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 3iby_1_D DATA FIRST_RESID 2 DATA SEQUENCE THALLIGNPN CGKTTLFNAL TNANQRVGNW PGVTVEKKTG EFLLGEHLIE DATA SEQUENCE ITDLPGVYSL VANXXXXSQD EQIAAQSVID LEYDCIINVI DACHLERHLY DATA SEQUENCE LTSQLFELGK PVVVALNMMD IAEHRGISID TEKLESLLGC SVIPIQAHKN DATA SEQUENCE IGIPALQQSL LHCSQKIKPL KLSLSVAAQQ ILNDLENQLI SKGYKNSFAY DATA SEQUENCE YFSRRLAEGD TLIGEKAFTE SLLIKLQETE QNLDVLLADA RYQKIHEIVT DATA SEQUENCE LVQKK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.769 174.700 0.115 0.000 1.109 2 T CA 0.000 62.139 62.100 0.064 0.000 1.349 2 T CB 0.000 68.913 68.868 0.076 0.000 0.612 3 H N 1.271 120.364 119.070 0.038 0.000 2.589 3 H HA 0.829 5.337 4.556 -0.080 0.000 0.335 3 H C -0.612 174.789 175.328 0.121 0.000 1.019 3 H CA 0.359 56.447 56.048 0.067 0.000 1.213 3 H CB 1.332 31.146 29.762 0.087 0.000 1.472 3 H HN 1.080 nan 8.280 nan 0.000 0.508 4 A N 5.933 128.714 122.820 -0.065 0.000 2.355 4 A HA 0.598 4.869 4.320 -0.080 0.000 0.317 4 A C -1.158 176.316 177.584 -0.184 0.000 1.094 4 A CA -0.810 51.179 52.037 -0.079 0.000 0.764 4 A CB 0.855 19.892 19.000 0.060 0.000 1.230 4 A HN 0.676 nan 8.150 nan 0.000 0.448 5 L N 1.950 123.054 121.223 -0.197 0.000 2.309 5 L HA 0.441 4.732 4.340 -0.080 0.000 0.282 5 L C -0.698 176.143 176.870 -0.047 0.000 1.036 5 L CA -0.824 53.904 54.840 -0.186 0.000 0.806 5 L CB 1.565 43.388 42.059 -0.394 0.000 1.220 5 L HN 0.635 nan 8.230 nan 0.000 0.429 6 L N 5.339 126.572 121.223 0.017 0.000 2.264 6 L HA 0.503 4.794 4.340 -0.080 0.000 0.287 6 L C -0.457 176.420 176.870 0.011 0.000 1.039 6 L CA 0.268 55.141 54.840 0.056 0.000 0.829 6 L CB 0.315 42.450 42.059 0.126 0.000 1.211 6 L HN 0.343 nan 8.230 nan 0.000 0.427 7 I N 4.169 124.738 120.570 -0.003 0.000 2.474 7 I HA 0.844 4.966 4.170 -0.080 0.000 0.294 7 I C 0.472 176.578 176.117 -0.018 0.000 1.005 7 I CA -0.571 60.712 61.300 -0.028 0.000 1.113 7 I CB 1.856 39.823 38.000 -0.055 0.000 1.289 7 I HN 0.664 nan 8.210 nan 0.000 0.436 8 G N 3.722 112.498 108.800 -0.041 0.000 2.548 8 G HA2 0.282 4.194 3.960 -0.080 0.000 0.301 8 G HA3 0.282 4.194 3.960 -0.080 0.000 0.301 8 G C -1.485 173.341 174.900 -0.122 0.000 1.349 8 G CA -0.737 44.323 45.100 -0.066 0.000 0.792 8 G HN 0.489 nan 8.290 nan 0.000 0.481 9 N N 0.725 119.275 118.700 -0.250 0.000 2.288 9 N HA 0.435 5.127 4.740 -0.080 0.000 0.237 9 N C -2.276 173.145 175.510 -0.148 0.000 1.311 9 N CA -0.444 52.433 53.050 -0.289 0.000 0.909 9 N CB 0.323 38.376 38.487 -0.724 0.000 1.167 9 N HN 0.232 nan 8.380 nan 0.000 0.476 10 P HA 0.193 nan 4.420 nan 0.000 0.274 10 P C -0.739 176.562 177.300 0.001 0.000 1.246 10 P CA -0.129 62.950 63.100 -0.035 0.000 0.795 10 P CB 0.329 32.013 31.700 -0.027 0.000 1.006 11 N N -1.243 117.471 118.700 0.023 0.000 2.705 11 N HA -0.160 4.532 4.740 -0.080 0.000 0.255 11 N C 0.139 175.725 175.510 0.126 0.000 1.008 11 N CA 0.932 54.014 53.050 0.053 0.000 0.742 11 N CB -1.890 36.618 38.487 0.034 0.000 0.906 11 N HN 0.634 nan 8.380 nan 0.000 0.541 12 C N -3.317 116.061 119.300 0.129 0.000 2.976 12 C HA 0.719 5.131 4.460 -0.080 0.000 0.274 12 C C 1.525 176.586 174.990 0.118 0.000 1.487 12 C CA 0.123 59.255 59.018 0.190 0.000 1.789 12 C CB -0.325 27.567 27.740 0.254 0.000 2.771 12 C HN 0.898 nan 8.230 nan 0.000 0.551 13 G N 2.029 110.875 108.800 0.076 0.000 2.176 13 G HA2 -0.342 3.570 3.960 -0.080 0.000 0.252 13 G HA3 -0.342 3.570 3.960 -0.080 0.000 0.252 13 G C 0.879 175.830 174.900 0.086 0.000 1.024 13 G CA 0.783 45.922 45.100 0.065 0.000 0.755 13 G HN 0.737 nan 8.290 nan 0.000 0.507 14 K N -0.598 119.848 120.400 0.077 0.000 2.032 14 K HA -0.091 4.181 4.320 -0.080 0.000 0.209 14 K C 2.547 179.215 176.600 0.114 0.000 1.048 14 K CA 2.063 58.400 56.287 0.084 0.000 0.927 14 K CB -0.242 32.286 32.500 0.047 0.000 0.712 14 K HN 0.353 nan 8.250 nan 0.000 0.441 15 T N 0.178 114.789 114.554 0.095 0.000 2.951 15 T HA -0.072 4.229 4.350 -0.080 0.000 0.268 15 T C 1.641 176.446 174.700 0.174 