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 1lk9_1_B DATA FIRST_RESID 1 DATA SEQUENCE KMTWTMKAAE EAEAVANINc SEHGRAFLDG IISEGSPKcE cNTcYTGPDc DATA SEQUENCE SEKIQGcSAD VASGDGLFLE EYWKQHKEAS AVLVSPWHRM SYFFNPVSNF DATA SEQUENCE ISFELEKTIK ELHEVVGNAA AKDRYIVFGV GVTQLIHGLV ISLSPNMTAT DATA SEQUENCE PDAPESKVVA HAPFYPVFRE QTKYFDKKGY VWAGNAANYV NVSNPEQYIE DATA SEQUENCE MVTSPNNPEG LLRHAVIKGC KSIYDMVYYW PHYTPIKYKA DEDILLFTMS DATA SEQUENCE KFTGHSGSRF GWALIKDESV YNNLLNYMTK NTEGTPRETQ LRSLKVLKEV DATA SEQUENCE VAMVKTQKGT MRDLNTFGFK KLRERWVNIT ALLDQSDRFS YQELPQSEYC DATA SEQUENCE NYFRRMRPPS PSYAWVKcEW EEDKDcYQTF QNGRINTQNG VGFEASSRYV DATA SEQUENCE RLSLIKTQDD FDQLMYYLKD MVKAKRK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.581 176.600 -0.032 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 M N 2.140 121.707 119.600 -0.055 0.000 2.240 2 M HA 0.412 4.892 4.480 -0.000 0.000 0.333 2 M C 1.290 177.544 176.300 -0.078 0.000 1.110 2 M CA 0.680 55.920 55.300 -0.099 0.000 1.173 2 M CB 0.416 32.938 32.600 -0.131 0.000 1.458 2 M HN 1.158 nan 8.290 nan 0.000 0.458 3 T N -1.810 112.676 114.554 -0.113 0.000 3.216 3 T HA 0.145 4.495 4.350 -0.000 0.000 0.167 3 T C 1.317 176.027 174.700 0.017 0.000 0.905 3 T CA -0.151 61.946 62.100 -0.006 0.000 1.042 3 T CB -0.207 68.724 68.868 0.103 0.000 1.787 3 T HN 0.749 nan 8.240 nan 0.000 0.355 4 W N 3.087 124.414 121.300 0.044 0.000 2.465 4 W HA 0.026 4.686 4.660 -0.000 0.000 0.268 4 W C 1.498 178.045 176.519 0.046 0.000 1.242 4 W CA 1.586 58.964 57.345 0.054 0.000 1.248 4 W CB -1.711 27.801 29.460 0.087 0.000 1.118 4 W HN 0.597 nan 8.180 nan 0.000 0.587 5 T N -1.766 112.459 114.554 -0.550 0.000 3.088 5 T HA -0.055 4.295 4.350 -0.000 0.000 0.259 5 T C 1.787 176.362 174.700 -0.207 0.000 1.122 5 T CA 0.884 62.683 62.100 -0.501 0.000 1.095 5 T CB -0.408 68.016 68.868 -0.740 0.000 0.930 5 T HN 0.104 nan 8.240 nan 0.000 0.508 6 M N 1.238 120.756 119.600 -0.137 0.000 2.080 6 M HA -0.048 4.432 4.480 -0.000 0.000 0.260 6 M C 2.424 178.702 176.300 -0.037 0.000 1.068 6 M CA 1.800 57.053 55.300 -0.078 0.000 1.109 6 M CB -0.215 32.356 32.600 -0.048 0.000 1.342 6 M HN 0.201 nan 8.290 nan 0.000 0.405 7 K N -0.306 120.093 120.400 -0.001 0.000 2.026 7 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 7 K C 1.799 178.404 176.600 0.009 0.000 1.048 7 K CA 1.624 57.921 56.287 0.016 0.000 0.929 7 K CB -0.248 32.279 32.500 0.045 0.000 0.713 7 K HN 0.419 nan 8.250 nan 0.000 0.439 8 A N 0.960 123.787 122.820 0.012 0.000 1.902 8 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 8 A C 2.318 179.889 177.584 -0.021 0.000 1.181 8 A CA 1.840 53.880 52.037 0.005 0.000 0.623 8 A CB -0.792 18.218 19.000 0.015 0.000 0.818 8 A HN 0.501 nan 8.150 nan 0.000 0.443 9 A N -0.028 122.763 122.820 -0.048 0.000 1.877 9 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 9 A C 1.921 179.483 177.584 -0.037 0.000 1.186 9 A CA 1.671 53.674 52.037 -0.055 0.000 0.620 9 A CB -0.577 18.372 19.000 -0.084 0.000 0.822 9 A HN 0.637 nan 8.150 nan 0.000 0.443 10 E N -0.322 119.859 120.200 -0.030 0.000 2.106 10 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 10 E C 1.974 178.566 176.600 -0.013 0.000 0.984 10 E CA 1.155 57.542 56.400 -0.022 0.000 0.806 10 E CB -0.178 29.512 29.700 -0.018 0.000 0.750 10 E HN 0.717 nan 8.360 nan 0.000 0.458 11 E N 0.702 120.898 120.200 -0.006 0.000 2.077 11 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 11 E C 2.149 178.750 176.600 0.002 0.000 0.989 11 E CA 0.855 57.256 56.400 0.002 0.000 0.800 11 E CB -0.100 29.607 29.700 0.010 0.000 0.746 11 E HN 0.206 nan 8.360 nan 0.000 0.452 12 A N 1.677 124.496 122.820 -0.002 0.000 1.902 12 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 12 A C 1.948 179.530 177.584 -0.004 0.000 1.181 12 A CA 1.374 53.413 52.037 0.003 0.000 0.623 12 A CB -0.375 18.622 19.000 -0.005 0.000 0.818 12 A HN 0.163 nan 8.150 nan 0.000 0.443 13 E N -0.272 119.919 120.200 -0.015 0.000 2.072 13 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 13 E C 2.346 178.935 176.600 -0.019 0.000 0.985 13 E CA 0.920 57.308 56.400 -0.020 0.000 0.801 13 E CB -0.293 29.391 29.700 -0.025 0.000 0.750 13 E HN 0.618 nan 8.360 nan 0.000 0.452 14 A N 1.536 124.347 122.820 -0.016 0.000 1.902 14 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 14 A C 2.573 180.146 177.584 -0.019 0.000 1.181 14 A CA 1.743 53.771 52.037 -0.016 0.000 0.623 14 A CB -0.883 18.111 19.000 -0.010 0.000 0.818 14 A HN 0.241 nan 8.150 nan 0.000 0.443 15 V N -2.631 117.275 119.914 -0.013 0.000 2.515 15 V HA 0.021 4.141 4.120 -0.000 0.000 0.250 15 V C 2.408 178.475 176.094 -0.045 0.000 1.058 15 V CA 1.790 64.076 62.300 -0.022 0.000 1.064 15 V CB -1.266 30.557 31.823 -0.000 0.000 0.675 15 V HN 0.499 nan 8.190 nan 0.000 0.461 16 A N 0.632 123.431 122.820 -0.034 0.000 2.066 16 A HA -0.049 4.270 4.320 -0.000 0.000 0.218 16 A C 1.884 179.436 177.584 -0.052 0.000 1.157 16 A CA 1.591 53.601 52.037 -0.045 0.000 0.670 16 A CB -0.720 18.265 19.000 -0.025 0.000 0.804 16 A HN 0.602 nan 8.150 nan 0.000 0.453 17 N N -0.273 118.401 118.700 -0.043 0.000 2.336 17 N HA 0.172 4.912 4.740 -0.000 0.000 0.189 17 N C 0.119 175.602 175.510 -0.045 0.000 1.113 17 N CA 0.040 53.065 53.050 -0.042 0.000 0.858 17 N CB -0.049 38.418 38.487 -0.033 0.000 0.970 17 N HN 0.474 nan 8.380 nan 0.000 0.471 18 I N 1.607 122.146 120.570 -0.051 0.000 2.710 18 I HA -0.105 4.065 4.170 -0.000 0.000 0.286 18 I C 0.818 176.901 176.117 -0.056 0.000 1.181 18 I CA -0.226 61.044 61.300 -0.050 0.000 1.430 18 I CB 0.238 38.205 38.000 -0.055 0.000 1.367 18 I HN -0.018 nan 8.210 nan 0.000 0.577 19 N N 6.031 124.705 118.700 -0.044 0.000 2.405 19 N HA 0.102 4.842 4.740 -0.000 0.000 0.260 19 N C -0.491 174.992 175.510 -0.046 0.000 1.152 19 N CA -0.220 52.803 53.050 -0.045 0.000 0.948 19 N CB 0.468 38.935 38.487 -0.032 0.000 1.111 19 N HN 0.558 nan 8.380 nan 0.000 0.485 20 c N 1.971 120.534 118.600 -0.062 0.000 2.849 20 c HA 0.306 4.875 4.570 -0.000 0.000 0.271 20 c C 0.908 174.962 174.090 -0.060 0.000 1.519 20 c CA -0.487 55.809 56.329 -0.055 0.000 1.783 20 c CB -1.945 40.519 42.510 -0.077 0.000 2.869 20 c HN 0.854 nan 8.230 nan 0.000 0.527 21 S N 1.929 117.592 115.700 -0.062 0.000 3.473 21 S HA -0.226 4.244 4.470 -0.000 0.000 0.339 21 S C 0.610 175.066 174.600 -0.240 0.000 1.148 21 S CA 1.333 59.484 58.200 -0.080 0.000 0.969 21 S CB -1.287 61.929 63.200 0.026 0.000 0.936 21 S HN 0.859 nan 8.310 nan 0.000 0.530 22 E N -1.718 118.333 120.200 -0.249 0.000 3.286 22 E HA -0.267 4.083 4.350 -0.000 0.000 0.292 22 E C -0.038 176.204 176.600 -0.596 0.000 0.928 22 E CA 1.250 57.427 56.400 -0.372 0.000 0.982 22 E CB -1.318 28.144 29.700 -0.397 0.000 1.500 22 E HN 0.861 nan 8.360 nan 0.000 0.441 23 H N -1.268 117.658 119.070 -0.239 0.000 2.649 23 H HA 0.470 5.026 4.556 -0.000 0.000 0.258 23 H C 0.836 176.031 175.328 -0.221 0.000 1.165 23 H CA 0.832 56.646 56.048 -0.389 0.000 1.006 23 H CB 1.390 30.648 29.762 -0.840 0.000 1.743 23 H HN 0.279 nan 8.280 nan 0.000 0.609 24 G N 0.815 109.574 108.800 -0.068 0.000 2.430 24 G HA2 0.432 4.392 3.960 -0.000 0.000 0.300 24 G HA3 0.432 4.392 3.960 -0.000 0.000 0.300 24 G C -1.458 173.374 174.900 -0.113 0.000 1.330 24 G CA -0.965 44.103 45.100 -0.053 0.000 0.813 24 G HN 0.182 nan 8.290 nan 0.000 0.487 25 R N -0.831 119.562 120.500 -0.178 0.000 2.692 25 R HA 0.845 5.185 4.340 -0.000 0.000 0.269 25 R C -1.399 174.631 176.300 -0.449 0.000 1.030 25 R CA -0.219 55.691 56.100 -0.316 0.000 0.882 25 R CB 1.119 31.180 30.300 -0.398 0.000 1.250 25 R HN 1.839 nan 8.270 nan 0.000 0.465 26 A N 1.563 124.108 122.820 -0.458 0.000 2.355 26 A HA 0.837 5.157 4.320 -0.000 0.000 0.324 26 A C -1.429 175.857 177.584 -0.497 0.000 1.117 26 A CA -0.625 51.177 52.037 -0.391 0.000 0.785 26 A CB 0.902 19.804 19.000 -0.163 0.000 1.254 26 A HN 0.437 nan 8.150 nan 0.000 0.453 27 F N 0.300 120.255 119.950 0.008 0.000 2.579 27 F HA 0.453 4.980 4.527 -0.000 0.000 0.324 27 F C 1.264 177.066 175.800 0.003 0.000 1.058 27 F CA -0.781 57.222 58.000 0.005 0.000 0.944 27 F CB 1.538 40.542 39.000 0.008 0.000 1.245 27 F HN 0.487 nan 8.300 nan 0.000 0.477 28 L N 0.717 122.074 121.223 0.222 0.000 2.081 28 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 28 L C 1.338 178.265 176.870 0.095 0.000 1.080 28 L CA 1.589 56.497 54.840 0.112 0.000 0.754 28 L CB -0.328 41.776 42.059 0.075 0.000 0.893 28 L HN 0.651 nan 8.230 nan 0.000 0.433 29 D N -0.768 119.698 120.400 0.110 0.000 2.427 29 D HA 0.083 4.722 4.640 -0.000 0.000 0.224 29 D C 0.827 177.185 176.300 0.096 0.000 1.157 29 D CA -0.131 53.914 54.000 0.074 0.000 0.828 29 D CB -0.413 40.409 40.800 0.036 0.000 0.974 29 D HN 0.061 nan 8.370 nan 0.000 0.498 30 G N 0.489 109.371 108.800 0.136 0.000 2.594 30 G HA2 0.326 4.286 3.960 -0.000 0.000 0.243 30 G HA3 0.326 4.286 3.960 -0.000 0.000 0.243 30 G C 0.292 175.237 174.900 0.076 0.000 1.229 30 G CA -0.717 44.459 45.100 0.127 0.000 0.843 30 G HN 0.298 nan 8.290 nan 0.000 0.578 31 I N 1.222 121.833 120.570 0.067 0.000 2.741 31 I HA -0.085 4.085 4.170 -0.000 0.000 0.288 31 I C 0.482 176.622 176.117 0.039 0.000 1.192 31 I CA 0.002 61.330 61.300 0.048 0.000 1.426 31 I CB 0.359 38.386 38.000 0.046 0.000 1.367 31 I HN 0.114 nan 8.210 nan 0.000 0.563 32 I N 5.745 126.334 120.570 0.032 0.000 2.496 32 I HA 0.099 4.269 4.170 -0.000 0.000 0.285 32 I C 0.503 176.633 176.117 0.022 0.000 1.080 32 I CA 0.559 61.875 61.300 0.026 0.000 1.404 32 I CB 0.962 38.976 38.000 0.023 0.000 1.403 32 I HN 0.515 nan 8.210 nan 0.000 0.539 33 S N 5.961 121.672 115.700 0.018 0.000 2.619 33 S HA 0.320 4.789 4.470 -0.000 0.000 0.280 33 S C -0.213 174.394 174.600 0.012 0.000 1.150 33 S CA -0.448 57.762 58.200 0.016 0.000 0.978 33 S CB 0.760 63.970 63.200 0.017 0.000 1.041 33 S HN 0.647 nan 8.310 nan 0.000 0.485 34 E N 2.710 122.917 120.200 0.011 0.000 2.586 34 E HA -0.234 4.115 4.350 -0.000 0.000 0.259 34 E C 0.862 177.467 176.600 0.009 0.000 1.107 34 E CA 1.173 57.579 56.400 0.009 0.000 0.754 34 E CB -2.049 27.655 29.700 0.008 0.000 1.335 34 E HN 1.730 nan 8.360 nan 0.000 0.411 35 G N -1.277 107.530 108.800 0.011 0.000 2.179 35 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.260 35 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.260 35 G C 0.267 175.174 174.900 0.011 0.000 0.977 35 G CA 0.570 45.676 45.100 0.011 0.000 0.641 35 G HN 0.530 nan 8.290 nan 0.000 0.533 36 S N 0.982 116.688 115.700 0.011 0.000 2.595 36 S HA 0.743 5.213 4.470 -0.000 0.000 0.281 36 S C -2.902 171.706 174.600 0.013 0.000 1.117 36 S CA -1.024 57.181 58.200 0.010 0.000 0.873 36 S CB 3.205 66.406 63.200 0.003 0.000 1.108 36 S HN 0.185 nan 8.310 nan 0.000 0.477 37 P HA 0.194 nan 4.420 nan 0.000 0.271 37 P C -0.820 176.485 177.300 0.009 0.000 1.216 37 P CA -0.268 62.846 63.100 0.023 0.000 0.771 37 P CB 0.326 32.048 31.700 0.037 0.000 0.864 38 K N 1.579 121.989 120.400 0.017 0.000 2.319 38 K HA 0.171 4.491 4.320 -0.000 0.000 0.265 38 K C 0.021 176.614 176.600 -0.013 0.000 1.000 38 K CA -0.280 56.012 56.287 0.009 0.000 0.943 38 K CB 0.316 32.831 32.500 0.024 0.000 0.950 38 K HN 0.494 nan 8.250 nan 0.000 0.485 39 c N 2.495 121.082 118.600 -0.021 0.000 2.648 39 c HA 0.053 4.623 4.570 -0.000 0.000 0.419 39 c C 0.405 174.485 174.090 -0.017 0.000 1.352 39 c CA -0.213 56.089 56.329 -0.046 0.000 1.816 39 c CB -0.941 41.551 42.510 -0.030 0.000 2.598 39 c HN 0.620 nan 8.230 nan 0.000 0.598 40 E N 1.974 122.152 120.200 -0.036 0.000 2.081 40 E HA 0.292 4.642 4.350 -0.000 0.000 0.276 40 E C -0.590 176.031 176.600 0.034 0.000 0.950 40 E CA -0.371 56.046 56.400 0.028 0.000 0.776 40 E CB 0.743 30.490 29.700 0.078 0.000 1.094 40 E HN 0.680 nan 8.360 nan 0.000 0.402 41 c N 3.132 121.775 118.600 0.073 0.000 2.398 41 c HA 0.282 4.851 4.570 -0.000 0.000 0.364 41 c C 0.772 174.943 174.090 0.136 0.000 1.219 41 c CA -1.213 55.176 56.329 0.100 0.000 2.312 41 c CB 0.043 42.642 42.510 0.148 0.000 2.428 41 c HN 0.697 nan 8.230 nan 0.000 0.564 42 N N 1.143 119.931 118.700 0.146 0.000 2.340 42 N HA 0.097 4.836 4.740 -0.000 0.000 0.236 42 N C 0.145 175.816 175.510 0.267 0.000 1.296 42 N CA 0.340 53.506 53.050 0.194 0.000 0.896 42 N CB 0.182 38.777 38.487 0.180 0.000 1.127 42 N HN 0.678 nan 8.380 nan 0.000 0.442 43 T N 0.772 115.461 114.554 0.225 0.000 2.891 43 T HA -0.045 4.304 4.350 -0.000 0.000 0.296 43 T C 0.886 175.678 174.700 0.154 0.000 1.025 43 T CA 0.097 62.303 62.100 0.177 0.000 1.149 43 T CB -0.358 68.606 68.868 0.160 0.000 1.007 43 T HN 0.673 nan 8.240 nan 0.000 0.528 44 c N 1.546 120.181 118.600 0.058 0.000 4.784 44 c HA -0.161 4.409 4.570 -0.000 0.000 0.261 44 c C 0.450 174.393 174.090 -0.245 0.000 1.492 44 c CA 0.251 56.527 56.329 -0.088 0.000 1.622 44 c CB -3.066 39.360 42.510 -0.140 0.000 1.855 44 c HN 0.914 nan 8.230 nan 0.000 0.662 45 Y N -0.380 119.907 120.300 -0.023 0.000 2.419 45 Y HA 0.646 5.196 4.550 -0.000 0.000 0.328 45 Y C 0.619 176.513 175.900 -0.011 0.000 1.162 45 Y CA 0.656 58.727 58.100 -0.048 0.000 1.174 45 Y CB 1.343 39.765 38.460 -0.064 0.000 1.228 45 Y HN 0.268 nan 8.280 nan 0.000 0.473 46 T N -0.070 114.566 114.554 0.138 0.000 2.711 46 T HA 0.646 4.995 4.350 -0.000 0.000 0.302 46 T C -0.846 173.900 174.700 0.076 0.000 1.373 46 T CA 0.081 62.231 62.100 0.084 0.000 1.000 46 T CB 1.183 70.074 68.868 0.038 0.000 1.483 46 T HN 1.360 nan 8.240 nan 0.000 0.499 47 G N 1.821 110.653 108.800 0.053 0.000 2.663 47 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 47 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 47 G C -2.345 172.579 174.900 0.041 0.000 1.246 47 G CA -0.222 44.903 45.100 0.043 0.000 0.795 47 G HN 0.654 nan 8.290 nan 0.000 0.627 48 P HA 0.010 nan 4.420 nan 0.000 0.219 48 P C 1.070 178.381 177.300 0.019 0.000 1.146 48 P CA 1.982 65.095 63.100 0.021 0.000 0.808 48 P CB 0.096 31.805 31.700 0.015 0.000 0.779 49 D N -2.566 117.849 120.400 0.025 0.000 2.462 49 D HA 0.025 4.664 4.640 -0.000 0.000 0.221 49 D C -0.097 176.227 176.300 0.041 0.000 1.173 49 D CA -0.729 53.283 54.000 0.020 0.000 0.831 49 D CB -1.246 39.562 40.800 0.014 0.000 1.001 49 D HN 0.017 nan 8.370 nan 0.000 0.499 50 c N 0.938 119.577 118.600 0.064 0.000 4.356 50 c HA -0.164 4.406 4.570 -0.000 0.000 0.296 50 c C 1.991 176.176 174.090 0.159 0.000 1.424 50 c CA 0.885 57.281 56.329 0.111 0.000 2.000 50 c CB -3.349 39.208 42.510 0.078 0.000 1.262 50 c HN 0.605 nan 8.230 nan 0.000 0.789 51 S N -1.748 114.036 115.700 0.140 0.000 2.524 51 S HA 0.095 4.565 4.470 -0.000 0.000 0.216 51 S C 0.304 175.004 174.600 0.166 0.000 0.987 51 S CA 0.285 58.581 58.200 0.161 0.000 0.909 51 S CB 0.352 63.611 63.200 0.099 0.000 0.781 51 S HN 0.693 nan 8.310 nan 0.000 0.521 52 E N 1.941 122.222 120.200 0.134 0.000 2.216 52 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 52 E C -0.948 175.622 176.600 -0.050 0.000 0.997 52 E CA -0.328 56.100 56.400 0.046 0.000 0.817 52 E CB 1.685 31.394 29.700 0.015 0.000 1.096 52 E HN 0.315 nan 8.360 nan 0.000 0.393 53 K N 3.239 123.508 120.400 -0.219 0.000 2.213 53 K HA 0.354 4.673 4.320 -0.000 0.000 0.270 53 K C -0.325 176.097 176.600 -0.296 0.000 1.002 53 K CA -0.574 55.395 56.287 -0.530 0.000 0.868 53 K CB 0.661 32.737 32.500 -0.708 0.000 1.093 53 K HN 0.443 nan 8.250 nan 