 L N 0.527 121.679 121.223 -0.117 0.000 2.141 263 L HA -0.029 4.309 4.340 -0.004 0.000 0.209 263 L C 2.447 179.093 176.870 -0.374 0.000 1.094 263 L CA 2.089 56.753 54.840 -0.293 0.000 0.763 263 L CB -0.987 40.927 42.059 -0.241 0.000 0.908 263 L HN 0.259 nan 8.230 nan 0.000 0.437 264 A N -0.474 122.221 122.820 -0.208 0.000 1.873 264 A HA -0.175 4.142 4.320 -0.004 0.000 0.215 264 A C 2.571 180.135 177.584 -0.033 0.000 1.186 264 A CA 2.277 54.262 52.037 -0.087 0.000 0.616 264 A CB -0.830 18.216 19.000 0.077 0.000 0.823 264 A HN 0.370 nan 8.150 nan 0.000 0.442 265 K N -0.411 119.961 120.400 -0.047 0.000 2.097 265 K HA 0.187 4.504 4.320 -0.004 0.000 0.206 265 K C 2.374 178.929 176.600 -0.075 0.000 1.049 265 K CA 1.898 58.162 56.287 -0.038 0.000 0.933 265 K CB -1.416 31.066 32.500 -0.030 0.000 0.717 265 K HN 0.879 nan 8.250 nan 0.000 0.442 266 A N 0.152 122.880 122.820 -0.154 0.000 1.865 266 A HA -0.073 4.244 4.320 -0.004 0.000 0.217 266 A C 2.364 179.835 177.584 -0.190 0.000 1.191 266 A CA 1.789 53.693 52.037 -0.223 0.000 0.623 266 A CB -0.722 18.059 19.000 -0.366 0.000 0.826 266 A HN 0.620 nan 8.150 nan 0.000 0.444 267 Y N 0.033 120.247 120.300 -0.144 0.000 2.224 267 Y HA -0.140 4.405 4.550 -0.008 0.000 0.289 267 Y C 3.179 179.021 175.900 -0.096 0.000 1.146 267 Y CA 1.092 59.118 58.100 -0.124 0.000 1.182 267 Y CB -0.791 37.577 38.460 -0.155 0.000 0.983 267 Y HN 0.356 nan 8.280 nan 0.000 0.524 268 S N -0.222 115.519 115.700 0.067 0.000 2.356 268 S HA -0.160 4.308 4.470 -0.004 0.000 0.223 268 S C 2.269 176.858 174.600 -0.019 0.000 1.032 268 S CA 1.645 59.850 58.200 0.009 0.000 1.005 268 S CB -0.841 62.360 63.200 0.002 0.000 0.867 268 S HN 0.330 nan 8.310 nan 0.000 0.449 269 V N -0.013 119.886 119.914 -0.025 0.000 2.626 269 V HA -0.044 4.074 4.120 -0.004 0.000 0.252 269 V C 1.907 177.978 176.094 -0.037 0.000 1.067 269 V CA 1.740 64.023 62.300 -0.029 0.000 1.081 269 V CB -1.122 30.682 31.823 -0.033 0.000 0.686 269 V HN 0.497 nan 8.190 nan 0.000 0.468 270 Q N 0.928 120.705 119.800 -0.037 0.000 2.482 270 Q HA 0.284 4.621 4.340 -0.004 0.000 0.209 270 Q C 1.795 177.781 176.000 -0.023 0.000 0.961 270 Q CA 0.687 56.468 55.803 -0.035 0.000 0.945 270 Q CB 0.232 28.955 28.738 -0.026 0.000 1.012 270 Q HN 0.947 nan 8.270 nan 0.000 0.515 271 G N 1.339 110.119 108.800 -0.033 0.000 2.175 271 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.244 271 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.244 271 G C 0.050 174.905 174.900 -0.075 0.000 0.982 271 G CA 0.162 45.224 45.100 -0.063 0.000 0.641 271 G HN 0.381 nan 8.290 nan 0.000 0.527 272 D N 1.021 121.409 120.400 -0.020 0.000 2.688 272 D HA 0.204 4.842 4.640 -0.004 0.000 0.228 272 D C 1.618 177.864 176.300 -0.090 0.000 1.116 272 D CA 0.128 54.110 54.000 -0.030 0.000 1.023 272 D CB -0.040 40.783 40.800 0.038 0.000 1.100 272 D HN 0.519 nan 8.370 nan 0.000 0.487 273 K N 1.213 121.476 120.400 -0.229 0.000 2.020 273 K HA -0.197 4.121 4.320 -0.004 0.000 0.212 273 K C 1.557 177.989 176.600 -0.280 0.000 1.050 273 K CA 1.448 57.511 56.287 -0.373 0.000 0.929 273 K CB -0.072 31.996 32.500 -0.720 0.000 0.714 273 K HN 0.401 nan 8.250 nan 0.000 0.443 274 W N 0.512 121.805 121.300 -0.012 0.000 2.388 274 W HA -0.057 4.602 4.660 -0.002 0.000 0.294 274 W C 2.554 179.062 176.519 -0.018 0.000 1.212 274 W CA 0.458 57.794 57.345 -0.014 0.000 1.271 274 W CB -0.095 29.352 29.460 -0.022 0.000 1.126 274 W HN 0.165 nan 8.180 nan 0.000 0.535 275 R N 0.893 121.474 120.500 0.136 0.000 2.092 275 R HA -0.119 4.218 4.340 -0.004 0.000 0.231 275 R C 2.265 178.627 176.300 0.104 0.000 1.119 275 R CA 1.571 57.680 56.100 0.016 0.000 0.970 275 R CB -0.505 29.618 30.300 -0.295 0.000 0.864 275 R HN 0.121 nan 8.270 nan 0.000 0.440 276 A N 1.150 124.010 122.820 0.067 0.000 1.933 276 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 276 A C 2.012 179.710 177.584 0.189 0.000 1.175 276 A CA 1.190 53.310 52.037 0.137 0.000 0.628 276 A CB -0.570 18.475 19.000 0.075 0.000 0.814 276 A HN 0.390 nan 8.150 nan 0.000 0.444 277 L N 0.283 121.609 121.223 0.172 0.000 2.012 277 L HA -0.055 4.283 4.340 -0.004 0.000 0.210 277 L C 2.382 179.369 176.870 0.196 0.000 1.073 277 L CA 2.469 57.428 54.840 0.198 0.000 0.748 277 L CB -1.197 41.035 42.059 0.287 0.000 0.891 277 L HN 0.297 nan 8.230 nan 0.000 0.431 278 G N -1.528 107.385 108.800 0.189 0.000 2.476 278 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.218 278 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.218 278 G C 1.447 176.404 174.900 0.095 0.000 1.164 278 G CA 1.281 46.448 45.100 0.112 0.000 0.768 278 G HN 0.496 nan 8.290 nan 0.000 0.560 279 Y N 1.284 121.623 120.300 0.065 0.000 2.181 279 Y HA 0.034 4.582 4.550 -0.003 0.000 0.288 279 Y C 3.179 179.125 175.900 0.078 0.000 1.146 279 Y CA 0.932 59.080 58.100 0.080 0.000 1.164 279 Y CB -0.444 38.087 38.460 0.117 0.000 0.982 279 Y HN 0.273 nan 8.280 nan 0.000 0.515 280 A N 0.279 123.247 122.820 0.245 0.000 1.883 280 A HA -0.258 4.059 4.320 -0.004 0.000 0.217 280 A C 2.187 179.848 177.584 0.129 0.000 1.186 280 A CA 2.139 54.279 52.037 0.171 0.000 0.624 280 A CB -0.537 18.562 19.000 0.165 0.000 0.822 280 A HN 0.433 nan 8.150 nan 0.000 0.444 281 K N -0.518 119.960 120.400 0.130 0.000 2.097 281 K HA 0.022 4.339 4.320 -0.004 0.000 0.205 281 K C 2.341 178.971 176.600 0.050 0.000 1.050 281 K CA 0.957 57.307 56.287 0.104 0.000 0.938 281 K CB -0.300 32.272 32.500 0.120 0.000 0.718 281 K HN 0.444 nan 8.250 nan 0.000 0.442 282 A N 1.718 124.557 122.820 0.032 0.000 1.877 282 A HA -0.143 4.175 4.320 -0.004 0.000 0.216 282 A C 2.133 179.728 177.584 0.019 0.000 1.186 282 A CA 1.269 53.304 52.037 -0.004 0.000 0.620 282 A CB -0.607 18.353 19.000 -0.067 0.000 0.822 282 A HN 0.159 nan 8.150 nan 0.000 0.443 283 I N 0.052 120.654 120.570 0.054 0.000 2.286 283 I HA -0.262 3.905 4.170 -0.004 0.000 0.248 283 I C 2.512 178.647 176.117 0.030 0.000 1.115 283 I CA 1.390 62.726 61.300 0.060 0.000 1.392 283 I CB -0.444 37.613 38.000 0.096 0.000 1.065 283 I HN 0.443 nan 8.210 nan 0.000 0.418 284 N N 1.450 120.161 118.700 0.019 0.000 2.120 284 N HA -0.165 4.573 4.740 -0.004 0.000 0.188 284 N C 1.908 177.406 175.510 -0.020 0.000 1.024 284 N CA 1.774 54.812 53.050 -0.019 0.000 0.852 284 N CB 0.031 38.481 38.487 -0.061 0.000 1.003 284 N HN 0.343 nan 8.380 nan 0.000 0.424 285 A N 1.795 124.610 122.820 -0.008 0.000 1.865 285 A HA -0.073 4.245 4.320 -0.004 0.000 0.217 285 A C 2.417 179.997 177.584 -0.006 0.000 1.191 285 A CA 1.030 53.062 52.037 -0.008 0.000 0.623 285 A CB -0.982 18.014 19.000 -0.006 0.000 0.826 285 A HN 0.368 nan 8.150 nan 0.000 0.444 286 L N -1.024 120.200 121.223 0.001 0.000 2.447 286 L HA -0.170 4.167 4.340 -0.004 0.000 0.225 286 L C 1.832 178.703 176.870 0.003 0.000 1.148 286 L CA 1.257 56.100 54.840 0.006 0.000 0.808 286 L CB -0.356 41.714 42.059 0.018 0.000 0.928 286 L HN 0.397 nan 8.230 nan 0.000 0.448 287 K N -0.949 119.449 120.400 -0.003 0.000 2.358 287 K HA 0.177 4.494 4.320 -0.004 0.000 0.197 287 K C 1.803 178.395 176.600 -0.013 0.000 1.025 287 K CA 0.595 56.877 56.287 -0.008 0.000 1.104 287 K CB 0.483 32.976 32.500 -0.010 0.000 0.855 287 K HN 0.263 nan 8.250 nan 0.000 0.531 288 S N 0.478 116.170 115.700 -0.012 0.000 2.520 288 S HA 0.168 4.636 4.470 -0.004 0.000 0.219 288 S C 0.781 175.376 174.600 -0.008 0.000 1.028 288 S CA -0.498 57.694 58.200 -0.013 0.000 0.921 288 S CB 0.074 63.265 63.200 -0.015 0.000 0.844 288 S HN 0.213 nan 8.310 nan 0.000 0.495 289 F N 2.386 122.332 119.950 -0.006 0.000 2.600 289 F HA 0.511 5.036 4.527 -0.004 0.000 0.345 289 F C 1.490 177.288 175.800 -0.003 0.000 1.271 289 F CA 0.153 58.151 58.000 -0.004 0.000 1.138 289 F CB -2.276 36.722 39.000 -0.004 0.000 1.449 289 F HN 0.694 nan 8.300 nan 0.000 0.645 290 H N 1.126 120.194 119.070 -0.003 0.000 2.414 290 H HA -0.191 4.363 4.556 -0.004 0.000 0.290 290 H C 1.536 176.864 175.328 0.000 0.000 1.125 290 H CA 2.240 58.287 56.048 -0.003 0.000 1.207 290 H CB -0.286 29.474 29.762 -0.003 0.000 1.356 290 H HN 0.745 nan 8.280 nan 0.000 0.494 291 K N 1.168 121.569 120.400 0.002 0.000 2.156 291 K HA 0.317 4.634 4.320 -0.004 0.000 0.271 291 K C -3.101 173.504 176.600 0.009 0.000 0.995 291 K CA -1.923 54.368 56.287 0.005 0.000 0.890 291 K CB 1.483 33.985 32.500 0.004 0.000 1.073 291 K HN 0.179 nan 8.250 nan 0.000 0.454 292 P HA 0.046 nan 4.420 nan 0.000 0.275 292 P C -0.551 176.762 177.300 0.022 0.000 1.276 292 P CA -0.179 62.934 63.100 0.021 0.000 0.782 292 P CB 0.794 32.511 31.700 0.028 0.000 0.851 293 V N 2.743 122.669 119.914 0.020 0.000 2.790 293 V HA 0.152 4.269 4.120 -0.004 0.000 0.304 293 V C 1.455 177.566 176.094 0.028 0.000 1.142 293 V CA 1.849 64.160 62.300 0.019 0.000 1.282 293 V CB -0.894 30.940 31.823 0.018 0.000 0.877 293 V HN 0.752 nan 8.190 nan 0.000 0.504 294 T N 2.055 116.625 114.554 0.026 0.000 2.975 294 T HA 0.553 4.900 4.350 -0.004 0.000 0.261 294 T C 0.836 175.561 174.700 0.042 0.000 0.984 294 T CA 0.891 63.011 62.100 0.032 0.000 0.911 294 T CB 0.168 69.052 68.868 0.026 0.000 1.127 294 T HN 1.292 nan 8.240 nan 0.000 0.514 295 S N -1.363 114.363 115.700 0.044 0.000 2.599 295 S HA 0.510 4.978 4.470 -0.004 0.000 0.287 295 S C 0.345 174.999 174.600 0.091 0.000 1.105 295 S CA -0.514 57.727 58.200 0.068 0.000 0.899 295 S CB 1.044 64.274 63.200 0.050 0.000 1.100 295 S HN 0.295 nan 8.310 nan 0.000 0.482 296 Y N 2.527 122.830 120.300 0.005 0.000 2.421 296 Y HA 0.028 4.575 4.550 -0.005 0.000 0.292 296 Y C 2.381 178.281 175.900 0.000 0.000 1.136 296 Y CA 2.710 60.812 58.100 0.003 0.000 1.255 296 Y CB -0.662 37.800 38.460 0.003 0.000 0.991 296 Y HN 0.774 nan 8.280 nan 0.000 0.552 297 Q N 0.377 120.134 119.800 -0.072 0.000 2.123 297 Q HA 0.021 4.359 4.340 -0.004 0.000 0.196 297 Q C 2.182 178.111 176.000 -0.119 0.000 0.958 297 Q CA 1.661 57.378 55.803 -0.143 0.000 0.841 297 Q CB -1.480 27.240 28.738 -0.030 0.000 0.915 297 Q HN 0.688 nan 8.270 nan 0.000 0.455 298 E N 0.730 120.897 120.200 -0.056 0.000 2.160 298 E HA 0.067 4.414 4.350 -0.004 0.000 0.195 298 E C 2.322 178.885 176.600 -0.061 0.000 0.991 298 E CA 2.142 58.517 56.400 -0.042 0.000 0.810 298 E CB -0.918 28.775 29.700 -0.012 0.000 0.742 298 E HN 0.983 nan 8.360 nan 0.000 0.466 299 A N 0.186 122.954 122.820 -0.087 0.000 1.832 299 A HA -0.063 4.255 4.320 -0.004 0.000 0.214 299 A C 2.662 180.167 177.584 -0.133 0.000 1.204 299 A CA 1.497 53.478 52.037 -0.093 0.000 0.606 299 A CB -1.019 17.930 19.000 -0.085 0.000 0.849 299 A HN 0.684 nan 8.150 nan 0.000 0.445 300 C N 0.168 119.330 119.300 -0.230 0.000 2.398 300 C HA -0.117 4.340 4.460 -0.004 0.000 0.279 300 C C 3.033 177.945 174.990 -0.131 0.000 1.250 300 C CA 1.386 60.274 59.018 -0.217 0.000 1.786 300 C CB -1.572 25.978 27.740 -0.316 0.000 2.018 300 C HN 0.593 nan 8.230 nan 0.000 0.494 301 S N 0.280 115.914 115.700 -0.110 0.000 2.507 301 S HA 0.079 4.546 4.470 -0.004 0.000 0.235 301 S C 0.586 175.155 174.600 -0.053 0.000 0.988 301 S CA 0.650 58.808 58.200 -0.070 0.000 0.944 301 S CB -0.368 62.798 63.200 -0.056 0.000 0.762 301 S HN 0.603 nan 8.310 nan 