0.000 1.073 15 T CA 1.550 63.731 62.100 0.136 0.000 1.134 15 T CB -0.240 68.679 68.868 0.084 0.000 0.884 15 T HN 0.348 nan 8.240 nan 0.000 0.479 16 T N 2.566 117.195 114.554 0.124 0.000 2.708 16 T HA -0.049 4.253 4.350 -0.080 0.000 0.266 16 T C 1.865 176.636 174.700 0.118 0.000 1.037 16 T CA 0.852 63.021 62.100 0.115 0.000 1.146 16 T CB -0.445 68.486 68.868 0.105 0.000 0.865 16 T HN 0.132 nan 8.240 nan 0.000 0.435 17 L N 0.710 122.010 121.223 0.128 0.000 2.046 17 L HA 0.082 4.373 4.340 -0.080 0.000 0.208 17 L C 2.026 178.968 176.870 0.119 0.000 1.077 17 L CA 1.526 56.429 54.840 0.105 0.000 0.747 17 L CB -1.073 41.053 42.059 0.111 0.000 0.896 17 L HN 0.216 nan 8.230 nan 0.000 0.432 18 F N 0.877 120.847 119.950 0.033 0.000 2.091 18 F HA -0.311 4.168 4.527 -0.080 0.000 0.299 18 F C 2.310 178.123 175.800 0.023 0.000 1.103 18 F CA 2.170 60.194 58.000 0.040 0.000 1.228 18 F CB -0.551 38.480 39.000 0.051 0.000 0.984 18 F HN 0.284 nan 8.300 nan 0.000 0.477 19 N N 0.610 119.353 118.700 0.071 0.000 2.166 19 N HA -0.137 4.555 4.740 -0.080 0.000 0.186 19 N C 1.966 177.411 175.510 -0.109 0.000 1.019 19 N CA 1.482 54.509 53.050 -0.038 0.000 0.856 19 N CB -0.872 37.653 38.487 0.064 0.000 0.993 19 N HN 0.432 nan 8.380 nan 0.000 0.426 20 A N 0.795 123.569 122.820 -0.078 0.000 2.014 20 A HA 0.035 4.306 4.320 -0.080 0.000 0.218 20 A C 2.333 179.794 177.584 -0.205 0.000 1.163 20 A CA 0.652 52.625 52.037 -0.107 0.000 0.652 20 A CB -0.408 18.551 19.000 -0.068 0.000 0.808 20 A HN 0.177 nan 8.150 nan 0.000 0.449 21 L N -0.690 120.375 121.223 -0.265 0.000 2.095 21 L HA -0.071 4.220 4.340 -0.080 0.000 0.204 21 L C 2.749 179.357 176.870 -0.437 0.000 1.080 21 L CA 1.838 56.399 54.840 -0.465 0.000 0.759 21 L CB -0.290 41.550 42.059 -0.365 0.000 0.914 21 L HN 0.640 nan 8.230 nan 0.000 0.439 22 T N -4.948 109.394 114.554 -0.353 0.000 3.001 22 T HA 0.138 4.440 4.350 -0.080 0.000 0.251 22 T C 1.009 175.600 174.700 -0.181 0.000 1.040 22 T CA -0.192 61.753 62.100 -0.258 0.000 0.985 22 T CB 0.189 68.750 68.868 -0.512 0.000 1.011 22 T HN 0.231 nan 8.240 nan 0.000 0.509 23 N N 2.219 120.814 118.700 -0.176 0.000 1.241 23 N HA -0.292 4.399 4.740 -0.080 0.000 0.135 23 N C 1.256 176.725 175.510 -0.069 0.000 0.723 23 N CA 1.875 54.867 53.050 -0.097 0.000 0.950 23 N CB -1.640 36.807 38.487 -0.067 0.000 1.215 23 N HN 0.595 nan 8.380 nan 0.000 0.520 24 A N 0.466 123.264 122.820 -0.036 0.000 2.251 24 A HA 0.109 4.381 4.320 -0.080 0.000 0.209 24 A C 0.475 178.054 177.584 -0.009 0.000 1.187 24 A CA 0.260 52.289 52.037 -0.013 0.000 0.823 24 A CB -0.197 18.800 19.000 -0.005 0.000 0.846 24 A HN 0.440 nan 8.150 nan 0.000 0.486 25 N N 2.233 120.919 118.700 -0.024 0.000 3.188 25 N HA 0.204 4.895 4.740 -0.080 0.000 0.279 25 N C -0.623 174.882 175.510 -0.007 0.000 1.213 25 N CA 0.201 53.246 53.050 -0.008 0.000 1.138 25 N CB 0.164 38.653 38.487 0.003 0.000 1.417 25 N HN 0.788 nan 8.380 nan 0.000 0.526 26 Q N -0.330 119.487 119.800 0.028 0.000 2.578 26 Q HA 0.531 4.822 4.340 -0.080 0.000 0.284 26 Q C -1.023 175.037 176.000 0.100 0.000 0.960 26 Q CA -1.171 54.692 55.803 0.100 0.000 0.809 26 Q CB 2.199 31.038 28.738 0.170 0.000 1.462 26 Q HN 0.283 nan 8.270 nan 0.000 0.392 27 R N -0.390 120.178 120.500 0.113 0.000 2.831 27 R HA 0.873 5.164 4.340 -0.080 0.000 0.266 27 R C -1.581 174.743 176.300 0.041 0.000 1.051 27 R CA -0.991 55.143 56.100 0.058 0.000 0.943 27 R CB 1.885 32.198 30.300 0.021 0.000 1.228 27 R HN 0.443 nan 8.270 nan 0.000 0.467 28 V N 0.321 120.238 119.914 0.005 0.000 2.656 28 V HA 0.798 4.870 4.120 -0.080 0.000 0.307 28 V C -0.539 175.523 176.094 -0.054 0.000 1.051 28 V CA 0.056 62.340 62.300 -0.028 0.000 0.893 28 V CB 1.665 33.484 31.823 -0.007 0.000 0.999 28 V HN 1.046 nan 8.190 nan 0.000 0.426 29 G N 4.414 113.153 108.800 -0.102 0.000 3.107 29 G HA2 0.442 4.354 3.960 -0.080 0.000 0.233 29 G HA3 0.442 4.354 3.960 -0.080 0.000 0.233 29 G C -1.119 173.715 174.900 -0.110 0.000 1.168 29 