0.000 0.454 54 I N 5.702 126.120 120.570 -0.254 0.000 2.436 54 I HA -0.046 4.123 4.170 -0.000 0.000 0.289 54 I C 0.680 176.734 176.117 -0.105 0.000 1.083 54 I CA -0.185 61.036 61.300 -0.131 0.000 1.372 54 I CB 0.807 38.756 38.000 -0.085 0.000 1.408 54 I HN 0.613 nan 8.210 nan 0.000 0.516 55 Q N 5.751 125.510 119.800 -0.069 0.000 2.337 55 Q HA 0.306 4.646 4.340 -0.000 0.000 0.270 55 Q C 0.949 176.962 176.000 0.022 0.000 1.002 55 Q CA 0.166 55.949 55.803 -0.034 0.000 0.888 55 Q CB 0.814 29.539 28.738 -0.022 0.000 1.222 55 Q HN 0.955 nan 8.270 nan 0.000 0.400 56 G N 1.459 110.317 108.800 0.097 0.000 2.212 56 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.266 56 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.266 56 G C 0.318 175.285 174.900 0.111 0.000 0.978 56 G CA -0.032 45.153 45.100 0.141 0.000 0.632 56 G HN 1.071 nan 8.290 nan 0.000 0.537 57 c N 2.482 121.132 118.600 0.083 0.000 2.596 57 c HA 0.559 5.129 4.570 -0.000 0.000 0.414 57 c C 1.462 175.619 174.090 0.112 0.000 1.396 57 c CA 0.437 56.797 56.329 0.052 0.000 1.698 57 c CB -0.592 41.919 42.510 0.003 0.000 2.572 57 c HN 0.631 nan 8.230 nan 0.000 0.604 58 S N 4.311 120.025 115.700 0.023 0.000 2.576 58 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 58 S C 0.415 175.089 174.600 0.123 0.000 1.339 58 S CA -0.037 58.152 58.200 -0.018 0.000 1.039 58 S CB 0.844 63.998 63.200 -0.076 0.000 0.902 58 S HN 1.197 nan 8.310 nan 0.000 0.516 59 A N 2.145 125.094 122.820 0.215 0.000 2.477 59 A HA 0.268 4.588 4.320 -0.000 0.000 0.246 59 A C 0.083 177.752 177.584 0.142 0.000 1.078 59 A CA -0.202 51.975 52.037 0.234 0.000 0.770 59 A CB 0.074 19.258 19.000 0.308 0.000 1.011 59 A HN 0.709 nan 8.150 nan 0.000 0.494 60 D N 2.145 122.631 120.400 0.143 0.000 2.461 60 D HA 0.353 4.992 4.640 -0.000 0.000 0.240 60 D C -0.023 176.369 176.300 0.154 0.000 1.094 60 D CA -0.232 53.847 54.000 0.131 0.000 0.868 60 D CB 1.103 41.975 40.800 0.121 0.000 1.062 60 D HN 0.440 nan 8.370 nan 0.000 0.530 61 V N 1.900 121.907 119.914 0.155 0.000 2.915 61 V HA 0.573 4.693 4.120 -0.000 0.000 0.364 61 V C 1.273 177.482 176.094 0.191 0.000 1.354 61 V CA 0.218 62.627 62.300 0.182 0.000 1.213 61 V CB 0.138 32.071 31.823 0.184 0.000 1.268 61 V HN 0.347 nan 8.190 nan 0.000 0.557 62 A N 0.462 123.389 122.820 0.179 0.000 1.854 62 A HA 0.120 4.440 4.320 -0.000 0.000 0.214 62 A C 1.589 179.302 177.584 0.215 0.000 1.192 62 A CA 1.504 53.655 52.037 0.189 0.000 0.611 62 A CB -0.422 18.681 19.000 0.172 0.000 0.832 62 A HN 0.657 nan 8.150 nan 0.000 0.442 63 S N -0.415 115.410 115.700 0.208 0.000 2.565 63 S HA 0.443 4.912 4.470 -0.000 0.000 0.274 63 S C 0.650 175.430 174.600 0.299 0.000 1.309 63 S CA -0.058 58.277 58.200 0.226 0.000 1.043 63 S CB 0.909 64.217 63.200 0.180 0.000 0.939 63 S HN 0.646 nan 8.310 nan 0.000 0.504 64 G N 3.009 112.021 108.800 0.354 0.000 3.343 64 G HA2 0.213 4.172 3.960 -0.000 0.000 0.264 64 G HA3 0.213 4.172 3.960 -0.000 0.000 0.264 64 G C -0.571 174.490 174.900 0.268 0.000 0.884 64 G CA -0.322 45.027 45.100 0.415 0.000 1.916 64 G HN 0.657 nan 8.290 nan 0.000 0.618 65 D N 1.419 121.961 120.400 0.237 0.000 2.441 65 D HA 0.329 4.969 4.640 -0.000 0.000 0.231 65 D C 1.103 177.542 176.300 0.231 0.000 1.073 65 D CA -0.711 53.408 54.000 0.199 0.000 0.850 65 D CB 1.040 41.945 40.800 0.175 0.000 1.062 65 D HN 0.128 nan 8.370 nan 0.000 0.524 66 G N 3.700 112.648 108.800 0.247 0.000 3.263 66 G HA2 0.030 3.989 3.960 -0.000 0.000 0.246 66 G HA3 0.030 3.989 3.960 -0.000 0.000 0.246 66 G C 1.260 176.317 174.900 0.261 0.000 0.982 66 G CA -0.124 45.189 45.100 0.356 0.000 1.897 66 G HN 0.618 nan 8.290 nan 0.000 0.624 67 L N 0.201 121.577 121.223 0.255 0.000 2.456 67 L HA -0.029 4.311 4.340 -0.000 0.000 0.224 67 L C 2.498 179.500 176.870 0.220 0.000 1.148 67 L CA 0.446 55.401 54.840 0.191 0.000 0.825 67 L CB -0.437 41.736 42.059 0.190 0.000 0.937 67 L HN 0.603 nan 8.230 nan 0.000 0.450 68 F N -0.278 119.747 119.950 0.125 0.000 2.373 68 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 68 F C 1.649 177.564 175.800 0.192 0.000 1.080 68 F CA 1.051 59.132 58.000 0.135 0.000 1.417 68 F CB -0.887 38.167 39.000 0.091 0.000 1.070 68 F HN -0.048 nan 8.300 nan 0.000 0.546 69 L N 0.359 121.301 121.223 -0.469 0.000 2.558 69 L HA 0.048 4.388 4.340 -0.000 0.000 0.225 69 L C 2.416 179.202 176.870 -0.141 0.000 1.128 69 L CA 0.567 55.111 54.840 -0.494 0.000 0.868 69 L CB -0.690 41.039 42.059 -0.550 0.000 1.006 69 L HN 0.290 nan 8.230 nan 0.000 0.454 70 E N 1.118 121.315 120.200 -0.004 0.000 2.110 70 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 70 E C 1.991 178.610 176.600 0.033 0.000 0.988 70 E CA 1.345 57.787 56.400 0.070 0.000 0.804 70 E CB 0.137 29.892 29.700 0.091 0.000 0.745 70 E HN 0.515 nan 8.360 nan 0.000 0.458 71 E N -0.546 119.669 120.200 0.024 0.000 2.153 71 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 71 E C 1.878 178.376 176.600 -0.170 0.000 0.988 71 E CA 1.126 57.540 56.400 0.023 0.000 0.811 71 E CB -0.240 29.580 29.700 0.200 0.000 0.746 71 E HN 0.419 nan 8.360 nan 0.000 0.466 72 Y N -0.465 119.425 120.300 -0.683 0.000 2.133 72 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 72 Y C 1.613 177.104 175.900 -0.681 0.000 1.134 72 Y CA 1.996 59.402 58.100 -1.156 0.000 1.133 72 Y CB -0.567 36.752 38.460 -1.901 0.000 0.987 72 Y HN 0.092 nan 8.280 nan 0.000 0.502 73 W N 0.955 122.145 121.300 -0.183 0.000 2.425 73 W HA -0.074 4.586 4.660 -0.000 0.000 0.277 73 W C 2.053 178.501 176.519 -0.119 0.000 1.231 73 W CA 1.025 58.297 57.345 -0.121 0.000 1.248 73 W CB -0.100 29.346 29.460 -0.022 0.000 1.117 73 W HN -0.070 nan 8.180 nan 0.000 0.568 74 K N 0.292 120.708 120.400 0.028 0.000 2.515 74 K HA -0.116 4.204 4.320 -0.000 0.000 0.196 74 K C 1.331 177.868 176.600 -0.106 0.000 1.038 74 K CA 0.815 57.094 56.287 -0.013 0.000 0.967 74 K CB -0.131 32.358 32.500 -0.019 0.000 0.780 74 K HN 0.338 nan 8.250 nan 0.000 0.483 75 Q N -0.771 118.896 119.800 -0.221 0.000 2.247 75 Q HA 0.080 4.420 4.340 -0.000 0.000 0.211 75 Q C 0.090 175.721 176.000 -0.616 0.000 0.861 75 Q CA 0.188 55.772 55.803 -0.366 0.000 0.949 75 Q CB 0.731 29.214 28.738 -0.426 0.000 1.115 75 Q HN 0.377 nan 8.270 nan 0.000 0.507 76 H N -0.620 118.266 119.070 -0.307 0.000 2.562 76 H HA 0.242 4.798 4.556 -0.000 0.000 0.249 76 H C 0.559 175.883 175.328 -0.006 0.000 1.195 76 H CA -0.152 55.784 56.048 -0.187 0.000 0.938 76 H CB 0.702 30.315 29.762 -0.248 0.000 1.891 76 H HN 0.105 nan 8.280 nan 0.000 0.595 77 K N 0.972 121.372 120.400 0.000 0.000 2.026 77 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 77 K C 1.927 178.533 176.600 0.011 0.000 1.048 77 K CA 1.288 57.591 56.287 0.026 0.000 0.929 77 K CB 0.332 32.821 32.500 -0.017 0.000 0.713 77 K HN 0.345 nan 8.250 nan 0.000 0.439 78 E N 0.747 120.932 120.200 -0.024 0.000 2.077 78 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 78 E C 1.911 178.507 176.600 -0.007 0.000 0.989 78 E CA 1.077 57.461 56.400 -0.027 0.000 0.800 78 E CB -0.020 29.652 29.700 -0.046 0.000 0.746 78 E HN 0.318 nan 8.360 nan 0.000 0.452 79 A N -0.099 122.734 122.820 0.023 0.000 2.014 79 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 79 A C 2.089 179.702 177.584 0.049 0.000 1.163 79 A CA 1.409 53.473 52.037 0.045 0.000 0.652 79 A CB 0.070 19.125 19.000 0.092 0.000 0.808 79 A HN 0.208 nan 8.150 nan 0.000 0.449 80 S N -1.176 114.569 115.700 0.074 0.000 2.603 80 S HA 0.524 4.993 4.470 -0.000 0.000 0.232 80 S C 0.772 175.337 174.600 -0.059 0.000 1.016 80 S CA 0.106 58.315 58.200 0.015 0.000 0.976 80 S CB 0.165 63.417 63.200 0.086 0.000 0.921 80 S HN 0.723 nan 8.310 nan 0.000 0.516 81 A N 1.404 124.204 122.820 -0.034 0.000 2.406 81 A HA 0.590 4.910 4.320 -0.000 0.000 0.243 81 A C -0.143 177.385 177.584 -0.093 0.000 1.082 81 A CA -0.041 51.958 52.037 -0.063 0.000 0.786 81 A CB 0.444 19.416 19.000 -0.045 0.000 1.029 81 A HN 0.344 nan 8.150 nan 0.000 0.495 82 V N 3.349 123.196 119.914 -0.113 0.000 2.808 82 V HA 0.481 4.601 4.120 -0.000 0.000 0.308 82 V C -1.401 174.615 176.094 -0.130 0.000 1.099 82 V CA -0.843 61.377 62.300 -0.133 0.000 0.920 82 V CB 1.787 33.507 31.823 -0.172 0.000 1.014 82 V HN 0.909 nan 8.190 nan 0.000 0.425 83 L N 7.999 129.144 121.223 -0.131 0.000 2.262 83 L HA 0.590 4.930 4.340 -0.000 0.000 0.288 83 L C -0.666 176.127 176.870 -0.129 0.000 1.035 83 L CA 0.039 54.806 54.840 -0.122 0.000 0.820 83 L CB 1.360 43.331 42.059 -0.146 0.000 1.204 83 L HN 0.539 nan 8.230 nan 0.000 0.424 84 V N 5.117 124.955 119.914 -0.128 0.000 2.348 84 V HA 0.275 4.395 4.120 -0.000 0.000 0.270 84 V C 0.877 176.915 176.094 -0.093 0.000 1.037 84 V CA -0.537 61.654 62.300 -0.181 0.000 0.872 84 V CB 1.019 32.724 31.823 -0.196 0.000 1.002 84 V HN 0.933 nan 8.190 nan 0.000 0.464 85 S N 6.796 122.400 115.700 -0.160 0.000 2.589 85 S HA 0.264 4.734 4.470 -0.000 0.000 0.265 85 S C -1.164 173.297 174.600 -0.232 0.000 1.342 85 S CA -0.773 57.277 58.200 -0.251 0.000 1.005 85 S CB 0.722 63.282 63.200 -1.068 0.000 0.909 85 S HN 0.636 nan 8.310 nan 0.000 0.555 86 P HA 0.115 nan 4.420 nan 0.000 0.245 86 P C 0.353 177.735 177.300 0.136 0.000 1.212 86 P CA 0.495 63.632 63.100 0.062 0.000 0.774 86 P CB -0.416 31.363 31.700 0.132 0.000 0.999 87 W N -1.546 119.740 121.300 -0.023 0.000 2.870 87 W HA 0.333 4.993 4.660 -0.000 0.000 0.358 87 W C 0.260 176.769 176.519 -0.016 0.000 1.043 87 W CA -0.673 56.647 57.345 -0.041 0.000 1.692 87 W CB -1.415 27.999 29.460 -0.078 0.000 1.100 87 W HN -0.156 nan 8.180 nan 0.000 0.557 88 H N 3.367 122.152 119.070 -0.476 0.000 3.125 88 H HA 0.084 4.640 4.556 -0.000 0.000 0.310 88 H C 1.034 176.261 175.328 -0.168 0.000 0.980 88 H CA 0.752 56.588 56.048 -0.353 0.000 1.422 88 H CB 0.542 30.118 29.762 -0.310 0.000 1.432 88 H HN 0.176 nan 8.280 nan 0.000 0.577 89 R N 4.484 124.570 120.500 -0.690 0.000 2.879 89 R HA -0.264 4.076 4.340 -0.000 0.000 0.241 89 R C 0.834 176.978 176.300 -0.261 0.000 0.845 89 R CA 0.822 56.629 56.100 -0.488 0.000 0.599 89 R CB -1.011 28.906 30.300 -0.639 0.000 1.213 89 R HN 0.838 nan 8.270 nan 0.000 0.510 90 M N -0.326 119.180 119.600 -0.157 0.000 2.175 90 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 90 M C 1.362 177.547 176.300 -0.192 0.000 1.063 90 M CA 1.076 56.297 55.300 -0.132 0.000 1.119 90 M CB 0.016 32.586 32.600 -0.051 0.000 1.377 90 M HN 0.353 nan 8.290 nan 0.000 0.415 91 S N -0.586 115.025 115.700 -0.149 0.000 2.566 91 S HA -0.056 4.413 4.470 -0.000 0.000 0.280 91 S C 0.734 175.185 174.600 -0.248 0.000 1.343 91 S CA -0.203 57.925 58.200 -0.120 0.000 1.036 91 S CB 0.382 63.599 63.200 0.028 0.000 0.866 91 S HN 0.295 nan 8.310 nan 0.000 0.526 92 Y N 2.268 122.359 120.300 -0.348 0.000 2.333 92 Y HA 0.036 4.586 4.550 -0.001 0.000 0.290 92 Y C 0.360 175.927 175.900 -0.556 0.000 1.144 92 Y CA 0.897 58.624 58.100 -0.621 0.000 1.228 92 Y CB 0.096 37.883 38.460 -1.122 0.000 0.985 92 Y HN 0.497 nan 8.280 nan 0.000 0.542 93 F N -2.397 117.694 119.950 0.236 0.000 2.579 93 F HA 0.405 4.932 4.527 -0.000 0.000 0.324 93 F C -0.338 175.465 175.800 0.006 0.000 1.058 93 F CA -1.970 56.157 58.000 0.210 0.000 0.944 93 F CB 0.502 39.612 39.000 0.183 0.000 1.245 93 F HN -0.393 nan 8.300 nan 0.000 0.477 94 F N 0.809 120.965 119.950 0.342 0.000 2.390 94 F HA 0.283 4.809 4.527 -0.000 0.000 0.307 94 F C 0.528 176.426 175.800 0.163 0.000 1.227 94 F CA -0.187 57.934 58.000 0.202 0.000 1.179 94 F CB 0.512 39.616 39.000 0.174 0.000 1.280 94 F HN 0.344 nan 8.300 nan 0.000 0.548 95 N N 1.784 120.671 118.700 0.311 0.000 2.519 95 N HA 0.314 5.054 4.740 -0.000 0.000 0.286 95 N C -2.783 172.799 175.510 0.121 0.000 1.079 95 N CA -1.513 51.639 53.050 0.169 0.000 0.878 95 N CB 0.873 39.437 38.487 0.129 0.000 1.375 95 N HN 0.297 nan 8.380 nan 0.000 0.514 96 P HA 0.168 nan 4.420 nan 0.000 0.274 96 P C 0.031 177.389 177.300 0.096 0.000 1.246 96 P CA -0.520 62.612 63.100 0.052 0.000 0.795 96 P CB 0.511 32.212 31.700 0.000 0.000 1.006 97 V N -0.894 119.048 119.914 0.048 0.000 2.694 97 V HA 0.270 4.390 4.120 -0.000 0.000 0.306 97 V C 0.538 176.655 176.094 0.040 0.000 1.054 97 V CA 0.508 62.840 62.300 0.054 0.000 1.161 97 V CB -0.030 31.730 31.823 -0.104 0.000 0.916 97 V HN 0.805 nan 8.190 nan 0.000 0.490 98 S N 1.805 117.549 115.700 0.073 0.000 2.686 98 S HA 0.296 4.766 4.470 -0.000 0.000 0.223 98 S C 0.211 174.804 174.600 -0.012 0.000 0.885 98 S CA -0.139 58.072 58.200 0.019 0.000 1.115 98 S CB -0.786 62.407 63.200 -0.011 0.000 1.459 98 S HN 1.138 nan 8.310 nan 0.000 0.444 99 N N 1.379 120.006 118.700 -0.123 0.000 2.725 99 N HA -0.209 4.530 4.740 -0.000 0.000 0.249 99 N C -0.459 175.005 175.510 -0.076 0.000 1.103 99 N CA 1.132 54.050 53.050 -0.221 0.000 0.707 99 N CB -1.890 36.548 38.487 -0.083 0.000 1.043 99 N HN 0.766 nan 8.380 nan 0.000 0.553 100 F N -2.952 117.206 119.950 0.346 0.000 3.034 100 F HA -0.252 4.275 4.527 -0.000 0.000 0.286 100 F C 0.580 176.654 175.800 0.458 0.000 0.804 100 F CA 0.431 58.720 58.000 0.481 0.000 1.161 100 F CB -2.101 37.091 39.000 0.321 0.000 1.317 100 F HN 0.207 nan 8.300 nan 0.000 0.453 101 I N -0.165 120.524 120.570 0.197 0.000 2.389 101 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 101 I C 0.591 176.391 176.117 -0.528 0.000 0.999 101 I CA -0.805 60.415 61.300 -0.134 0.000 1.129 101 I CB 1.756 39.517 38.000 -0.397 0.000 1.288 101 I HN 0.050 nan 8.210 nan 0.000 0.444 102 S N 5.293 120.768 115.700 -0.374 0.000 2.515 102 S HA 0.007 4.477 4.470 -0.000 0.000 0.285 102 S C 0.982 175.499 174.600 -0.139 0.000 1.265 102 S CA -0.062 57.839 58.200 -0.498 0.000 1.079 102 S CB 0.102 63.343 63.200 0.068 0.000 0.877 102 S HN 0.523 nan 8.310 nan 0.000 0.493 103 F N 5.162 124.949 119.950 -0.272 0.000 2.095 103 F HA -0.076 4.450 4.527 -0.000 0.000 0.298 103 F C 2.104 177.879 175.800 -0.041 0.000 1.104 103 F CA 1.901 59.829 58.000 -0.120 0.000 1.232 103 F CB -0.182 38.759 39.000 -0.098 0.000 0.987 103 F HN 0.665 nan 8.300 nan 0.000 0.475 104 E N 0.297 120.492 120.200 -0.009 0.000 2.110 104 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 104 E C 2.219 178.737 176.600 -0.137 0.000 0.988 104 E CA 1.181 57.527 56.400 -0.090 0.000 0.804 104 E CB -0.810 28.927 29.700 0.062 0.000 0.745 104 E HN 0.427 nan 8.360 nan 0.000 0.458 105 L N 1.627 122.823 121.223 -0.045 0.000 2.093 105 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 105 L C 2.321 179.185 176.870 -0.009 0.000 1.085 105 L CA 1.857 56.677 54.840 -0.034 0.000 0.755 105 L CB -0.482 41.589 42.059 0.021 0.000 0.904 105 L HN 0.085 nan 8.230 nan 0.000 0.435 106 E N -0.329 119.902 120.200 0.051 0.000 2.085 106 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 106 E C 2.269 178.748 176.600 -0.201 0.000 0.994 106 E CA 1.661 58.045 56.400 -0.027 0.000 0.801 106 E CB -0.190 29.425 29.700 -0.142 0.000 0.743 106 E HN 0.526 nan 8.360 nan 0.000 0.453 107 K N -0.391 119.794 120.400 -0.359 0.000 2.057 107 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 107 K C 2.084 178.563 176.600 -0.202 0.000 1.049 107 K CA 1.870 57.954 56.287 -0.338 0.000 0.931 107 K CB -0.127 32.090 32.500 -0.471 0.000 0.714 107 K HN 0.092 nan 8.250 nan 0.000 0.440 108 T N 1.405 115.848 114.554 -0.185 0.000 2.746 108 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 108 T