0.000 0.526 302 I N 2.558 123.095 120.570 -0.056 0.000 2.342 302 I HA 0.261 4.429 4.170 -0.004 0.000 0.291 302 I C -2.644 173.451 176.117 -0.037 0.000 1.010 302 I CA -2.728 58.549 61.300 -0.039 0.000 1.308 302 I CB 0.980 38.960 38.000 -0.034 0.000 1.400 302 I HN -0.211 nan 8.210 nan 0.000 0.488 303 P HA 0.074 nan 4.420 nan 0.000 0.263 303 P C 0.780 178.071 177.300 -0.015 0.000 1.195 303 P CA 0.646 63.735 63.100 -0.019 0.000 0.762 303 P CB 0.618 32.313 31.700 -0.008 0.000 0.799 304 G N 2.598 111.386 108.800 -0.019 0.000 2.179 304 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.220 304 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.220 304 G C -0.016 174.861 174.900 -0.038 0.000 0.990 304 G CA -0.429 44.662 45.100 -0.015 0.000 0.646 304 G HN 0.483 nan 8.290 nan 0.000 0.517 305 I N 1.210 121.750 120.570 -0.050 0.000 2.436 305 I HA 0.642 4.810 4.170 -0.004 0.000 0.289 305 I C 0.858 176.927 176.117 -0.080 0.000 1.010 305 I CA -0.465 60.793 61.300 -0.069 0.000 1.098 305 I CB 1.826 39.786 38.000 -0.065 0.000 1.266 305 I HN 0.162 nan 8.210 nan 0.000 0.434 306 G N 2.776 111.526 108.800 -0.082 0.000 2.887 306 G HA2 0.524 4.482 3.960 -0.004 0.000 0.277 306 G HA3 0.524 4.482 3.960 -0.004 0.000 0.277 306 G C 0.712 175.571 174.900 -0.068 0.000 1.346 306 G CA 0.177 45.232 45.100 -0.075 0.000 1.058 306 G HN 0.581 nan 8.290 nan 0.000 0.535 307 K N -0.372 120.010 120.400 -0.031 0.000 2.026 307 K HA -0.082 4.236 4.320 -0.004 0.000 0.208 307 K C 2.381 179.059 176.600 0.129 0.000 1.048 307 K CA 2.010 58.338 56.287 0.067 0.000 0.929 307 K CB -0.828 31.748 32.500 0.126 0.000 0.713 307 K HN 0.557 nan 8.250 nan 0.000 0.439 308 R N -1.005 119.529 120.500 0.057 0.000 2.083 308 R HA -0.084 4.254 4.340 -0.004 0.000 0.237 308 R C 2.602 178.916 176.300 0.023 0.000 1.137 308 R CA 1.821 57.947 56.100 0.043 0.000 0.951 308 R CB -0.432 29.873 30.300 0.008 0.000 0.851 308 R HN 0.451 nan 8.270 nan 0.000 0.434 309 M N 0.633 120.209 119.600 -0.040 0.000 2.086 309 M HA -0.081 4.396 4.480 -0.004 0.000 0.261 309 M C 2.223 178.526 176.300 0.005 0.000 1.067 309 M CA 1.875 57.127 55.300 -0.081 0.000 1.116 309 M CB -0.357 32.157 32.600 -0.143 0.000 1.348 309 M HN 0.190 nan 8.290 nan 0.000 0.407 310 A N -0.326 122.511 122.820 0.029 0.000 1.883 310 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 310 A C 1.991 179.710 177.584 0.225 0.000 1.186 310 A CA 2.193 54.282 52.037 0.086 0.000 0.624 310 A CB -1.051 17.916 19.000 -0.054 0.000 0.822 310 A HN 0.664 nan 8.150 nan 0.000 0.444 311 E N -0.469 119.902 120.200 0.285 0.000 2.065 311 E HA -0.266 4.082 4.350 -0.004 0.000 0.201 311 E C 2.346 179.006 176.600 0.100 0.000 1.016 311 E CA 2.158 58.662 56.400 0.173 0.000 0.818 311 E CB -0.285 29.477 29.700 0.103 0.000 0.749 311 E HN 0.665 nan 8.360 nan 0.000 0.453 312 K N 0.865 121.320 120.400 0.092 0.000 2.432 312 K HA 0.012 4.329 4.320 -0.004 0.000 0.196 312 K C 1.660 178.311 176.600 0.086 0.000 1.038 312 K CA 0.852 57.188 56.287 0.083 0.000 0.986 312 K CB -0.578 31.982 32.500 0.101 0.000 0.782 312 K HN 0.143 nan 8.250 nan 0.000 0.485 313 I N -0.284 120.340 120.570 0.090 0.000 2.617 313 I HA -0.102 4.065 4.170 -0.004 0.000 0.256 313 I C 1.834 178.002 176.117 0.084 0.000 1.167 313 I CA 0.558 61.908 61.300 0.084 0.000 1.469 313 I CB -0.051 37.993 38.000 0.074 0.000 1.098 313 I HN 0.153 nan 8.210 nan 0.000 0.436 314 I N 0.877 121.502 120.570 0.092 0.000 2.193 314 I HA -0.254 3.913 4.170 -0.004 0.000 0.240 314 I C 2.568 178.715 176.117 0.051 0.000 1.084 314 I CA 1.439 62.783 61.300 0.074 0.000 1.365 314 I CB -0.538 37.501 38.000 0.064 0.000 1.064 314 I HN 0.194 nan 8.210 nan 0.000 0.410 315 E N 0.771 120.998 120.200 0.045 0.000 2.219 315 E HA -0.230 4.118 4.350 -0.004 0.000 0.198 315 E C 2.170 178.800 176.600 0.051 0.000 0.998 315 E CA 1.311 57.733 56.400 0.036 0.000 0.818 315 E CB -0.083 29.633 29.700 0.027 0.000 0.741 315 E HN 0.519 nan 8.360 nan 0.000 0.477 316 I N 0.252 120.861 120.570 0.065 0.000 2.716 316 I HA -0.137 4.030 4.170 -0.004 0.000 0.259 316 I C 2.706 178.858 176.117 0.058 0.000 1.172 316 I CA 0.527 61.873 61.300 0.077 0.000 1.478 316 I CB -0.162 37.894 38.000 0.093 0.000 1.104 316 I HN 0.200 nan 8.210 nan 0.000 0.439 317 L N -0.237 121.019 121.223 0.054 0.000 2.209 317 L HA 0.017 4.354 4.340 -0.004 0.000 0.207 317 L C 2.202 179.090 176.870 0.029 0.000 1.094 317 L CA 1.672 56.538 54.840 0.043 0.000 0.790 317 L CB -1.052 41.037 42.059 0.050 0.000 0.932 317 L HN 0.183 nan 8.230 nan 0.000 0.447 318 E N 0.047 120.265 120.200 0.030 0.000 2.065 318 E HA 0.088 4.435 4.350 -0.004 0.000 0.191 318 E C 2.550 179.162 176.600 0.021 0.000 0.960 318 E CA 0.933 57.346 56.400 0.021 0.000 0.824 318 E CB -0.074 29.636 29.700 0.017 0.000 0.793 318 E HN 0.665 nan 8.360 nan 0.000 0.459 319 S N 0.425 116.144 115.700 0.032 0.000 2.562 319 S HA 0.159 4.626 4.470 -0.004 0.000 0.221 319 S C 1.760 176.396 174.600 0.061 0.000 0.975 319 S CA 0.767 58.994 58.200 0.044 0.000 0.918 319 S CB -0.380 62.850 63.200 0.050 0.000 0.772 319 S HN 0.315 nan 8.310 nan 0.000 0.531 320 G N -0.106 108.721 108.800 0.046 0.000 2.216 320 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.269 320 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.269 320 G C 0.086 175.036 174.900 0.084 0.000 0.981 320 G CA 1.088 46.204 45.100 0.026 0.000 0.658 320 G HN 0.935 nan 8.290 nan 0.000 0.539 321 H N -1.955 117.113 119.070 -0.003 0.000 2.908 321 H HA 0.687 5.241 4.556 -0.004 0.000 0.350 321 H C -1.228 174.112 175.328 0.019 0.000 1.217 321 H CA -1.246 54.804 56.048 0.003 0.000 1.168 321 H CB 1.773 31.532 29.762 -0.006 0.000 1.891 321 H HN 0.264 nan 8.280 nan 0.000 0.566 322 L N 2.379 123.632 121.223 0.050 0.000 2.388 322 L HA 0.335 4.672 4.340 -0.004 0.000 0.267 322 L C 1.327 177.954 176.870 -0.405 0.000 0.995 322 L CA 0.032 54.803 54.840 -0.116 0.000 0.864 322 L CB 0.591 42.678 42.059 0.046 0.000 1.216 322 L HN 0.908 nan 8.230 nan 0.000 0.430 323 R N 3.199 123.496 120.500 -0.338 0.000 2.140 323 R HA -0.243 4.094 4.340 -0.004 0.000 0.250 323 R C 1.802 178.017 176.300 -0.141 0.000 1.150 323 R CA 2.351 58.287 56.100 -0.273 0.000 0.966 323 R CB -1.198 29.048 30.300 -0.090 0.000 0.869 323 R HN 0.706 nan 8.270 nan 0.000 0.445 324 K N 0.668 121.044 120.400 -0.040 0.000 2.074 324 K HA -0.000 4.317 4.320 -0.004 0.000 0.209 324 K C 2.109 178.693 176.600 -0.027 0.000 1.048 324 K CA 1.796 58.100 56.287 0.029 0.000 0.926 324 K CB -0.520 32.017 32.500 0.062 0.000 0.713 324 K HN 0.515 nan 8.250 nan 0.000 0.444 325 L N 0.706 121.893 121.223 -0.058 0.000 2.263 325 L HA -0.206 4.131 4.340 -0.004 0.000 0.216 325 L C 1.270 178.096 176.870 -0.073 0.000 1.111 325 L CA 1.245 56.059 54.840 -0.043 0.000 0.773 325 L CB -0.489 41.592 42.059 0.037 0.000 0.906 325 L HN 0.236 nan 8.230 nan 0.000 0.439 326 D N -1.422 118.876 120.400 -0.169 0.000 2.363 326 D HA -0.060 4.578 4.640 -0.004 0.000 0.220 326 D C 1.086 177.103 176.300 -0.472 0.000 0.994 326 D CA 0.833 54.657 54.000 -0.293 0.000 0.890 326 D CB 0.142 40.705 40.800 -0.395 0.000 0.906 326 D HN 0.444 nan 8.370 nan 0.000 0.530 327 H N -0.158 118.887 119.070 -0.042 0.000 2.510 327 H HA 0.286 4.839 4.556 -0.005 0.000 0.266 327 H C 0.435 175.724 175.328 -0.066 0.000 1.146 327 H CA -0.276 55.746 56.048 -0.043 0.000 0.993 327 H CB 0.892 30.633 29.762 -0.035 0.000 1.727 327 H HN 0.073 nan 8.280 nan 0.000 0.590 328 I N 1.636 122.193 120.570 -0.021 0.000 2.496 328 I HA -0.040 4.128 4.170 -0.004 0.000 0.285 328 I C 1.077 177.157 176.117 -0.062 0.000 1.080 328 I CA -0.039 61.212 61.300 -0.080 0.000 1.404 328 I CB 0.882 38.809 38.000 -0.121 0.000 1.403 328 I HN 0.074 nan 8.210 nan 0.000 0.539 329 S N 4.786 120.439 115.700 -0.078 0.000 2.561 329 S HA -0.088 4.380 4.470 -0.004 0.000 0.294 329 S C 1.453 176.005 174.600 -0.080 0.000 1.294 329 S CA -0.153 58.004 58.200 -0.072 0.000 1.055 329 S CB 0.393 63.528 63.200 -0.108 0.000 0.819 329 S HN 0.762 nan 8.310 nan 0.000 0.503 330 E N 2.882 123.056 120.200 -0.042 0.000 2.338 330 E HA -0.112 4.235 4.350 -0.004 0.000 0.197 330 E C 1.651 178.224 176.600 -0.045 0.000 1.007 330 E CA 1.234 57.622 56.400 -0.020 0.000 0.849 330 E CB -0.297 29.422 29.700 0.031 0.000 0.774 330 E HN 0.699 nan 8.360 nan 0.000 0.506 331 S N 0.648 116.251 115.700 -0.163 0.000 2.428 331 S HA -0.078 4.390 4.470 -0.004 0.000 0.230 331 S C 2.044 176.441 174.600 -0.339 0.000 1.014 331 S CA 0.651 58.580 58.200 -0.452 0.000 0.957 331 S CB -0.377 62.178 63.200 -1.075 0.000 0.784 331 S HN 0.164 nan 8.310 nan 0.000 0.499 332 V N 3.548 123.328 119.914 -0.224 0.000 2.250 332 V HA -0.146 3.971 4.120 -0.004 0.000 0.250 332 V C -0.213 175.806 176.094 -0.125 0.000 1.060 332 V CA 2.376 64.575 62.300 -0.168 0.000 1.030 332 V CB -1.810 29.928 31.823 -0.142 0.000 0.643 332 V HN 0.392 nan 8.190 nan 0.000 0.445 333 P HA -0.120 nan 4.420 nan 0.000 0.216 333 P C 1.855 179.093 177.300 -0.102 0.000 1.150 333 P CA 1.359 64.418 63.100 -0.069 0.000 0.843 333 P CB -0.077 31.596 31.700 -0.046 0.000 0.787 334 V N -0.821 119.005 119.914 -0.146 0.000 2.453 334 V HA -0.183 3.935 4.120 -0.004 0.000 0.247 334 V C 2.388 178.229 176.094 -0.422 0.000 1.048 334 V CA 1.464 63.579 62.300 -0.309 0.000 1.049 334 V CB -1.148 30.584 31.823 -0.151 0.000 0.672 334 V HN 0.075 nan 8.190 nan 0.000 0.457 335 L N 0.013 121.108 121.223 -0.213 0.000 2.083 335 L HA -0.190 4.148 4.340 -0.004 0.000 0.209 335 L C 2.570 179.458 176.870 0.030 0.000 1.083 335 L CA 1.959 56.764 54.840 -0.059 0.000 0.752 335 L CB -0.517 41.491 42.059 -0.085 0.000 0.899 335 L HN 0.454 nan 8.230 nan 0.000 0.433 336 E N 0.663 120.857 120.200 -0.011 0.000 2.106 336 E HA -0.253 4.095 4.350 -0.004 0.000 0.192 336 E C 2.253 178.929 176.600 0.127 0.000 0.984 336 E CA 0.872 57.301 56.400 0.047 0.000 0.806 336 E CB 0.014 29.722 29.700 0.014 0.000 0.750 336 E HN 0.319 nan 8.360 nan 0.000 0.458 337 L N 0.304 121.576 121.223 0.082 0.000 2.017 337 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 337 L C 2.086 179.206 176.870 0.416 0.000 1.073 337 L CA 1.779 56.735 54.840 0.194 0.000 0.745 337 L CB -0.555 41.507 42.059 0.006 0.000 0.894 337 L HN 0.231 nan 8.230 nan 0.000 0.432 338 F N -0.332 119.770 119.950 0.252 0.000 2.113 338 F HA -0.215 4.306 4.527 -0.011 0.000 0.297 338 F C 2.622 178.636 175.800 0.356 0.000 1.103 338 F CA 0.763 58.976 58.000 0.354 0.000 1.248 338 F CB -0.598 38.685 39.000 0.472 0.000 0.999 338 F HN 0.318 nan 8.300 nan 0.000 0.475 339 S N -0.422 115.536 115.700 0.429 0.000 2.547 339 S HA -0.102 4.366 4.470 -0.004 0.000 0.235 339 S C 1.132 175.866 174.600 0.224 0.000 0.980 339 S CA 0.601 58.951 58.200 0.250 0.000 0.941 339 S CB -0.502 62.776 63.200 0.131 0.000 0.763 339 S HN 0.272 nan 8.310 nan 0.000 0.532 340 N N 1.146 120.034 118.700 0.314 0.000 2.398 340 N HA 0.298 5.036 4.740 -0.004 0.000 0.188 340 N C -0.164 175.534 175.510 0.313 0.000 1.122 340 N CA 0.117 53.309 53.050 0.237 0.000 0.866 340 N CB -0.085 38.508 38.487 0.178 0.000 0.970 340 N HN 0.541 nan 8.380 nan 0.000 0.462 341 I N 0.433 121.282 120.570 0.465 0.000 2.371 341 I HA 