G CA -0.786 44.253 45.100 -0.101 0.000 0.801 29 G HN 0.681 nan 8.290 nan 0.000 0.605 30 N N -0.683 117.954 118.700 -0.106 0.000 2.314 30 N HA 0.317 5.009 4.740 -0.080 0.000 0.304 30 N C -1.154 174.301 175.510 -0.091 0.000 1.073 30 N CA -0.588 52.434 53.050 -0.046 0.000 0.822 30 N CB 2.052 40.547 38.487 0.013 0.000 1.280 30 N HN 0.412 nan 8.380 nan 0.000 0.489 31 W N 2.302 123.596 121.300 -0.010 0.000 2.223 31 W HA 0.136 4.749 4.660 -0.078 0.000 0.334 31 W C -1.851 174.665 176.519 -0.004 0.000 1.334 31 W CA -0.817 56.523 57.345 -0.008 0.000 1.246 31 W CB -0.054 29.398 29.460 -0.013 0.000 1.184 31 W HN 0.316 nan 8.180 nan 0.000 0.563 32 P HA -0.064 nan 4.420 nan 0.000 0.253 32 P C 0.748 178.122 177.300 0.123 0.000 1.159 32 P CA 2.082 65.263 63.100 0.135 0.000 0.779 32 P CB -0.115 31.670 31.700 0.141 0.000 0.745 33 G N 1.608 110.457 108.800 0.082 0.000 2.168 33 G HA2 -0.232 3.680 3.960 -0.080 0.000 0.257 33 G HA3 -0.232 3.680 3.960 -0.080 0.000 0.257 33 G C 0.202 175.143 174.900 0.067 0.000 0.997 33 G CA 0.206 45.343 45.100 0.063 0.000 0.708 33 G HN 0.627 nan 8.290 nan 0.000 0.520 34 V N -1.570 118.400 119.914 0.093 0.000 3.184 34 V HA 0.847 4.919 4.120 -0.080 0.000 0.308 34 V C 1.344 177.489 176.094 0.084 0.000 1.243 34 V CA 0.676 63.025 62.300 0.082 0.000 1.058 34 V CB 1.911 33.785 31.823 0.084 0.000 1.183 34 V HN 0.220 nan 8.190 nan 0.000 0.471 35 T N 0.271 114.867 114.554 0.071 0.000 3.069 35 T HA 0.249 4.550 4.350 -0.080 0.000 0.252 35 T C -0.027 174.721 174.700 0.079 0.000 1.053 35 T CA 0.199 62.335 62.100 0.060 0.000 0.964 35 T CB -0.174 68.717 68.868 0.038 0.000 1.005 35 T HN 0.334 nan 8.240 nan 0.000 0.532 36 V N 2.375 122.363 119.914 0.124 0.000 2.465 36 V HA 0.365 4.436 4.120 -0.080 0.000 0.279 36 V C 0.176 176.430 176.094 0.268 0.000 1.045 36 V CA -0.895 61.502 62.300 0.163 0.000 0.938 36 V CB 1.434 33.336 31.823 0.131 0.000 0.986 36 V HN 0.325 nan 8.190 nan 0.000 0.467 37 E N 2.980 123.291 120.200 0.185 0.000 2.316 37 E HA 0.237 4.539 4.350 -0.080 0.000 0.275 37 E C -0.154 176.505 176.600 0.098 0.000 1.029 37 E CA -0.215 56.245 56.400 0.101 0.000 0.871 37 E CB 0.816 30.544 29.700 0.046 0.000 1.022 37 E HN 0.541 nan 8.360 nan 0.000 0.418 38 K N 3.157 123.447 120.400 -0.184 0.000 2.234 38 K HA 0.208 4.480 4.320 -0.080 0.000 0.277 38 K C -0.933 175.495 176.600 -0.286 0.000 1.038 38 K CA -0.707 55.271 56.287 -0.515 0.000 0.888 38 K CB 0.576 32.355 32.500 -1.202 0.000 1.091 38 K HN 0.059 nan 8.250 nan 0.000 0.467 39 K N 2.622 122.891 120.400 -0.219 0.000 2.253 39 K HA 0.217 4.489 4.320 -0.080 0.000 0.277 39 K C -0.885 175.598 176.600 -0.194 0.000 1.053 39 K CA -0.257 55.889 56.287 -0.235 0.000 0.892 39 K CB 1.550 33.769 32.500 -0.469 0.000 1.102 39 K HN 0.736 nan 8.250 nan 0.000 0.469 40 T N -0.688 113.877 114.554 0.019 0.000 2.907 40 T HA 0.897 5.199 4.350 -0.080 0.000 0.292 40 T C 0.136 175.077 174.700 0.401 0.000 1.043 40 T CA -0.952 61.261 62.100 0.190 0.000 1.003 40 T CB 2.093 70.987 68.868 0.044 0.000 1.084 40 T HN 0.462 nan 8.240 nan 0.000 0.483 41 G N 0.581 109.618 108.800 0.395 0.000 2.663 41 G HA2 0.686 4.598 3.960 -0.080 0.000 0.299 41 G HA3 0.686 4.598 3.960 -0.080 0.000 0.299 41 G C -1.804 173.159 174.900 0.104 0.000 1.372 41 G CA -0.974 44.229 45.100 0.172 0.000 0.781 41 G HN 0.959 nan 8.290 nan 0.000 0.491 42 E N -1.156 119.076 120.200 0.053 0.000 2.433 42 E HA 0.720 5.021 4.350 -0.080 0.000 0.278 42 E C -1.654 175.024 176.600 0.130 0.000 0.976 42 E CA -0.987 55.438 56.400 0.042 0.000 0.793 42 E CB 2.404 32.095 29.700 -0.015 0.000 1.311 42 E HN 0.970 nan 8.360 nan 0.000 0.460 43 F N -1.171 118.765 119.950 -0.023 0.000 2.631 43 F HA 0.650 5.129 4.527 -0.081 0.000 0.308 43 F C -1.695 174.105 175.800 0.001 0.000 1.097 43 F CA -1.322 56.663 58.000 -0.025 0.000 0.952 43 F CB 1.229 40.202 39.000 -0.045 0.000 1.307 43 F HN 0.318 nan 8.300 nan 0.000 0.450 44 L N 3.394 124.715 121.223 0.163 0.000 2.289 44 L HA 0.459 4.751 4.340 -0.080 0.000 0.285 44 L C -0.990 175.983 176.870 0.172 0.000 1.049 44 L CA -0.961 53.930 54.840 0.084 0.000 0.804 44 L CB 1.575 43.673 42.059 0.066 0.000 1.195 44 L HN 0.578 nan 8.230 nan 0.000 0.428 45 L N 4.184 125.480 121.223 0.122 0.000 2.387 45 L HA 0.523 4.815 4.340 -0.080 0.000 0.259 45 L C 0.649 177.576 176.870 0.095 0.000 1.050 45 L CA 0.629 55.550 54.840 0.136 0.000 0.922 45 L CB -0.293 41.837 42.059 0.119 0.000 1.280 45 L HN 0.851 nan 8.230 nan 0.000 0.449 46 G N 3.858 112.705 108.800 0.079 0.000 2.675 46 G HA2 -0.335 3.577 3.960 -0.080 0.000 0.312 46 G HA3 -0.335 3.577 3.960 -0.080 0.000 0.312 46 G C 0.669 175.617 174.900 0.080 0.000 1.186 46 G CA 0.513 45.655 45.100 0.070 0.000 0.965 46 G HN 0.495 nan 8.290 nan 0.000 0.548 47 E N 0.797 121.067 120.200 0.116 0.000 2.558 47 E HA 0.283 4.585 4.350 -0.080 0.000 0.205 47 E C -0.274 176.358 176.600 0.053 0.000 1.006 47 E CA -0.131 56.314 56.400 0.074 0.000 0.961 47 E CB 0.445 30.178 29.700 0.055 0.000 1.044 47 E HN 0.534 nan 8.360 nan 0.000 0.465 48 H N 0.661 119.714 119.070 -0.027 0.000 2.504 48 H HA 0.273 4.781 4.556 -0.081 0.000 0.322 48 H C -0.553 174.718 175.328 -0.095 0.000 1.055 48 H CA -0.376 55.641 56.048 -0.052 0.000 1.231 48 H CB 0.971 30.702 29.762 -0.051 0.000 1.417 48 H HN 0.037 nan 8.280 nan 0.000 0.472 49 L N 5.231 126.414 121.223 -0.067 0.000 2.331 49 L HA 0.331 4.622 4.340 -0.080 0.000 0.278 49 L C -0.631 176.132 176.870 -0.178 0.000 1.106 49 L CA -0.265 54.505 54.840 -0.117 0.000 0.824 49 L CB 0.313 42.312 42.059 -0.099 0.000 1.142 49 L HN 0.642 nan 8.230 nan 0.000 0.443 50 I N 4.715 125.060 120.570 -0.374 0.000 2.411 50 I HA 0.256 4.378 4.170 -0.080 0.000 0.284 50 I C -0.472 175.449 176.117 -0.326 0.000 1.012 50 I CA -0.562 60.458 61.300 -0.467 0.000 1.119 50 I CB 1.747 39.167 38.000 -0.967 0.000 1.261 50 I HN 0.585 nan 8.210 nan 0.000 0.448 51 E N 6.323 126.482 120.200 -0.068 0.000 2.216 51 E HA 0.530 4.832 4.350 -0.080 0.000 0.279 51 E C -0.858 175.882 176.600 0.233 0.000 0.997 51 E CA -0.709 55.726 56.400 0.058 0.000 0.817 51 E CB 2.861 32.577 29.700 0.025 0.000 1.096 51 E HN 0.457 nan 8.360 nan 0.000 0.393 52 I N 0.327 121.053 120.570 0.260 0.000 2.533 52 I HA 0.323 4.444 4.170 -0.080 0.000 0.290 52 I C -1.112 175.237 176.117 0.388 0.000 1.056 52 I CA 0.003 61.505 61.300 0.338 0.000 1.057 52 I CB 2.264 40.471 38.000 0.345 0.000 1.240 52 I HN 0.251 nan 8.210 nan 0.000 0.423 53 T N 5.252 120.003 114.554 0.327 0.000 2.779 53 T HA 0.319 4.621 4.350 -0.080 0.000 0.280 53 T C -0.889 173.889 174.700 0.131 0.000 0.987 53 T CA -0.167 62.069 62.100 0.228 0.000 0.966 53 T CB 0.881 69.908 68.868 0.265 0.000 0.933 53 T HN 0.671 nan 8.240 nan 0.000 0.442 54 D N 2.737 123.137 120.400 0.000 0.000 2.264 54 D HA 0.331 4.923 4.640 -0.080 0.000 0.250 54 D C -0.558 175.787 176.300 0.076 0.000 1.113 54 D CA -0.342 53.613 54.000 -0.076 0.000 0.871 54 D CB 0.587 41.123 40.800 -0.440 0.000 1.167 54 D HN 0.314 nan 8.370 nan 0.000 0.447 55 L N 5.038 126.289 121.223 0.046 0.000 2.317 55 L HA 0.434 4.726 4.340 -0.080 0.000 0.281 55 L C -2.054 174.803 176.870 -0.022 0.000 1.024 55 L CA -2.121 52.741 54.840 0.038 0.000 0.810 55 L CB 1.849 43.885 42.059 -0.039 0.000 1.240 55 L HN 0.294 nan 8.230 nan 0.000 0.427 56 P HA 0.019 nan 4.420 nan 0.000 0.267 56 P C 0.150 177.406 177.300 -0.074 0.000 1.205 56 P CA -0.074 62.988 63.100 -0.062 0.000 0.765 56 P CB 0.558 32.195 31.700 -0.104 0.000 0.828 57 G N 2.223 110.990 108.800 -0.056 0.000 2.484 57 G HA2 0.439 4.351 3.960 -0.080 0.000 0.235 57 G HA3 0.439 4.351 3.960 -0.080 0.000 0.235 57 G C -0.437 174.426 174.900 -0.061 0.000 1.282 57 G CA -0.099 44.965 45.100 -0.061 0.000 0.857 57 G HN 0.500 nan 8.290 nan 0.000 0.571 58 V N -0.392 119.485 119.914 -0.062 0.000 3.048 58 V HA 0.395 4.466 4.120 -0.080 0.000 0.303 58 V C 0.503 176.589 176.094 -0.013 0.000 1.214 58 V CA -1.058 61.222 62.300 -0.034 0.000 0.984 58 V CB 1.104 32.896 31.823 -0.052 0.000 