C 1.808 176.393 174.700 -0.190 0.000 1.039 108 T CA 1.397 63.406 62.100 -0.153 0.000 1.142 108 T CB -0.118 68.666 68.868 -0.140 0.000 0.866 108 T HN 0.187 nan 8.240 nan 0.000 0.444 109 I N 0.664 121.075 120.570 -0.266 0.000 2.179 109 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 109 I C 2.553 178.532 176.117 -0.231 0.000 1.088 109 I CA 1.374 62.428 61.300 -0.409 0.000 1.357 109 I CB -0.256 37.350 38.000 -0.656 0.000 1.051 109 I HN 0.186 nan 8.210 nan 0.000 0.409 110 K N 0.348 120.680 120.400 -0.113 0.000 2.097 110 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 110 K C 2.050 178.639 176.600 -0.017 0.000 1.049 110 K CA 1.529 57.810 56.287 -0.010 0.000 0.933 110 K CB -0.196 32.278 32.500 -0.043 0.000 0.717 110 K HN 0.349 nan 8.250 nan 0.000 0.442 111 E N 1.044 121.208 120.200 -0.060 0.000 2.110 111 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 111 E C 2.030 178.617 176.600 -0.021 0.000 0.988 111 E CA 0.643 57.023 56.400 -0.034 0.000 0.804 111 E CB 0.037 29.712 29.700 -0.041 0.000 0.745 111 E HN 0.125 nan 8.360 nan 0.000 0.458 112 L N 0.910 122.091 121.223 -0.069 0.000 2.046 112 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 112 L C 2.155 179.001 176.870 -0.041 0.000 1.077 112 L CA 1.888 56.693 54.840 -0.059 0.000 0.747 112 L CB -0.543 41.428 42.059 -0.146 0.000 0.896 112 L HN 0.231 nan 8.230 nan 0.000 0.432 113 H N -0.910 118.160 119.070 0.001 0.000 2.423 113 H HA -0.102 4.453 4.556 -0.000 0.000 0.297 113 H C 2.093 177.396 175.328 -0.041 0.000 1.075 113 H CA 1.509 57.516 56.048 -0.069 0.000 1.342 113 H CB 0.117 29.812 29.762 -0.111 0.000 1.395 113 H HN 0.457 nan 8.280 nan 0.000 0.530 114 E N 1.004 121.261 120.200 0.096 0.000 2.107 114 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 114 E C 2.310 178.944 176.600 0.058 0.000 0.982 114 E CA 1.186 57.621 56.400 0.060 0.000 0.809 114 E CB -0.103 29.619 29.700 0.037 0.000 0.756 114 E HN 0.284 nan 8.360 nan 0.000 0.459 115 V N -1.877 118.076 119.914 0.064 0.000 2.591 115 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 115 V C 2.144 178.321 176.094 0.138 0.000 1.053 115 V CA 1.312 63.662 62.300 0.082 0.000 1.068 115 V CB -0.389 31.483 31.823 0.081 0.000 0.689 115 V HN 0.121 nan 8.190 nan 0.000 0.462 116 V N 1.388 121.390 119.914 0.146 0.000 2.591 116 V HA 0.312 4.431 4.120 -0.000 0.000 0.249 116 V C 2.169 178.315 176.094 0.087 0.000 1.053 116 V CA 1.616 64.015 62.300 0.166 0.000 1.068 116 V CB -0.787 31.079 31.823 0.072 0.000 0.689 116 V HN 0.965 nan 8.190 nan 0.000 0.462 117 G N 1.804 110.626 108.800 0.038 0.000 2.137 117 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.237 117 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.237 117 G C 0.506 175.380 174.900 -0.044 0.000 1.002 117 G CA 0.548 45.658 45.100 0.017 0.000 0.702 117 G HN 0.670 nan 8.290 nan 0.000 0.515 118 N N 0.126 118.745 118.700 -0.135 0.000 2.353 118 N HA 0.535 5.274 4.740 -0.000 0.000 0.185 118 N C 0.562 176.079 175.510 0.013 0.000 1.098 118 N CA 1.043 53.966 53.050 -0.211 0.000 0.872 118 N CB 0.373 38.461 38.487 -0.666 0.000 0.970 118 N HN 1.553 nan 8.380 nan 0.000 0.467 119 A N -0.534 122.258 122.820 -0.046 0.000 2.589 119 A HA 0.757 5.077 4.320 -0.000 0.000 0.296 119 A C -1.388 176.157 177.584 -0.065 0.000 1.062 119 A CA -0.562 51.428 52.037 -0.079 0.000 0.686 119 A CB 0.980 19.739 19.000 -0.402 0.000 1.282 119 A HN 0.304 nan 8.150 nan 0.000 0.404 120 A N 0.876 123.678 122.820 -0.031 0.000 2.376 120 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 120 A C 0.839 178.399 177.584 -0.041 0.000 1.271 120 A CA 0.394 52.418 52.037 -0.022 0.000 0.926 120 A CB -0.292 18.699 19.000 -0.014 0.000 1.141 120 A HN 2.149 nan 8.150 nan 0.000 0.539 121 A N 2.725 125.528 122.820 -0.028 0.000 2.419 121 A HA 0.266 4.585 4.320 -0.000 0.000 0.233 121 A C 1.001 178.571 177.584 -0.025 0.000 1.217 121 A CA 0.018 52.046 52.037 -0.014 0.000 0.944 121 A CB -0.049 18.978 19.000 0.045 0.000 1.025 121 A HN 0.680 nan 8.150 nan 0.000 0.524 122 K N 1.433 121.815 120.400 -0.030 0.000 2.401 122 K HA 0.109 4.429 4.320 -0.000 0.000 0.278 122 K C -0.733 175.817 176.600 -0.084 0.000 1.018 122 K CA 0.360 56.617 56.287 -0.050 0.000 0.981 122 K CB 0.123 32.602 32.500 -0.035 0.000 0.933 122 K HN 0.251 nan 8.250 nan 0.000 0.477 123 D N 1.754 122.080 120.400 -0.124 0.000 2.772 123 D HA -0.182 4.457 4.640 -0.000 0.000 0.233 123 D C -0.773 175.381 176.300 -0.244 0.000 1.143 123 D CA 0.944 54.832 54.000 -0.187 0.000 0.700 123 D CB -0.449 40.271 40.800 -0.133 0.000 1.076 123 D HN 0.497 nan 8.370 nan 0.000 0.430 124 R N -0.227 120.135 120.500 -0.230 0.000 2.670 124 R HA 0.442 4.782 4.340 -0.000 0.000 0.289 124 R C -0.043 176.072 176.300 -0.309 0.000 0.965 124 R CA -0.729 55.247 56.100 -0.207 0.000 0.899 124 R CB 0.724 30.994 30.300 -0.049 0.000 1.173 124 R HN -0.040 nan 8.270 nan 0.000 0.456 125 Y N 1.408 121.597 120.300 -0.186 0.000 2.336 125 Y HA 0.331 4.880 4.550 -0.000 0.000 0.331 125 Y C 0.908 176.727 175.900 -0.136 0.000 1.211 125 Y CA 0.071 57.935 58.100 -0.394 0.000 1.346 125 Y CB 0.698 38.687 38.460 -0.784 0.000 1.271 125 Y HN 0.419 nan 8.280 nan 0.000 0.538 126 I N 2.590 123.202 120.570 0.069 0.000 2.545 126 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 126 I C -1.633 174.628 176.117 0.240 0.000 1.040 126 I CA -0.786 60.633 61.300 0.197 0.000 1.068 126 I CB 1.271 39.358 38.000 0.144 0.000 1.251 126 I HN 0.313 nan 8.210 nan 0.000 0.424 127 V N 7.073 127.168 119.914 0.302 0.000 2.656 127 V HA 0.487 4.606 4.120 -0.000 0.000 0.307 127 V C -0.759 175.575 176.094 0.399 0.000 1.051 127 V CA -0.571 61.876 62.300 0.244 0.000 0.893 127 V CB 1.772 33.750 31.823 0.259 0.000 0.999 127 V HN 0.421 nan 8.190 nan 0.000 0.426 128 F N 2.038 122.136 119.950 0.246 0.000 2.397 128 F HA 0.866 5.393 4.527 -0.000 0.000 0.331 128 F C 0.865 176.737 175.800 0.121 0.000 1.090 128 F CA -1.198 56.894 58.000 0.152 0.000 1.065 128 F CB 1.741 40.924 39.000 0.306 0.000 1.184 128 F HN 0.597 nan 8.300 nan 0.000 0.499 129 G N 0.151 109.060 108.800 0.182 0.000 2.680 129 G HA2 0.504 4.464 3.960 -0.000 0.000 0.290 129 G HA3 0.504 4.464 3.960 -0.000 0.000 0.290 129 G C -1.634 173.334 174.900 0.114 0.000 1.355 129 G CA -0.756 44.445 45.100 0.168 0.000 0.903 129 G HN 0.363 nan 8.290 nan 0.000 0.474 130 V N 1.815 121.825 119.914 0.160 0.000 2.055 130 V HA 0.504 4.624 4.120 -0.000 0.000 0.248 130 V C 1.166 177.332 176.094 0.119 0.000 1.476 130 V CA 0.884 63.277 62.300 0.154 0.000 1.417 130 V CB -0.950 30.960 31.823 0.145 0.000 1.465 130 V HN 1.737 nan 8.190 nan 0.000 0.502 131 G N 2.511 111.362 108.800 0.085 0.000 2.712 131 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 131 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 131 G C 0.254 175.177 174.900 0.039 0.000 1.321 131 G CA -0.512 44.623 45.100 0.058 0.000 0.813 131 G HN 0.275 nan 8.290 nan 0.000 0.599 132 V N 1.188 121.107 119.914 0.008 0.000 2.594 132 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 132 V C 3.118 179.267 176.094 0.091 0.000 1.069 132 V CA 3.071 65.381 62.300 0.017 0.000 1.082 132 V CB -0.973 30.832 31.823 -0.029 0.000 0.680 132 V HN 1.005 nan 8.190 nan 0.000 0.469 133 T N -0.636 113.988 114.554 0.118 0.000 2.653 133 T HA -0.374 3.976 4.350 -0.000 0.000 0.268 133 T C 1.874 176.668 174.700 0.155 0.000 1.035 133 T CA 2.259 64.451 62.100 0.153 0.000 1.154 133 T CB -0.258 68.691 68.868 0.134 0.000 0.862 133 T HN 0.573 nan 8.240 nan 0.000 0.441 134 Q N 0.094 119.983 119.800 0.149 0.000 2.079 134 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 134 Q C 2.316 178.401 176.000 0.142 0.000 0.974 134 Q CA 1.056 56.971 55.803 0.187 0.000 0.840 134 Q CB -0.208 28.650 28.738 0.201 0.000 0.898 134 Q HN 0.517 nan 8.270 nan 0.000 0.430 135 L N 0.180 121.461 121.223 0.096 0.000 2.141 135 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 135 L C 2.292 179.143 176.870 -0.031 0.000 1.094 135 L CA 0.556 55.417 54.840 0.034 0.000 0.763 135 L CB -0.305 41.786 42.059 0.054 0.000 0.908 135 L HN 0.280 nan 8.230 nan 0.000 0.437 136 I N -0.801 119.787 120.570 0.030 0.000 2.142 136 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 136 I C 2.707 178.781 176.117 -0.073 0.000 1.078 136 I CA 1.490 62.798 61.300 0.015 0.000 1.343 136 I CB -0.531 37.562 38.000 0.156 0.000 1.046 136 I HN 0.348 nan 8.210 nan 0.000 0.405 137 H N 0.792 119.780 119.070 -0.136 0.000 2.353 137 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 137 H C 2.216 177.201 175.328 -0.572 0.000 1.090 137 H CA 1.590 57.474 56.048 -0.274 0.000 1.327 137 H CB -0.006 29.630 29.762 -0.211 0.000 1.383 137 H HN 0.373 nan 8.280 nan 0.000 0.508 138 G N 0.599 108.860 108.800 -0.898 0.000 2.432 138 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 138 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 138 G C 1.879 176.388 174.900 -0.652 0.000 1.135 138 G CA 0.454 44.722 45.100 -1.386 0.000 0.767 138 G HN 0.320 nan 8.290 nan 0.000 0.550 139 L N 0.041 121.020 121.223 -0.407 0.000 2.179 139 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 139 L C 2.906 179.592 176.870 -0.307 0.000 1.096 139 L CA 0.069 54.750 54.840 -0.265 0.000 0.779 139 L CB -0.223 41.739 42.059 -0.161 0.000 0.922 139 L HN 0.058 nan 8.230 nan 0.000 0.443 140 V N 0.340 120.011 119.914 -0.405 0.000 2.343 140 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 140 V C 2.315 178.125 176.094 -0.474 0.000 1.051 140 V CA 1.897 63.915 62.300 -0.471 0.000 1.036 140 V CB -0.282 31.175 31.823 -0.610 0.000 0.654 140 V HN 0.313 nan 8.190 nan 0.000 0.451 141 I N -0.088 120.153 120.570 -0.548 0.000 2.179 141 I HA -0.218 3.951 4.170 -0.000 0.000 0.242 141 I C 2.511 178.525 176.117 -0.173 0.000 1.088 141 I CA 1.686 62.806 61.300 -0.300 0.000 1.357 141 I CB -0.428 37.376 38.000 -0.327 0.000 1.051 141 I HN 0.254 nan 8.210 nan 0.000 0.409 142 S N 0.646 116.224 115.700 -0.204 0.000 2.419 142 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 142 S C 1.798 176.343 174.600 -0.091 0.000 1.016 142 S CA 1.077 59.207 58.200 -0.118 0.000 0.974 142 S CB -0.157 62.977 63.200 -0.110 0.000 0.786 142 S HN 0.367 nan 8.310 nan 0.000 0.492 143 L N 0.699 121.854 121.223 -0.114 0.000 2.607 143 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 143 L C 0.394 177.224 176.870 -0.066 0.000 1.123 143 L CA -0.021 54.768 54.840 -0.084 0.000 0.890 143 L CB 0.151 42.151 42.059 -0.098 0.000 1.103 143 L HN 0.100 nan 8.230 nan 0.000 0.468 144 S N -0.122 115.546 115.700 -0.054 0.000 2.722 144 S HA 0.462 4.932 4.470 -0.000 0.000 0.292 144 S C -2.274 172.328 174.600 0.005 0.000 1.135 144 S CA -1.035 57.163 58.200 -0.003 0.000 1.003 144 S CB 1.198 64.456 63.200 0.097 0.000 1.067 144 S HN -0.054 nan 8.310 nan 0.000 0.546 145 P HA 0.172 nan 4.420 nan 0.000 0.274 145 P C -0.941 176.363 177.300 0.005 0.000 1.237 145 P CA -0.476 62.623 63.100 -0.003 0.000 0.793 145 P CB 0.232 31.924 31.700 -0.013 0.000 0.977 146 N N 2.544 121.244 118.700 -0.001 0.000 2.521 146 N HA 0.075 4.815 4.740 -0.000 0.000 0.236 146 N C 0.871 176.378 175.510 -0.005 0.000 1.067 146 N CA -0.173 52.877 53.050 0.001 0.000 0.939 146 N CB -0.037 38.449 38.487 -0.001 0.000 1.201 146 N HN 0.150 nan 8.380 nan 0.000 0.511 147 M N 1.571 121.166 119.600 -0.008 0.000 2.700 147 M HA -0.060 4.419 4.480 -0.000 0.000 0.249 147 M C 1.475 177.767 176.300 -0.013 0.000 1.082 147 M CA 0.711 56.002 55.300 -0.015 0.000 1.077 147 M CB -1.542 31.043 32.600 -0.025 0.000 1.477 147 M HN 0.639 nan 8.290 nan 0.000 0.529 148 T N -2.775 111.774 114.554 -0.008 0.000 3.033 148 T HA 0.251 4.601 4.350 -0.000 0.000 0.248 148 T C 1.914 176.609 174.700 -0.007 0.000 1.040 148 T CA 0.697 62.792 62.100 -0.008 0.000 1.133 148 T CB -0.152 68.713 68.868 -0.005 0.000 0.895 148 T HN 0.247 nan 8.240 nan 0.000 0.465 149 A N 2.096 124.912 122.820 -0.007 0.000 1.968 149 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 149 A C 1.768 179.347 177.584 -0.009 0.000 1.169 149 A CA 1.309 53.341 52.037 -0.007 0.000 0.638 149 A CB -0.594 18.402 19.000 -0.007 0.000 0.812 149 A HN 0.734 nan 8.150 nan 0.000 0.446 150 T N -3.890 110.658 114.554 -0.010 0.000 3.209 150 T HA 0.494 4.844 4.350 -0.000 0.000 0.366 150 T C -2.425 172.266 174.700 -0.014 0.000 1.293 150 T CA -1.336 60.757 62.100 -0.012 0.000 1.417 150 T CB 1.409 70.269 68.868 -0.012 0.000 1.013 150 T HN -0.000 nan 8.240 nan 0.000 0.572 151 P HA 0.023 nan 4.420 nan 0.000 0.225 151 P C 0.697 177.986 177.300 -0.018 0.000 1.148 151 P CA 0.812 63.902 63.100 -0.016 0.000 0.779 151 P CB 0.149 31.841 31.700 -0.014 0.000 0.780 152 D N -1.321 119.069 120.400 -0.017 0.000 2.349 152 D HA 0.165 4.804 4.640 -0.000 0.000 0.214 152 D C 0.753 177.041 176.300 -0.021 0.000 1.063 152 D CA 0.004 53.993 54.000 -0.018 0.000 0.847 152 D CB -0.143 40.649 40.800 -0.014 0.000 0.933 152 D HN 0.042 nan 8.370 nan 0.000 0.513 153 A N 2.248 125.055 122.820 -0.022 0.000 2.483 153 A HA 0.325 4.645 4.320 -0.000 0.000 0.238 153 A C -2.033 175.531 177.584 -0.034 0.000 1.070 153 A CA -0.706 51.316 52.037 -0.026 0.000 0.770 153 A CB -0.125 18.861 19.000 -0.024 0.000 1.008 153 A HN -0.046 nan 8.150 nan 0.000 0.497 154 P HA 0.194 nan 4.420 nan 0.000 0.275 154 P C -0.402 176.858 177.300 -0.068 0.000 1.227 154 P CA -0.305 62.762 63.100 -0.054 0.000 0.781 154 P CB 0.557 32.223 31.700 -0.057 0.000 0.906 155 E N 1.430 121.583 120.200 -0.079 0.000 2.373 155 E HA 0.214 4.564 4.350 -0.000 0.000 0.267 155 E C -0.607 175.922 176.600 -0.119 0.000 1.032 155 E CA -0.603 55.750 56.400 -0.079 0.000 0.889 155 E CB 0.298 29.949 29.700 -0.081 0.000 0.984 155 E HN 0.211 nan 8.360 nan 0.000 0.425 156 S N 1.945 117.598 115.700 -0.078 0.000 2.576 156 S HA 0.125 4.595 4.470 -0.000 0.000 0.276 156 S C -0.288 174.185 174.600 -0.212 0.000 1.339 156 S CA -0.539 57.572 58.200 -0.149 0.000 1.039 156 S CB 0.550 63.706 63.200 -0.074 0.000 0.902 156 S HN 0.366 nan 8.310 nan 0.000 0.516 157 K N 1.863 121.994 120.400 -0.449 0.000 2.316 157 K HA 0.437 4.756 4.320 -0.000 0.000 0.267 157 K C -1.219 175.138 176.600 -0.405 0.000 1.025 157 K CA -0.405 55.563 56.287 -0.532 0.000 0.896 157 K CB 1.337 33.203 32.500 -1.056 0.000 1.124 157 K HN 0.278 nan 8.250 nan 0.000 0.451 158 V N 4.536 124.285 119.914 -0.276 0.000 2.432 158 V HA 0.369 4.488 4.120 -0.000 0.000 0.275 158 V C 0.081 175.831 176.094 -0.573 0.000 1.043 158 V CA -0.660 61.487 62.300 -0.256 0.000 0.925 158 V CB 0.850 32.661 31.823 -0.020 0.000 0.985 158 V HN 0.568 nan 8.190 nan 0.000 0.466 159 V N 1.805 121.426 119.914 -0.488 0.000 3.160 159 V HA 1.096 5.216 4.120 -0.000 0.000 0.310 159 V C -0.425 175.421 176.094 -0.414 0.000 1.181 159 V CA -0.850 61.083 62.300 -0.612 0.000 1.047 159 V CB 1.963 33.621 31.823 -0.274 0.000 1.068 159 V HN 1.231 nan 8.190 nan 0.000 0.441 160 A N 0.394 122.986 122.820 -0.379 0.000 2.547 160 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 160 A C -0.976 176.622 177.584 0.024 0.000 1.056 160 A CA -0.569 51.327 52.037 -0.236 0.000 0.688 160 A CB 1.301 20.066 19.000 -0.391 0.000 1.282 160 A HN 1.373 nan 8.150 nan 0.000 0.400 161 H N 2.184 121.308 119.070 0.090 0.000 2.899 161 H HA 0.462 5.018 4.556 -0.000 0.000 0.303 161 H C 0.357 175.908 175.328 0.371 0.000 1.042 161 H CA 0.831 56.982 56.048 0.172 0.000 