0.053 4.221 4.170 -0.004 0.000 0.290 341 I C 0.236 176.589 176.117 0.393 0.000 1.028 341 I CA -0.769 60.829 61.300 0.497 0.000 1.345 341 I CB 0.646 38.939 38.000 0.488 0.000 1.407 341 I HN 0.056 nan 8.210 nan 0.000 0.501 342 W N 6.924 128.395 121.300 0.285 0.000 2.322 342 W HA 0.337 4.996 4.660 -0.001 0.000 0.328 342 W C 1.212 177.841 176.519 0.184 0.000 1.395 342 W CA 1.417 58.902 57.345 0.233 0.000 1.267 342 W CB 0.548 30.207 29.460 0.330 0.000 1.259 342 W HN 0.791 nan 8.180 nan 0.000 0.560 343 G N 3.029 111.749 108.800 -0.134 0.000 2.213 343 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.226 343 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.226 343 G C -0.217 174.660 174.900 -0.039 0.000 0.992 343 G CA -0.215 44.866 45.100 -0.031 0.000 0.632 343 G HN 1.214 nan 8.290 nan 0.000 0.511 344 A N 0.179 122.997 122.820 -0.002 0.000 2.318 344 A HA 0.923 5.241 4.320 -0.004 0.000 0.324 344 A C 0.618 178.155 177.584 -0.079 0.000 1.170 344 A CA 0.791 52.795 52.037 -0.054 0.000 0.810 344 A CB 1.390 20.441 19.000 0.085 0.000 1.198 344 A HN 1.670 nan 8.150 nan 0.000 0.484 345 G N -0.418 108.302 108.800 -0.134 0.000 3.107 345 G HA2 0.433 4.391 3.960 -0.004 0.000 0.232 345 G HA3 0.433 4.391 3.960 -0.004 0.000 0.232 345 G C 0.915 175.765 174.900 -0.084 0.000 1.339 345 G CA 0.643 45.679 45.100 -0.106 0.000 1.033 345 G HN 0.716 nan 8.290 nan 0.000 0.567 346 T N -0.362 114.148 114.554 -0.074 0.000 2.720 346 T HA -0.125 4.223 4.350 -0.004 0.000 0.268 346 T C 2.316 176.974 174.700 -0.071 0.000 1.037 346 T CA 2.061 64.128 62.100 -0.054 0.000 1.144 346 T CB -0.326 68.504 68.868 -0.063 0.000 0.864 346 T HN 0.264 nan 8.240 nan 0.000 0.444 347 K N 0.597 120.934 120.400 -0.104 0.000 2.032 347 K HA -0.039 4.278 4.320 -0.004 0.000 0.209 347 K C 2.507 178.999 176.600 -0.180 0.000 1.048 347 K CA 1.784 58.001 56.287 -0.117 0.000 0.927 347 K CB -1.241 31.189 32.500 -0.118 0.000 0.712 347 K HN 0.402 nan 8.250 nan 0.000 0.441 348 T N 1.448 115.831 114.554 -0.285 0.000 2.821 348 T HA -0.071 4.277 4.350 -0.004 0.000 0.267 348 T C 1.976 176.333 174.700 -0.571 0.000 1.046 348 T CA 1.340 63.091 62.100 -0.582 0.000 1.139 348 T CB -0.200 68.201 68.868 -0.779 0.000 0.871 348 T HN 0.329 nan 8.240 nan 0.000 0.454 349 A N 1.714 124.423 122.820 -0.185 0.000 1.877 349 A HA -0.174 4.143 4.320 -0.004 0.000 0.216 349 A C 2.302 180.074 177.584 0.313 0.000 1.186 349 A CA 1.435 53.617 52.037 0.241 0.000 0.620 349 A CB -0.617 18.550 19.000 0.278 0.000 0.822 349 A HN 0.541 nan 8.150 nan 0.000 0.443 350 Q N -1.274 118.599 119.800 0.123 0.000 2.167 350 Q HA -0.147 4.191 4.340 -0.004 0.000 0.202 350 Q C 2.170 178.262 176.000 0.153 0.000 0.970 350 Q CA 1.431 57.315 55.803 0.134 0.000 0.855 350 Q CB -0.309 28.450 28.738 0.035 0.000 0.911 350 Q HN 0.822 nan 8.270 nan 0.000 0.438 351 M N -0.131 119.491 119.600 0.036 0.000 2.067 351 M HA -0.172 4.305 4.480 -0.004 0.000 0.260 351 M C 1.438 177.812 176.300 0.123 0.000 1.069 351 M CA 1.559 56.864 55.300 0.008 0.000 1.117 351 M CB -0.071 32.453 32.600 -0.126 0.000 1.334 351 M HN 0.245 nan 8.290 nan 0.000 0.407 352 W N -0.110 121.231 121.300 0.068 0.000 2.338 352 W HA -0.235 4.424 4.660 -0.001 0.000 0.304 352 W C 2.352 178.923 176.519 0.086 0.000 1.212 352 W CA 1.227 58.591 57.345 0.032 0.000 1.264 352 W CB -1.617 27.863 29.460 0.033 0.000 1.142 352 W HN 0.405 nan 8.180 nan 0.000 0.512 353 Y N 1.606 122.179 120.300 0.454 0.000 2.224 353 Y HA -0.318 4.221 4.550 -0.018 0.000 0.289 353 Y C 2.761 178.724 175.900 0.106 0.000 1.146 353 Y CA 2.642 60.936 58.100 0.323 0.000 1.182 353 Y CB -0.636 37.972 38.460 0.246 0.000 0.983 353 Y HN -0.026 nan 8.280 nan 0.000 0.524 354 Q N 0.713 120.640 119.800 0.211 0.000 2.124 354 Q HA -0.217 4.120 4.340 -0.004 0.000 0.202 354 Q C 1.603 177.551 176.000 -0.088 0.000 0.977 354 Q CA 2.028 57.877 55.803 0.076 0.000 0.850 354 Q CB -0.421 28.360 28.738 0.073 0.000 0.901 354 Q HN 0.624 nan 8.270 nan 0.000 0.429 355 Q N -1.131 118.546 119.800 -0.205 0.000 2.482 355 Q HA 0.174 4.511 4.340 -0.004 0.000 0.209 355 Q C 0.608 176.298 176.000 -0.517 0.000 0.961 355 Q CA 0.465 56.020 55.803 -0.413 0.000 0.945 355 Q CB 0.234 28.577 28.738 -0.658 0.000 1.012 355 Q HN 0.626 nan 8.270 nan 0.000 0.515 356 G N 0.470 109.052 108.800 -0.364 0.000 2.194 356 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.236 356 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.236 356 G C 0.027 174.898 174.900 -0.050 0.000 0.987 356 G CA -0.545 44.413 45.100 -0.237 0.000 0.635 356 G HN 0.375 nan 8.290 nan 0.000 0.520 357 F N 0.645 120.588 119.950 -0.010 0.000 2.529 357 F HA 0.480 5.017 4.527 0.017 0.000 0.365 357 F C 1.760 177.697 175.800 0.229 0.000 1.102 357 F CA -0.581 57.459 58.000 0.066 0.000 1.271 357 F CB 0.630 39.602 39.000 -0.047 0.000 1.120 357 F HN -0.101 nan 8.300 nan 0.000 0.579 358 R N 0.636 121.376 120.500 0.400 0.000 2.556 358 R HA 0.116 4.454 4.340 -0.004 0.000 0.276 358 R C -0.274 176.123 176.300 0.162 0.000 0.931 358 R CA 0.233 56.453 56.100 0.200 0.000 1.061 358 R CB 0.751 31.079 30.300 0.047 0.000 1.432 358 R HN 0.657 nan 8.270 nan 0.000 0.547 359 S N -1.240 114.608 115.700 0.247 0.000 2.651 359 S HA 0.413 4.880 4.470 -0.004 0.000 0.279 359 S C 0.886 175.549 174.600 0.105 0.000 1.148 359 S CA -0.811 57.469 58.200 0.133 0.000 0.837 359 S CB 1.401 64.609 63.200 0.014 0.000 1.138 359 S HN -0.025 nan 8.310 nan 0.000 0.478 360 L N 0.489 121.700 121.223 -0.019 0.000 2.201 360 L HA -0.005 4.333 4.340 -0.004 0.000 0.212 360 L C 2.734 179.463 176.870 -0.235 0.000 1.105 360 L CA 1.657 56.391 54.840 -0.177 0.000 0.775 360 L CB -0.556 41.330 42.059 -0.288 0.000 0.913 360 L HN 0.871 nan 8.230 nan 0.000 0.440 361 E N 0.800 120.896 120.200 -0.174 0.000 2.077 361 E HA -0.225 4.122 4.350 -0.004 0.000 0.193 361 E C 1.643 178.090 176.600 -0.254 0.000 0.989 361 E CA 1.562 57.853 56.400 -0.182 0.000 0.800 361 E CB -0.054 29.572 29.700 -0.123 0.000 0.746 361 E HN 0.332 nan 8.360 nan 0.000 0.452 362 D N 0.054 120.296 120.400 -0.264 0.000 2.117 362 D HA -0.140 4.497 4.640 -0.004 0.000 0.197 362 D C 1.898 177.716 176.300 -0.803 0.000 0.987 362 D CA 0.962 54.706 54.000 -0.426 0.000 0.829 362 D CB -0.141 40.497 40.800 -0.269 0.000 0.961 362 D HN 0.241 nan 8.370 nan 0.000 0.460 363 I N 0.821 120.924 120.570 -0.779 0.000 2.142 363 I HA -0.199 3.968 4.170 -0.004 0.000 0.240 363 I C 2.502 178.209 176.117 -0.683 0.000 1.078 363 I CA 0.932 61.632 61.300 -1.001 0.000 1.343 363 I CB -1.008 36.408 38.000 -0.974 0.000 1.046 363 I HN 0.056 nan 8.210 nan 0.000 0.405 364 R N 1.193 121.413 120.500 -0.467 0.000 2.096 364 R HA -0.195 4.143 4.340 -0.004 0.000 0.240 364 R C 2.475 178.599 176.300 -0.293 0.000 1.139 364 R CA 2.491 58.396 56.100 -0.324 0.000 0.952 364 R CB -0.069 30.082 30.300 -0.247 0.000 0.854 364 R HN 0.522 nan 8.270 nan 0.000 0.436 365 S N -1.057 114.455 115.700 -0.312 0.000 2.446 365 S HA -0.025 4.442 4.470 -0.004 0.000 0.225 365 S C 1.534 175.974 174.600 -0.267 0.000 1.016 365 S CA 0.420 58.472 58.200 -0.247 0.000 0.943 365 S CB 0.300 63.380 63.200 -0.200 0.000 0.786 365 S HN 0.498 nan 8.310 nan 0.000 0.508 366 Q N 0.194 119.736 119.800 -0.430 0.000 2.245 366 Q HA 0.501 4.838 4.340 -0.004 0.000 0.250 366 Q C 0.425 176.202 176.000 -0.372 0.000 0.830 366 Q CA 0.175 55.756 55.803 -0.370 0.000 0.950 366 Q CB 0.790 29.323 28.738 -0.342 0.000 1.124 366 Q HN 0.572 nan 8.270 nan 0.000 0.502 367 A N 1.276 123.705 122.820 -0.653 0.000 2.371 367 A HA 0.355 4.672 4.320 -0.004 0.000 0.257 367 A C -0.040 177.499 177.584 -0.075 0.000 1.089 367 A CA -0.128 51.683 52.037 -0.377 0.000 0.794 367 A CB 0.909 19.352 19.000 -0.928 0.000 1.029 367 A HN 0.068 nan 8.150 nan 0.000 0.488 368 S N 1.308 117.108 115.700 0.167 0.000 2.439 368 S HA 0.545 5.013 4.470 -0.004 0.000 0.282 368 S C -0.450 174.287 174.600 0.228 0.000 1.170 368 S CA -0.428 57.865 58.200 0.156 0.000 1.054 368 S CB -0.688 62.615 63.200 0.171 0.000 0.956 368 S HN 0.479 nan 8.310 nan 0.000 0.490 369 L N 4.301 125.609 121.223 0.141 0.000 2.334 369 L HA 0.533 4.871 4.340 -0.004 0.000 0.273 369 L C 0.869 177.818 176.870 0.132 0.000 1.013 369 L CA -1.006 53.943 54.840 0.181 0.000 0.816 369 L CB 2.101 44.224 42.059 0.107 0.000 1.278 369 L HN 0.644 nan 8.230 nan 0.000 0.431 370 T N -2.742 111.900 114.554 0.147 0.000 2.816 370 T HA 0.116 4.464 4.350 -0.004 0.000 0.282 370 T C 1.127 175.892 174.700 0.108 0.000 0.993 370 T CA -0.395 61.771 62.100 0.110 0.000 0.994 370 T CB 1.097 70.029 68.868 0.107 0.000 1.025 370 T HN 0.619 nan 8.240 nan 0.000 0.529 371 T N 0.942 115.549 114.554 0.089 0.000 2.720 371 T HA -0.166 4.182 4.350 -0.004 0.000 0.268 371 T C 2.121 176.885 174.700 0.107 0.000 1.037 371 T CA 1.849 63.995 62.100 0.078 0.000 1.144 371 T CB -0.376 68.530 68.868 0.063 0.000 0.864 371 T HN 0.670 nan 8.240 nan 0.000 0.444 372 Q N 0.710 120.605 119.800 0.159 0.000 2.050 372 Q HA -0.134 4.203 4.340 -0.004 0.000 0.202 372 Q C 2.606 178.784 176.000 0.296 0.000 0.980 372 Q CA 1.330 57.283 55.803 0.250 0.000 0.840 372 Q CB -0.221 28.762 28.738 0.408 0.000 0.898 372 Q HN 0.624 nan 8.270 nan 0.000 0.424 373 Q N 0.125 120.084 119.800 0.266 0.000 2.124 373 Q HA -0.128 4.209 4.340 -0.004 0.000 0.202 373 Q C 2.089 178.199 176.000 0.184 0.000 0.977 373 Q CA 1.227 57.196 55.803 0.276 0.000 0.850 373 Q CB -0.194 28.722 28.738 0.296 0.000 0.901 373 Q HN 0.372 nan 8.270 nan 0.000 0.429 374 A N 0.837 123.724 122.820 0.112 0.000 1.930 374 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 374 A C 2.020 179.595 177.584 -0.016 0.000 1.175 374 A CA 1.020 53.072 52.037 0.026 0.000 0.627 374 A CB -0.482 18.522 19.000 0.007 0.000 0.815 374 A HN 0.295 nan 8.150 nan 0.000 0.443 375 I N -0.463 120.125 120.570 0.029 0.000 2.315 375 I HA -0.151 4.017 4.170 -0.004 0.000 0.248 375 I C 2.660 178.770 176.117 -0.010 0.000 1.117 375 I CA 1.024 62.319 61.300 -0.008 0.000 1.404 375 I CB -0.514 37.530 38.000 0.073 0.000 1.071 375 I HN 0.391 nan 8.210 nan 0.000 0.419 376 G N 0.990 109.888 108.800 0.164 0.000 2.408 376 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.217 376 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.217 376 G C 1.633 176.590 174.900 0.095 0.000 1.150 376 G CA 0.439 45.687 45.100 0.247 0.000 0.776 376 G HN 0.247 nan 8.290 nan 0.000 0.542 377 L N 0.777 122.044 121.223 0.074 0.000 2.109 377 L HA 0.179 4.516 4.340 -0.004 0.000 0.207 377 L C 2.537 179.343 176.870 -0.107 0.000 1.086 377 L CA 2.164 57.024 54.840 0.032 0.000 0.760 377 L CB -0.501 41.532 42.059 -0.043 0.000 0.910 377 L HN 0.240 nan 8.230 nan 0.000 0.437 378 K N -1.634 118.610 120.400 -0.261 0.000 2.209 378 K HA -0.166 4.151 4.320 -0.004 0.000 0.204 378 K C 0.536 176.760 176.600 -0.627 0.000 1.048 378 K CA 1.266 57.279 56.287 -0.457 0.000 0.940 378 K CB -0.066 32.066 32.500 -0.613 0.000 0.729 378 K HN 0.514 nan 8.250 nan 0.000 0.451 379 H N -1.128 117.691 119.070 -0.419 0.000 2.475 379 H HA 0.011 4.564 4.556 -0.004 0.000 0.276 379 H C 0.306 175.322 175.328 -0.520 0.000 1.126 379 H CA -0.363 55.292 56.048 -0.655 0.000 1.023 379 H CB -0.039 28.895 29.762 -1.381 0.000 1.669 379 H HN 0.209 nan 8.280 nan 0.000 0.573 380 Y N 2.069 122.232 120.300 -0.228 0.000 2.040 380 Y HA -0.351 4.196 4.550 -0.005 0.000 0.275 380 Y C 2.342 178.254 175.900 0.020 0.000 1.171 380 Y CA 2.249 60.315 58.100 -0.057 0.000 1.123 380 Y CB 0.006 38.456 38.460 -0.017 0.000 0.963 380 Y HN 0.088 nan 8.280 nan 0.000 0.493 381 S N -0.043 115.737 115.700 0.133 0.000 2.355 381 S HA -0.188 4.280 4.470 -0.004 0.000 0.222 381 S C 1.610 176.245 174.600 0.060 0.000 1.031 381 S CA 1.261 59.509 58.200 0.081 0.000 0.993 381 S CB -0.437 62.831 63.200 0.114 0.000 0.859 381 S HN 0.532 nan 8.310 nan 0.000 0.453 382 D N 0.901 121.345 120.400 0.073 0.000 2.123 382 D HA -0.079 4.558 4.640 -0.004 0.000 0.196 382 D C 1.390 177.868 176.300 0.297 0.000 0.992 382 D CA 0.987 55.077 54.000 0.150 0.000 0.833 382 D CB -0.280 40.608 40.800 0.146 0.000 0.954 382 D HN 0.310 nan 8.370 nan 0.000 0.455 383 F N 0.280 120.242 119.950 0.020 0.000 2.604 383 F HA 0.067 4.590 4.527 -0.006 0.000 0.298 383 F C 2.169 177.954 175.800 -0.026 0.000 1.131 383 F CA 0.148 58.153 58.000 0.008 0.000 1.457 383 F CB -0.660 38.373 39.000 0.054 0.000 1.095 383 F HN -0.018 nan 8.300 nan 0.000 0.574 384 L N -1.067 120.220 121.223 0.106 0.000 2.585 384 L HA 0.094 4.432 4.340 -0.004 0.000 0.226 384 L C 0.694 177.589 176.870 0.042 0.000 1.113 384 L CA 0.224 55.074 54.840 0.018 0.000 0.876 384 L CB -0.039 41.969 42.059 -0.085 0.000 1.072 384 L HN -0.071 nan 8.230 nan 0.000 0.468 385 E N 0.552 120.795 120.200 0.071 0.000 2.283 385 E HA 0.390 4.737 4.350 -0.004 0.000 0.271 385 E C -0.409 176.224 176.600 0.054 0.000 1.031 385 E CA -0.556 55.880 56.400 0.060 0.000 0.868 385 E CB 1.390 31.131 29.700 0.069 0.000 1.094 385 E HN 0.124 nan 8.360 nan 0.000 0.401 386 R N 1.619 122.143 120.500 0.040 0.000 2.664 386 R HA 0.436 4.773 4.340 -0.004 0.000 0.286 386 R C -0.022 176.299 176.300 0.035 0.000 0.967 386 R CA -0.616 55.504 56.100 0.033 0.000 0.933 386 R CB 1.416 31.730 30.300 0.024 0.000 1.146 386 R HN 0.505 nan 8.270 nan 0.000 0.468 387 M N 1.551 121.172 119.600 0.035 0.000 2.528 387 M HA 0.591 5.068 4.480 -0.004 0.000 0.318 387 M C -2.453 173.873 176.300 0.042 0.000 1.195 387 M CA -2.149 53.175 55.300 0.039 0.000 1.000 387 M CB 1.757 34.380 32.600 0.038 0.000 1.615 387 M HN 0.243 nan 8.290 nan 0.000 0.469 388 P HA 0.110 nan 4.420 nan 0.000 0.271 388 P C -0.223 177.119 177.300 0.069 0.000 1.218 388 P CA -0.151 62.976 63.100 0.045 0.000 0.780 388 P CB 0.635 32.358 31.700 0.037 0.000 0.901 389 R N 1.906 122.457 120.500 0.084 0.000 2.127 389 R HA -0.199 4.139 4.340 -0.004 0.000 0.238 389 R C 1.168 177.581 176.300 0.188 0.000 1.134 389 R CA 1.578 57.779 56.100 0.168 0.000 0.975 389 R CB -0.893 29.484 30.300 0.129 0.000 0.865 389 R HN 0.270 nan 8.270 nan 0.000 0.447 390 E N 1.246 121.513 120.200 0.111 0.000 2.130 390 E HA -0.232 4.115 4.350 -0.004 0.000 0.196 390 E C 1.846 178.489 176.600 0.072 0.000 0.998 390 E CA 1.833 58.288 56.400 0.091 0.000 0.806 390 E CB -0.115 29.617 29.700 0.054 0.000 0.738 390 E HN 0.651 nan 8.360 nan 0.000 0.459 391 E N -0.015 120.221 120.200 0.060 0.000 2.152 391 E HA -0.120 4.227 4.350 -0.004 0.000 0.192 391 E C 1.941 178.558 176.600 0.028 0.000 0.983 391 E CA 0.830 57.256 56.400 0.043 0.000 0.818 391 E CB -0.074 29.652 29.700 0.043 0.000 0.758 391 E HN 0.256 nan 8.360 nan 0.000 0.467 392 A N 0.390 123.227 122.820 0.028 0.000 1.902 392 A HA -0.169 4.148 4.320 -0.004 0.000 0.217 392 A C 2.367 179.844 177.584 -0.178 0.000 1.181 392 A CA 1.962 53.961 52.037 -0.063 0.000 0.623 392 A CB -0.978 18.001 19.000 -0.035 0.000 0.818 392 A HN 0.334 nan 8.150 nan 0.000 0.443 393 T N 0.318 114.820 114.554 -0.087 0.000 2.684 393 T HA -0.171 4.176 4.350 -0.004 0.000 0.267 393 T C 1.727 176.385 174.700 -0.070 0.000 1.036 393 T CA 1.751 63.800 62.100 -0.085 0.000 1.148 393 T CB -0.354 68.566 68.868 0.087 0.000 0.863 393 T HN 0.693 nan 8.240 nan 0.000 0.436 394 E N 0.579 120.762 120.200 -0.029 0.000 2.118 394 E HA -0.092 4.255 4.350 -0.004 0.000 0.195 394 E C 2.189 178.753 176.600 -0.060 0.000 0.992 394 E CA 0.993 57.372 56.400 -0.035 0.000 0.804 394 E CB -0.334 29.362 29.700 -0.007 0.000 0.741 394 E HN 0.492 nan 8.360 nan 0.000 0.458 395 I N 1.152 121.712 120.570 -0.017 0.000 2.252 395 I HA -0.217 3.951 4.170 -0.004 0.000 0.245 395 I C 2.764 178.864 176.117 -0.027 0.000 1.102 395 I CA 0.877 62.207 61.300 0.051 0.000 1.385 395 I CB -0.200 37.891 38.000 0.150 0.000 1.064 395 I HN 0.091 nan 8.210 nan 0.000 0.414 396 E N 0.959 121.106 120.200 -0.089 0.000 2.051 396 E HA -0.249 4.099 4.350 -0.004 0.000 0.192 396 E C 2.090 178.637 176.600 -0.088 0.000 0.991 396 E CA 1.460 57.800 56.400 -0.100 0.000 0.799 396 E CB -0.067 29.514 29.700 -0.198 0.000 0.748 396 E HN 0.430 nan 8.360 nan 0.000 0.449 397 Q N -0.081 119.660 119.800 -0.098 0.000 2.135 397 Q HA -0.104 4.233 4.340 -0.004 0.000 0.204 397 Q C 2.236 178.156 176.000 -0.133 0.000 0.981 397 Q CA 1.849 57.596 55.803 -0.092 0.000 0.856 397 Q CB -0.669 28.024 28.738 -0.076 0.000 0.902 397 Q HN 0.329 nan 8.270 nan 0.000 0.425 398 T N 0.751 115.179 114.554 -0.211 0.000 2.777 398 T HA -0.072 4.275 4.350 -0.004 0.000 0.266 398 T C 2.113 176.646 174.700 -0.279 0.000 1.040 398 T CA 1.228 63.113 62.100 -0.358 0.000 1.141 398 T CB -0.183 68.214 68.868 -0.784 0.000 0.868 398 T HN 0.036 nan 8.240 nan 0.000 0.444 399 V N 1.410 121.221 119.914 -0.171 0.000 2.307 399 V HA -0.176 3.942 4.120 -0.004 0.000 0.245 399 V C 2.663 178.735 176.094 -0.037 0.000 1.045 399 V CA 1.693 63.965 62.300 -0.048 0.000 1.024 399 V CB -0.662 31.188 31.823 0.045 0.000 0.651 399 V HN 0.470 nan 8.190 nan 0.000 0.449 400 Q N 0.563 120.333 119.800 -0.051 0.000 2.084 400 Q HA -0.263 4.075 4.340 -0.004 0.000 0.202 400 Q C 2.436 178.402 176.000 -0.056 0.000 0.978 400 Q CA 2.599 58.372 55.803 -0.051 0.000 0.844 400 Q CB -0.212 28.495 28.738 -0.051 0.000 0.898 400 Q HN 0.677 nan 8.270 nan 0.000 0.426 401 K N 0.339 120.700 120.400 -0.065 0.000 2.032 401 K HA -0.075 4.242 4.320 -0.004 0.000 0.209 401 K C 2.017 178.606 176.600 -0.018 0.000 1.048 401 K CA 1.607 57.862 56.287 -0.054 0.000 0.927 401 K CB -1.394 31.062 32.500 -0.073 0.000 0.712 401 K HN 0.499 nan 8.250 nan 0.000 0.441 402 A N 0.728 123.544 122.820 -0.007 0.000 1.969 402 A HA 0.315 4.633 4.320 -0.004 0.000 0.218 402 A C 2.730 180.448 177.584 0.224 0.000 1.169 402 A CA 1.936 54.018 52.037 0.074 0.000 0.635 402 A CB -0.629 18.395 19.000 0.040 0.000 0.810 402 A HN 0.851 nan 8.150 nan 0.000 0.445 403 A N -0.568 122.320 122.820 0.114 0.000 1.855 403 A HA -0.120 4.197 4.320 -0.004 0.000 0.213 403 A C 2.020 179.416 177.584 -0.313 0.000 1.195 403 A CA 1.314 53.356 52.037 0.009 0.000 0.610 403 A CB -0.534 18.423 19.000 -0.072 0.000 0.837 403 A HN 0.581 nan 8.150 nan 0.000 0.444 404 Q N -0.285 119.406 119.800 -0.180 0.000 2.437 404 Q HA 0.030 4.368 4.340 -0.004 0.000 0.210 404 Q C 2.130 178.053 176.000 -0.128 0.000 0.972 404 Q CA 0.627 56.313 55.803 -0.195 0.000 0.903 404 Q CB -0.323 28.337 28.738 -0.128 0.000 0.967 404 Q HN 0.689 nan 8.270 nan 0.000 0.486 405 A N 1.314 124.124 122.820 -0.016 0.000 1.877 405 A HA -0.162 4.156 4.320 -0.004 0.000 0.216 405 A C 1.583 179.248 177.584 0.135 0.000 1.186 405 A CA 1.274 53.361 52.037 0.084 0.000 0.620 405 A CB -0.574 18.521 19.000 0.158 0.000 0.822 405 A HN 0.543 nan 8.150 nan 0.000 0.443 406 F N -1.971 117.967 119.950 -0.021 0.000 2.693 406 F HA 0.446 4.970 4.527 -0.004 0.000 0.303 406 F C 0.057 175.855 175.800 -0.003 0.000 1.097 406 F CA -0.653 57.340 58.000 -0.012 0.000 1.330 406 F CB -0.176 38.818 39.000 -0.011 0.000 1.067 406 F HN 0.164 nan 8.300 nan 0.000 0.565 407 N N 0.666 119.154 118.700 -0.354 0.000 3.547 407 N HA -0.057 4.681 4.740 -0.004 0.000 0.203 407 N C 0.358 175.717 175.510 -0.251 0.000 1.410 407 N CA 0.783 53.668 53.050 -0.275 0.000 0.811 407 N CB 0.602 38.886 38.487 -0.337 0.000 1.665 407 N HN 0.107 nan 8.380 nan 0.000 0.686 408 S N 0.027 115.636 115.700 -0.151 0.000 2.537 408 S HA -0.032 4.436 4.470 -0.004 0.000 0.240 408 S C 1.736 176.224 174.600 -0.188 0.000 0.981 408 S CA 1.224 59.338 58.200 -0.145 0.000 0.948 408 S CB -0.085 63.060 63.200 -0.091 0.000 0.759 408 S HN 0.508 nan 8.310 nan 0.000 0.531 409 G N 1.078 109.752 108.800 -0.211 0.000 2.511 409 G HA2 0.225 4.182 3.960 -0.004 0.000 0.217 409 G HA3 0.225 4.182 3.960 -0.004 0.000 0.217 409 G C 0.469 174.922 174.900 -0.746 0.000 1.133 409 G CA -0.343 44.506 45.100 -0.418 0.000 0.792 409 G HN 0.507 nan 8.290 nan 0.000 0.539 410 L N 1.137 122.057 121.223 -0.505 0.000 2.559 410 L HA 0.141 4.479 4.340 -0.004 0.000 0.274 410 L C -0.011 176.672 176.870 -0.312 0.000 1.205 410 L CA -0.579 54.019 54.840 -0.402 0.000 0.907 410 L CB 0.816 42.702 42.059 -0.289 0.000 1.153 410 L HN 0.069 nan 8.230 nan 0.000 0.490 411 L N 4.849 125.901 121.223 -0.285 0.000 2.275 411 L HA 0.390 4.728 4.340 -0.004 0.000 0.288 411 L C -0.650 176.162 176.870 -0.097 0.000 1.046 411 L CA 0.214 54.938 54.840 -0.193 0.000 0.805 411 L CB 1.063 42.977 42.059 -0.242 0.000 1.193 411 L HN 0.611 nan 8.230 nan 0.000 0.426 412 C N 4.467 123.742 119.300 -0.041 0.000 2.441 412 C HA 0.831 5.289 4.460 -0.004 0.000 0.318 412 C C -0.581 174.450 174.990 0.067 0.000 1.222 412 C CA -0.944 58.082 59.018 0.015 0.000 1.474 412 C CB 1.287 29.019 27.740 -0.013 0.000 2.125 412 C HN 0.605 nan 8.230 nan 0.000 0.479 413 V N 2.337 122.327 119.914 0.127 0.000 2.733 413 V HA 0.741 4.859 4.120 -0.004 0.000 0.306 413 V C 0.127 176.305 176.094 0.141 0.000 1.084 413 V CA -0.480 61.911 62.300 0.152 0.000 0.905 413 V CB 1.763 33.724 31.823 0.229 0.000 1.010 413 V HN 1.060 nan 8.190 nan 0.000 0.424 414 A N 2.749 125.615 122.820 0.076 0.000 2.366 414 A HA 0.664 4.982 4.320 -0.004 0.000 0.272 414 A C 0.220 177.868 177.584 0.106 0.000 1.135 414 A CA -0.074 51.954 52.037 -0.015 0.000 0.804 414 A CB 0.301 19.075 19.000 -0.376 0.000 1.064 414 A HN 0.968 nan 8.150 nan 0.000 0.499 415 C N 0.978 120.276 119.300 -0.003 0.000 3.389 415 C HA 0.911 5.369 4.460 -0.004 0.000 0.133 415 C C 1.789 176.701 174.990 -0.130 0.000 2.714 415 C CA 0.439 59.433 59.018 -0.040 0.000 1.946 415 C CB -0.418 27.284 27.740 -0.062 0.000 3.241 415 C HN 1.763 nan 8.230 nan 0.000 0.403 416 G N 1.231 109.859 108.800 -0.286 0.000 2.574 416 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.295 416 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.295 416 G C 1.078 175.917 174.900 -0.100 0.000 1.300 416 G CA 1.473 46.428 45.100 -0.242 0.000 0.944 416 G HN 1.605 nan 8.290 nan 0.000 0.551 417 S N -1.411 114.246 115.700 -0.071 0.000 2.419 417 S HA -0.195 4.272 4.470 -0.004 0.000 0.235 417 S C 1.974 176.571 174.600 -0.005 0.000 1.019 417 S CA 2.225 60.402 58.200 -0.038 0.000 0.982 417 S CB -0.411 62.774 63.200 -0.026 0.000 0.789 417 S HN 1.091 nan 8.310 nan 0.000 0.490 418 Y N 2.663 122.910 120.300 -0.089 0.000 2.114 418 Y HA -0.063 4.484 4.550 -0.004 0.000 0.284 418 Y C 2.780 178.646 175.900 -0.057 0.000 1.143 418 Y CA 1.943 60.005 58.100 -0.063 0.000 1.135 418 Y CB -0.428 37.998 