1.054 58 V HN 0.739 nan 8.190 nan 0.000 0.430 59 Y N 2.651 122.905 120.300 -0.078 0.000 2.200 59 Y HA 0.343 4.864 4.550 -0.048 0.000 0.290 59 Y C 1.178 177.088 175.900 0.017 0.000 1.137 59 Y CA 1.703 59.768 58.100 -0.058 0.000 1.163 59 Y CB 0.275 38.691 38.460 -0.073 0.000 0.988 59 Y HN 0.973 nan 8.280 nan 0.000 0.518 60 S N -1.325 114.223 115.700 -0.252 0.000 2.537 60 S HA 0.343 4.765 4.470 -0.080 0.000 0.270 60 S C -0.122 174.422 174.600 -0.093 0.000 1.142 60 S CA -0.774 57.273 58.200 -0.254 0.000 0.870 60 S CB 0.734 63.784 63.200 -0.249 0.000 1.112 60 S HN 0.239 nan 8.310 nan 0.000 0.466 61 L N 2.862 124.041 121.223 -0.074 0.000 2.552 61 L HA 0.232 4.523 4.340 -0.080 0.000 0.227 61 L C 0.087 176.926 176.870 -0.051 0.000 1.146 61 L CA 0.242 55.056 54.840 -0.042 0.000 0.858 61 L CB 0.077 42.142 42.059 0.010 0.000 0.969 61 L HN 0.420 nan 8.230 nan 0.000 0.451 62 V N 1.105 120.990 119.914 -0.048 0.000 2.432 62 V HA 0.329 4.400 4.120 -0.080 0.000 0.271 62 V C 0.567 176.645 176.094 -0.028 0.000 1.046 62 V CA -0.390 61.884 62.300 -0.043 0.000 0.945 62 V CB 1.073 32.884 31.823 -0.020 0.000 0.992 62 V HN 0.196 nan 8.190 nan 0.000 0.471 63 A N 4.836 127.633 122.820 -0.039 0.000 2.412 63 A HA 0.551 4.823 4.320 -0.080 0.000 0.334 63 A C 0.069 177.636 177.584 -0.028 0.000 1.419 63 A CA -0.443 51.575 52.037 -0.033 0.000 0.930 63 A CB -0.085 18.888 19.000 -0.045 0.000 1.149 63 A HN 0.739 nan 8.150 nan 0.000 0.515 70 Q N 2.804 122.567 119.800 -0.061 0.000 2.135 70 Q HA -0.375 3.917 4.340 -0.080 0.000 0.218 70 Q C 0.800 176.722 176.000 -0.130 0.000 1.058 70 Q CA 2.649 58.397 55.803 -0.091 0.000 0.926 70 Q CB -1.648 27.043 28.738 -0.077 0.000 1.065 70 Q HN 0.743 nan 8.270 nan 0.000 0.433 71 D N 1.009 121.340 120.400 -0.116 0.000 2.242 71 D HA -0.228 4.364 4.640 -0.080 0.000 0.190 71 D C 1.822 178.040 176.300 -0.137 0.000 1.012 71 D CA 1.959 55.879 54.000 -0.133 0.000 0.875 71 D CB -0.406 40.345 40.800 -0.082 0.000 0.922 71 D HN 0.572 nan 8.370 nan 0.000 0.448 72 E N -0.168 119.973 120.200 -0.099 0.000 2.051 72 E HA -0.177 4.125 4.350 -0.080 0.000 0.192 72 E C 2.130 178.664 176.600 -0.111 0.000 0.991 72 E CA 1.042 57.391 56.400 -0.086 0.000 0.799 72 E CB 0.146 29.813 29.700 -0.055 0.000 0.748 72 E HN 0.242 nan 8.360 nan 0.000 0.449 73 Q N 0.003 119.731 119.800 -0.119 0.000 2.050 73 Q HA -0.173 4.118 4.340 -0.080 0.000 0.202 73 Q C 2.441 178.324 176.000 -0.196 0.000 0.980 73 Q CA 1.228 56.953 55.803 -0.131 0.000 0.840 73 Q CB -0.240 28.431 28.738 -0.112 0.000 0.898 73 Q HN 0.423 nan 8.270 nan 0.000 0.424 74 I N 0.995 121.391 120.570 -0.290 0.000 2.226 74 I HA -0.276 3.846 4.170 -0.080 0.000 0.245 74 I C 2.447 178.282 176.117 -0.469 0.000 1.100 74 I CA 1.229 62.224 61.300 -0.507 0.000 1.374 74 I CB -0.387 37.122 38.000 -0.818 0.000 1.057 74 I HN 0.098 nan 8.210 nan 0.000 0.413 75 A N 0.420 123.042 122.820 -0.330 0.000 1.930 75 A HA -0.111 4.161 4.320 -0.080 0.000 0.217 75 A C 2.516 180.011 177.584 -0.148 0.000 1.175 75 A CA 1.694 53.592 52.037 -0.231 0.000 0.627 75 A CB -0.837 18.065 19.000 -0.163 0.000 0.815 75 A HN 0.420 nan 8.150 nan 0.000 0.443 76 A N -0.697 122.052 122.820 -0.119 0.000 1.898 76 A HA -0.190 4.082 4.320 -0.080 0.000 0.216 76 A C 2.126 179.689 177.584 -0.034 0.000 1.181 76 A CA 1.703 53.711 52.037 -0.049 0.000 0.620 76 A CB -0.521 18.447 19.000 -0.054 0.000 0.819 76 A HN 0.628 nan 8.150 nan 0.000 0.442 77 Q N -0.401 119.346 119.800 -0.088 0.000 2.079 77 Q HA -0.082 4.210 4.340 -0.080 0.000 0.200 77 Q C 2.461 178.442 176.000 -0.032 0.000 0.974 77 Q CA 1.695 57.461 55.803 -0.061 0.000 0.840 77 Q CB -0.142 28.538 28.738 -0.096 0.000 0.898 77 Q HN 0.636 nan 8.270 nan 0.000 0.430 78 S N 0.630 116.276 115.700 -0.090 0.000 2.368 78 S HA -0.136 4.286 4.470 -0.080 0.000 0.225 78 S C 2.190 176.793 174.600 0.004 0.000 1.030 78 S CA 1.392 59.572 58.200 -0.032 0.000 0.999 78 S CB -0.430 62.705 63.200 -0.108 0.000 0.844 78 S HN 0.451 nan 8.310 nan 0.000 