1.479 161 H CB 0.902 30.712 29.762 0.080 0.000 1.493 161 H HN 0.849 nan 8.280 nan 0.000 0.534 162 A N 7.911 130.703 122.820 -0.047 0.000 2.354 162 A HA 0.336 4.655 4.320 -0.000 0.000 0.269 162 A C -2.173 175.353 177.584 -0.097 0.000 1.109 162 A CA -1.372 50.715 52.037 0.083 0.000 0.800 162 A CB 0.167 19.191 19.000 0.039 0.000 1.045 162 A HN 0.640 nan 8.150 nan 0.000 0.489 163 P HA 0.564 nan 4.420 nan 0.000 0.281 163 P C -1.068 176.242 177.300 0.016 0.000 1.249 163 P CA 0.050 63.068 63.100 -0.136 0.000 0.810 163 P CB 0.813 32.328 31.700 -0.310 0.000 1.008 164 F N -0.466 119.581 119.950 0.160 0.000 2.692 164 F HA 0.490 5.017 4.527 -0.000 0.000 0.320 164 F C -0.879 175.021 175.800 0.168 0.000 1.123 164 F CA -1.992 56.137 58.000 0.215 0.000 0.961 164 F CB 0.147 39.365 39.000 0.362 0.000 1.383 164 F HN 0.135 nan 8.300 nan 0.000 0.483 165 Y N 3.981 124.349 120.300 0.114 0.000 2.745 165 Y HA 0.268 4.818 4.550 -0.000 0.000 0.335 165 Y C -1.893 173.821 175.900 -0.309 0.000 1.212 165 Y CA -2.533 55.369 58.100 -0.330 0.000 1.535 165 Y CB 0.472 38.439 38.460 -0.822 0.000 1.220 165 Y HN 0.384 nan 8.280 nan 0.000 0.531 166 P HA -0.218 nan 4.420 nan 0.000 0.218 166 P C 1.783 178.742 177.300 -0.568 0.000 1.148 166 P CA 1.621 64.388 63.100 -0.554 0.000 0.822 166 P CB 0.243 31.520 31.700 -0.705 0.000 0.784 167 V N -1.262 118.041 119.914 -1.019 0.000 2.380 167 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 167 V C 2.069 177.888 176.094 -0.459 0.000 1.063 167 V CA 1.752 63.548 62.300 -0.840 0.000 1.055 167 V CB -1.386 29.699 31.823 -1.230 0.000 0.657 167 V HN -0.002 nan 8.190 nan 0.000 0.455 168 F N 0.464 120.191 119.950 -0.372 0.000 2.091 168 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 168 F C 2.556 177.997 175.800 -0.598 0.000 1.103 168 F CA 2.012 59.858 58.000 -0.256 0.000 1.228 168 F CB -0.971 37.963 39.000 -0.110 0.000 0.984 168 F HN 0.095 nan 8.300 nan 0.000 0.477 169 R N 0.706 120.785 120.500 -0.700 0.000 2.062 169 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 169 R C 2.057 177.933 176.300 -0.707 0.000 1.128 169 R CA 1.588 56.827 56.100 -1.436 0.000 0.960 169 R CB -0.272 29.388 30.300 -1.068 0.000 0.855 169 R HN 0.312 nan 8.270 nan 0.000 0.432 170 E N 0.377 120.313 120.200 -0.439 0.000 2.077 170 E HA -0.275 4.074 4.350 -0.000 0.000 0.193 170 E C 2.075 178.554 176.600 -0.203 0.000 0.989 170 E CA 1.345 57.567 56.400 -0.296 0.000 0.800 170 E CB -0.114 29.409 29.700 -0.295 0.000 0.746 170 E HN 0.487 nan 8.360 nan 0.000 0.452 171 Q N 0.416 120.117 119.800 -0.166 0.000 2.083 171 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 171 Q C 1.976 178.060 176.000 0.139 0.000 0.969 171 Q CA 1.590 57.380 55.803 -0.020 0.000 0.838 171 Q CB 0.126 28.900 28.738 0.060 0.000 0.900 171 Q HN 0.168 nan 8.270 nan 0.000 0.436 172 T N 0.955 115.572 114.554 0.105 0.000 2.821 172 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 172 T C 1.595 176.471 174.700 0.293 0.000 1.046 172 T CA 1.279 63.547 62.100 0.280 0.000 1.139 172 T CB -0.028 69.025 68.868 0.308 0.000 0.871 172 T HN 0.275 nan 8.240 nan 0.000 0.454 173 K N 0.046 120.504 120.400 0.098 0.000 2.097 173 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 173 K C 2.117 178.756 176.600 0.065 0.000 1.050 173 K CA 1.144 57.484 56.287 0.089 0.000 0.938 173 K CB -0.285 32.202 32.500 -0.021 0.000 0.718 173 K HN 0.378 nan 8.250 nan 0.000 0.442 174 Y N 0.729 120.952 120.300 -0.128 0.000 2.145 174 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 174 Y C 0.498 176.245 175.900 -0.256 0.000 1.145 174 Y CA 1.226 59.165 58.100 -0.269 0.000 1.148 174 Y CB -0.028 38.139 38.460 -0.490 0.000 0.981 174 Y HN -0.154 nan 8.280 nan 0.000 0.507 175 F N 2.220 122.178 119.950 0.013 0.000 2.626 175 F HA 0.146 4.673 4.527 -0.000 0.000 0.353 175 F C 0.085 175.934 175.800 0.082 0.000 1.230 175 F CA -0.870 57.116 58.000 -0.024 0.000 1.298 175 F CB -0.649 38.326 39.000 -0.042 0.000 1.670 175 F HN -0.053 nan 8.300 nan 0.000 0.633 176 D N 3.412 123.848 120.400 0.060 0.000 2.344 176 D HA 0.187 4.826 4.640 -0.000 0.000 0.253 176 D C -0.192 176.066 176.300 -0.071 0.000 1.255 176 D CA 0.298 54.294 54.000 -0.005 0.000 0.894 176 D CB 0.355 41.125 40.800 -0.049 0.000 1.067 176 D HN 0.384 nan 8.370 nan 0.000 0.492 177 K N 1.917 122.163 120.400 -0.256 0.000 2.466 177 K HA 0.338 4.657 4.320 -0.000 0.000 0.260 177 K C -0.370 176.000 176.600 -0.383 0.000 1.011 177 K CA -1.134 54.988 56.287 -0.276 0.000 0.871 177 K CB 1.684 34.068 32.500 -0.193 0.000 1.404 177 K HN 0.197 nan 8.250 nan 0.000 0.450 178 K N -0.024 120.246 120.400 -0.217 0.000 2.379 178 K HA 0.378 4.698 4.320 -0.000 0.000 0.284 178 K C 0.618 177.106 176.600 -0.186 0.000 1.044 178 K CA 0.233 56.420 56.287 -0.167 0.000 0.974 178 K CB 0.564 33.013 32.500 -0.086 0.000 0.962 178 K HN 0.782 nan 8.250 nan 0.000 0.474 179 G N 1.684 110.387 108.800 -0.161 0.000 2.352 179 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.204 179 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.204 179 G C -0.684 174.216 174.900 -0.000 0.000 1.004 179 G CA 0.082 45.141 45.100 -0.069 0.000 0.648 179 G HN 0.880 nan 8.290 nan 0.000 0.491 180 Y N -1.765 118.516 120.300 -0.031 0.000 2.638 180 Y HA 0.840 5.389 4.550 -0.000 0.000 0.335 180 Y C -1.027 174.865 175.900 -0.013 0.000 1.155 180 Y CA -1.264 56.808 58.100 -0.047 0.000 1.046 180 Y CB 1.378 39.816 38.460 -0.037 0.000 1.303 180 Y HN 0.851 nan 8.280 nan 0.000 0.460 181 V N 1.899 121.936 119.914 0.205 0.000 3.087 181 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 181 V C -1.618 174.606 176.094 0.217 0.000 1.187 181 V CA -0.928 61.476 62.300 0.173 0.000 0.999 181 V CB 2.220 34.060 31.823 0.029 0.000 1.049 181 V HN 1.042 nan 8.190 nan 0.000 0.431 182 W N 6.251 127.618 121.300 0.112 0.000 2.304 182 W HA 0.523 5.183 4.660 -0.000 0.000 0.313 182 W C 0.082 176.625 176.519 0.041 0.000 1.323 182 W CA 0.198 57.583 57.345 0.067 0.000 1.223 182 W CB 1.624 31.136 29.460 0.088 0.000 1.237 182 W HN 0.785 nan 8.180 nan 0.000 0.535 183 A N 5.399 127.716 122.820 -0.837 0.000 2.469 183 A HA 0.492 4.812 4.320 -0.000 0.000 0.245 183 A C 0.778 178.043 177.584 -0.532 0.000 1.221 183 A CA 0.654 52.372 52.037 -0.532 0.000 0.946 183 A CB -0.373 18.359 19.000 -0.447 0.000 1.049 183 A HN 1.327 nan 8.150 nan 0.000 0.529 184 G N 0.632 108.690 108.800 -1.237 0.000 2.484 184 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 184 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 184 G C -0.229 174.571 174.900 -0.167 0.000 1.250 184 G CA -0.136 44.735 45.100 -0.382 0.000 0.926 184 G HN 0.811 nan 8.290 nan 0.000 0.581 185 N N 1.903 120.674 118.700 0.119 0.000 2.431 185 N HA 0.478 5.218 4.740 -0.000 0.000 0.265 185 N C 1.529 177.087 175.510 0.080 0.000 1.184 185 N CA 1.190 54.312 53.050 0.121 0.000 0.943 185 N CB 1.040 39.583 38.487 0.093 0.000 1.080 185 N HN 1.328 nan 8.380 nan 0.000 0.477 186 A N 4.245 127.108 122.820 0.073 0.000 2.024 186 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 186 A C 2.061 179.701 177.584 0.094 0.000 1.164 186 A CA 1.821 53.934 52.037 0.125 0.000 0.643 186 A CB -0.824 18.220 19.000 0.073 0.000 0.806 186 A HN 0.783 nan 8.150 nan 0.000 0.451 187 A N 0.379 123.226 122.820 0.046 0.000 2.024 187 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 187 A C 1.668 179.200 177.584 -0.087 0.000 1.164 187 A CA 1.669 53.728 52.037 0.036 0.000 0.643 187 A CB -0.527 18.455 19.000 -0.030 0.000 0.806 187 A HN 0.559 nan 8.150 nan 0.000 0.451 188 N N -1.493 117.069 118.700 -0.231 0.000 2.515 188 N HA -0.013 4.727 4.740 -0.000 0.000 0.185 188 N C -0.152 174.963 175.510 -0.659 0.000 1.109 188 N CA 0.797 53.564 53.050 -0.471 0.000 0.903 188 N CB -0.167 37.925 38.487 -0.658 0.000 0.969 188 N HN 0.667 nan 8.380 nan 0.000 0.450 189 Y N -0.794 119.429 120.300 -0.128 0.000 2.682 189 Y HA 0.173 4.723 4.550 -0.000 0.000 0.251 189 Y C 1.695 177.445 175.900 -0.250 0.000 1.172 189 Y CA -0.554 57.400 58.100 -0.245 0.000 1.186 189 Y CB -0.142 38.037 38.460 -0.469 0.000 1.216 189 Y HN -0.152 nan 8.280 nan 0.000 0.540 190 V N -1.870 118.009 119.914 -0.058 0.000 2.720 190 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 190 V C 1.271 177.329 176.094 -0.060 0.000 1.082 190 V CA 2.275 64.543 62.300 -0.053 0.000 1.101 190 V CB -0.177 31.631 31.823 -0.025 0.000 0.693 190 V HN 0.600 nan 8.190 nan 0.000 0.479 191 N N 0.795 119.460 118.700 -0.057 0.000 2.214 191 N HA 0.137 4.876 4.740 -0.000 0.000 0.214 191 N C 0.527 176.014 175.510 -0.037 0.000 1.132 191 N CA 0.133 53.157 53.050 -0.043 0.000 0.856 191 N CB 1.028 39.496 38.487 -0.033 0.000 1.020 191 N HN 0.587 nan 8.380 nan 0.000 0.509 192 V N 0.325 120.204 119.914 -0.058 0.000 3.032 192 V HA 0.036 4.156 4.120 -0.000 0.000 0.307 192 V C 1.424 177.508 176.094 -0.016 0.000 1.097 192 V CA 0.176 62.458 62.300 -0.030 0.000 1.191 192 V CB 1.175 32.937 31.823 -0.101 0.000 0.964 192 V HN 0.233 nan 8.190 nan 0.000 0.494 193 S N 0.960 116.674 115.700 0.023 0.000 2.528 193 S HA 0.017 4.486 4.470 -0.000 0.000 0.219 193 S C 0.735 175.356 174.600 0.035 0.000 0.985 193 S CA 0.277 58.491 58.200 0.023 0.000 0.914 193 S CB -0.644 62.572 63.200 0.027 0.000 0.776 193 S HN 1.113 nan 8.310 nan 0.000 0.526 194 N N 0.635 119.376 118.700 0.069 0.000 2.723 194 N HA 0.281 5.020 4.740 -0.000 0.000 0.290 194 N C -2.447 173.159 175.510 0.160 0.000 1.882 194 N CA -1.822 51.285 53.050 0.095 0.000 0.851 194 N CB 0.803 39.349 38.487 0.098 0.000 1.234 194 N HN 0.131 nan 8.380 nan 0.000 0.491 195 P HA -0.179 nan 4.420 nan 0.000 0.219 195 P C 1.047 178.434 177.300 0.144 0.000 1.146 195 P CA 1.316 64.448 63.100 0.055 0.000 0.808 195 P CB 0.345 32.025 31.700 -0.032 0.000 0.779 196 E N 0.794 121.047 120.200 0.089 0.000 2.401 196 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 196 E C 1.469 178.096 176.600 0.045 0.000 1.023 196 E CA 0.932 57.365 56.400 0.054 0.000 0.859 196 E CB -0.843 28.872 29.700 0.024 0.000 0.780 196 E HN 0.399 nan 8.360 nan 0.000 0.523 197 Q N -0.462 119.382 119.800 0.073 0.000 2.403 197 Q HA 0.093 4.433 4.340 -0.000 0.000 0.203 197 Q C -0.477 175.373 176.000 -0.251 0.000 0.932 197 Q CA 0.050 55.797 55.803 -0.094 0.000 0.945 197 Q CB 0.217 28.857 28.738 -0.163 0.000 1.045 197 Q HN 0.258 nan 8.270 nan 0.000 0.511 198 Y N -0.108 120.114 120.300 -0.131 0.000 2.361 198 Y HA 0.370 4.920 4.550 -0.000 0.000 0.332 198 Y C -0.041 175.766 175.900 -0.155 0.000 1.101 198 Y CA -0.819 57.173 58.100 -0.180 0.000 1.137 198 Y CB 1.061 39.397 38.460 -0.207 0.000 1.207 198 Y HN -0.088 nan 8.280 nan 0.000 0.463 199 I N 2.970 123.493 120.570 -0.077 0.000 2.359 199 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 199 I C -0.416 175.615 176.117 -0.143 0.000 1.018 199 I CA -0.439 60.794 61.300 -0.113 0.000 1.173 199 I CB 1.076 38.983 38.000 -0.155 0.000 1.326 199 I HN 0.581 nan 8.210 nan 0.000 0.462 200 E N 7.376 127.493 120.200 -0.138 0.000 2.134 200 E HA 0.343 4.692 4.350 -0.000 0.000 0.278 200 E C -0.790 175.643 176.600 -0.279 0.000 0.959 200 E CA -0.900 55.388 56.400 -0.187 0.000 0.783 200 E CB 0.943 30.558 29.700 -0.142 0.000 1.095 200 E HN 0.388 nan 8.360 nan 0.000 0.399 201 M N 4.165 123.542 119.600 -0.371 0.000 2.143 201 M HA 0.205 4.685 4.480 -0.000 0.000 0.348 201 M C -0.766 175.298 176.300 -0.394 0.000 1.375 201 M CA -0.552 54.431 55.300 -0.529 0.000 1.124 201 M CB 0.739 32.697 32.600 -1.071 0.000 1.669 201 M HN 0.232 nan 8.290 nan 0.000 0.469 202 V N 3.972 123.625 119.914 -0.435 0.000 2.370 202 V HA 0.410 4.530 4.120 -0.000 0.000 0.283 202 V C 0.240 176.168 176.094 -0.275 0.000 1.023 202 V CA -0.553 61.478 62.300 -0.448 0.000 0.857 202 V CB 1.536 32.772 31.823 -0.978 0.000 0.985 202 V HN 0.824 nan 8.190 nan 0.000 0.443 203 T N 3.558 118.071 114.554 -0.069 0.000 2.758 203 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 203 T C -0.161 174.525 174.700 -0.025 0.000 0.981 203 T CA -0.378 61.746 62.100 0.040 0.000 0.965 203 T CB 1.277 70.274 68.868 0.215 0.000 0.927 203 T HN 0.637 nan 8.240 nan 0.000 0.448 204 S N 4.125 119.799 115.700 -0.044 0.000 2.720 204 S HA 0.506 4.975 4.470 -0.000 0.000 0.278 204 S C -2.925 171.635 174.600 -0.066 0.000 1.172 204 S CA -1.408 56.739 58.200 -0.088 0.000 1.019 204 S CB 0.951 64.049 63.200 -0.169 0.000 1.049 204 S HN 0.255 nan 8.310 nan 0.000 0.483 205 P HA 0.094 nan 4.420 nan 0.000 0.265 205 P C -0.437 176.845 177.300 -0.031 0.000 1.187 205 P CA -0.025 63.078 63.100 0.006 0.000 0.766 205 P CB 0.274 31.989 31.700 0.026 0.000 0.820 206 N N 2.464 121.118 118.700 -0.075 0.000 2.482 206 N HA 0.031 4.771 4.740 -0.000 0.000 0.260 206 N C -0.197 175.192 175.510 -0.201 0.000 1.236 206 N CA 0.028 53.032 53.050 -0.076 0.000 0.938 206 N CB 0.051 38.498 38.487 -0.066 0.000 1.128 206 N HN 0.231 nan 8.380 nan 0.000 0.448 207 N N 2.642 121.255 118.700 -0.144 0.000 2.457 207 N HA 0.357 5.096 4.740 -0.000 0.000 0.250 207 N C -2.243 173.103 175.510 -0.273 0.000 0.982 207 N CA -2.064 50.838 53.050 -0.247 0.000 0.941 207 N CB 1.530 39.955 38.487 -0.102 0.000 1.120 207 N HN 0.434 nan 8.380 nan 0.000 0.505 208 P HA 0.070 nan 4.420 nan 0.000 0.242 208 P C 0.571 177.559 177.300 -0.521 0.000 1.176 208 P CA 0.411 63.023 63.100 -0.814 0.000 0.859 208 P CB 0.605 31.337 31.700 -1.613 0.000 1.010 209 E N 0.969 120.853 120.200 -0.526 0.000 2.385 209 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 209 E C 1.278 177.790 176.600 -0.147 0.000 1.013 209 E CA 1.298 57.551 56.400 -0.245 0.000 0.866 209 E CB -1.022 28.572 29.700 -0.177 0.000 0.832 209 E HN 0.227 nan 8.360 nan 0.000 0.500 210 G N 1.213 109.899 108.800 -0.189 0.000 2.159 210 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.227 210 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.227 210 G C 0.087 174.940 174.900 -0.078 0.000 0.986 210 G CA 0.243 45.248 45.100 -0.158 0.000 0.651 210 G HN 0.238 nan 8.290 nan 0.000 0.523 211 L N 0.790 121.978 121.223 -0.058 0.000 2.436 211 L HA 0.504 4.844 4.340 -0.000 0.000 0.265 211 L C 1.352 178.210 176.870 -0.021 0.000 1.168 211 L CA -0.813 54.017 54.840 -0.016 0.000 0.815 211 L CB 0.700 42.756 42.059 -0.005 0.000 1.109 211 L HN 0.058 nan 8.230 nan 0.000 0.462 212 L N 3.010 124.236 121.223 0.006 0.000 2.426 212 L HA 0.363 4.703 4.340 -0.000 0.000 0.271 212 L C 0.131 176.977 176.870 -0.039 0.000 1.169 212 L CA -0.025 54.803 54.840 -0.019 0.000 0.836 212 L CB 0.345 42.428 42.059 0.039 0.000 1.112 212 L HN 0.631 nan 8.230 nan 0.000 0.465 213 R N 1.478 121.905 120.500 -0.122 0.000 2.808 213 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 213 R C -1.160 174.978 176.300 -0.270 0.000 0.995 213 R CA -1.041 54.981 56.100 -0.131 0.000 0.917 213 R CB 2.403 32.626 30.300 -0.128 0.000 1.217 213 R HN 0.560 nan 8.270 nan 0.000 0.471 214 H N -0.389 118.688 119.070 0.013 0.000 2.855 214 H HA 0.443 4.999 4.556 -0.000 0.000 0.363 214 H C -0.403 174.894 175.328 -0.052 0.000 1.185 214 H CA -0.776 55.323 56.048 0.085 0.000 1.174 214 H CB 2.067 31.873 29.762 0.074 0.000 1.857 214 H HN 0.734 nan 8.280 nan 0.000 0.565 215 A N 0.811 123.686 122.820 0.092 0.000 2.520 215 A HA 0.152 4.472 4.320 -0.000 0.000 0.235 215 A C 1.320 178.899 177.584 -0.008 0.000 1.065 215 A CA 0.326 52.337 52.037 -0.043 0.000 0.764 215 A CB -0.105 18.890 