38.460 -0.058 0.000 0.980 418 Y HN 0.195 nan 8.280 nan 0.000 0.499 419 R N 0.372 120.906 120.500 0.056 0.000 2.189 419 R HA -0.072 4.266 4.340 -0.004 0.000 0.223 419 R C 1.934 178.172 176.300 -0.104 0.000 1.092 419 R CA 0.985 57.069 56.100 -0.026 0.000 0.989 419 R CB -0.111 30.219 30.300 0.051 0.000 0.876 419 R HN 0.324 nan 8.270 nan 0.000 0.457 420 R N -0.698 119.738 120.500 -0.107 0.000 2.323 420 R HA 0.054 4.392 4.340 -0.004 0.000 0.198 420 R C 0.759 176.978 176.300 -0.136 0.000 0.988 420 R CA 0.705 56.731 56.100 -0.124 0.000 1.041 420 R CB 0.403 30.632 30.300 -0.118 0.000 0.926 420 R HN 0.483 nan 8.270 nan 0.000 0.476 421 G N 1.638 110.332 108.800 -0.178 0.000 2.132 421 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.234 421 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.234 421 G C -0.087 174.725 174.900 -0.147 0.000 0.989 421 G CA -0.254 44.732 45.100 -0.189 0.000 0.676 421 G HN 0.068 nan 8.290 nan 0.000 0.522 422 K N 0.099 120.428 120.400 -0.119 0.000 2.319 422 K HA 0.570 4.888 4.320 -0.004 0.000 0.265 422 K C 1.648 178.211 176.600 -0.062 0.000 1.000 422 K CA 0.334 56.577 56.287 -0.073 0.000 0.943 422 K CB 0.855 33.328 32.500 -0.045 0.000 0.950 422 K HN 0.435 nan 8.250 nan 0.000 0.485 423 A N 1.679 124.475 122.820 -0.039 0.000 1.968 423 A HA -0.068 4.249 4.320 -0.004 0.000 0.217 423 A C 0.938 178.524 177.584 0.003 0.000 1.169 423 A CA 1.688 53.711 52.037 -0.023 0.000 0.638 423 A CB -0.253 18.737 19.000 -0.018 0.000 0.812 423 A HN 0.774 nan 8.150 nan 0.000 0.446 424 T N -4.266 110.293 114.554 0.008 0.000 2.907 424 T HA 0.578 4.925 4.350 -0.004 0.000 0.292 424 T C -0.816 173.902 174.700 0.030 0.000 1.043 424 T CA -0.877 61.239 62.100 0.025 0.000 1.003 424 T CB 1.512 70.392 68.868 0.019 0.000 1.084 424 T HN 0.188 nan 8.240 nan 0.000 0.483 425 C N 1.476 120.801 119.300 0.042 0.000 2.498 425 C HA 0.783 5.240 4.460 -0.004 0.000 0.316 425 C C 1.933 176.932 174.990 0.015 0.000 1.209 425 C CA -0.349 58.690 59.018 0.034 0.000 1.518 425 C CB 1.069 28.846 27.740 0.063 0.000 2.147 425 C HN 1.203 nan 8.230 nan 0.000 0.483 426 G N 1.082 109.882 108.800 -0.000 0.000 2.421 426 G HA2 0.161 4.119 3.960 -0.004 0.000 0.217 426 G HA3 0.161 4.119 3.960 -0.004 0.000 0.217 426 G C 0.156 175.038 174.900 -0.030 0.000 1.143 426 G CA 1.378 46.474 45.100 -0.007 0.000 0.784 426 G HN 0.893 nan 8.290 nan 0.000 0.541 427 D N -2.142 118.233 120.400 -0.042 0.000 2.851 427 D HA 0.351 4.988 4.640 -0.004 0.000 0.339 427 D C -1.311 174.952 176.300 -0.061 0.000 1.347 427 D CA -0.738 53.223 54.000 -0.065 0.000 0.888 427 D CB 1.107 41.849 40.800 -0.097 0.000 1.431 427 D HN -0.044 nan 8.370 nan 0.000 0.509 428 V N 0.561 120.440 119.914 -0.059 0.000 2.409 428 V HA 0.404 4.522 4.120 -0.004 0.000 0.291 428 V C -0.975 175.078 176.094 -0.068 0.000 1.020 428 V CA -0.758 61.498 62.300 -0.072 0.000 0.848 428 V CB 1.490 33.287 31.823 -0.044 0.000 0.990 428 V HN 0.463 nan 8.190 nan 0.000 0.430 429 D N 4.334 124.630 120.400 -0.173 0.000 2.427 429 D HA 0.355 4.992 4.640 -0.004 0.000 0.226 429 D C -0.598 175.683 176.300 -0.031 0.000 1.076 429 D CA -0.096 53.725 54.000 -0.299 0.000 0.849 429 D CB 2.331 42.507 40.800 -1.039 0.000 1.052 429 D HN 0.247 nan 8.370 nan 0.000 0.515 430 V N 3.428 123.516 119.914 0.290 0.000 2.347 430 V HA 0.200 4.317 4.120 -0.004 0.000 0.280 430 V C 0.045 176.405 176.094 0.443 0.000 1.021 430 V CA -0.847 61.627 62.300 0.291 0.000 0.847 430 V CB 1.538 33.467 31.823 0.177 0.000 0.990 430 V HN 0.338 nan 8.190 nan 0.000 0.444 431 L N 7.365 128.833 121.223 0.407 0.000 2.307 431 L HA 0.688 5.025 4.340 -0.004 0.000 0.282 431 L C -0.529 176.457 176.870 0.194 0.000 1.051 431 L CA 0.251 55.283 54.840 0.320 0.000 0.804 431 L CB 1.034 43.337 42.059 0.407 0.000 1.197 431 L HN 0.539 nan 8.230 nan 0.000 0.431 432 I N 4.336 124.976 120.570 0.116 0.000 2.533 432 I HA 0.507 4.675 4.170 -0.004 0.000 0.290 432 I C -0.270 175.862 176.117 0.026 0.000 1.056 432 I CA -0.304 61.018 61.300 0.036 0.000 1.057 432 I CB 2.152 40.135 38.000 -0.030 0.000 1.240 432 I HN 0.658 nan 8.210 nan 0.000 0.423 433 T N 3.132 117.666 114.554 -0.035 0.000 2.754 433 T HA 0.459 4.806 4.350 -0.004 0.000 0.296 433 T C -1.920 172.741 174.700 -0.066 0.000 1.205 433 T CA -0.438 61.633 62.100 -0.049 0.000 1.009 433 T CB 1.743 70.543 68.868 -0.112 0.000 1.368 433 T HN 0.596 nan 8.240 nan 0.000 0.509 434 H N 0.894 119.882 119.070 -0.137 0.000 2.782 434 H HA 0.400 4.953 4.556 -0.004 0.000 0.347 434 H C -2.398 172.658 175.328 -0.453 0.000 1.038 434 H CA -1.832 54.089 56.048 -0.212 0.000 1.255 434 H CB 2.538 32.245 29.762 -0.091 0.000 1.623 434 H HN 0.296 nan 8.280 nan 0.000 0.525 435 P HA -0.120 nan 4.420 nan 0.000 0.223 435 P C 0.584 177.598 177.300 -0.476 0.000 1.144 435 P CA 1.363 63.834 63.100 -1.048 0.000 0.783 435 P CB 0.263 31.581 31.700 -0.637 0.000 0.771 436 D N -2.206 118.155 120.400 -0.065 0.000 2.340 436 D HA 0.086 4.723 4.640 -0.004 0.000 0.220 436 D C 1.429 177.674 176.300 -0.092 0.000 1.039 436 D CA 0.482 54.395 54.000 -0.144 0.000 0.866 436 D CB -1.141 39.501 40.800 -0.263 0.000 0.913 436 D HN 0.105 nan 8.370 nan 0.000 0.523 437 G N -0.576 108.205 108.800 -0.032 0.000 2.180 437 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.263 437 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.263 437 G C 1.129 176.149 174.900 0.200 0.000 0.989 437 G CA 1.059 46.220 45.100 0.103 0.000 0.692 437 G HN 0.887 nan 8.290 nan 0.000 0.526 438 R N -1.754 118.833 120.500 0.145 0.000 2.729 438 R HA 0.567 4.905 4.340 -0.004 0.000 0.215 438 R C 2.065 178.325 176.300 -0.066 0.000 0.970 438 R CA 1.451 57.598 56.100 0.078 0.000 1.196 438 R CB -0.613 29.677 30.300 -0.017 0.000 1.670 438 R HN 0.669 nan 8.270 nan 0.000 0.575 439 S N 1.452 117.060 115.700 -0.154 0.000 2.607 439 S HA -0.051 4.417 4.470 -0.004 0.000 0.224 439 S C 1.378 175.957 174.600 -0.034 0.000 0.969 439 S CA 0.634 58.721 58.200 -0.189 0.000 0.927 439 S CB -0.418 62.524 63.200 -0.429 0.000 0.772 439 S HN 0.844 nan 8.310 nan 0.000 0.533 440 H N 0.252 119.309 119.070 -0.022 0.000 2.543 440 H HA 0.288 4.841 4.556 -0.004 0.000 0.269 440 H C 0.594 175.949 175.328 0.046 0.000 1.005 440 H CA 0.074 56.142 56.048 0.033 0.000 1.146 440 H CB -0.654 29.146 29.762 0.063 0.000 1.353 440 H HN 0.296 nan 8.280 nan 0.000 0.595 441 R N 0.673 120.956 120.500 -0.362 0.000 2.428 441 R HA 0.499 4.837 4.340 -0.004 0.000 0.294 441 R C 1.256 177.528 176.300 -0.047 0.000 1.000 441 R CA -0.205 55.745 56.100 -0.250 0.000 0.960 441 R CB -0.517 29.614 30.300 -0.283 0.000 1.076 441 R HN 0.572 nan 8.270 nan 0.000 0.475 442 G N 0.985 109.805 108.800 0.032 0.000 2.249 442 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.273 442 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.273 442 G C 0.779 175.747 174.900 0.115 0.000 1.036 442 G CA 1.029 46.178 45.100 0.081 0.000 0.824 442 G HN 1.628 nan 8.290 nan 0.000 0.504 443 I N -4.976 115.673 120.570 0.133 0.000 3.081 443 I HA 0.333 4.501 4.170 -0.004 0.000 0.274 443 I C 2.216 178.413 176.117 0.133 0.000 1.178 443 I CA 0.122 61.531 61.300 0.181 0.000 1.460 443 I CB -0.312 37.797 38.000 0.182 0.000 1.137 443 I HN 0.029 nan 8.210 nan 0.000 0.443 444 F N 3.129 123.142 119.950 0.105 0.000 2.115 444 F HA -0.311 4.214 4.527 -0.003 0.000 0.300 444 F C 3.029 178.835 175.800 0.010 0.000 1.092 444 F CA 2.533 60.573 58.000 0.067 0.000 1.245 444 F CB -0.268 38.780 39.000 0.080 0.000 0.995 444 F HN 0.305 nan 8.300 nan 0.000 0.481 445 S N 0.398 116.216 115.700 0.196 0.000 2.359 445 S HA -0.267 4.201 4.470 -0.004 0.000 0.224 445 S C 2.316 176.895 174.600 -0.035 0.000 1.035 445 S CA 1.455 59.698 58.200 0.072 0.000 1.018 445 S CB -1.205 62.024 63.200 0.048 0.000 0.876 445 S HN 0.417 nan 8.310 nan 0.000 0.448 446 R N 1.050 121.476 120.500 -0.123 0.000 2.066 446 R HA 0.273 4.611 4.340 -0.004 0.000 0.232 446 R C 2.406 178.445 176.300 -0.435 0.000 1.131 446 R CA 1.468 57.324 56.100 -0.406 0.000 0.955 446 R CB -1.741 28.082 30.300 -0.795 0.000 0.851 446 R HN 0.485 nan 8.270 nan 0.000 0.432 447 L N 0.686 121.777 121.223 -0.220 0.000 1.976 447 L HA -0.024 4.314 4.340 -0.004 0.000 0.209 447 L C 2.536 179.375 176.870 -0.052 0.000 1.071 447 L CA 1.866 56.679 54.840 -0.044 0.000 0.746 447 L CB -0.389 41.721 42.059 0.085 0.000 0.890 447 L HN 0.410 nan 8.230 nan 0.000 0.432 448 L N -0.486 120.714 121.223 -0.038 0.000 2.079 448 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 448 L C 2.310 179.146 176.870 -0.057 0.000 1.081 448 L CA 1.631 56.421 54.840 -0.083 0.000 0.752 448 L CB -0.910 41.104 42.059 -0.075 0.000 0.896 448 L HN 0.433 nan 8.230 nan 0.000 0.433 449 D N -0.507 119.857 120.400 -0.061 0.000 2.097 449 D HA -0.224 4.414 4.640 -0.004 0.000 0.195 449 D C 2.346 178.610 176.300 -0.059 0.000 0.989 449 D CA 1.562 55.527 54.000 -0.059 0.000 0.827 449 D CB 0.079 40.827 40.800 -0.086 0.000 0.966 449 D HN 0.100 nan 8.370 nan 0.000 0.456 450 S N -1.074 114.571 115.700 -0.092 0.000 2.368 450 S HA -0.065 4.403 4.470 -0.004 0.000 0.225 450 S C 2.064 176.660 174.600 -0.006 0.000 1.030 450 S CA 0.854 59.015 58.200 -0.065 0.000 0.999 450 S CB -0.432 62.714 63.200 -0.090 0.000 0.844 450 S HN 0.367 nan 8.310 nan 0.000 0.459 451 L N 0.451 121.685 121.223 0.017 0.000 2.275 451 L HA 0.023 4.361 4.340 -0.004 0.000 0.215 451 L C 2.759 179.695 176.870 0.109 0.000 1.119 451 L CA 0.890 55.791 54.840 0.100 0.000 0.790 451 L CB -0.324 41.825 42.059 0.150 0.000 0.919 451 L HN 0.266 nan 8.230 nan 0.000 0.443 452 R N -0.488 120.039 120.500 0.046 0.000 2.100 452 R HA -0.083 4.255 4.340 -0.004 0.000 0.220 452 R C 2.709 179.034 176.300 0.041 0.000 1.091 452 R CA 1.134 57.260 56.100 0.043 0.000 0.986 452 R CB -0.441 29.873 30.300 0.022 0.000 0.888 452 R HN 0.392 nan 8.270 nan 0.000 0.444 453 Q N 1.983 121.797 119.800 0.023 0.000 2.096 453 Q HA -0.222 4.116 4.340 -0.004 0.000 0.204 453 Q C 1.621 177.639 176.000 0.029 0.000 0.982 453 Q CA 2.037 57.850 55.803 0.016 0.000 0.850 453 Q CB -0.821 27.916 28.738 -0.002 0.000 0.901 453 Q HN 0.768 nan 8.270 nan 0.000 0.422 454 E N -1.245 118.981 120.200 0.043 0.000 2.494 454 E HA 0.341 4.688 4.350 -0.004 0.000 0.193 454 E C 1.210 177.862 176.600 0.087 0.000 1.074 454 E CA 0.187 56.618 56.400 0.052 0.000 0.867 454 E CB -0.248 29.474 29.700 0.036 0.000 0.924 454 E HN 0.723 nan 8.360 nan 0.000 0.502 455 G N 1.226 110.080 108.800 0.090 0.000 2.168 455 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.257 455 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.257 455 G C 0.270 175.251 174.900 0.136 0.000 0.997 455 G CA 0.443 45.598 45.100 0.091 0.000 0.708 455 G HN 0.455 nan 8.290 nan 0.000 0.520 456 F N 0.303 120.253 119.950 0.000 0.000 2.163 456 F HA 0.350 4.875 4.527 -0.003 0.000 0.297 456 F C 1.480 177.290 175.800 0.017 0.000 1.094 456 F CA 0.559 58.558 58.000 -0.002 0.000 1.290 456 F CB 0.038 39.033 39.000 -0.008 0.000 1.017 456 F HN 0.153 nan 8.300 nan 0.000 0.483 457 L N 1.051 122.229 121.223 -0.075 0.000 2.305 457 L HA 0.202 4.539 4.340 -0.004 0.000 0.281 457 L C 1.368 178.220 176.870 -0.030 0.000 