0.459 79 V N 0.229 120.116 119.914 -0.045 0.000 2.828 79 V HA -0.121 3.951 4.120 -0.080 0.000 0.260 79 V C 1.597 177.788 176.094 0.162 0.000 1.101 79 V CA 1.514 63.808 62.300 -0.010 0.000 1.123 79 V CB -0.991 30.800 31.823 -0.053 0.000 0.704 79 V HN 0.456 nan 8.190 nan 0.000 0.493 80 I N -0.342 120.305 120.570 0.129 0.000 2.685 80 I HA 0.054 4.176 4.170 -0.080 0.000 0.251 80 I C 2.244 178.410 176.117 0.081 0.000 1.102 80 I CA 1.050 62.425 61.300 0.125 0.000 1.442 80 I CB -0.336 37.755 38.000 0.151 0.000 1.194 80 I HN 0.156 nan 8.210 nan 0.000 0.448 81 D N 1.023 121.477 120.400 0.090 0.000 2.162 81 D HA 0.097 4.689 4.640 -0.080 0.000 0.203 81 D C 1.001 177.381 176.300 0.134 0.000 0.967 81 D CA 0.842 54.892 54.000 0.083 0.000 0.840 81 D CB 0.087 40.937 40.800 0.082 0.000 0.972 81 D HN 0.097 nan 8.370 nan 0.000 0.482 82 L N 0.997 122.350 121.223 0.217 0.000 2.439 82 L HA 0.218 4.510 4.340 -0.080 0.000 0.261 82 L C 0.515 177.586 176.870 0.335 0.000 1.153 82 L CA -0.280 54.730 54.840 0.283 0.000 0.808 82 L CB 0.778 43.037 42.059 0.334 0.000 1.126 82 L HN -0.204 nan 8.230 nan 0.000 0.460 83 E N 1.174 121.545 120.200 0.285 0.000 2.146 83 E HA 0.383 4.685 4.350 -0.080 0.000 0.282 83 E C -1.648 175.186 176.600 0.391 0.000 0.989 83 E CA -0.249 56.269 56.400 0.198 0.000 0.799 83 E CB 1.142 30.911 29.700 0.114 0.000 1.088 83 E HN 0.348 nan 8.360 nan 0.000 0.397 84 Y N 0.185 120.561 120.300 0.127 0.000 2.581 84 Y HA 0.352 4.854 4.550 -0.080 0.000 0.337 84 Y C -0.316 175.593 175.900 0.016 0.000 1.108 84 Y CA -1.113 57.022 58.100 0.058 0.000 1.033 84 Y CB 0.949 39.304 38.460 -0.174 0.000 1.318 84 Y HN 0.251 nan 8.280 nan 0.000 0.459 85 D N 1.198 121.661 120.400 0.106 0.000 2.277 85 D HA 0.143 4.734 4.640 -0.080 0.000 0.209 85 D C 0.321 176.666 176.300 0.075 0.000 0.970 85 D CA 1.397 55.422 54.000 0.042 0.000 0.874 85 D CB 0.612 41.454 40.800 0.069 0.000 0.982 85 D HN 0.703 nan 8.370 nan 0.000 0.504 86 C N -0.911 118.483 119.300 0.157 0.000 3.295 86 C HA 0.692 5.104 4.460 -0.080 0.000 0.341 86 C C -1.199 173.885 174.990 0.157 0.000 1.418 86 C CA -1.277 57.837 59.018 0.160 0.000 1.240 86 C CB 0.958 28.756 27.740 0.096 0.000 1.562 86 C HN 0.007 nan 8.230 nan 0.000 0.457 87 I N 1.317 121.960 120.570 0.123 0.000 2.465 87 I HA 0.477 4.599 4.170 -0.080 0.000 0.291 87 I C -0.700 175.462 176.117 0.076 0.000 1.014 87 I CA -0.640 60.699 61.300 0.065 0.000 1.093 87 I CB 1.673 39.717 38.000 0.072 0.000 1.267 87 I HN 0.552 nan 8.210 nan 0.000 0.431 88 I N 5.390 125.998 120.570 0.065 0.000 2.291 88 I HA 0.191 4.313 4.170 -0.080 0.000 0.290 88 I C -0.057 176.104 176.117 0.072 0.000 1.050 88 I CA -0.284 61.066 61.300 0.083 0.000 1.245 88 I CB 0.626 38.687 38.000 0.101 0.000 1.405 88 I HN 0.480 nan 8.210 nan 0.000 0.478 89 N N 6.772 125.521 118.700 0.081 0.000 2.462 89 N HA 0.224 4.916 4.740 -0.080 0.000 0.242 89 N C -0.885 174.672 175.510 0.079 0.000 1.010 89 N CA -0.325 52.764 53.050 0.066 0.000 0.939 89 N CB 1.078 39.606 38.487 0.068 0.000 1.127 89 N HN 0.266 nan 8.380 nan 0.000 0.509 90 V N 5.505 125.464 119.914 0.075 0.000 2.408 90 V HA 0.297 4.368 4.120 -0.080 0.000 0.267 90 V C 0.734 176.904 176.094 0.126 0.000 1.047 90 V CA -0.420 61.938 62.300 0.096 0.000 0.937 90 V CB 0.004 31.883 31.823 0.093 0.000 0.999 90 V HN 0.554 nan 8.190 nan 0.000 0.472 91 I N 3.703 124.365 120.570 0.155 0.000 2.498 91 I HA 0.367 4.489 4.170 -0.080 0.000 0.301 91 I C -0.141 176.110 176.117 0.224 0.000 0.984 91 I CA -0.520 60.922 61.300 0.236 0.000 1.204 91 I CB 1.897 39.998 38.000 0.169 0.000 1.362 91 I HN 0.514 nan 8.210 nan 0.000 0.471 92 D N 4.502 125.065 120.400 0.271 0.000 2.359 92 D HA 0.293 4.884 4.640 -0.080 0.000 0.230 92 D C 0.760 177.034 176.300 -0.045 0.000 1.118 92 D CA -0.347 53.703 54.000 0.082 0.000 0.844 92 D CB 1.907 42.759 40.800 0.087 0.000 1.059 92 D HN 0.631 nan 8.370 nan 0.000 0.493 93 A N 3.232 126.046 122.820 -0.011 0.000 2.131 93 A HA -0.170 4.101 4.320 -0.080 