19.000 -0.007 0.000 1.002 215 A HN 0.539 nan 8.150 nan 0.000 0.502 216 V N 0.407 120.301 119.914 -0.033 0.000 3.643 216 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 216 V C 0.527 176.606 176.094 -0.025 0.000 1.351 216 V CA 0.361 62.649 62.300 -0.019 0.000 1.073 216 V CB -0.687 31.135 31.823 -0.001 0.000 0.863 216 V HN 0.552 nan 8.190 nan 0.000 0.436 217 I N 2.844 123.389 120.570 -0.043 0.000 2.307 217 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 217 I C 0.327 176.413 176.117 -0.051 0.000 1.054 217 I CA -0.258 60.998 61.300 -0.073 0.000 1.218 217 I CB 1.033 38.954 38.000 -0.131 0.000 1.398 217 I HN 0.127 nan 8.210 nan 0.000 0.475 218 K N 5.606 125.980 120.400 -0.042 0.000 2.412 218 K HA 0.224 4.544 4.320 -0.000 0.000 0.281 218 K C 0.978 177.564 176.600 -0.024 0.000 1.027 218 K CA 0.876 57.146 56.287 -0.027 0.000 0.989 218 K CB 0.592 33.075 32.500 -0.027 0.000 0.935 218 K HN 0.893 nan 8.250 nan 0.000 0.475 219 G N 2.859 111.653 108.800 -0.011 0.000 2.175 219 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.244 219 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.244 219 G C 0.417 175.320 174.900 0.005 0.000 0.982 219 G CA 0.072 45.169 45.100 -0.004 0.000 0.641 219 G HN 0.927 nan 8.290 nan 0.000 0.527 220 C N -0.175 119.126 119.300 0.002 0.000 2.553 220 C HA 0.813 5.272 4.460 -0.000 0.000 0.345 220 C C 0.666 175.661 174.990 0.010 0.000 1.369 220 C CA -1.360 57.667 59.018 0.015 0.000 2.447 220 C CB 1.120 28.862 27.740 0.004 0.000 2.358 220 C HN 0.299 nan 8.230 nan 0.000 0.676 221 K N 2.626 123.026 120.400 0.001 0.000 2.250 221 K HA 0.294 4.613 4.320 -0.000 0.000 0.285 221 K C 0.328 176.909 176.600 -0.031 0.000 1.097 221 K CA 0.482 56.761 56.287 -0.013 0.000 0.913 221 K CB 0.755 33.236 32.500 -0.031 0.000 1.179 221 K HN 0.965 nan 8.250 nan 0.000 0.462 222 S N 2.581 118.279 115.700 -0.004 0.000 2.617 222 S HA 0.629 5.099 4.470 -0.000 0.000 0.283 222 S C 0.318 174.908 174.600 -0.016 0.000 1.189 222 S CA -0.876 57.300 58.200 -0.039 0.000 1.036 222 S CB 1.220 64.435 63.200 0.025 0.000 1.014 222 S HN 0.423 nan 8.310 nan 0.000 0.522 223 I N 2.176 122.672 120.570 -0.122 0.000 2.410 223 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 223 I C -1.383 174.648 176.117 -0.144 0.000 1.009 223 I CA -0.657 60.591 61.300 -0.086 0.000 1.111 223 I CB 1.199 39.107 38.000 -0.154 0.000 1.262 223 I HN 0.655 nan 8.210 nan 0.000 0.443 224 Y N 4.306 124.527 120.300 -0.132 0.000 2.425 224 Y HA 0.169 4.718 4.550 -0.000 0.000 0.347 224 Y C 0.388 176.164 175.900 -0.205 0.000 0.976 224 Y CA -0.404 57.599 58.100 -0.161 0.000 1.190 224 Y CB 0.533 38.895 38.460 -0.164 0.000 1.136 224 Y HN 0.418 nan 8.280 nan 0.000 0.517 225 D N 5.211 125.556 120.400 -0.092 0.000 2.411 225 D HA 0.150 4.790 4.640 -0.000 0.000 0.225 225 D C -0.038 176.163 176.300 -0.163 0.000 1.156 225 D CA -0.083 53.859 54.000 -0.096 0.000 0.874 225 D CB 0.612 41.472 40.800 0.099 0.000 1.034 225 D HN 0.570 nan 8.370 nan 0.000 0.502 226 M N 4.029 123.383 119.600 -0.411 0.000 2.756 226 M HA 0.020 4.500 4.480 -0.000 0.000 0.320 226 M C 1.688 177.733 176.300 -0.426 0.000 1.245 226 M CA -0.256 54.747 55.300 -0.495 0.000 0.972 226 M CB 0.756 32.867 32.600 -0.815 0.000 1.327 226 M HN 0.257 nan 8.290 nan 0.000 0.505 227 V N -2.139 117.601 119.914 -0.290 0.000 2.594 227 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 227 V C 1.276 177.294 176.094 -0.127 0.000 1.069 227 V CA 1.638 63.801 62.300 -0.228 0.000 1.082 227 V CB -1.256 30.330 31.823 -0.394 0.000 0.680 227 V HN 0.508 nan 8.190 nan 0.000 0.469 228 Y N -1.676 118.647 120.300 0.039 0.000 2.468 228 Y HA 0.358 4.908 4.550 -0.000 0.000 0.268 228 Y C 1.153 177.217 175.900 0.274 0.000 1.177 228 Y CA -0.651 57.480 58.100 0.053 0.000 1.265 228 Y CB -0.184 38.126 38.460 -0.250 0.000 1.103 228 Y HN 0.291 nan 8.280 nan 0.000 0.522 229 Y N 0.740 121.053 120.300 0.021 0.000 2.735 229 Y HA 0.214 4.763 4.550 -0.000 0.000 0.354 229 Y C -1.189 174.395 175.900 -0.528 0.000 1.288 229 Y CA -1.376 56.618 58.100 -0.177 0.000 1.836 229 Y CB -0.948 37.376 38.460 -0.227 0.000 1.920 229 Y HN 0.059 nan 8.280 nan 0.000 0.438 230 W N 3.423 124.696 121.300 -0.045 0.000 3.031 230 W HA 0.361 5.020 4.660 -0.000 0.000 0.337 230 W C -1.754 174.653 176.519 -0.186 0.000 1.187 230 W CA -2.183 55.008 57.345 -0.258 0.000 1.166 230 W CB 0.881 30.152 29.460 -0.315 0.000 1.437 230 W HN 0.036 nan 8.180 nan 0.000 0.551 231 P HA -0.221 nan 4.420 nan 0.000 0.221 231 P C 1.068 178.547 177.300 0.298 0.000 1.145 231 P CA 1.757 64.861 63.100 0.007 0.000 0.795 231 P CB 0.172 31.639 31.700 -0.390 0.000 0.775 232 H N -2.129 116.958 119.070 0.028 0.000 2.390 232 H HA -0.133 4.422 4.556 -0.000 0.000 0.298 232 H C 1.131 176.334 175.328 -0.209 0.000 1.106 232 H CA 1.206 57.152 56.048 -0.171 0.000 1.297 232 H CB -1.256 28.064 29.762 -0.737 0.000 1.375 232 H HN 0.358 nan 8.280 nan 0.000 0.509 233 Y N -1.274 119.230 120.300 0.340 0.000 2.444 233 Y HA 0.341 4.891 4.550 -0.000 0.000 0.252 233 Y C 0.824 176.789 175.900 0.109 0.000 1.091 233 Y CA 0.319 58.526 58.100 0.179 0.000 1.276 233 Y CB 0.990 39.565 38.460 0.191 0.000 1.170 233 Y HN 0.051 nan 8.280 nan 0.000 0.517 234 T N 0.841 115.538 114.554 0.239 0.000 2.886 234 T HA 0.312 4.661 4.350 -0.000 0.000 0.330 234 T C -3.161 171.576 174.700 0.061 0.000 1.488 234 T CA -1.875 60.312 62.100 0.145 0.000 1.054 234 T CB 1.438 70.414 68.868 0.180 0.000 1.348 234 T HN -0.320 nan 8.240 nan 0.000 0.489 235 P HA 0.219 nan 4.420 nan 0.000 0.267 235 P C -0.510 176.742 177.300 -0.080 0.000 1.200 235 P CA -0.354 62.741 63.100 -0.008 0.000 0.772 235 P CB 0.291 32.008 31.700 0.028 0.000 0.855 236 I N 3.600 124.065 120.570 -0.175 0.000 2.282 236 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 236 I C 1.461 177.512 176.117 -0.110 0.000 1.090 236 I CA -0.121 60.999 61.300 -0.300 0.000 1.231 236 I CB 0.007 37.777 38.000 -0.384 0.000 1.434 236 I HN 0.335 nan 8.210 nan 0.000 0.487 237 K N 5.376 125.715 120.400 -0.102 0.000 2.393 237 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 237 K C -0.727 175.973 176.600 0.167 0.000 1.026 237 K CA 0.597 56.912 56.287 0.047 0.000 1.064 237 K CB 0.363 32.934 32.500 0.118 0.000 0.833 237 K HN 0.611 nan 8.250 nan 0.000 0.521 238 Y N -2.294 118.131 120.300 0.208 0.000 2.702 238 Y HA 0.276 4.825 4.550 -0.000 0.000 0.336 238 Y C -1.290 174.720 175.900 0.184 0.000 1.203 238 Y CA -1.889 56.305 58.100 0.155 0.000 1.072 238 Y CB 0.588 39.119 38.460 0.119 0.000 1.327 238 Y HN -0.350 nan 8.280 nan 0.000 0.456 239 K N 2.256 122.846 120.400 0.317 0.000 2.310 239 K HA 0.716 5.035 4.320 -0.000 0.000 0.290 239 K C -0.059 176.711 176.600 0.282 0.000 1.077 239 K CA -0.118 56.302 56.287 0.221 0.000 0.922 239 K CB 0.522 33.093 32.500 0.120 0.000 1.057 239 K HN 0.952 nan 8.250 nan 0.000 0.479 240 A N 4.088 127.087 122.820 0.298 0.000 2.540 240 A HA 0.021 4.341 4.320 -0.000 0.000 0.239 240 A C -0.323 177.280 177.584 0.032 0.000 1.061 240 A CA 0.287 52.425 52.037 0.168 0.000 0.758 240 A CB 0.168 19.211 19.000 0.072 0.000 0.991 240 A HN 0.845 nan 8.150 nan 0.000 0.502 241 D N 1.730 122.093 120.400 -0.061 0.000 2.323 241 D HA 0.369 5.008 4.640 -0.000 0.000 0.242 241 D C -0.764 175.434 176.300 -0.170 0.000 1.347 241 D CA -0.188 53.761 54.000 -0.086 0.000 0.988 241 D CB 0.476 41.246 40.800 -0.049 0.000 1.314 241 D HN 0.507 nan 8.370 nan 0.000 0.564 242 E N 1.816 121.902 120.200 -0.189 0.000 2.456 242 E HA 0.232 4.581 4.350 -0.000 0.000 0.276 242 E C 0.222 176.770 176.600 -0.087 0.000 0.981 242 E CA -0.537 55.726 56.400 -0.228 0.000 0.814 242 E CB 1.010 30.377 29.700 -0.554 0.000 1.382 242 E HN 0.127 nan 8.360 nan 0.000 0.459 243 D N 0.157 120.538 120.400 -0.031 0.000 2.178 243 D HA 0.037 4.677 4.640 -0.000 0.000 0.201 243 D C 0.357 176.683 176.300 0.044 0.000 0.980 243 D CA 1.383 55.395 54.000 0.019 0.000 0.842 243 D CB 0.382 41.202 40.800 0.034 0.000 0.948 243 D HN 0.265 nan 8.370 nan 0.000 0.472 244 I N 0.577 121.179 120.570 0.054 0.000 2.586 244 I HA 0.225 4.394 4.170 -0.000 0.000 0.288 244 I C -1.114 175.042 176.117 0.065 0.000 1.147 244 I CA -0.438 60.903 61.300 0.069 0.000 1.047 244 I CB 2.327 40.362 38.000 0.059 0.000 1.244 244 I HN -0.310 nan 8.210 nan 0.000 0.429 245 L N 6.716 127.969 121.223 0.050 0.000 2.365 245 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 245 L C -0.954 175.882 176.870 -0.057 0.000 1.000 245 L CA -0.690 54.137 54.840 -0.022 0.000 0.819 245 L CB 2.236 44.319 42.059 0.041 0.000 1.284 245 L HN 0.394 nan 8.230 nan 0.000 0.418 246 L N 2.912 123.962 121.223 -0.290 0.000 2.346 246 L HA 0.635 4.975 4.340 -0.000 0.000 0.276 246 L C -1.132 175.328 176.870 -0.684 0.000 1.006 246 L CA -0.315 54.348 54.840 -0.295 0.000 0.817 246 L CB 1.827 43.778 42.059 -0.180 0.000 1.272 246 L HN 0.379 nan 8.230 nan 0.000 0.421 247 F N 0.060 119.727 119.950 -0.473 0.000 2.613 247 F HA 0.683 5.210 4.527 -0.000 0.000 0.314 247 F C 0.193 175.454 175.800 -0.898 0.000 1.075 247 F CA -0.635 56.983 58.000 -0.637 0.000 0.945 247 F CB 2.544 41.101 39.000 -0.738 0.000 1.310 247 F HN 0.267 nan 8.300 nan 0.000 0.467 248 T N 1.169 115.499 114.554 -0.375 0.000 2.883 248 T HA 0.327 4.677 4.350 -0.000 0.000 0.301 248 T C 0.546 175.235 174.700 -0.019 0.000 1.158 248 T CA -0.677 61.256 62.100 -0.278 0.000 1.007 248 T CB 1.309 70.100 68.868 -0.127 0.000 1.186 248 T HN 0.526 nan 8.240 nan 0.000 0.499 249 M N 1.700 121.409 119.600 0.182 0.000 2.296 249 M HA 0.013 4.492 4.480 -0.000 0.000 0.265 249 M C 2.350 178.758 176.300 0.180 0.000 1.064 249 M CA 1.042 56.514 55.300 0.287 0.000 1.109 249 M CB -1.528 31.275 32.600 0.338 0.000 1.396 249 M HN 0.617 nan 8.290 nan 0.000 0.430 250 S N 0.999 116.769 115.700 0.117 0.000 2.359 250 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 250 S C 1.873 176.530 174.600 0.096 0.000 1.039 250 S CA 1.303 59.555 58.200 0.087 0.000 1.042 250 S CB -0.140 63.087 63.200 0.045 0.000 0.915 250 S HN 0.397 nan 8.310 nan 0.000 0.439 251 K N -0.118 120.319 120.400 0.062 0.000 2.361 251 K HA 0.220 4.540 4.320 -0.000 0.000 0.196 251 K C 1.537 178.317 176.600 0.300 0.000 1.039 251 K CA 0.263 56.627 56.287 0.129 0.000 1.001 251 K CB -0.262 32.101 32.500 -0.229 0.000 0.795 251 K HN 0.387 nan 8.250 nan 0.000 0.495 252 F N 2.068 121.987 119.950 -0.052 0.000 2.164 252 F HA -0.085 4.442 4.527 -0.000 0.000 0.287 252 F C 2.128 177.900 175.800 -0.048 0.000 1.086 252 F CA 1.701 59.497 58.000 -0.341 0.000 1.249 252 F CB -0.542 37.959 39.000 -0.831 0.000 1.059 252 F HN 0.023 nan 8.300 nan 0.000 0.490 253 T N -2.945 111.506 114.554 -0.171 0.000 3.044 253 T HA 0.374 4.724 4.350 -0.000 0.000 0.250 253 T C 1.599 176.318 174.700 0.032 0.000 1.081 253 T CA 0.557 62.611 62.100 -0.077 0.000 1.040 253 T CB -0.011 68.935 68.868 0.131 0.000 0.962 253 T HN 0.734 nan 8.240 nan 0.000 0.506 254 G N 1.305 110.102 108.800 -0.005 0.000 2.175 254 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 254 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 254 G C 0.000 174.788 174.900 -0.187 0.000 0.982 254 G CA 0.084 45.138 45.100 -0.077 0.000 0.641 254 G HN 0.696 nan 8.290 nan 0.000 0.527 255 H N 1.384 120.434 119.070 -0.033 0.000 2.768 255 H HA 0.482 5.037 4.556 -0.000 0.000 0.228 255 H C 1.844 177.171 175.328 -0.002 0.000 1.812 255 H CA 0.498 56.505 56.048 -0.068 0.000 1.273 255 H CB 0.387 30.056 29.762 -0.156 0.000 1.631 255 H HN 0.269 nan 8.280 nan 0.000 0.526 256 S N 0.269 116.010 115.700 0.068 0.000 2.382 256 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 256 S C 2.509 177.152 174.600 0.071 0.000 1.027 256 S CA 1.107 59.354 58.200 0.078 0.000 0.991 256 S CB -0.126 63.118 63.200 0.074 0.000 0.823 256 S HN 0.803 nan 8.310 nan 0.000 0.469 257 G N 0.957 109.783 108.800 0.043 0.000 2.509 257 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.218 257 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.218 257 G C 1.356 176.274 174.900 0.030 0.000 1.124 257 G CA 0.725 45.836 45.100 0.019 0.000 0.776 257 G HN 0.519 nan 8.290 nan 0.000 0.547 258 S N 0.486 116.221 115.700 0.059 0.000 2.453 258 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 258 S C 0.896 175.566 174.600 0.116 0.000 1.005 258 S CA 0.035 58.269 58.200 0.057 0.000 0.949 258 S CB -0.001 63.221 63.200 0.037 0.000 0.774 258 S HN 0.429 nan 8.310 nan 0.000 0.510 259 R N -0.048 120.532 120.500 0.134 0.000 3.079 259 R HA -0.161 4.178 4.340 -0.000 0.000 0.254 259 R C -1.085 175.364 176.300 0.248 0.000 0.900 259 R CA 0.436 56.626 56.100 0.151 0.000 0.641 259 R CB -2.688 27.683 30.300 0.118 0.000 1.307 259 R HN 0.424 nan 8.270 nan 0.000 0.477 260 F N -0.329 119.670 119.950 0.081 0.000 2.671 260 F HA 0.637 5.164 4.527 -0.000 0.000 0.332 260 F C 0.296 176.195 175.800 0.165 0.000 1.189 260 F CA -0.105 57.960 58.000 0.108 0.000 0.988 260 F CB 1.788 40.822 39.000 0.056 0.000 1.258 260 F HN 0.310 nan 8.300 nan 0.000 0.471 261 G N 3.358 111.865 108.800 -0.488 0.000 2.730 261 G HA2 0.645 4.605 3.960 -0.000 0.000 0.289 261 G HA3 0.645 4.605 3.960 -0.000 0.000 0.289 261 G C -2.348 172.412 174.900 -0.234 0.000 1.341 261 G CA -0.795 44.108 45.100 -0.327 0.000 0.932 261 G HN 0.793 nan 8.290 nan 0.000 0.481 262 W N -1.374 119.884 121.300 -0.070 0.000 3.167 262 W HA 0.804 5.463 4.660 -0.000 0.000 0.324 262 W C -0.563 176.090 176.519 0.223 0.000 1.230 262 W CA -1.617 55.806 57.345 0.130 0.000 1.184 262 W CB 1.521 31.140 29.460 0.265 0.000 1.414 262 W HN 0.821 nan 8.180 nan 0.000 0.551 263 A N 3.471 126.553 122.820 0.437 0.000 2.318 263 A HA 0.811 5.131 4.320 -0.000 0.000 0.324 263 A C -1.356 176.456 177.584 0.380 0.000 1.170 263 A CA -0.965 51.258 52.037 0.310 0.000 0.810 263 A CB 0.787 19.913 19.000 0.210 0.000 1.198 263 A HN 0.775 nan 8.150 nan 0.000 0.484 264 L N 3.403 124.827 121.223 0.335 0.000 2.272 264 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 264 L C -0.747 176.230 176.870 0.179 0.000 1.032 264 L CA -0.052 54.945 54.840 0.262 0.000 0.810 264 L CB 0.912 43.112 42.059 0.235 0.000 1.205 264 L HN 0.573 nan 8.230 nan 0.000 0.422 265 I N 3.105 123.782 120.570 0.179 0.000 2.498 265 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 265 I C 0.654 176.892 176.117 0.203 0.000 1.032 265 I CA -0.556 60.851 61.300 0.179 0.000 1.073 265 I CB 2.480 40.615 38.000 0.224 0.000 1.251 265 I HN 0.597 nan 8.210 nan 0.000 0.426 266 K N 1.978 122.465 120.400 0.144 0.000 2.044 266 K HA 0.017 4.336 4.320 -0.000 0.000 0.204 266 K C -0.234 176.502 176.600 0.226 0.000 1.049 266 K CA 0.825 57.198 56.287 0.142 0.000 0.945 266 K CB 0.089 32.629 32.500 0.067 0.000 0.724 266 K HN 0.521 nan 8.250 nan 0.000 0.440 267 D N 1.248 121.737 120.400 0.148 0.000 2.317 267 D HA 0.003 4.643 4.640 -0.000 0.000 0.252 267 D C 0.560 176.863 176.300 0.004 0.000 1.174 267 D CA 0.214 54.270 54.000 0.093 0.000 0.866 267 D CB 1.541 42.370 40.800 0.048 0.000 1.127 267 D HN 0.089 nan 8.370 nan 0.000 0.467 268 E N 1.422 121.576 120.200 -0.076 0.000 2.153 268 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 268 E C 1.465 177.974 176.600 -0.151 0.000 0.988 268 E CA 1.138 57.318 56.400 -0.366 0.000 0.811 268 E CB 0.298 29.879 29.700 -0.198 0.000 0.746 268 E HN 0.467 nan 8.360 nan 0.000 0.466 269 S N -0.495 115.167 115.700 -0.063 0.000 2.383 269 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 269 S C 2.071 176.648 174.600 -0.039 0.000 1.026 269 S CA 1.083 59.256 58.200 -0.044 0.000 0.981 269 S CB -0.378 62.807 63.200 -0.025 0.000 0.818 269 S HN 0.130 nan 8.310 nan 0.000 0.472 270 V N 1.013 120.916 119.914 -0.017 0.000 2.358 270 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 270 V C 2.273 178.379 176.094 0.019 0.000 1.047 270 V CA 1.925 64.224 62.300 -0.001 0.000 1.035 270 V CB -1.140 30.695 31.823 0.020 0.000 0.658 270 V HN 0.581 nan 8.190 nan 0.000 0.452 271 Y N 2.234 122.452 120.300 -0.137 0.000 2.081 271 Y HA -0.289 4.260 4.550 -0.000 0.000 0.280 271 Y C 2.510 178.340 175.900 -0.116 0.000 1.163 271 Y CA 2.133 60.143 58.100 -0.149 0.000 1.135 271 Y CB -0.591 37.631 38.460 -0.397 0.000 0.970 271 Y HN 0.287 nan 8.280 nan 0.000 0.498 272 N N 0.569 119.116 118.700 -0.254 0.000 2.120 272 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 272 N C 1.438 176.840 175.510 -0.181 0.000 1.024 272 N CA 1.440 54.311 53.050 -0.299 0.000 0.852 272 N CB -0.622 37.767 38.487 -0.162 0.000 1.003 272 N HN 0.460 nan 8.380 nan 0.000 0.424 273 N N 0.954 119.593 118.700 -0.102 0.000 2.166 273 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 273 N C 1.742 177.235 175.510 -0.028 0.000 1.019 273 N CA 0.398 53.416 53.050 -0.053 0.000 0.856 273 N CB -0.398 38.064 38.487 -0.042 0.000 0.993 273 N HN 0.176 nan 8.380 nan 0.000 0.426 274 L N 0.989 122.186 121.223 -0.043 0.000 2.109 274 L HA 0.072 4.411 4.340 -0.000 0.000 0.207 274 L C 1.972 178.866 176.870 0.039 0.000 1.086 274 L CA 1.021 55.867 54.840 0.010 0.000 0.760 274 L CB -0.436 41.634 42.059 0.019 0.000 0.910 274 L HN 0.097 nan 8.230 nan 0.000 0.437 275 L N -0.510 120.654 121.223 -0.099 0.000 2.083 275 L HA -0.213 4.126 4.340 -0.000 0.000 0.209 275 L C 2.326 179.201 176.870 0.008 0.000 1.083 275 L CA 1.388 56.175 54.840 -0.090 0.000 0.752 275 L CB -0.677 41.201 42.059 -0.302 0.000 0.899 275 L HN 0.403 nan 8.230 nan 0.000 0.433 276 N N -0.073 118.622 118.700 -0.008 0.000 2.084 276 N HA -0.286 4.454 4.740 -0.000 0.000 0.190 276 N C 1.867 177.420 175.510 0.070 0.000 1.030 276 N CA 1.495 54.560 53.050 0.026 0.000 0.849 276 N CB -0.339 38.154 38.487 0.009 0.000 1.012 276 N HN 0.311 nan 8.380 nan 0.000 0.423 277 Y N 0.401 120.692 120.300 -0.016 0.000 2.165 277 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 277 Y C 2.141 178.060 175.900 0.030 0.000 1.155 277 Y CA 1.748 59.844 58.100 -0.007 0.000 1.164 277 Y CB -0.177 38.262 38.460 -0.034 0.000 0.978 277 Y HN 0.074 nan 8.280 nan 0.000 0.513 278 M N -0.722 118.977 119.600 0.165 0.000 2.159 278 M HA -0.190 4.289 4.480 -0.000 0.000 0.263 278 M C 2.021 178.358 176.300 0.061 0.000 1.063 278 M CA 1.828 57.204 55.300 0.127 0.000 1.110 278 M CB -1.425 31.310 32.600 0.225 0.000 1.374 278 M HN 0.242 nan 8.290 nan 0.000 0.411 279 T N 0.587 115.206 114.554 0.109 0.000 2.737 279 T HA -0.083 4.266 4.350 -0.000 0.000 0.265 279 T C 1.955 176.654 174.700 -0.002 0.000 1.038 279 T CA 0.976 63.163 62.100 0.144 0.000 1.144 279 T CB 0.057 69.044 68.868 0.198 0.000 0.866 279 T HN 0.236 nan 8.240 nan 0.000 0.434 280 K N 1.235 121.591 120.400 -0.074 0.000 2.148 280 K HA 0.019 4.338 4.320 -0.000 0.000 0.204 280 K C 2.102 178.589 176.600 -0.189 0.000 1.050 280 K CA 0.863 57.077 56.287 -0.122 0.000 0.942 280 K CB -0.386 32.026 32.500 -0.146 0.000 0.724 280 K HN 0.449 nan 8.250 nan 0.000 0.446 281 N N 0.076 118.588 118.700 -0.315 0.000 2.220 281 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 281 N C 0.895 176.326 175.510 -0.133 0.000 1.023 281 N CA 1.609 54.480 53.050 -0.298 0.000 0.856 281 N CB 0.466 38.634 38.487 -0.531 0.000 0.997 281 N HN 0.183 nan 8.380 nan 0.000 0.429 282 T N -3.226 111.265 114.554 -0.105 0.000 3.130 282 T HA 0.222 4.572 4.350 -0.000 0.000 0.288 282 T C -0.481 174.141 174.700 -0.130 0.000 0.936 282 T CA -0.330 61.728 62.100 -0.071 0.000 0.897 282 T CB 0.480 69.336 68.868 -0.020 0.000 1.178 282 T HN 0.072 nan 8.240 nan 0.000 0.543 283 E N 1.190 121.285 120.200 -0.176 0.000 2.389 283 E HA -0.143 4.207 4.350 -0.000 0.000 0.243 283 E C 0.893 177.019 176.600 -0.790 0.000 1.154 283 E CA 1.113 57.245 56.400 -0.448 0.000 0.723 283 E CB -2.091 27.350 29.700 -0.431 0.000 1.261 283 E HN 1.426 nan 8.360 nan 0.000 0.390 284 G N -0.734 107.901 108.800 -0.275 0.000 2.615 284 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.218 284 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.218 284 G C 0.013 174.953 174.900 0.067 0.000 1.339 284 G CA 0.214 45.303 45.100 -0.018 0.000 0.884 284 G HN 0.865 nan 8.290 nan 0.000 0.559 285 T N -0.540 114.154 114.554 0.234 0.000 2.895 285 T HA 0.721 5.071 4.350 -0.000 0.000 0.283 285 T C -2.578 172.243 174.700 0.202 0.000 1.014 285 T CA -1.270 60.987 62.100 0.262 0.000 1.037 285 T CB 2.073 71.210 68.868 0.449 0.000 1.006 285 T HN 0.566 nan 8.240 nan 0.000 0.468 286 P HA 0.187 nan 4.420 nan 0.000 0.265 286 P C 0.752 178.104 177.300 0.088 0.000 1.187 286 P CA -0.467 62.671 63.100 0.063 0.000 0.766 286 P CB 0.553 32.274 31.700 0.034 0.000 0.820 287 R N 2.394 122.918 120.500 0.041 0.000 2.115 287 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 287 R C 1.631 177.978 176.300 0.078 0.000 1.100 287 R CA 1.372 57.522 56.100 0.082 0.000 0.980 287 R CB -0.727 29.563 30.300 -0.016 0.000 0.875 287 R HN 0.550 nan 8.270 nan 0.000 0.445 288 E N -0.268 119.943 120.200 0.017 0.000 2.110 288 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 288 E C 1.846 178.378 176.600 -0.114 0.000 0.988 288 E CA 1.755 58.120 56.400 -0.059 0.000 0.804 288 E CB -0.292 29.366 29.700 -0.069 0.000 0.745 288 E HN 0.225 nan 8.360 nan 0.000 0.458 289 T N 0.751 115.249 114.554 -0.094 0.000 2.821 289 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 289 T C 1.707 176.194 174.700 -0.356 0.000 1.046 289 T CA 1.125 63.117 62.100 -0.180 0.000 1.139 289 T CB -0.151 68.674 68.868 -0.071 0.000 0.871 289 T HN 0.200 nan 8.240 nan 0.000 0.454 290 Q N 0.182 119.842 119.800 -0.233 0.000 2.119 290 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 290 Q C 2.356 178.222 176.000 -0.222 0.000 0.972 290 Q CA 0.951 56.575 55.803 -0.300 0.000 0.847 290 Q CB -0.334 28.461 28.738 0.096 0.000 0.903 290 Q HN 0.343 nan 8.270 nan 0.000 0.433 291 L N 0.957 122.113 121.223 -0.111 0.000 2.017 291 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 291 L C 2.388 179.122 176.870 -0.226 0.000 1.073 291 L CA 1.837 56.597 54.840 -0.132 0.000 0.745 291 L CB -0.425 41.513 42.059 -0.202 0.000 0.894 291 L HN 0.009 nan 8.230 nan 0.000 0.432 292 R N -0.944 119.392 120.500 -0.273 0.000 2.081 292 R HA -0.133 4.206 4.340 -0.000 0.000 0.235 292 R C 2.241 178.306 176.300 -0.392 0.000 1.131 292 R CA 1.653 57.561 56.100 -0.321 0.000 0.960 292 R CB -0.280 29.822 30.300 -0.331 0.000 0.856 292 R HN 0.464 nan 8.270 nan 0.000 0.436 293 S N 0.890 116.317 115.700 -0.454 0.000 2.399 293 S HA -0.145 4.324 4.470 -0.000 0.000 0.231 293 S C 1.653 176.033 174.600 -0.367 0.000 1.022 293 S CA 1.056 58.963 58.200 -0.487 0.000 0.983 293 S CB -0.259 62.494 63.200 -0.744 0.000 0.803 293 S HN 0.272 nan 8.310 nan 0.000 0.480 294 L N 2.041 123.079 121.223 -0.308 0.000 2.017 294 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 294 L C 2.010 178.779 176.870 -0.168 0.000 1.073 294 L CA 1.788 56.506 54.840 -0.204 0.000 0.745 294 L CB -0.467 41.510 42.059 -0.135 0.000 0.894 294 L HN 0.019 nan 8.230 nan 0.000 0.432 295 K N -0.768 119.522 120.400 -0.184 0.000 2.097 295 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 295 K C 2.096 178.603 176.600 -0.156 0.000 1.049 295 K CA 1.441 57.638 56.287 -0.150 0.000 0.933 295 K CB -0.650 31.752 32.500 -0.163 0.000 0.717 295 K HN 0.301 nan 8.250 nan 0.000 0.442 296 V N 1.919 121.665 119.914 -0.279 0.000 2.307 296 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 296 V C 2.413 178.448 176.094 -0.097 0.000 1.045 296 V CA 1.388 63.484 62.300 -0.340 0.000 1.024 296 V CB -0.387 31.019 31.823 -0.695 0.000 0.651 296 V HN 0.192 nan 8.190 nan 0.000 0.449 297 L N -0.646 120.505 121.223 -0.119 0.000 2.141 297 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 297 L C 2.527 179.390 176.870 -0.011 0.000 1.094 297 L CA 1.393 56.210 54.840 -0.038 0.000 0.763 297 L CB -0.608 41.397 42.059 -0.091 0.000 0.908 297 L HN 0.294 nan 8.230 nan 0.000 0.437 298 K N 0.057 120.437 120.400 -0.034 0.000 2.147 298 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 298 K C 2.025 178.648 176.600 0.038 0.000 1.049 298 K CA 1.405 57.688 56.287 -0.007 0.000 0.936 298 K CB 0.025 32.514 32.500 -0.018 0.000 0.722 298 K HN 0.115 nan 8.250 nan 0.000 0.446 299 E N 0.744 120.990 120.200 0.075 0.000 2.107 299 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 299 E C 1.705 178.373 176.600 0.114 0.000 0.982 299 E CA 0.850 57.327 56.400 0.127 0.000 0.809 299 E CB 0.030 29.866 29.700 0.227 0.000 0.756 299 E HN -0.024 nan 8.360 nan 0.000 0.459 300 V N -0.130 119.861 119.914 0.128 0.000 2.343 300 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 300 V C 2.361 178.505 176.094 0.084 0.000 1.051 300 V CA 1.553 63.898 62.300 0.075 0.000 1.036 300 V CB -0.426 31.439 31.823 0.070 0.000 0.654 300 V HN 0.193 nan 8.190 nan 0.000 0.451 301 V N 0.331 120.291 119.914 0.077 0.000 2.295 301 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 301 V C 2.734 178.867 176.094 0.066 0.000 1.049 301 V CA 2.113 64.454 62.300 0.068 0.000 1.024 301 V CB -1.155 30.689 31.823 0.035 0.000 0.648 301 V HN 0.565 nan 8.190 nan 0.000 0.447 302 A N -0.466 122.390 122.820 0.060 0.000 1.908 302 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 302 A C 2.198 179.823 177.584 0.070 0.000 1.181 302 A CA 2.120 54.192 52.037 0.058 0.000 0.627 302 A CB -0.439 18.595 19.000 0.058 0.000 0.818 302 A HN 0.442 nan 8.150 nan 0.000 0.445 303 M N -0.590 119.059 119.600 0.083 0.000 2.319 303 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 303 M C 2.131 178.494 176.300 0.105 0.000 1.068 303 M CA 0.956 56.314 55.300 0.096 0.000 1.118 303 M CB -1.132 31.529 32.600 0.102 0.000 1.395 303 M HN 0.245 nan 8.290 nan 0.000 0.435 304 V N 0.717 120.701 119.914 0.117 0.000 2.358 304 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 304 V C 2.330 178.476 176.094 0.086 0.000 1.047 304 V CA 1.619 64.009 62.300 0.150 0.000 1.035 304 V CB -0.657 31.286 31.823 0.199 0.000 0.658 304 V HN 0.463 nan 8.190 nan 0.000 0.452 305 K N 0.072 120.513 120.400 0.068 0.000 2.217 305 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 305 K C 1.881 178.501 176.600 0.033 0.000 1.051 305 K CA 1.759 58.071 56.287 0.041 0.000 0.952 305 K CB -0.111 32.412 32.500 0.038 0.000 0.736 305 K HN 0.699 nan 8.250 nan 0.000 0.453 306 T N -3.374 111.207 114.554 0.044 0.000 3.004 306 T HA 0.151 4.501 4.350 -0.000 0.000 0.266 306 T C 1.006 175.732 174.700 0.044 0.000 0.986 306 T CA -0.394 61.728 62.100 0.037 0.000 0.902 306 T CB 0.578 69.467 68.868 0.035 0.000 1.118 306 T HN -0.137 nan 8.240 nan 0.000 0.522 307 Q N 0.696 120.533 119.800 0.062 0.000 2.023 307 Q HA 0.319 4.659 4.340 -0.000 0.000 0.221 307 Q C -0.413 175.645 176.000 0.097 0.000 0.806 307 Q CA -0.156 55.691 55.803 0.075 0.000 1.052 307 Q CB 1.288 30.081 28.738 0.090 0.000 1.229 307 Q HN 0.536 nan 8.270 nan 0.000 0.440 308 K N -0.008 120.439 120.400 0.078 0.000 2.489 308 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 308 K C 1.033 177.699 176.600 0.111 0.000 1.000 308 K CA 1.554 57.896 56.287 0.090 0.000 1.012 308 K CB 0.147 32.633 32.500 -0.023 0.000 0.903 308 K HN 0.353 nan 8.250 nan 0.000 0.485 309 G N 2.025 110.949 108.800 0.207 0.000 2.179 309 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 309 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 309 G C 0.126 175.111 174.900 0.142 0.000 0.977 309 G CA 0.660 45.876 45.100 0.194 0.000 0.641 309 G HN 0.891 nan 8.290 nan 0.000 0.533 310 T N -2.955 111.686 114.554 0.145 0.000 2.948 310 T HA 0.696 5.045 4.350 -0.000 0.000 0.285 310 T C 1.497 176.297 174.700 0.167 0.000 1.019 310 T CA -0.323 61.850 62.100 0.122 0.000 1.013 310 T CB 1.284 70.209 68.868 0.095 0.000 1.117 310 T HN -0.063 nan 8.240 nan 0.000 0.533 311 M N 0.400 120.095 119.600 0.159 0.000 2.686 311 M HA 0.100 4.580 4.480 -0.000 0.000 0.246 311 M C 1.869 178.362 176.300 0.322 0.000 1.096 311 M CA 0.758 56.213 55.300 0.259 0.000 1.076 311 M CB -1.114 31.623 32.600 0.229 0.000 1.504 311 M HN 0.670 nan 8.290 nan 0.000 0.524 312 R N -0.022 120.614 120.500 0.227 0.000 2.275 312 R HA -0.002 4.337 4.340 -0.000 0.000 0.199 312 R C 0.200 176.681 176.300 0.302 0.000 0.989 312 R CA 0.155 56.410 56.100 0.258 0.000 1.016 312 R CB -0.018 30.370 30.300 0.148 0.000 0.918 312 R HN 0.237 nan 8.270 nan 0.000 0.473 313 D N 1.080 121.619 120.400 0.232 0.000 2.316 313 D HA -0.026 4.614 4.640 -0.000 0.000 0.245 313 D C 1.036 177.334 176.300 -0.004 0.000 1.171 313 D CA -0.264 53.825 54.000 0.150 0.000 0.856 313 D CB 1.161 42.082 40.800 0.203 0.000 1.090 313 D HN -0.160 nan 8.370 nan 0.000 0.476 314 L N 5.170 126.178 121.223 -0.359 0.000 2.043 314 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 314 L C 1.442 178.025 176.870 -0.478 0.000 1.075 314 L CA 1.826 56.079 54.840 -0.978 0.000 0.752 314 L CB -0.692 40.731 42.059 -1.060 0.000 0.891 314 L HN 0.478 nan 8.230 nan 0.000 0.432 315 N N -1.158 117.467 118.700 -0.125 0.000 2.166 315 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 315 N C 1.646 177.287 175.510 0.219 0.000 1.019 315 N CA 1.878 54.955 53.050 0.045 0.000 0.856 315 N CB -0.412 38.022 38.487 -0.089 0.000 0.993 315 N HN 0.470 nan 8.380 nan 0.000 0.426 316 T N 0.872 115.621 114.554 0.325 0.000 2.812 316 T HA -0.043 4.307 4.350 -0.000 0.000 0.264 316 T C 1.641 176.488 174.700 0.245 0.000 1.042 316 T CA 0.370 62.737 62.100 0.445 0.000 1.140 316 T CB -0.392 68.718 68.868 0.403 0.000 0.870 316 T HN 0.163 nan 8.240 nan 0.000 0.445 317 F N 2.232 122.168 119.950 -0.023 0.000 2.095 317 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 317 F C 2.369 178.093 175.800 -0.126 0.000 1.104 317 F CA 1.525 59.470 58.000 -0.091 0.000 1.232 317 F CB -0.837 38.050 39.000 -0.188 0.000 0.987 317 F HN 0.171 nan 8.300 nan 0.000 0.475 318 G N -0.226 108.547 108.800 -0.045 0.000 2.459 318 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 318 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 318 G C 1.630 176.537 174.900 0.010 0.000 1.183 318 G CA 0.894 45.930 45.100 -0.106 0.000 0.776 318 G HN 0.472 nan 8.290 nan 0.000 0.552 319 F N 1.769 121.698 119.950 -0.034 0.000 2.069 319 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 319 F C 2.663 178.407 175.800 -0.092 0.000 1.113 319 F CA 2.109 60.110 58.000 0.001 0.000 1.214 319 F CB -0.286 38.801 39.000 0.146 0.000 0.978 319 F HN 0.058 nan 8.300 nan 0.000 0.474 320 K N 0.021 120.185 120.400 -0.392 0.000 2.057 320 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 320 K C 2.109 178.410 176.600 -0.499 0.000 1.049 320 K CA 1.455 57.411 56.287 -0.551 0.000 0.931 320 K CB -0.155 32.178 32.500 -0.279 0.000 0.714 320 K HN 0.175 nan 8.250 nan 0.000 0.440 321 K N 0.921 121.058 120.400 -0.438 0.000 2.057 321 K HA -0.050 4.269 4.320 -0.000 0.000 0.206 321 K C 2.148 178.508 176.600 -0.401 0.000 1.050 321 K CA 1.029 57.083 56.287 -0.390 0.000 0.935 321 K CB -0.239 32.067 32.500 -0.324 0.000 0.715 321 K HN 0.187 nan 8.250 nan 0.000 0.439 322 L N 0.485 121.460 121.223 -0.415 0.000 2.109 322 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 322 L C 2.606 179.276 176.870 -0.334 0.000 1.086 322 L CA 0.729 55.308 54.840 -0.435 0.000 0.760 322 L CB -0.369 41.447 42.059 -0.405 0.000 0.910 322 L HN 0.075 nan 8.230 nan 0.000 0.437 323 R N 1.102 121.336 120.500 -0.443 0.000 2.081 323 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 323 R C 1.977 178.144 176.300 -0.221 0.000 1.131 323 R CA 1.629 57.506 56.100 -0.371 0.000 0.960 323 R CB -0.329 29.497 30.300 -0.791 0.000 0.856 323 R HN 0.402 nan 8.270 nan 0.000 0.436 324 E N -0.229 119.797 120.200 -0.289 0.000 2.110 324 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 324 E C 2.191 178.666 176.600 -0.208 0.000 0.988 324 E CA 1.223 57.495 56.400 -0.214 0.000 0.804 324 E CB -0.136 29.429 29.700 -0.225 0.000 0.745 324 E HN 0.355 nan 8.360 nan 0.000 0.458 325 R N 0.320 120.603 120.500 -0.361 0.000 2.073 325 R HA -0.115 4.224 4.340 -0.000 0.000 0.234 325 R C 2.227 178.471 176.300 -0.093 0.000 1.134 325 R CA 1.350 57.105 56.100 -0.575 0.000 0.952 325 R CB -0.374 29.339 30.300 -0.977 0.000 0.850 325 R HN 0.414 nan 8.270 nan 0.000 0.433 326 W N 1.131 122.295 121.300 -0.226 0.000 2.358 326 W HA -0.197 4.463 4.660 -0.000 0.000 0.303 326 W C 1.624 178.075 176.519 -0.112 0.000 1.208 326 W CA 1.245 58.507 57.345 -0.138 0.000 1.274 326 W CB -0.044 29.338 29.460 -0.130 0.000 1.138 326 W HN -0.103 nan 8.180 nan 0.000 0.515 327 V N 1.603 121.478 119.914 -0.065 0.000 2.332 327 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 327 V C 2.021 178.024 176.094 -0.151 0.000 1.055 327 V CA 2.395 64.612 62.300 -0.138 0.000 1.038 327 V CB -1.050 30.739 31.823 -0.056 0.000 0.651 327 V HN 0.163 nan 8.190 nan 0.000 0.450 328 N N -0.264 118.404 118.700 -0.053 0.000 2.106 328 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 328 N C 1.733 177.224 175.510 -0.032 0.000 1.029 328 N CA 1.432 54.495 53.050 0.022 0.000 0.848 328 N CB -0.291 38.318 38.487 0.203 0.000 1.007 328 N HN 0.485 nan 8.380 nan 0.000 0.423 329 I N 0.650 121.205 120.570 -0.024 0.000 2.353 329 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 329 I C 1.821 177.722 176.117 -0.361 0.000 1.119 329 I CA 1.259 62.483 61.300 -0.126 0.000 1.417 329 I CB -0.304 37.693 38.000 -0.005 0.000 1.078 329 I HN 0.274 nan 8.210 nan 0.000 0.421 330 T N -0.879 113.263 114.554 -0.687 0.000 2.821 330 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 330 T C 1.975 176.482 174.700 -0.322 0.000 1.046 330 T CA 0.884 62.461 62.100 -0.872 0.000 1.139 330 T CB -0.655 67.404 68.868 -1.349 0.000 0.871 330 T HN 0.364 nan 8.240 nan 0.000 0.454 331 A N 1.636 124.321 122.820 -0.225 0.000 1.908 331 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 331 A C 2.327 179.881 177.584 -0.050 0.000 1.181 331 A CA 1.687 53.669 52.037 -0.092 0.000 0.627 331 A CB -0.912 18.047 19.000 -0.069 0.000 0.818 331 A HN 0.489 nan 8.150 nan 0.000 0.445 332 L N -0.240 120.944 121.223 -0.066 0.000 2.005 332 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 332 L C 2.227 179.103 176.870 0.009 0.000 1.072 332 L CA 1.701 56.521 54.840 -0.034 0.000 0.744 332 L CB -0.553 41.473 42.059 -0.056 0.000 0.895 332 L HN 0.381 nan 8.230 nan 0.000 0.433 333 L N -0.411 120.826 121.223 0.023 0.000 2.191 333 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 333 L C 1.881 178.842 176.870 0.152 0.000 1.103 333 L CA 0.944 55.865 54.840 0.135 0.000 0.769 333 L CB -0.815 41.374 42.059 0.215 0.000 0.908 333 L HN 0.297 nan 8.230 nan 0.000 0.438 334 D N -0.192 120.287 120.400 0.133 0.000 2.310 334 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 334 D C 2.043 178.378 176.300 0.057 0.000 0.965 334 D CA 0.787 54.852 54.000 0.108 0.000 0.879 334 D CB -0.001 40.856 40.800 0.095 0.000 0.921 334 D HN 0.423 nan 8.370 nan 0.000 0.510 335 Q N -0.211 119.616 119.800 0.045 0.000 2.482 335 Q HA 0.029 4.369 4.340 -0.000 0.000 0.209 335 Q C 0.439 176.456 176.000 0.029 0.000 0.961 335 Q CA 0.224 56.045 55.803 0.029 0.000 0.945 335 Q CB 0.290 29.039 28.738 0.018 0.000 1.012 335 Q HN 0.165 nan 8.270 nan 0.000 0.515 336 S N -0.729 114.989 115.700 0.030 0.000 2.625 336 S HA 0.167 4.637 4.470 -0.000 0.000 0.271 336 S C -0.669 173.932 174.600 0.002 0.000 1.161 336 S CA -0.697 57.516 58.200 0.022 0.000 0.820 336 S CB 1.281 64.487 63.200 0.010 0.000 1.137 336 S HN 0.119 nan 8.310 nan 0.000 0.470 337 D N -0.230 120.188 120.400 0.030 0.000 2.325 337 D HA 0.108 4.748 4.640 -0.000 0.000 0.225 337 D C 1.201 177.438 176.300 -0.105 0.000 1.096 337 D CA -0.253 53.760 54.000 0.022 0.000 0.844 337 D CB -0.158 40.707 40.800 0.108 0.000 0.925 337 D HN 0.545 nan 8.370 nan 0.000 0.513 338 R N -0.754 119.488 120.500 -0.431 0.000 2.090 338 R HA 0.079 4.419 4.340 -0.000 0.000 0.228 338 R C -0.308 175.240 176.300 -1.254 0.000 1.110 338 R CA 0.749 56.034 56.100 -1.358 0.000 0.973 338 R CB 0.147 29.285 30.300 -1.937 0.000 0.869 338 R HN 0.059 nan 8.270 nan 0.000 0.440 339 F N -0.686 119.093 119.950 -0.285 0.000 2.588 339 F HA 0.362 4.889 4.527 -0.000 0.000 0.314 339 F C -0.157 175.578 175.800 -0.108 0.000 1.069 339 F CA -0.998 56.898 58.000 -0.173 0.000 0.931 339 F CB 2.098 41.052 39.000 -0.076 0.000 1.260 339 F HN -0.117 nan 8.300 nan 0.000 0.465 340 S N 0.641 116.388 115.700 0.078 0.000 2.599 340 S HA 0.864 5.333 4.470 -0.000 0.000 0.294 340 S C -1.392 173.233 174.600 0.042 0.000 1.094 340 S CA -0.718 57.450 58.200 -0.054 0.000 0.931 340 S CB 2.020 65.141 63.200 -0.132 0.000 1.093 340 S HN 0.626 nan 8.310 nan 0.000 0.488 341 Y N -1.031 119.326 120.300 0.096 0.000 2.659 341 Y HA 0.651 5.201 4.550 -0.000 0.000 0.333 341 Y C -0.049 176.009 175.900 0.263 0.000 1.064 341 Y CA -1.482 56.725 58.100 0.179 0.000 1.141 341 Y CB 0.435 38.990 38.460 0.158 0.000 1.316 341 Y HN 0.752 nan 8.280 nan 0.000 0.509 342 Q N 0.781 120.954 119.800 0.622 0.000 2.392 342 Q HA 0.126 4.466 4.340 -0.000 0.000 0.262 342 Q C -0.924 175.353 176.000 0.462 0.000 1.003 342 Q CA -0.049 56.044 55.803 0.484 0.000 0.888 342 Q CB 1.042 30.062 28.738 0.470 0.000 1.260 342 Q HN 0.743 nan 8.270 nan 0.000 0.435 343 E N 3.064 123.440 120.200 0.293 0.000 2.105 343 E HA 0.343 4.693 4.350 -0.000 0.000 0.285 343 E C -0.533 176.201 176.600 0.223 0.000 1.055 343 E CA -0.231 56.317 56.400 0.247 0.000 0.843 343 E CB 0.737 30.533 29.700 0.160 0.000 1.067 343 E HN 0.478 nan 8.360 nan 0.000 0.398 344 L N 4.037 125.409 121.223 0.247 0.000 2.341 344 L HA 0.426 4.766 4.340 -0.000 0.000 0.267 344 L C -2.241 174.727 176.870 0.163 0.000 1.009 344 L CA -2.462 52.478 54.840 0.167 0.000 0.819 344 L CB 1.691 43.819 42.059 0.115 0.000 1.323 344 L HN 0.194 nan 8.230 nan 0.000 0.425 345 P HA 0.005 nan 4.420 nan 0.000 0.263 345 P C -0.185 177.199 177.300 0.140 0.000 1.195 345 P CA -0.116 63.059 63.100 0.125 0.000 0.762 345 P CB 0.489 32.255 31.700 0.110 0.000 0.799 346 Q N 0.776 120.664 119.800 0.146 0.000 2.389 346 Q HA 0.032 4.372 4.340 -0.000 0.000 0.204 346 Q C 0.382 176.464 176.000 0.137 0.000 0.944 346 Q CA 1.000 56.898 55.803 0.159 0.000 0.908 346 Q CB 0.262 29.094 28.738 0.156 0.000 1.002 346 Q HN 0.410 nan 8.270 nan 0.000 0.493 347 S N 0.328 116.099 115.700 0.119 0.000 2.750 347 S HA 0.353 4.823 4.470 -0.000 0.000 0.276 347 S C -1.492 173.175 174.600 0.112 0.000 1.165 347 S CA -0.538 57.728 58.200 0.109 0.000 1.047 347 S CB 0.850 64.111 63.200 0.101 0.000 1.056 347 S HN 0.060 nan 8.310 nan 0.000 0.481 348 E N 2.616 122.881 120.200 0.109 0.000 2.340 348 E HA 0.219 4.569 4.350 -0.000 0.000 0.273 348 E C -1.777 174.904 176.600 0.134 0.000 0.891 348 E CA -0.839 55.638 56.400 0.128 0.000 0.757 348 E CB 2.011 31.780 29.700 0.116 0.000 1.231 348 E HN 0.661 nan 8.360 nan 0.000 0.439 349 Y N 1.432 121.770 120.300 0.064 0.000 2.377 349 Y HA 0.183 4.732 4.550 -0.000 0.000 0.330 349 Y C -0.472 175.466 175.900 0.063 0.000 1.108 349 Y CA -0.328 57.808 58.100 0.060 0.000 1.308 349 Y CB 0.687 39.181 38.460 0.056 0.000 1.216 349 Y HN 0.522 nan 8.280 nan 0.000 0.518 350 C N 8.003 126.984 119.300 -0.531 0.000 2.329 350 C HA 0.334 4.793 4.460 -0.000 0.000 0.329 350 C C 1.038 175.775 174.990 -0.421 0.000 1.275 350 C CA -0.852 57.984 59.018 -0.302 0.000 1.726 350 C CB -0.122 27.548 27.740 -0.117 0.000 2.291 350 C HN 1.024 nan 8.230 nan 0.000 0.514 351 N N 2.099 120.740 118.700 -0.098 0.000 2.309 351 N HA -0.099 4.640 4.740 -0.000 0.000 0.182 351 N C 1.068 176.545 175.510 -0.054 0.000 1.018 351 N CA 1.298 54.358 53.050 0.017 0.000 0.876 351 N CB -0.325 38.215 38.487 0.087 0.000 0.972 351 N HN 0.926 nan 8.380 nan 0.000 0.434 352 Y N 0.222 120.366 120.300 -0.259 0.000 2.153 352 Y HA -0.031 4.518 4.550 -0.000 0.000 0.289 352 Y C 1.634 177.327 175.900 -0.345 0.000 1.119 352 Y CA 1.350 59.238 58.100 -0.354 0.000 1.116 352 Y CB -0.480 37.639 38.460 -0.568 0.000 1.004 352 Y HN -0.160 nan 8.280 nan 0.000 0.501 353 F N 0.598 120.466 119.950 -0.138 0.000 2.502 353 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 353 F C 0.966 176.611 175.800 -0.257 0.000 1.111 353 F CA 1.094 58.956 58.000 -0.230 0.000 1.445 353 F CB -0.376 38.503 39.000 -0.202 0.000 1.081 353 F HN -0.020 nan 8.300 nan 0.000 0.558 354 R N 0.918 121.309 120.500 -0.181 0.000 3.422 354 R HA -0.220 4.120 4.340 -0.000 0.000 0.267 354 R C -0.247 175.950 176.300 -0.171 0.000 1.074 354 R CA 0.784 56.775 56.100 -0.182 0.000 0.718 354 R CB -2.116 28.190 30.300 0.010 0.000 1.157 354 R HN 0.525 nan 8.270 nan 0.000 0.440 355 R N -2.043 118.212 120.500 -0.408 0.000 2.741 355 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 355 R C -0.729 175.445 176.300 -0.210 0.000 1.029 355 R CA -1.242 54.762 56.100 -0.160 0.000 0.880 355 R CB 0.589 30.855 30.300 -0.057 0.000 1.264 355 R HN -0.149 nan 8.270 nan 0.000 0.465 356 M N 2.092 121.692 119.600 -0.000 0.000 2.217 356 M HA 0.336 4.816 4.480 -0.000 0.000 0.354 356 M C -0.092 176.195 176.300 -0.023 0.000 1.225 356 M CA 0.191 55.513 55.300 0.037 0.000 1.137 356 M CB 0.418 33.077 32.600 0.098 0.000 1.576 356 M HN 0.724 nan 8.290 nan 0.000 0.461 357 R N 2.912 123.402 120.500 -0.017 0.000 2.774 357 R HA 0.855 5.195 4.340 -0.000 0.000 0.272 357 R C -3.049 173.294 176.300 0.071 0.000 1.000 357 R CA -1.557 54.524 56.100 -0.032 0.000 0.906 357 R CB 1.347 31.515 30.300 -0.220 0.000 1.227 357 R HN 0.321 nan 8.270 nan 0.000 0.468 358 P HA 0.409 nan 4.420 nan 0.000 0.284 358 P C -2.682 174.749 177.300 0.219 0.000 1.287 358 P CA -2.147 61.068 63.100 0.193 0.000 0.824 358 P CB 0.578 32.408 31.700 0.218 0.000 1.180 359 P HA 0.130 nan 4.420 nan 0.000 0.272 359 P C -0.235 177.031 177.300 -0.057 0.000 1.223 359 P CA 0.068 63.180 63.100 0.020 0.000 0.784 359 P CB 0.174 31.818 31.700 -0.093 0.000 0.923 360 S N -0.406 115.208 115.700 -0.143 0.000 2.606 360 S HA 0.317 4.787 4.470 -0.000 0.000 0.156 360 S C -2.721 171.760 174.600 -0.198 0.000 1.308 360 S CA -1.203 56.896 58.200 -0.168 0.000 1.228 360 S CB 0.080 63.301 63.200 0.036 0.000 1.568 360 S HN 0.237 nan 8.310 nan 0.000 0.397 361 P HA 0.209 nan 4.420 nan 0.000 0.272 361 P C 0.876 178.062 177.300 -0.190 0.000 1.230 361 P CA -0.174 62.737 63.100 -0.315 0.000 0.788 361 P CB 1.419 32.779 31.700 -0.566 0.000 0.949 362 S N 0.971 116.551 115.700 -0.200 0.000 2.423 362 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 362 S C 0.079 174.286 174.600 -0.656 0.000 1.014 362 S CA 0.983 58.924 58.200 -0.432 0.000 0.965 362 S CB -0.583 62.077 63.200 -0.899 0.000 0.785 362 S HN 0.428 nan 8.310 nan 0.000 0.495 363 Y N -0.386 119.865 120.300 -0.082 0.000 2.545 363 Y HA 0.693 5.243 4.550 -0.000 0.000 0.348 363 Y C -0.055 175.928 175.900 0.139 0.000 1.002 363 Y CA -1.252 56.861 58.100 0.022 0.000 1.039 363 Y CB 1.511 39.951 38.460 -0.033 0.000 1.271 363 Y HN 0.016 nan 8.280 nan 0.000 0.467 364 A N 2.283 125.361 122.820 0.430 0.000 2.260 364 A HA 0.301 4.621 4.320 -0.000 0.000 0.308 364 A C -1.319 176.518 177.584 0.420 0.000 1.254 364 A CA -0.533 51.806 52.037 0.503 0.000 0.874 364 A CB 0.205 19.434 19.000 0.382 0.000 1.153 364 A HN 0.879 nan 8.150 nan 0.000 0.527 365 W N 5.493 126.918 121.300 0.208 0.000 2.316 365 W HA 0.507 5.167 4.660 -0.000 0.000 0.339 365 W C -1.761 174.874 176.519 0.193 0.000 1.002 365 W CA -0.456 56.948 57.345 0.098 0.000 1.465 365 W CB 1.010 30.494 29.460 0.041 0.000 1.300 365 W HN 0.415 nan 8.180 nan 0.000 0.378 366 V N 6.480 126.339 119.914 -0.092 0.000 2.483 366 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 366 V C -0.008 175.881 176.094 -0.342 0.000 1.035 366 V CA -0.753 61.472 62.300 -0.126 0.000 0.896 366 V CB 1.767 33.511 31.823 -0.132 0.000 0.986 366 V HN 0.367 nan 8.190 nan 0.000 0.447 367 K N 3.165 123.383 120.400 -0.304 0.000 2.206 367 K HA 0.461 4.781 4.320 -0.000 0.000 0.264 367 K C -0.978 175.521 176.600 -0.168 0.000 0.967 367 K CA -0.522 55.430 56.287 -0.559 0.000 0.844 367 K CB 1.218 33.267 32.500 -0.752 0.000 1.099 367 K HN 0.742 nan 8.250 nan 0.000 0.441 368 c N 4.469 122.990 118.600 -0.132 0.000 2.540 368 c HA 0.137 4.707 4.570 -0.000 0.000 0.377 368 c C 1.338 175.337 174.090 -0.152 0.000 1.274 368 c CA -0.521 55.794 56.329 -0.024 0.000 1.718 368 c CB -0.375 42.167 42.510 0.054 0.000 2.391 368 c HN 0.856 nan 8.230 nan 0.000 0.565 369 E N 1.410 121.481 120.200 -0.215 0.000 2.385 369 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 369 E C 0.193 176.833 176.600 0.067 0.000 1.013 369 E CA 0.501 56.839 56.400 -0.104 0.000 0.866 369 E CB 0.221 29.860 29.700 -0.103 0.000 0.832 369 E HN 0.685 nan 8.360 nan 0.000 0.500 370 W N 1.616 122.816 121.300 -0.167 0.000 2.315 370 W HA 0.131 4.790 4.660 -0.000 0.000 0.316 370 W C 1.630 178.094 176.519 -0.093 0.000 1.211 370 W CA -1.172 56.093 57.345 -0.134 0.000 1.201 370 W CB 0.697 30.060 29.460 -0.162 0.000 1.184 370 W HN 0.029 nan 8.180 nan 0.000 0.544 371 E N 1.862 122.143 120.200 0.135 0.000 2.118 371 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 371 E C 1.849 178.494 176.600 0.075 0.000 0.992 371 E CA 2.225 58.666 56.400 0.068 0.000 0.804 371 E CB -0.035 29.679 29.700 0.024 0.000 0.741 371 E HN 0.614 nan 8.360 nan 0.000 0.458 372 E N -0.509 119.749 120.200 0.096 0.000 2.265 372 E HA -0.189 4.160 4.350 -0.000 0.000 0.196 372 E C 0.443 177.108 176.600 0.109 0.000 0.996 372 E CA 1.322 57.775 56.400 0.088 0.000 0.832 372 E CB -0.131 29.618 29.700 0.083 0.000 0.756 372 E HN 0.206 nan 8.360 nan 0.000 0.491 373 D N 1.058 121.539 120.400 0.135 0.000 2.388 373 D HA 0.025 4.664 4.640 -0.000 0.000 0.221 373 D C 1.197 177.541 176.300 0.073 0.000 1.133 373 D CA 0.024 54.080 54.000 0.093 0.000 0.831 373 D CB 0.358 41.186 40.800 0.047 0.000 0.962 373 D HN 0.253 nan 8.370 nan 0.000 0.502 374 K N 0.937 121.374 120.400 0.062 0.000 2.173 374 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 374 K C 0.533 177.168 176.600 0.060 0.000 1.046 374 K CA 1.091 57.406 56.287 0.046 0.000 0.929 374 K CB 0.174 32.699 32.500 0.042 0.000 0.720 374 K HN -0.124 nan 8.250 nan 0.000 0.453 375 D N 0.722 121.169 120.400 0.079 0.000 2.517 375 D HA -0.005 4.634 4.640 -0.000 0.000 0.220 375 D C 0.550 176.934 176.300 0.140 