1.085 457 L CA 0.317 55.082 54.840 -0.126 0.000 0.813 457 L CB 1.287 43.341 42.059 -0.009 0.000 1.157 457 L HN 0.168 nan 8.230 nan 0.000 0.436 458 T N -2.676 111.875 114.554 -0.006 0.000 2.978 458 T HA 0.234 4.581 4.350 -0.004 0.000 0.248 458 T C 0.093 174.856 174.700 0.105 0.000 1.018 458 T CA -0.111 62.038 62.100 0.082 0.000 1.026 458 T CB 0.313 69.293 68.868 0.188 0.000 1.032 458 T HN 0.575 nan 8.240 nan 0.000 0.485 459 D N 0.726 121.185 120.400 0.097 0.000 2.736 459 D HA 0.516 5.154 4.640 -0.004 0.000 0.223 459 D C -1.900 174.442 176.300 0.071 0.000 1.231 459 D CA -0.677 53.378 54.000 0.091 0.000 0.818 459 D CB 1.560 42.431 40.800 0.118 0.000 1.587 459 D HN 0.022 nan 8.370 nan 0.000 0.463 460 D N 1.245 121.673 120.400 0.047 0.000 2.308 460 D HA 0.324 4.961 4.640 -0.004 0.000 0.242 460 D C 0.476 176.706 176.300 -0.117 0.000 1.059 460 D CA -0.440 53.551 54.000 -0.015 0.000 0.830 460 D CB 2.370 43.231 40.800 0.101 0.000 1.161 460 D HN 0.266 nan 8.370 nan 0.000 0.494 461 L N 0.572 121.625 121.223 -0.284 0.000 2.349 461 L HA 0.202 4.539 4.340 -0.004 0.000 0.200 461 L C 0.340 177.132 176.870 -0.130 0.000 1.064 461 L CA 0.496 55.167 54.840 -0.281 0.000 0.821 461 L CB 0.477 42.096 42.059 -0.735 0.000 1.027 461 L HN 0.115 nan 8.230 nan 0.000 0.476 462 V N -0.434 119.355 119.914 -0.207 0.000 2.509 462 V HA 0.396 4.514 4.120 -0.004 0.000 0.289 462 V C -0.860 175.136 176.094 -0.162 0.000 1.026 462 V CA -0.309 61.934 62.300 -0.096 0.000 0.872 462 V CB 1.552 33.373 31.823 -0.002 0.000 1.017 462 V HN 0.127 nan 8.190 nan 0.000 0.436 463 S N 4.065 119.723 115.700 -0.069 0.000 2.536 463 S HA 0.291 4.758 4.470 -0.004 0.000 0.246 463 S C -0.721 173.867 174.600 -0.019 0.000 1.077 463 S CA -0.459 57.730 58.200 -0.017 0.000 1.091 463 S CB 1.159 64.451 63.200 0.152 0.000 1.148 463 S HN 0.826 nan 8.310 nan 0.000 0.447 464 Q N 3.486 123.247 119.800 -0.065 0.000 2.771 464 Q HA 0.315 4.653 4.340 -0.004 0.000 0.239 464 Q C 0.276 176.248 176.000 -0.047 0.000 1.231 464 Q CA -0.227 55.552 55.803 -0.040 0.000 1.056 464 Q CB 0.233 28.947 28.738 -0.040 0.000 1.284 464 Q HN 0.723 nan 8.270 nan 0.000 0.558 465 E N 0.961 121.152 120.200 -0.015 0.000 2.481 465 E HA -0.116 4.231 4.350 -0.004 0.000 0.195 465 E C 0.983 177.592 176.600 0.014 0.000 1.047 465 E CA 0.340 56.742 56.400 0.003 0.000 0.867 465 E CB 0.499 30.217 29.700 0.030 0.000 0.858 465 E HN 0.619 nan 8.360 nan 0.000 0.513 466 E N 0.825 121.031 120.200 0.010 0.000 2.371 466 E HA -0.079 4.269 4.350 -0.004 0.000 0.194 466 E C 0.386 176.994 176.600 0.013 0.000 1.012 466 E CA 0.304 56.712 56.400 0.013 0.000 0.860 466 E CB -0.142 29.565 29.700 0.012 0.000 0.811 466 E HN -0.016 nan 8.360 nan 0.000 0.502 467 N N 0.801 119.506 118.700 0.009 0.000 2.419 467 N HA 0.194 4.931 4.740 -0.004 0.000 0.277 467 N C 0.683 176.208 175.510 0.024 0.000 1.006 467 N CA 0.059 53.117 53.050 0.013 0.000 0.923 467 N CB 1.548 40.038 38.487 0.006 0.000 1.140 467 N HN 0.007 nan 8.380 nan 0.000 0.488 468 G N 1.669 110.489 108.800 0.033 0.000 2.744 468 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.211 468 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.211 468 G C 0.467 175.407 174.900 0.066 0.000 1.143 468 G CA 0.409 45.539 45.100 0.050 0.000 0.788 468 G HN 0.565 nan 8.290 nan 0.000 0.534 469 Q N -0.038 119.794 119.800 0.054 0.000 2.211 469 Q HA 0.210 4.548 4.340 -0.004 0.000 0.231 469 Q C 0.648 176.692 176.000 0.074 0.000 0.865 469 Q CA -0.263 55.582 55.803 0.069 0.000 0.997 469 Q CB 0.392 29.159 28.738 0.048 0.000 1.101 469 Q HN 0.640 nan 8.270 nan 0.000 0.468 470 Q N 0.457 120.287 119.800 0.049 0.000 2.300 470 Q HA -0.069 4.269 4.340 -0.004 0.000 0.280 470 Q C 0.268 176.295 176.000 0.044 0.000 1.033 470 Q CA 0.646 56.414 55.803 -0.058 0.000 0.903 470 Q CB 0.725 29.308 28.738 -0.259 0.000 1.195 470 Q HN 0.357 nan 8.270 nan 0.000 0.386 471 Q N 2.624 122.447 119.800 0.038 0.000 2.396 471 Q HA 0.083 4.421 4.340 -0.004 0.000 0.220 471 Q C -0.396 175.748 176.000 0.239 0.000 0.900 471 Q CA 0.572 56.495 55.803 0.201 0.000 0.925 471 Q CB 0.632 29.457 28.738 0.146 0.000 1.065 471 Q HN 0.599 nan 8.270 nan 0.000 0.535 472 K N -1.071 119.325 120.400 -0.007 0.000 2.512 472 K HA 0.401 4.718 4.320 -0.004 0.000 0.263 472 K C -1.795 174.755 176.600 -0.083 0.000 0.966 472 K CA -0.964 55.382 56.287 0.097 0.000 0.851 472 K CB 1.671 34.231 32.500 0.100 0.000 1.395 472 K HN -0.122 nan 8.250 nan 0.000 0.440 473 Y N 2.366 122.710 120.300 0.073 0.000 2.346 473 Y HA 0.472 5.021 4.550 -0.003 0.000 0.332 473 Y C -1.923 174.045 175.900 0.113 0.000 0.985 473 Y CA -0.909 57.223 58.100 0.054 0.000 1.112 473 Y CB 1.491 40.100 38.460 0.248 0.000 1.170 473 Y HN 0.556 nan 8.280 nan 0.000 0.447 474 L N 7.341 128.147 121.223 -0.695 0.000 2.343 474 L HA 0.867 5.205 4.340 -0.004 0.000 0.278 474 L C 0.148 176.463 176.870 -0.925 0.000 0.996 474 L CA -0.577 53.950 54.840 -0.522 0.000 0.831 474 L CB 1.400 43.331 42.059 -0.214 0.000 1.232 474 L HN 0.896 nan 8.230 nan 0.000 0.413 475 G N 2.327 110.719 108.800 -0.679 0.000 2.911 475 G HA2 0.729 4.687 3.960 -0.004 0.000 0.299 475 G HA3 0.729 4.687 3.960 -0.004 0.000 0.299 475 G C -1.577 173.206 174.900 -0.194 0.000 1.283 475 G CA -0.443 44.408 45.100 -0.415 0.000 0.805 475 G HN 0.191 nan 8.290 nan 0.000 0.548 476 V N -0.099 119.779 119.914 -0.060 0.000 2.709 476 V HA 0.617 4.735 4.120 -0.004 0.000 0.308 476 V C 0.105 176.130 176.094 -0.115 0.000 1.062 476 V CA -0.692 61.566 62.300 -0.069 0.000 0.901 476 V CB 0.767 32.594 31.823 0.007 0.000 1.003 476 V HN 1.326 nan 8.190 nan 0.000 0.425 477 C N 3.363 122.517 119.300 -0.244 0.000 3.213 477 C HA 0.995 5.452 4.460 -0.004 0.000 0.319 477 C C -0.641 174.086 174.990 -0.439 0.000 1.386 477 C CA -0.964 57.709 59.018 -0.576 0.000 1.494 477 C CB 2.085 29.071 27.740 -1.257 0.000 1.905 477 C HN 1.068 nan 8.230 nan 0.000 0.456 478 R N 1.054 121.259 120.500 -0.492 0.000 2.523 478 R HA 0.580 4.918 4.340 -0.004 0.000 0.278 478 R C -1.480 174.822 176.300 0.003 0.000 1.150 478 R CA -0.559 55.386 56.100 -0.258 0.000 0.987 478 R CB 1.051 31.073 30.300 -0.462 0.000 1.232 478 R HN 0.932 nan 8.270 nan 0.000 0.424 479 L N 5.237 126.537 121.223 0.128 0.000 2.473 479 L HA 0.342 4.679 4.340 -0.004 0.000 0.268 479 L C -1.537 175.383 176.870 0.083 0.000 1.215 479 L CA -1.447 53.510 54.840 0.194 0.000 0.823 479 L CB 0.262 42.400 42.059 0.131 0.000 1.099 479 L HN 0.510 nan 8.230 nan 0.000 0.483 480 P HA 0.311 nan 4.420 nan 0.000 0.276 480 P C -0.090 177.222 177.300 0.020 0.000 1.261 480 P CA 0.129 63.252 63.100 0.038 0.000 0.800 480 P CB 1.119 32.840 31.700 0.036 0.000 1.066 481 G N 0.370 109.178 108.800 0.013 0.000 2.712 481 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.683 481 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.683 481 G C -2.913 171.992 174.900 0.007 0.000 1.320 481 G CA -0.636 44.470 45.100 0.010 0.000 0.847 481 G HN 0.682 nan 8.290 nan 0.000 0.553 482 P HA 0.474 nan 4.420 nan 0.000 0.276 482 P C 1.039 178.345 177.300 0.011 0.000 1.252 482 P CA 1.283 64.389 63.100 0.010 0.000 0.802 482 P CB 0.782 32.488 31.700 0.011 0.000 1.035 483 G N 0.511 109.319 108.800 0.013 0.000 2.168 483 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.257 483 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.257 483 G C 0.218 175.126 174.900 0.014 0.000 0.997 483 G CA -0.126 44.983 45.100 0.016 0.000 0.708 483 G HN 0.596 nan 8.290 nan 0.000 0.520 484 R N -0.134 120.368 120.500 0.003 0.000 2.428 484 R HA 0.594 4.932 4.340 -0.004 0.000 0.294 484 R C 0.453 176.740 176.300 -0.023 0.000 1.000 484 R CA -0.577 55.516 56.100 -0.010 0.000 0.960 484 R CB 0.867 31.151 30.300 -0.027 0.000 1.076 484 R HN 0.213 nan 8.270 nan 0.000 0.475 485 R N 1.181 121.674 120.500 -0.010 0.000 2.720 485 R HA 0.349 4.686 4.340 -0.004 0.000 0.272 485 R C -0.267 176.013 176.300 -0.033 0.000 0.991 485 R CA -1.095 55.020 56.100 0.023 0.000 1.010 485 R CB 0.493 30.835 30.300 0.069 0.000 1.141 485 R HN 0.551 nan 8.270 nan 0.000 0.494 486 H N 1.099 120.154 119.070 -0.024 0.000 2.764 486 H HA 0.281 4.835 4.556 -0.003 0.000 0.341 486 H C 0.175 175.489 175.328 -0.024 0.000 1.072 486 H CA 0.417 56.405 56.048 -0.100 0.000 1.444 486 H CB 0.628 30.194 29.762 -0.327 0.000 1.458 486 H HN -0.036 nan 8.280 nan 0.000 0.572 487 R N 2.220 122.743 120.500 0.038 0.000 2.807 487 R HA 0.414 4.752 4.340 -0.004 0.000 0.276 487 R C -0.213 176.034 176.300 -0.089 0.000 0.979 487 R CA -1.086 55.019 56.100 0.008 0.000 0.928 487 R CB 1.667 31.959 30.300 -0.013 0.000 1.191 487 R HN 0.567 nan 8.270 nan 0.000 0.471 488 R N 1.484 121.859 120.500 -0.208 0.000 2.389 488 R HA 0.298 4.635 4.340 -0.004 0.000 0.295 488 R C -0.388 175.812 176.300 -0.166 0.000 1.075 488 R CA -0.724 55.167 56.100 -0.349 0.000 1.005 488 R CB 0.494 30.474 30.300 -0.534 0.000 0.987 488 R HN 0.290 nan 8.270 nan 0.000 0.452 489 L N 3.197 124.351 121.223 -0.116 0.000 2.381 489 L HA 0.420 4.757 4.340 -0.004 0.000 0.274 489 L C -1.419 175.510 176.870 0.098 0.000 0.988 489 L CA -0.460 54.397 54.840 0.029 0.000 0.824 489 L CB 1.929 44.051 42.059 0.104 0.000 1.263 489 L HN 0.420 nan 8.230 nan 0.000 0.410 490 D N 5.894 126.391 120.400 0.161 0.000 2.375 490 D HA 0.621 5.258 4.640 -0.004 0.000 0.247 490 D C -0.687 175.875 176.300 0.437 0.000 1.061 490 D CA 0.303 54.471 54.000 0.281 0.000 0.834 490 D CB 2.169 43.159 40.800 0.316 0.000 1.247 490 D HN 0.443 nan 8.370 nan 0.000 0.489 491 I N 2.646 123.511 120.570 0.491 0.000 2.533 491 I HA 0.449 4.617 4.170 -0.004 0.000 0.290 491 I C -0.356 176.029 176.117 0.447 0.000 1.056 491 I CA -1.025 60.558 61.300 0.471 0.000 1.057 491 I CB 1.930 40.203 38.000 0.455 0.000 1.240 491 I HN 0.260 nan 8.210 nan 0.000 0.423 492 I N 3.844 124.562 120.570 0.247 0.000 2.545 492 I HA 0.704 4.871 4.170 -0.004 0.000 0.292 492 I C -1.276 174.915 176.117 0.122 0.000 1.040 492 I CA -0.906 60.495 61.300 0.169 0.000 1.068 492 I CB 2.161 40.035 38.000 -0.209 0.000 1.251 492 I HN 0.154 nan 8.210 nan 0.000 0.424 493 V N 6.453 126.480 119.914 0.188 0.000 2.384 493 V HA 0.598 4.715 4.120 -0.004 0.000 0.287 493 V C 0.148 176.362 176.094 0.199 0.000 1.020 493 V CA -0.484 61.873 62.300 0.095 0.000 0.850 493 V CB 1.566 33.356 31.823 -0.055 0.000 0.987 493 V HN 0.697 nan 8.190 nan 0.000 0.436 494 V N 3.691 123.693 119.914 0.146 0.000 3.001 494 V HA 0.796 4.914 4.120 -0.004 0.000 0.314 494 V C -2.938 173.097 176.094 -0.098 0.000 1.099 494 V CA -3.020 59.354 62.300 0.124 0.000 0.989 494 V CB 2.308 34.200 31.823 0.115 0.000 1.040 494 V HN 0.625 nan 8.190 nan 0.000 0.434 495 P HA 0.209 nan 4.420 nan 0.000 0.271 495 P C -0.199 176.985 177.300 -0.193 0.000 1.216 495 P CA 0.084 62.897 63.100 -0.478 0.000 0.776 495 P CB 0.267 31.974 31.700 0.011 0.000 0.881 496 Y N 2.941 123.044 120.300 -0.328 0.000 2.256 496 Y HA -0.266 4.281 4.550 -0.004 0.000 0.288 496 Y C 2.234 178.151 175.900 0.028 0.000 1.155 496 Y CA 2.441 60.465 58.100 -0.126 0.000 1.203 496 Y CB -0.778 37.619 38.460 -0.104 0.000 0.980 496 Y HN 0.363 nan 8.280 nan 0.000 0.530 497 S N -0.838 114.883 115.700 0.036 