0.000 0.220 93 A C 2.110 179.619 177.584 -0.125 0.000 1.158 93 A CA 0.943 52.956 52.037 -0.041 0.000 0.665 93 A CB -0.534 18.462 19.000 -0.007 0.000 0.795 93 A HN 0.758 nan 8.150 nan 0.000 0.460 94 C N -1.713 117.465 119.300 -0.203 0.000 2.500 94 C HA 0.126 4.538 4.460 -0.080 0.000 0.273 94 C C 0.720 175.163 174.990 -0.913 0.000 1.428 94 C CA 0.369 59.109 59.018 -0.463 0.000 1.766 94 C CB -1.649 25.826 27.740 -0.441 0.000 1.817 94 C HN 0.716 nan 8.230 nan 0.000 0.543 95 H N -1.356 117.587 119.070 -0.212 0.000 2.823 95 H HA 0.191 4.696 4.556 -0.084 0.000 0.222 95 H C 0.769 175.952 175.328 -0.242 0.000 1.414 95 H CA -0.403 55.496 56.048 -0.248 0.000 1.289 95 H CB 0.013 29.558 29.762 -0.362 0.000 1.970 95 H HN -0.008 nan 8.280 nan 0.000 0.517 96 L N 0.849 122.038 121.223 -0.057 0.000 1.989 96 L HA -0.143 4.149 4.340 -0.080 0.000 0.211 96 L C 2.300 179.230 176.870 0.100 0.000 1.071 96 L CA 2.112 56.963 54.840 0.019 0.000 0.749 96 L CB -0.165 41.900 42.059 0.010 0.000 0.890 96 L HN 0.572 nan 8.230 nan 0.000 0.431 97 E N -0.983 119.282 120.200 0.108 0.000 2.077 97 E HA -0.309 3.992 4.350 -0.080 0.000 0.193 97 E C 2.364 179.103 176.600 0.231 0.000 0.989 97 E CA 1.188 57.678 56.400 0.150 0.000 0.800 97 E CB -0.082 29.713 29.700 0.158 0.000 0.746 97 E HN 0.376 nan 8.360 nan 0.000 0.452 98 R N -0.359 120.293 120.500 0.254 0.000 2.073 98 R HA -0.146 4.145 4.340 -0.080 0.000 0.234 98 R C 2.122 178.723 176.300 0.501 0.000 1.134 98 R CA 1.937 58.251 56.100 0.357 0.000 0.952 98 R CB -0.366 30.108 30.300 0.291 0.000 0.850 98 R HN 0.257 nan 8.270 nan 0.000 0.433 99 H N -0.216 118.981 119.070 0.212 0.000 2.495 99 H HA 0.043 4.547 4.556 -0.086 0.000 0.287 99 H C 1.553 176.952 175.328 0.118 0.000 1.033 99 H CA 1.008 57.156 56.048 0.168 0.000 1.307 99 H CB -0.045 29.796 29.762 0.131 0.000 1.401 99 H HN 0.182 nan 8.280 nan 0.000 0.555 100 L N -0.764 120.601 121.223 0.238 0.000 2.376 100 L HA -0.163 4.129 4.340 -0.080 0.000 0.219 100 L C 1.837 178.737 176.870 0.049 0.000 1.133 100 L CA 0.512 55.411 54.840 0.100 0.000 0.816 100 L CB -0.290 41.818 42.059 0.081 0.000 0.933 100 L HN 0.260 nan 8.230 nan 0.000 0.449 101 Y N 0.349 120.655 120.300 0.009 0.000 2.128 101 Y HA -0.328 4.184 4.550 -0.062 0.000 0.284 101 Y C 2.347 178.120 175.900 -0.212 0.000 1.154 101 Y CA 1.882 59.928 58.100 -0.090 0.000 1.149 101 Y CB 0.007 38.406 38.460 -0.101 0.000 0.976 101 Y HN 0.107 nan 8.280 nan 0.000 0.505 102 L N -0.517 120.658 121.223 -0.081 0.000 2.056 102 L HA -0.165 4.126 4.340 -0.080 0.000 0.207 102 L C 2.189 178.932 176.870 -0.212 0.000 1.078 102 L CA 2.523 57.271 54.840 -0.154 0.000 0.749 102 L CB -1.248 40.739 42.059 -0.121 0.000 0.901 102 L HN 0.224 nan 8.230 nan 0.000 0.433 103 T N -1.029 113.382 114.554 -0.239 0.000 2.635 103 T HA -0.268 4.033 4.350 -0.080 0.000 0.267 103 T C 2.028 176.235 174.700 -0.822 0.000 1.040 103 T CA 1.796 63.626 62.100 -0.450 0.000 1.156 103 T CB -0.741 67.893 68.868 -0.391 0.000 0.863 103 T HN 0.449 nan 8.240 nan 0.000 0.430 104 S N 0.946 116.270 115.700 -0.628 0.000 2.393 104 S HA -0.294 4.128 4.470 -0.080 0.000 0.235 104 S C 2.210 176.597 174.600 -0.355 0.000 1.061 104 S CA 2.033 59.927 58.200 -0.511 0.000 1.129 104 S CB -0.429 62.545 63.200 -0.377 0.000 1.011 104 S HN 0.627 nan 8.310 nan 0.000 0.436 105 Q N -0.095 119.544 119.800 -0.269 0.000 2.172 105 Q HA 0.078 4.369 4.340 -0.080 0.000 0.200 105 Q C 2.295 178.335 176.000 0.068 0.000 0.964 105 Q CA 1.020 56.768 55.803 -0.091 0.000 0.855 105 Q CB -0.199 28.478 28.738 -0.102 0.000 0.918 105 Q HN 0.513 nan 8.270 nan 0.000 0.444 106 L N -0.406 120.796 121.223 -0.035 0.000 2.093 106 L HA -0.124 4.168 4.340 -0.080 0.000 0.208 106 L C 1.850 178.847 176.870 0.211 0.000 1.085 106 L CA 0.621 55.500 54.840 0.065 0.000 0.755 106 L CB -0.387 41.674 42.059 0.003 0.000 0.904 106 L HN 0.192 nan 8.230 nan 0.000 0.435 107 F N 0.821 120.792 119.950 0.035 0.000 2.373 107 F HA -0.168 4.313 4.527 -0.077 0.000 