0.000 1.158 375 D CA -0.207 53.856 54.000 0.106 0.000 0.992 375 D CB 0.125 40.988 40.800 0.105 0.000 1.058 375 D HN 0.235 nan 8.370 nan 0.000 0.516 376 c N 3.519 122.203 118.600 0.141 0.000 2.429 376 c HA -0.168 4.402 4.570 -0.000 0.000 0.277 376 c C 2.210 176.461 174.090 0.268 0.000 1.262 376 c CA 0.461 56.906 56.329 0.194 0.000 1.733 376 c CB -1.320 41.249 42.510 0.099 0.000 2.010 376 c HN 0.783 nan 8.230 nan 0.000 0.483 377 Y N 1.442 121.798 120.300 0.093 0.000 2.165 377 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 377 Y C 2.514 178.493 175.900 0.132 0.000 1.155 377 Y CA 2.558 60.714 58.100 0.093 0.000 1.164 377 Y CB -0.592 37.904 38.460 0.060 0.000 0.978 377 Y HN 0.414 nan 8.280 nan 0.000 0.513 378 Q N -0.376 119.525 119.800 0.167 0.000 2.172 378 Q HA -0.095 4.244 4.340 -0.000 0.000 0.200 378 Q C 2.082 178.090 176.000 0.013 0.000 0.964 378 Q CA 2.217 58.052 55.803 0.052 0.000 0.855 378 Q CB -0.477 28.327 28.738 0.111 0.000 0.918 378 Q HN 0.457 nan 8.270 nan 0.000 0.444 379 T N 0.076 114.675 114.554 0.075 0.000 2.720 379 T HA -0.143 4.206 4.350 -0.000 0.000 0.268 379 T C 1.165 175.814 174.700 -0.086 0.000 1.037 379 T CA 1.552 63.669 62.100 0.028 0.000 1.144 379 T CB -0.401 68.527 68.868 0.099 0.000 0.864 379 T HN 0.243 nan 8.240 nan 0.000 0.444 380 F N 1.400 121.272 119.950 -0.130 0.000 2.206 380 F HA -0.010 4.516 4.527 -0.000 0.000 0.298 380 F C 2.776 178.430 175.800 -0.244 0.000 1.090 380 F CA 0.691 58.575 58.000 -0.194 0.000 1.323 380 F CB -0.399 38.473 39.000 -0.213 0.000 1.028 380 F HN 0.014 nan 8.300 nan 0.000 0.492 381 Q N 0.286 119.991 119.800 -0.159 0.000 2.135 381 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 381 Q C 1.841 177.740 176.000 -0.167 0.000 0.981 381 Q CA 1.249 56.923 55.803 -0.214 0.000 0.856 381 Q CB -0.758 27.828 28.738 -0.254 0.000 0.902 381 Q HN 0.407 nan 8.270 nan 0.000 0.425 382 N N -0.015 118.603 118.700 -0.137 0.000 2.309 382 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 382 N C 1.591 176.999 175.510 -0.171 0.000 1.018 382 N CA 1.302 54.278 53.050 -0.124 0.000 0.876 382 N CB -0.418 38.019 38.487 -0.084 0.000 0.972 382 N HN 0.335 nan 8.380 nan 0.000 0.434 383 G N -0.047 108.616 108.800 -0.228 0.000 3.088 383 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.212 383 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.212 383 G C 0.038 174.689 174.900 -0.415 0.000 1.173 383 G CA -0.234 44.700 45.100 -0.276 0.000 0.779 383 G HN 0.041 nan 8.290 nan 0.000 0.540 384 R N -1.217 119.028 120.500 -0.424 0.000 3.644 384 R HA -0.133 4.207 4.340 -0.000 0.000 0.308 384 R C -0.437 175.554 176.300 -0.514 0.000 1.161 384 R CA 0.493 56.212 56.100 -0.635 0.000 0.819 384 R CB -2.991 26.517 30.300 -1.319 0.000 1.363 384 R HN 0.496 nan 8.270 nan 0.000 0.479 385 I N 0.768 121.206 120.570 -0.221 0.000 2.447 385 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 385 I C 0.222 176.335 176.117 -0.007 0.000 1.023 385 I CA -0.955 60.332 61.300 -0.021 0.000 1.083 385 I CB 2.058 40.150 38.000 0.153 0.000 1.245 385 I HN -0.111 nan 8.210 nan 0.000 0.434 386 N N 4.589 123.294 118.700 0.009 0.000 2.444 386 N HA 0.446 5.186 4.740 -0.000 0.000 0.271 386 N C -0.415 175.133 175.510 0.063 0.000 1.069 386 N CA -0.001 53.053 53.050 0.007 0.000 0.965 386 N CB 0.945 39.465 38.487 0.055 0.000 1.092 386 N HN 0.744 nan 8.380 nan 0.000 0.476 387 T N 0.042 114.638 114.554 0.070 0.000 2.773 387 T HA 0.426 4.776 4.350 -0.000 0.000 0.278 387 T C -0.539 174.324 174.700 0.270 0.000 1.011 387 T CA -0.905 61.263 62.100 0.113 0.000 1.014 387 T CB 0.897 69.736 68.868 -0.049 0.000 1.293 387 T HN 0.384 nan 8.240 nan 0.000 0.554 388 Q N 1.559 121.509 119.800 0.249 0.000 2.314 388 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 388 Q C -0.564 175.648 176.000 0.353 0.000 0.951 388 Q CA -0.849 55.137 55.803 0.305 0.000 0.909 388 Q CB 1.273 30.221 28.738 0.351 0.000 1.236 388 Q HN 0.552 nan 8.270 nan 0.000 0.444 389 N N 1.303 120.147 118.700 0.239 0.000 2.454 389 N HA -0.027 4.712 4.740 -0.000 0.000 0.260 389 N C 1.035 176.741 175.510 0.326 0.000 1.218 389 N CA 0.441 53.592 53.050 0.168 0.000 0.904 389 N CB 1.254 39.606 38.487 -0.224 0.000 1.065 389 N HN 0.811 nan 8.380 nan 0.000 0.462 390 G N 2.744 111.715 108.800 0.286 0.000 2.475 390 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 390 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 390 G C 1.524 176.661 174.900 0.395 0.000 1.125 390 G CA 0.934 46.273 45.100 0.397 0.000 0.755 390 G HN 0.505 nan 8.290 nan 0.000 0.565 391 V N 1.475 121.508 119.914 0.199 0.000 2.380 391 V HA -0.146 3.974 4.120 -0.000 0.000 0.251 391 V C 3.076 179.197 176.094 0.045 0.000 1.063 391 V CA 1.998 64.359 62.300 0.102 0.000 1.055 391 V CB -0.995 30.848 31.823 0.033 0.000 0.657 391 V HN 0.461 nan 8.190 nan 0.000 0.455 392 G N -1.110 107.692 108.800 0.004 0.000 2.471 392 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.219 392 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.219 392 G C 1.200 175.875 174.900 -0.376 0.000 1.125 392 G CA 0.375 45.349 45.100 -0.209 0.000 0.775 392 G HN 0.541 nan 8.290 nan 0.000 0.548 393 F N 0.319 120.132 119.950 -0.228 0.000 2.797 393 F HA 0.262 4.789 4.527 -0.000 0.000 0.302 393 F C 1.120 176.551 175.800 -0.615 0.000 1.130 393 F CA 0.260 57.988 58.000 -0.452 0.000 1.387 393 F CB 0.111 38.915 39.000 -0.327 0.000 1.107 393 F HN 0.183 nan 8.300 nan 0.000 0.577 394 E N -0.632 119.459 120.200 -0.183 0.000 2.596 394 E HA -0.157 4.192 4.350 -0.000 0.000 0.272 394 E C 0.028 176.621 176.600 -0.011 0.000 1.039 394 E CA 0.234 56.569 56.400 -0.108 0.000 0.804 394 E CB -1.589 28.030 29.700 -0.134 0.000 1.373 394 E HN 0.343 nan 8.360 nan 0.000 0.404 395 A N 0.812 123.681 122.820 0.081 0.000 2.309 395 A HA 0.763 5.082 4.320 -0.000 0.000 0.317 395 A C 0.541 178.207 177.584 0.137 0.000 1.134 395 A CA 0.113 52.205 52.037 0.092 0.000 0.866 395 A CB 1.257 20.344 19.000 0.145 0.000 1.329 395 A HN 0.356 nan 8.150 nan 0.000 0.477 396 S N -0.220 115.594 115.700 0.190 0.000 2.596 396 S HA 0.184 4.653 4.470 -0.000 0.000 0.260 396 S C 1.254 175.971 174.600 0.195 0.000 1.336 396 S CA 0.375 58.692 58.200 0.194 0.000 0.993 396 S CB 0.560 63.886 63.200 0.211 0.000 0.923 396 S HN 1.793 nan 8.310 nan 0.000 0.567 397 S N 0.663 116.438 115.700 0.124 0.000 2.507 397 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 397 S C 1.483 176.124 174.600 0.069 0.000 0.988 397 S CA 0.333 58.592 58.200 0.098 0.000 0.944 397 S CB -0.550 62.696 63.200 0.078 0.000 0.762 397 S HN 0.763 nan 8.310 nan 0.000 0.526 398 R N -0.503 120.012 120.500 0.025 0.000 2.316 398 R HA 0.174 4.514 4.340 -0.000 0.000 0.202 398 R C -0.446 175.646 176.300 -0.347 0.000 1.029 398 R CA 0.441 56.458 56.100 -0.139 0.000 1.018 398 R CB -0.107 30.052 30.300 -0.234 0.000 0.888 398 R HN 0.494 nan 8.270 nan 0.000 0.471 399 Y N -0.266 119.891 120.300 -0.239 0.000 2.446 399 Y HA 0.391 4.940 4.550 -0.000 0.000 0.338 399 Y C 0.236 175.866 175.900 -0.451 0.000 1.055 399 Y CA -1.141 56.626 58.100 -0.555 0.000 1.101 399 Y CB 1.863 39.705 38.460 -1.030 0.000 1.221 399 Y HN -0.285 nan 8.280 nan 0.000 0.460 400 V N -0.051 119.618 119.914 -0.409 0.000 3.007 400 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 400 V C -1.073 174.904 176.094 -0.195 0.000 1.120 400 V CA -1.380 60.764 62.300 -0.259 0.000 0.980 400 V CB 2.082 33.648 31.823 -0.427 0.000 1.033 400 V HN 0.812 nan 8.190 nan 0.000 0.429 401 R N 2.280 122.800 120.500 0.034 0.000 2.338 401 R HA 0.732 5.072 4.340 -0.000 0.000 0.317 401 R C -1.490 174.856 176.300 0.077 0.000 0.968 401 R CA -0.735 55.436 56.100 0.118 0.000 0.849 401 R CB 1.387 31.667 30.300 -0.033 0.000 1.128 401 R HN 0.889 nan 8.270 nan 0.000 0.448 402 L N 2.894 124.198 121.223 0.134 0.000 2.305 402 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 402 L C 0.231 177.302 176.870 0.336 0.000 1.013 402 L CA -0.672 54.265 54.840 0.161 0.000 0.819 402 L CB 1.813 43.933 42.059 0.101 0.000 1.227 402 L HN 0.574 nan 8.230 nan 0.000 0.417 403 S N 3.232 119.140 115.700 0.348 0.000 2.505 403 S HA 0.367 4.836 4.470 -0.000 0.000 0.276 403 S C 0.738 175.473 174.600 0.224 0.000 1.274 403 S CA -0.509 57.913 58.200 0.370 0.000 1.053 403 S CB 0.454 63.865 63.200 0.353 0.000 0.919 403 S HN 0.594 nan 8.310 nan 0.000 0.490 404 L N 5.700 126.978 121.223 0.092 0.000 2.667 404 L HA 0.308 4.648 4.340 -0.000 0.000 0.232 404 L C 1.095 177.897 176.870 -0.114 0.000 1.138 404 L CA 0.118 54.990 54.840 0.053 0.000 0.921 404 L CB -0.166 41.903 42.059 0.017 0.000 1.180 404 L HN 0.763 nan 8.230 nan 0.000 0.487 405 I N -4.163 116.368 120.570 -0.065 0.000 3.914 405 I HA 0.225 4.395 4.170 -0.000 0.000 0.333 405 I C 0.756 177.007 176.117 0.223 0.000 1.449 405 I CA -0.302 60.956 61.300 -0.070 0.000 1.135 405 I CB -0.020 38.028 38.000 0.080 0.000 1.073 405 I HN 0.022 nan 8.210 nan 0.000 0.401 406 K N 1.517 122.040 120.400 0.204 0.000 2.836 406 K HA 0.365 4.685 4.320 -0.000 0.000 0.300 406 K C 0.693 177.450 176.600 0.261 0.000 1.004 406 K CA -0.088 56.348 56.287 0.248 0.000 1.140 406 K CB 0.275 32.909 32.500 0.223 0.000 1.458 406 K HN 0.249 nan 8.250 nan 0.000 0.550 407 T N -1.478 113.216 114.554 0.233 0.000 2.766 407 T HA -0.062 4.288 4.350 -0.000 0.000 0.295 407 T C 1.201 176.036 174.700 0.226 0.000 1.024 407 T CA -0.241 61.990 62.100 0.219 0.000 1.018 407 T CB 0.936 69.914 68.868 0.183 0.000 1.002 407 T HN 0.528 nan 8.240 nan 0.000 0.532 408 Q N 0.345 120.263 119.800 0.197 0.000 2.124 408 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 408 Q C 1.649 177.790 176.000 0.235 0.000 0.977 408 Q CA 2.101 58.028 55.803 0.208 0.000 0.850 408 Q CB -0.661 28.163 28.738 0.143 0.000 0.901 408 Q HN 0.776 nan 8.270 nan 0.000 0.429 409 D N 0.497 121.024 120.400 0.211 0.000 2.123 409 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 409 D C 1.326 177.761 176.300 0.224 0.000 0.992 409 D CA 1.447 55.590 54.000 0.239 0.000 0.833 409 D CB -0.268 40.705 40.800 0.289 0.000 0.954 409 D HN 0.415 nan 8.370 nan 0.000 0.455 410 D N -0.275 120.263 120.400 0.229 0.000 2.117 410 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 410 D C 1.952 178.381 176.300 0.214 0.000 0.987 410 D CA 0.477 54.606 54.000 0.215 0.000 0.829 410 D CB -0.355 40.578 40.800 0.223 0.000 0.961 410 D HN 0.177 nan 8.370 nan 0.000 0.460 411 F N 2.272 122.285 119.950 0.105 0.000 2.134 411 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 411 F C 1.814 177.657 175.800 0.072 0.000 1.097 411 F CA 1.318 59.366 58.000 0.079 0.000 1.264 411 F CB -0.096 38.936 39.000 0.053 0.000 1.001 411 F HN -0.213 nan 8.300 nan 0.000 0.479 412 D N 0.007 120.439 120.400 0.054 0.000 2.123 412 D HA -0.202 4.437 4.640 -0.000 0.000 0.196 412 D C 2.232 178.478 176.300 -0.090 0.000 0.992 412 D CA 1.505 55.478 54.000 -0.045 0.000 0.833 412 D CB -0.509 40.326 40.800 0.059 0.000 0.954 412 D HN 0.475 nan 8.370 nan 0.000 0.455 413 Q N -0.216 119.566 119.800 -0.030 0.000 2.079 413 Q HA -0.112 4.227 4.340 -0.000 0.000 0.200 413 Q C 2.232 178.244 176.000 0.020 0.000 0.974 413 Q CA 0.579 56.360 55.803 -0.036 0.000 0.840 413 Q CB -0.143 28.622 28.738 0.046 0.000 0.898 413 Q HN 0.187 nan 8.270 nan 0.000 0.430 414 L N 0.265 121.490 121.223 0.004 0.000 2.012 414 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 414 L C 2.079 178.887 176.870 -0.104 0.000 1.073 414 L CA 1.819 56.661 54.840 0.005 0.000 0.748 414 L CB -0.418 41.615 42.059 -0.043 0.000 0.891 414 L HN 0.231 nan 8.230 nan 0.000 0.431 415 M N -1.538 117.880 119.600 -0.303 0.000 2.159 415 M HA -0.223 4.256 4.480 -0.000 0.000 0.263 415 M C 2.370 178.587 176.300 -0.140 0.000 1.063 415 M CA 1.664 56.787 55.300 -0.295 0.000 1.110 415 M CB -1.400 30.930 32.600 -0.449 0.000 1.374 415 M HN 0.471 nan 8.290 nan 0.000 0.411 416 Y N 0.385 120.536 120.300 -0.248 0.000 2.097 416 Y HA -0.293 4.256 4.550 -0.000 0.000 0.282 416 Y C 2.115 177.883 175.900 -0.221 0.000 1.152 416 Y CA 1.858 59.796 58.100 -0.270 0.000 1.136 416 Y CB -0.661 37.558 38.460 -0.401 0.000 0.975 416 Y HN 0.109 nan 8.280 nan 0.000 0.498 417 Y N -0.858 119.353 120.300 -0.148 0.000 2.263 417 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 417 Y C 2.273 178.025 175.900 -0.248 0.000 1.130 417 Y CA 1.059 59.014 58.100 -0.243 0.000 1.179 417 Y CB -0.906 37.505 38.460 -0.081 0.000 0.998 417 Y HN 0.241 nan 8.280 nan 0.000 0.532 418 L N 0.573 121.763 121.223 -0.055 0.000 2.083 418 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 418 L C 2.009 178.805 176.870 -0.124 0.000 1.083 418 L CA 1.692 56.453 54.840 -0.132 0.000 0.752 418 L CB -0.638 41.349 42.059 -0.121 0.000 0.899 418 L HN 0.032 nan 8.230 nan 0.000 0.433 419 K N -0.453 119.864 120.400 -0.139 0.000 2.044 419 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 419 K C 1.752 178.284 176.600 -0.113 0.000 1.049 419 K CA 1.977 58.190 56.287 -0.124 0.000 0.927 419 K CB -0.265 32.143 32.500 -0.154 0.000 0.713 419 K HN 0.320 nan 8.250 nan 0.000 0.443 420 D N 0.166 120.472 120.400 -0.156 0.000 2.144 420 D HA -0.116 4.523 4.640 -0.000 0.000 0.199 420 D C 1.805 178.061 176.300 -0.074 0.000 0.984 420 D CA 1.228 55.157 54.000 -0.118 0.000 0.834 420 D CB 0.009 40.726 40.800 -0.139 0.000 0.955 420 D HN 0.171 nan 8.370 nan 0.000 0.465 421 M N -0.354 119.197 119.600 -0.081 0.000 2.132 421 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 421 M C 2.144 178.458 176.300 0.023 0.000 1.065 421 M CA 0.733 56.007 55.300 -0.045 0.000 1.122 421 M CB -0.016 32.517 32.600 -0.112 0.000 1.365 421 M HN -0.094 nan 8.290 nan 0.000 0.411 422 V N 1.525 121.473 119.914 0.058 0.000 2.407 422 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 422 V C 2.262 178.353 176.094 -0.005 0.000 1.055 422 V CA 2.074 64.409 62.300 0.058 0.000 1.049 422 V CB -0.873 30.987 31.823 0.063 0.000 0.662 422 V HN 0.555 nan 8.190 nan 0.000 0.455 423 K N 0.753 121.151 120.400 -0.003 0.000 2.426 423 K HA 0.263 4.582 4.320 -0.000 0.000 0.193 423 K C 0.928 177.550 176.600 0.036 0.000 1.028 423 K CA 0.657 56.950 56.287 0.010 0.000 1.047 423 K CB 0.000 32.496 32.500 -0.006 0.000 0.821 423 K HN 0.343 nan 8.250 nan 0.000 0.513 424 A N 1.790 124.635 122.820 0.042 0.000 2.386 424 A HA 0.188 4.507 4.320 -0.000 0.000 0.246 424 A C -0.137 177.583 177.584 0.226 0.000 1.089 424 A CA -0.134 51.961 52.037 0.096 0.000 0.790 424 A CB 0.415 19.467 19.000 0.086 0.000 1.042 424 A HN 0.187 nan 8.150 nan 0.000 0.497 425 K N 0.060 120.571 120.400 0.185 0.000 2.352 425 K HA 0.369 4.689 4.320 -0.000 0.000 0.240 425 K C -0.083 176.487 176.600 -0.050 0.000 1.017 425 K CA -0.730 55.631 56.287 0.124 0.000 0.851 425 K CB 1.388 33.880 32.500 -0.014 0.000 1.261 425 K HN 0.816 nan 8.250 nan 0.000 0.451 426 R N 1.692 121.844 120.500 -0.581 0.000 2.802 426 R HA 0.010 4.349 4.340 -0.000 0.000 0.264 426 R C 0.006 176.143 176.300 -0.272 0.000 0.996 426 R CA 0.720 56.373 56.100 -0.744 0.000 1.123 426 R CB 0.178 29.927 30.300 -0.918 0.000 0.996 426 R HN 0.634 nan 8.270 nan 0.000 0.444 427 K N 0.000 120.288 120.400 -0.186 0.000 2.780 427 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 427 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 427 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 427 K HN 0.000 nan 8.250 nan 0.000 0.543