0.000 2.442 497 S HA -0.175 4.293 4.470 -0.004 0.000 0.236 497 S C 1.379 175.981 174.600 0.004 0.000 1.007 497 S CA 1.493 59.699 58.200 0.009 0.000 0.965 497 S CB -0.375 62.859 63.200 0.056 0.000 0.773 497 S HN 0.670 nan 8.310 nan 0.000 0.504 498 E N -0.336 119.885 120.200 0.035 0.000 2.501 498 E HA 0.238 4.586 4.350 -0.004 0.000 0.201 498 E C 0.838 177.493 176.600 0.093 0.000 1.016 498 E CA -0.402 56.040 56.400 0.070 0.000 0.920 498 E CB -0.085 29.688 29.700 0.122 0.000 1.023 498 E HN 0.451 nan 8.360 nan 0.000 0.474 499 F N 2.623 122.490 119.950 -0.138 0.000 2.043 499 F HA -0.323 4.202 4.527 -0.004 0.000 0.297 499 F C 2.229 178.003 175.800 -0.045 0.000 1.118 499 F CA 1.936 59.860 58.000 -0.127 0.000 1.202 499 F CB -0.675 38.131 39.000 -0.323 0.000 0.965 499 F HN 0.049 nan 8.300 nan 0.000 0.482 500 A N -0.698 121.987 122.820 -0.226 0.000 1.883 500 A HA -0.243 4.074 4.320 -0.004 0.000 0.217 500 A C 2.449 179.970 177.584 -0.106 0.000 1.186 500 A CA 1.945 53.827 52.037 -0.259 0.000 0.624 500 A CB -1.652 17.282 19.000 -0.110 0.000 0.822 500 A HN 0.583 nan 8.150 nan 0.000 0.444 501 C N -1.173 118.110 119.300 -0.028 0.000 2.440 501 C HA 0.130 4.587 4.460 -0.004 0.000 0.278 501 C C 3.302 178.332 174.990 0.066 0.000 1.295 501 C CA 0.605 59.636 59.018 0.022 0.000 1.738 501 C CB -1.317 26.435 27.740 0.021 0.000 1.987 501 C HN 0.703 nan 8.230 nan 0.000 0.492 502 A N 0.113 122.967 122.820 0.056 0.000 1.898 502 A HA -0.107 4.210 4.320 -0.004 0.000 0.216 502 A C 2.028 179.723 177.584 0.185 0.000 1.181 502 A CA 1.487 53.600 52.037 0.126 0.000 0.620 502 A CB -0.599 18.473 19.000 0.120 0.000 0.819 502 A HN 0.480 nan 8.150 nan 0.000 0.442 503 L N -0.776 120.463 121.223 0.025 0.000 2.027 503 L HA -0.089 4.248 4.340 -0.004 0.000 0.206 503 L C 2.271 179.191 176.870 0.084 0.000 1.074 503 L CA 1.945 56.785 54.840 -0.001 0.000 0.745 503 L CB -0.589 41.271 42.059 -0.332 0.000 0.898 503 L HN 0.361 nan 8.230 nan 0.000 0.433 504 L N -1.221 120.054 121.223 0.085 0.000 1.989 504 L HA -0.256 4.082 4.340 -0.004 0.000 0.211 504 L C 2.454 179.443 176.870 0.198 0.000 1.071 504 L CA 2.253 57.184 54.840 0.152 0.000 0.749 504 L CB -1.102 41.047 42.059 0.150 0.000 0.890 504 L HN 0.523 nan 8.230 nan 0.000 0.431 505 Y N -0.910 119.459 120.300 0.115 0.000 2.070 505 Y HA -0.327 4.220 4.550 -0.005 0.000 0.280 505 Y C 2.270 178.319 175.900 0.249 0.000 1.148 505 Y CA 2.047 60.233 58.100 0.142 0.000 1.125 505 Y CB -0.961 37.544 38.460 0.075 0.000 0.975 505 Y HN 0.221 nan 8.280 nan 0.000 0.492 506 F N 0.935 120.661 119.950 -0.373 0.000 2.365 506 F HA -0.106 4.418 4.527 -0.005 0.000 0.300 506 F C 2.266 177.929 175.800 -0.228 0.000 1.090 506 F CA 1.738 59.470 58.000 -0.447 0.000 1.408 506 F CB -0.841 38.104 39.000 -0.092 0.000 1.060 506 F HN 0.121 nan 8.300 nan 0.000 0.534 507 T N -0.548 113.997 114.554 -0.015 0.000 2.978 507 T HA 0.250 4.597 4.350 -0.004 0.000 0.262 507 T C 1.359 176.006 174.700 -0.088 0.000 1.063 507 T CA 0.778 62.841 62.100 -0.061 0.000 1.140 507 T CB -0.782 68.076 68.868 -0.016 0.000 0.886 507 T HN 0.495 nan 8.240 nan 0.000 0.470 508 G N 1.718 110.497 108.800 -0.035 0.000 2.575 508 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.267 508 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.267 508 G C 0.407 175.305 174.900 -0.003 0.000 1.264 508 G CA 0.016 45.137 45.100 0.034 0.000 0.935 508 G HN 0.995 nan 8.290 nan 0.000 0.568 509 S N 0.023 115.745 115.700 0.037 0.000 2.617 509 S HA 0.608 5.076 4.470 -0.004 0.000 0.255 509 S C 1.975 176.683 174.600 0.179 0.000 1.318 509 S CA 0.860 59.114 58.200 0.090 0.000 0.978 509 S CB 0.991 64.245 63.200 0.089 0.000 0.961 509 S HN 2.343 nan 8.310 nan 0.000 0.582 510 A N 0.621 123.519 122.820 0.130 0.000 1.865 510 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 510 A C 2.289 179.971 177.584 0.163 0.000 1.191 510 A CA 1.930 54.047 52.037 0.133 0.000 0.623 510 A CB -1.806 17.256 19.000 0.102 0.000 0.826 510 A HN 1.057 nan 8.150 nan 0.000 0.444 511 H N -1.307 117.826 119.070 0.104 0.000 2.353 511 H HA -0.202 4.351 4.556 -0.004 0.000 0.298 511 H C 1.927 177.319 175.328 0.108 0.000 1.103 511 H CA 2.203 58.307 56.048 0.095 0.000 1.293 511 H CB -0.549 29.265 29.762 0.086 0.000 1.372 511 H HN 0.506 nan 8.280 nan 0.000 0.501 512 F N 1.713 121.784 119.950 0.201 0.000 2.102 512 F HA -0.204 4.320 4.527 -0.004 0.000 0.298 512 F C 2.279 178.102 175.800 0.039 0.000 1.105 512 F CA 1.557 59.636 58.000 0.132 0.000 1.239 512 F CB -0.306 38.746 39.000 0.086 0.000 0.991 512 F HN 0.092 nan 8.300 nan 0.000 0.474 513 N N 0.779 119.548 118.700 0.116 0.000 2.104 513 N HA -0.170 4.567 4.740 -0.004 0.000 0.190 513 N C 1.907 177.352 175.510 -0.107 0.000 1.024 513 N CA 1.557 54.610 53.050 0.005 0.000 0.853 513 N CB -0.451 38.128 38.487 0.154 0.000 1.008 513 N HN 0.389 nan 8.380 nan 0.000 0.424 514 R N 0.570 121.013 120.500 -0.095 0.000 2.073 514 R HA -0.049 4.288 4.340 -0.004 0.000 0.234 514 R C 2.467 178.645 176.300 -0.203 0.000 1.134 514 R CA 1.722 57.741 56.100 -0.135 0.000 0.952 514 R CB -0.392 29.816 30.300 -0.153 0.000 0.850 514 R HN 0.337 nan 8.270 nan 0.000 0.433 515 S N 0.620 116.152 115.700 -0.280 0.000 2.382 515 S HA -0.112 4.355 4.470 -0.004 0.000 0.228 515 S C 2.049 176.490 174.600 -0.265 0.000 1.027 515 S CA 0.962 59.016 58.200 -0.243 0.000 0.991 515 S CB -0.133 62.961 63.200 -0.177 0.000 0.823 515 S HN 0.112 nan 8.310 nan 0.000 0.469 516 M N 1.791 121.153 119.600 -0.397 0.000 2.086 516 M HA 0.018 4.496 4.480 -0.004 0.000 0.261 516 M C 2.430 178.584 176.300 -0.243 0.000 1.067 516 M CA 1.469 56.521 55.300 -0.413 0.000 1.116 516 M CB -1.009 31.242 32.600 -0.582 0.000 1.348 516 M HN 0.384 nan 8.290 nan 0.000 0.407 517 R N -0.367 120.021 120.500 -0.186 0.000 2.115 517 R HA 0.011 4.348 4.340 -0.004 0.000 0.226 517 R C 2.267 178.506 176.300 -0.102 0.000 1.100 517 R CA 1.155 57.184 56.100 -0.118 0.000 0.980 517 R CB -0.417 29.837 30.300 -0.077 0.000 0.875 517 R HN 0.365 nan 8.270 nan 0.000 0.445 518 A N 1.339 124.091 122.820 -0.114 0.000 1.930 518 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 518 A C 2.070 179.600 177.584 -0.089 0.000 1.175 518 A CA 0.984 52.964 52.037 -0.095 0.000 0.627 518 A CB -0.358 18.580 19.000 -0.103 0.000 0.815 518 A HN 0.239 nan 8.150 nan 0.000 0.443 519 L N -0.208 120.951 121.223 -0.106 0.000 2.005 519 L HA -0.009 4.329 4.340 -0.004 0.000 0.207 519 L C 2.669 179.493 176.870 -0.078 0.000 1.072 519 L CA 2.234 57.020 54.840 -0.090 0.000 0.744 519 L CB -0.836 41.158 42.059 -0.107 0.000 0.895 519 L HN 0.320 nan 8.230 nan 0.000 0.433 520 A N -0.327 122.439 122.820 -0.089 0.000 1.917 520 A HA -0.329 3.989 4.320 -0.004 0.000 0.219 520 A C 2.469 180.021 177.584 -0.054 0.000 1.182 520 A CA 2.266 54.260 52.037 -0.070 0.000 0.633 520 A CB -0.778 18.177 19.000 -0.075 0.000 0.819 520 A HN 0.563 nan 8.150 nan 0.000 0.448 521 K N -0.394 119.973 120.400 -0.056 0.000 2.097 521 K HA -0.174 4.144 4.320 -0.004 0.000 0.206 521 K C 2.111 178.685 176.600 -0.043 0.000 1.049 521 K CA 2.045 58.305 56.287 -0.046 0.000 0.933 521 K CB -0.383 32.088 32.500 -0.048 0.000 0.717 521 K HN 0.659 nan 8.250 nan 0.000 0.442 522 T N -1.187 113.339 114.554 -0.047 0.000 2.833 522 T HA -0.087 4.261 4.350 -0.004 0.000 0.269 522 T C 1.299 175.979 174.700 -0.035 0.000 1.054 522 T CA 1.070 63.145 62.100 -0.042 0.000 1.135 522 T CB -0.130 68.713 68.868 -0.042 0.000 0.869 522 T HN 0.230 nan 8.240 nan 0.000 0.466 523 K N 1.164 121.544 120.400 -0.034 0.000 2.551 523 K HA 0.391 4.708 4.320 -0.004 0.000 0.204 523 K C 1.268 177.853 176.600 -0.024 0.000 1.033 523 K CA 0.183 56.454 56.287 -0.027 0.000 1.187 523 K CB -0.124 32.360 32.500 -0.026 0.000 0.900 523 K HN 0.497 nan 8.250 nan 0.000 0.499 524 G N 1.755 110.539 108.800 -0.027 0.000 2.225 524 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.267 524 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.267 524 G C 0.041 174.929 174.900 -0.021 0.000 1.024 524 G CA 0.663 45.749 45.100 -0.024 0.000 0.784 524 G HN 0.251 nan 8.290 nan 0.000 0.507 525 M N -0.871 118.713 119.600 -0.025 0.000 2.852 525 M HA 0.756 5.233 4.480 -0.004 0.000 0.301 525 M C 0.203 176.486 176.300 -0.027 0.000 1.229 525 M CA -0.864 54.422 55.300 -0.024 0.000 0.832 525 M CB 2.398 34.982 32.600 -0.027 0.000 1.726 525 M HN 0.188 nan 8.290 nan 0.000 0.497 526 S N 0.898 116.583 115.700 -0.025 0.000 2.603 526 S HA 0.668 5.136 4.470 -0.004 0.000 0.274 526 S C -2.129 172.455 174.600 -0.025 0.000 1.168 526 S CA -0.701 57.484 58.200 -0.025 0.000 0.963 526 S CB 1.265 64.456 63.200 -0.015 0.000 1.078 526 S HN 0.549 nan 8.310 nan 0.000 0.477 527 L N 4.858 126.060 121.223 -0.035 0.000 2.341 527 L HA 0.922 5.260 4.340 -0.004 0.000 0.278 527 L C -0.317 176.535 176.870 -0.030 0.000 1.005 527 L CA 0.255 55.074 54.840 -0.035 0.000 0.818 527 L CB 1.829 43.851 42.059 -0.061 0.000 1.259 527 L HN 0.786 nan 8.230 nan 0.000 0.418 528 S N 2.288 117.972 115.700 -0.026 0.000 2.720 528 S HA 0.481 4.949 4.470 -0.004 0.000 0.287 528 S C 0.344 174.883 174.600 -0.101 0.000 1.168 528 S CA -0.245 57.917 58.200 -0.062 0.000 0.832 528 S CB 1.160 64.343 63.200 -0.029 0.000 1.166 528 S HN 0.675 nan 8.310 nan 0.000 0.493 529 E N 0.325 120.354 120.200 -0.285 0.000 2.409 529 E HA -0.152 4.196 4.350 -0.004 0.000 0.198 529 E C 0.781 177.215 176.600 -0.277 0.000 1.024 529 E CA 1.037 57.223 56.400 -0.357 0.000 0.861 529 E CB -0.459 28.723 29.700 -0.864 0.000 0.788 529 E HN 0.731 nan 8.360 nan 0.000 0.521 530 H N 0.962 119.986 119.070 -0.076 0.000 2.418 530 H HA 0.470 5.024 4.556 -0.004 0.000 0.300 530 H C 1.047 176.366 175.328 -0.015 0.000 1.041 530 H CA 1.119 57.147 56.048 -0.035 0.000 1.364 530 H CB 0.790 30.532 29.762 -0.033 0.000 1.439 530 H HN 0.290 nan 8.280 nan 0.000 0.540 531 A N 0.198 123.076 122.820 0.097 0.000 2.490 531 A HA 0.377 4.695 4.320 -0.004 0.000 0.292 531 A C -2.014 175.584 177.584 0.024 0.000 1.047 531 A CA -0.700 51.368 52.037 0.053 0.000 0.632 531 A CB 0.535 19.568 19.000 0.055 0.000 1.323 531 A HN 0.068 nan 8.150 nan 0.000 0.448 532 L N 0.945 122.176 121.223 0.013 0.000 2.296 532 L HA 0.799 5.137 4.340 -0.004 0.000 0.286 532 L C -0.286 176.585 176.870 0.002 0.000 1.023 532 L CA 0.240 55.079 54.840 -0.002 0.000 0.812 532 L CB 1.421 43.475 42.059 -0.008 0.000 1.223 532 L HN 0.629 nan 8.230 nan 0.000 0.421 533 S N 2.561 118.259 115.700 -0.003 0.000 2.532 533 S HA 0.723 5.191 4.470 -0.004 0.000 0.301 533 S C -0.382 174.214 174.600 -0.007 0.000 1.083 533 S CA -0.515 57.684 58.200 -0.002 0.000 1.025 533 S CB 1.805 65.005 63.200 -0.001 0.000 1.056 533 S HN 0.780 nan 8.310 nan 0.000 0.494 534 T N 0.433 114.984 114.554 -0.004 0.000 2.940 534 T HA 0.601 4.949 4.350 -0.004 0.000 0.288 534 T C 0.049 174.746 174.700 -0.006 0.000 1.045 534 T CA 0.263 62.359 62.100 -0.006 0.000 1.018 534 T CB 0.861 69.728 68.868 -0.003 0.000 1.151 534 T HN 1.508 nan 8.240 nan 0.000 0.529 535 A N 1.273 124.089 122.820 -0.008 0.000 2.791 535 A HA -0.090 4.228 4.320 -0.004 0.000 0.292 535 A C 0.303 177.881 177.584 -0.009 0.000 1.487 535 A CA 0.757 52.789 52.037 -0.008 0.000 0.760 535 A CB -2.579 16.417 19.000 -0.005 0.000 1.031 535 A HN 0.877 nan 8.150 nan 0.000 0.503 536 V N 0.044 119.952 119.914 -0.011 0.000 2.583 536 V HA 0.368 4.486 4.120 -0.004 0.000 0.287 536 V C 0.803 176.890 176.094 -0.012 0.000 1.051 536 V CA -0.064 62.230 62.300 -0.010 0.000 1.010 536 V CB 1.656 33.472 31.823 -0.012 0.000 0.988 536 V HN 0.504 nan 8.190 nan 0.000 0.478 537 V N 6.786 126.694 119.914 -0.010 0.000 2.370 537 V HA 0.498 4.616 4.120 -0.004 0.000 0.279 537 V C 0.262 176.349 176.094 -0.011 0.000 1.029 537 V CA -0.529 61.764 62.300 -0.012 0.000 0.870 537 V CB 0.995 32.812 31.823 -0.010 0.000 0.984 537 V HN 0.833 nan 8.190 nan 0.000 0.451 538 R N 3.018 123.508 120.500 -0.017 0.000 2.803 538 R HA 0.502 4.839 4.340 -0.004 0.000 0.276 538 R C -0.406 175.879 176.300 -0.026 0.000 0.978 538 R CA -0.870 55.220 56.100 -0.016 0.000 0.939 538 R CB 1.920 32.208 30.300 -0.020 0.000 1.179 538 R HN 0.861 nan 8.270 nan 0.000 0.472 539 N N -0.810 117.877 118.700 -0.022 0.000 2.381 539 N HA 0.076 4.813 4.740 -0.004 0.000 0.289 539 N C 0.484 175.921 175.510 -0.122 0.000 1.288 539 N CA -0.445 52.575 53.050 -0.051 0.000 0.960 539 N CB -0.132 38.352 38.487 -0.005 0.000 1.116 539 N HN 0.319 nan 8.380 nan 0.000 0.557 540 T N -1.165 113.234 114.554 -0.258 0.000 3.007 540 T HA -0.075 4.273 4.350 -0.004 0.000 0.270 540 T C 0.296 174.728 174.700 -0.446 0.000 1.107 540 T CA 1.012 62.883 62.100 -0.383 0.000 1.118 540 T CB -0.468 68.094 68.868 -0.509 0.000 0.889 540 T HN 0.454 nan 8.240 nan 0.000 0.506 541 H N -0.193 118.858 119.070 -0.031 0.000 2.505 541 H HA 0.396 4.951 4.556 -0.002 0.000 0.289 541 H C 1.785 177.088 175.328 -0.041 0.000 1.052 541 H CA 0.163 56.189 56.048 -0.038 0.000 1.156 541 H CB -0.002 29.742 29.762 -0.030 0.000 1.507 541 H HN 0.432 nan 8.280 nan 0.000 0.548 542 G N 1.270 110.075 108.800 0.008 0.000 2.179 542 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.257 542 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.257 542 G C 0.417 175.326 174.900 0.015 0.000 1.010 542 G CA 0.311 45.409 45.100 -0.003 0.000 0.736 542 G HN 0.695 nan 8.290 nan 0.000 0.513 543 A N -0.177 122.667 122.820 0.039 0.000 2.289 543 A HA 0.692 5.009 4.320 -0.004 0.000 0.298 543 A C 0.588 178.183 177.584 0.019 0.000 1.208 543 A CA 0.091 52.151 52.037 0.037 0.000 0.845 543 A CB 0.512 19.549 19.000 0.062 0.000 1.125 543 A HN 0.596 nan 8.150 nan 0.000 0.517 544 K N 2.303 122.710 120.400 0.012 0.000 2.361 544 K HA 0.280 4.597 4.320 -0.004 0.000 0.283 544 K C 0.750 177.354 176.600 0.007 0.000 1.078 544 K CA 0.582 56.872 56.287 0.005 0.000 1.041 544 K CB 0.159 32.661 32.500 0.003 0.000 0.932 544 K HN 0.683 nan 8.250 nan 0.000 0.462 545 V N 2.952 122.869 119.914 0.004 0.000 3.263 545 V HA 0.248 4.366 4.120 -0.004 0.000 0.248 545 V C 0.865 176.960 176.094 0.001 0.000 1.145 545 V CA 1.262 63.564 62.300 0.005 0.000 1.107 545 V CB 0.333 32.159 31.823 0.004 0.000 0.797 545 V HN 0.711 nan 8.190 nan 0.000 0.467 546 G N -0.210 108.589 108.800 -0.002 0.000 2.513 546 G HA2 0.585 4.542 3.960 -0.004 0.000 0.317 546 G HA3 0.585 4.542 3.960 -0.004 0.000 0.317 546 G C -1.747 173.151 174.900 -0.004 0.000 1.277 546 G CA -0.529 44.569 45.100 -0.004 0.000 0.955 546 G HN 0.051 nan 8.290 nan 0.000 0.484 547 P HA 0.090 nan 4.420 nan 0.000 0.224 547 P C 1.316 178.613 177.300 -0.004 0.000 1.157 547 P CA 1.206 64.303 63.100 -0.004 0.000 0.799 547 P CB 0.523 32.221 31.700 -0.005 0.000 0.809 548 G N 1.528 110.325 108.800 -0.004 0.000 2.601 548 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.252 548 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.252 548 G C -0.579 174.320 174.900 -0.002 0.000 1.294 548 G CA 0.113 45.210 45.100 -0.004 0.000 0.912 548 G HN 0.670 nan 8.290 nan 0.000 0.574 549 R N -1.738 118.762 120.500 -0.001 0.000 2.795 549 R HA 0.724 5.062 4.340 -0.004 0.000 0.275 549 R C -0.698 175.604 176.300 0.003 0.000 0.981 549 R CA -1.086 55.015 56.100 0.001 0.000 0.917 549 R CB 1.896 32.197 30.300 0.002 0.000 1.202 549 R HN 0.550 nan 8.270 nan 0.000 0.469 550 V N 3.274 123.192 119.914 0.006 0.000 2.614 550 V HA 0.169 4.287 4.120 -0.004 0.000 0.291 550 V C 0.304 176.404 176.094 0.011 0.000 1.049 550 V CA -0.260 62.046 62.300 0.009 0.000 1.038 550 V CB 0.829 32.660 31.823 0.013 0.000 0.980 550 V HN 0.492 nan 8.190 nan 0.000 0.481 551 L N 7.140 128.370 121.223 0.011 0.000 2.325 551 L HA 0.470 4.807 4.340 -0.004 0.000 0.279 551 L C -2.026 174.854 176.870 0.016 0.000 1.054 551 L CA -1.795 53.053 54.840 0.013 0.000 0.804 551 L CB 1.745 43.811 42.059 0.011 0.000 1.200 551 L HN 0.466 nan 8.230 nan 0.000 0.436 552 P HA 0.072 nan 4.420 nan 0.000 0.271 552 P C -0.562 176.751 177.300 0.020 0.000 1.233 552 P CA -0.148 62.964 63.100 0.020 0.000 0.764 552 P CB 0.558 32.271 31.700 0.022 0.000 0.825 553 T N 0.503 115.067 114.554 0.017 0.000 3.317 553 T HA 0.300 4.647 4.350 -0.004 0.000 0.361 553 T C -1.543 173.160 174.700 0.004 0.000 1.499 553 T CA -1.674 60.437 62.100 0.018 0.000 1.529 553 T CB 0.924 69.804 68.868 0.020 0.000 0.997 553 T HN 0.177 nan 8.240 nan 0.000 0.624 554 P HA 0.009 nan 4.420 nan 0.000 0.223 554 P C 0.651 177.946 177.300 -0.007 0.000 1.151 554 P CA 0.952 64.049 63.100 -0.004 0.000 0.787 554 P CB 0.101 31.814 31.700 0.021 0.000 0.788 555 T N -4.636 109.918 114.554 0.001 0.000 2.883 555 T HA 0.306 4.653 4.350 -0.004 0.000 0.296 555 T C 0.888 175.611 174.700 0.038 0.000 1.117 555 T CA -0.746 61.350 62.100 -0.008 0.000 1.006 555 T CB 2.131 70.990 68.868 -0.016 0.000 1.191 555 T HN -0.167 nan 8.240 nan 0.000 0.508 556 E N 0.458 120.700 120.200 0.070 0.000 2.118 556 E HA -0.149 4.199 4.350 -0.004 0.000 0.195 556 E C 1.810 178.669 176.600 0.431 0.000 0.992 556 E CA 1.111 57.668 56.400 0.263 0.000 0.804 556 E CB -0.085 29.844 29.700 0.382 0.000 0.741 556 E HN 0.620 nan 8.360 nan 0.000 0.458 557 K N 0.810 121.315 120.400 0.175 0.000 2.103 557 K HA -0.178 4.140 4.320 -0.004 0.000 0.207 557 K C 1.785 178.515 176.600 0.216 0.000 1.048 557 K CA 1.465 57.817 56.287 0.109 0.000 0.930 557 K CB -0.030 32.351 32.500 -0.198 0.000 0.716 557 K HN 0.135 nan 8.250 nan 0.000 0.444 558 D N 0.375 120.857 120.400 0.136 0.000 2.117 558 D HA -0.141 4.497 4.640 -0.004 0.000 0.197 558 D C 1.985 178.368 176.300 0.138 0.000 0.987 558 D CA 1.166 55.231 54.000 0.110 0.000 0.829 558 D CB -0.100 40.737 40.800 0.062 0.000 0.961 558 D HN -0.013 nan 8.370 nan 0.000 0.460 559 V N 0.980 120.992 119.914 0.163 0.000 2.255 559 V HA -0.255 3.863 4.120 -0.004 0.000 0.247 559 V C 2.260 178.398 176.094 0.072 0.000 1.051 559 V CA 1.474 63.820 62.300 0.076 0.000 1.018 559 V CB -0.749 31.080 31.823 0.010 0.000 0.641 559 V HN 0.039 nan 8.190 nan 0.000 0.445 560 F N 0.286 120.304 119.950 0.113 0.000 2.075 560 F HA -0.147 4.378 4.527 -0.004 0.000 0.297 560 F C 2.649 178.497 175.800 0.080 0.000 1.113 560 F CA 2.156 60.226 58.000 0.116 0.000 1.218 560 F CB -0.651 38.466 39.000 0.195 0.000 0.984 560 F HN -0.047 nan 8.300 nan 0.000 0.472 561 R N 0.849 121.521 120.500 0.287 0.000 2.097 561 R HA -0.207 4.130 4.340 -0.004 0.000 0.236 561 R C 2.202 178.564 176.300 0.102 0.000 1.135 561 R CA 1.915 58.111 56.100 0.159 0.000 0.934 561 R CB -0.803 29.566 30.300 0.115 0.000 0.846 561 R HN 0.297 nan 8.270 nan 0.000 0.431 562 L N 0.687 121.958 121.223 0.081 0.000 2.189 562 L HA -0.190 4.147 4.340 -0.004 0.000 0.214 562 L C 2.063 178.950 176.870 0.028 0.000 1.097 562 L CA 0.968 55.834 54.840 0.044 0.000 0.764 562 L CB -0.203 41.875 42.059 0.031 0.000 0.900 562 L HN 0.335 nan 8.230 nan 0.000 0.436 563 L N -0.470 120.770 121.223 0.029 0.000 2.592 563 L HA 0.165 4.503 4.340 -0.004 0.000 0.227 563 L C 1.232 178.118 176.870 0.026 0.000 1.127 563 L CA 0.254 55.095 54.840 0.002 0.000 0.884 563 L CB -0.320 41.710 42.059 -0.049 0.000 1.065 563 L HN 0.430 nan 8.230 nan 0.000 0.457 564 G N 1.195 110.027 108.800 0.054 0.000 2.246 564 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.273 564 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.273 564 G C -0.228 174.721 174.900 0.082 0.000 1.055 564 G CA 0.069 45.203 45.100 0.058 0.000 0.851 564 G HN 0.265 nan 8.290 nan 0.000 0.500 565 L N 0.377 121.682 121.223 0.137 0.000 2.370 565 L HA 0.610 4.948 4.340 -0.004 0.000 0.266 565 L C -1.879 175.144 176.870 0.254 0.000 1.002 565 L CA -2.517 52.440 54.840 0.195 0.000 0.818 565 L CB 2.588 44.790 42.059 0.238 0.000 1.325 565 L HN -0.031 nan 8.230 nan 0.000 0.418 566 P HA 0.045 nan 4.420 nan 0.000 0.280 566 P C -0.933 176.420 177.300 0.087 0.000 1.244 566 P CA -0.241 62.938 63.100 0.132 0.000 0.784 566 P CB 0.678 32.427 31.700 0.081 0.000 0.913 567 Y N 3.754 123.929 120.300 -0.209 0.000 2.607 567 Y HA 0.023 4.571 4.550 -0.004 0.000 0.348 567 Y C 0.602 176.157 175.900 -0.574 0.000 1.261 567 Y CA 0.530 58.204 58.100 -0.711 0.000 1.480 567 Y CB 0.628 38.790 38.460 -0.497 0.000 1.358 567 Y HN 0.336 nan 8.280 nan 0.000 0.630 568 R N 3.861 123.283 120.500 -1.795 0.000 2.574 568 R HA 0.197 4.535 4.340 -0.004 0.000 0.288 568 R C -1.045 174.540 176.300 -1.192 0.000 1.004 568 R CA -1.025 54.490 56.100 -0.975 0.000 0.895 568 R CB 1.556 31.641 30.300 -0.359 0.000 1.191 568 R HN 0.651 nan 8.270 nan 0.000 0.444 569 E N 2.910 122.749 120.200 -0.603 0.000 2.404 569 E HA 0.034 4.382 4.350 -0.004 0.000 0.261 569 E C -1.729 174.684 176.600 -0.313 0.000 1.074 569 E CA -1.794 54.405 56.400 -0.335 0.000 0.917 569 E CB 0.596 30.215 29.700 -0.134 0.000 0.965 569 E HN 0.299 nan 8.360 nan 0.000 0.433 570 P HA -0.232 nan 4.420 nan 0.000 0.216 570 P C 1.047 178.218 177.300 -0.214 0.000 1.157 570 P CA 2.398 65.375 63.100 -0.205 0.000 0.880 570 P CB 0.112 31.743 31.700 -0.116 0.000 0.791 571 A N -0.681 122.041 122.820 -0.163 0.000 2.076 571 A HA -0.181 4.137 4.320 -0.004 0.000 0.220 571 A C 2.021 179.516 177.584 -0.149 0.000 1.160 571 A CA 2.114 54.067 52.037 -0.140 0.000 0.653 571 A CB -1.483 17.451 19.000 -0.109 0.000 0.801 571 A HN 0.305 nan 8.150 nan 0.000 0.455 572 E N -0.127 119.962 120.200 -0.184 0.000 2.419 572 E HA 0.183 4.531 4.350 -0.004 0.000 0.190 572 E C 1.277 177.746 176.600 -0.218 0.000 1.040 572 E CA 0.107 56.408 56.400 -0.165 0.000 0.900 572 E CB -0.546 29.062 29.700 -0.152 0.000 1.054 572 E HN 0.733 nan 8.360 nan 0.000 0.462 573 R N 0.246 120.543 120.500 -0.338 0.000 2.546 573 R HA 0.144 4.481 4.340 -0.004 0.000 0.320 573 R C 0.151 176.284 176.300 -0.278 0.000 1.021 573 R CA -0.216 55.527 56.100 -0.595 0.000 1.088 573 R CB 0.527 30.162 30.300 -1.108 0.000 1.278 573 R HN 0.144 nan 8.270 nan 0.000 0.557 574 D N 0.516 120.835 120.400 -0.135 0.000 2.348 574 D HA -0.056 4.582 4.640 -0.004 0.000 0.248 574 D C 0.313 176.613 176.300 -0.000 0.000 1.142 574 D CA 0.760 54.724 54.000 -0.060 0.000 0.904 574 D CB 0.087 40.850 40.800 -0.061 0.000 0.901 574 D HN 0.322 nan 8.370 nan 0.000 0.523 575 W N 0.000 121.346 121.300 0.077 0.000 2.388 575 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 575 W CA 0.000 57.423 57.345 0.131 0.000 1.226 575 W CB 0.000 29.422 29.460 -0.063 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535