0.300 107 F C 2.184 177.984 175.800 -0.000 0.000 1.080 107 F CA 0.736 58.740 58.000 0.008 0.000 1.417 107 F CB -0.876 38.117 39.000 -0.013 0.000 1.070 107 F HN 0.263 nan 8.300 nan 0.000 0.546 108 E N -0.349 120.007 120.200 0.260 0.000 2.489 108 E HA 0.033 4.335 4.350 -0.080 0.000 0.193 108 E C 1.924 178.686 176.600 0.271 0.000 1.057 108 E CA -0.025 56.511 56.400 0.227 0.000 0.866 108 E CB -0.090 29.823 29.700 0.356 0.000 0.916 108 E HN 0.390 nan 8.360 nan 0.000 0.500 109 L N -0.167 121.134 121.223 0.130 0.000 2.418 109 L HA 0.102 4.394 4.340 -0.080 0.000 0.218 109 L C 1.458 178.338 176.870 0.018 0.000 1.125 109 L CA 0.504 55.305 54.840 -0.066 0.000 0.835 109 L CB -0.018 41.964 42.059 -0.129 0.000 0.953 109 L HN 0.296 nan 8.230 nan 0.000 0.454 110 G N 0.287 109.106 108.800 0.033 0.000 2.147 110 G HA2 -0.228 3.683 3.960 -0.080 0.000 0.244 110 G HA3 -0.228 3.683 3.960 -0.080 0.000 0.244 110 G C 0.110 175.010 174.900 -0.001 0.000 1.005 110 G CA 0.027 45.129 45.100 0.003 0.000 0.713 110 G HN 0.169 nan 8.290 nan 0.000 0.515 111 K N 0.069 120.483 120.400 0.024 0.000 2.156 111 K HA 0.545 4.816 4.320 -0.080 0.000 0.250 111 K C -2.570 174.058 176.600 0.047 0.000 0.955 111 K CA -2.356 53.946 56.287 0.026 0.000 0.855 111 K CB 1.238 33.790 32.500 0.087 0.000 1.101 111 K HN -0.029 nan 8.250 nan 0.000 0.434 112 P HA 0.040 nan 4.420 nan 0.000 0.264 112 P C -0.759 176.590 177.300 0.081 0.000 1.193 112 P CA -0.088 63.035 63.100 0.040 0.000 0.763 112 P CB 0.424 32.148 31.700 0.040 0.000 0.810 113 V N 4.389 124.349 119.914 0.076 0.000 2.638 113 V HA 0.482 4.554 4.120 -0.080 0.000 0.306 113 V C -0.228 175.934 176.094 0.113 0.000 1.052 113 V CA -0.781 61.601 62.300 0.136 0.000 0.885 113 V CB 2.389 34.378 31.823 0.277 0.000 0.999 113 V HN 0.395 nan 8.190 nan 0.000 0.424 114 V N 5.738 125.723 119.914 0.118 0.000 2.588 114 V HA 0.695 4.767 4.120 -0.080 0.000 0.304 114 V C -0.717 175.449 176.094 0.119 0.000 1.042 114 V CA -0.351 62.012 62.300 0.106 0.000 0.877 114 V CB 2.157 34.030 31.823 0.082 0.000 0.996 114 V HN 0.631 nan 8.190 nan 0.000 0.425 115 V N 6.746 126.736 119.914 0.126 0.000 2.432 115 V HA 0.682 4.754 4.120 -0.080 0.000 0.275 115 V C 0.780 176.931 176.094 0.096 0.000 1.043 115 V CA 0.281 62.654 62.300 0.121 0.000 0.925 115 V CB 1.390 33.295 31.823 0.137 0.000 0.985 115 V HN 1.180 nan 8.190 nan 0.000 0.466 116 A N 6.146 129.021 122.820 0.091 0.000 2.280 116 A HA 0.628 4.900 4.320 -0.080 0.000 0.320 116 A C -0.649 176.988 177.584 0.088 0.000 1.366 116 A CA -0.427 51.659 52.037 0.081 0.000 0.938 116 A CB 0.241 19.289 19.000 0.079 0.000 1.157 116 A HN 0.736 nan 8.150 nan 0.000 0.536 117 L N 3.318 124.588 121.223 0.079 0.000 2.295 117 L HA 0.317 4.609 4.340 -0.080 0.000 0.288 117 L C 0.022 176.938 176.870 0.077 0.000 1.079 117 L CA 0.129 55.016 54.840 0.078 0.000 0.830 117 L CB -0.011 42.086 42.059 0.064 0.000 1.200 117 L HN 0.779 nan 8.230 nan 0.000 0.438 118 N N 4.379 123.134 118.700 0.091 0.000 2.485 118 N HA 0.508 5.200 4.740 -0.080 0.000 0.280 118 N C -0.037 175.534 175.510 0.102 0.000 1.205 118 N CA -0.387 52.726 53.050 0.106 0.000 0.959 118 N CB 0.981 39.539 38.487 0.119 0.000 1.206 118 N HN 0.468 nan 8.380 nan 0.000 0.545 119 M N 0.774 120.462 119.600 0.147 0.000 2.360 119 M HA -0.196 4.236 4.480 -0.080 0.000 0.202 119 M C 0.104 176.465 176.300 0.101 0.000 0.390 119 M CA 0.389 55.771 55.300 0.136 0.000 0.470 119 M CB -1.812 30.817 32.600 0.048 0.000 1.637 119 M HN 0.614 nan 8.290 nan 0.000 0.885 120 M N 0.142 119.803 119.600 0.101 0.000 2.358 120 M HA -0.133 4.299 4.480 -0.080 0.000 0.264 120 M C 1.822 178.165 176.300 0.071 0.000 1.064 120 M CA 2.203 57.541 55.300 0.065 0.000 1.093 120 M CB -0.747 31.882 32.600 0.049 0.000 1.401 120 M HN 0.559 nan 8.290 nan 0.000 0.440 121 D N 0.893 121.356 120.400 0.106 0.000 2.085 121 D HA -0.127 4.465 4.640 -0.080 0.000 0.199 121 D C 1.841 178.208 176.300 0.111 0.000 0.981 121 D CA 0.965 55.028 54.000 0.105 0.000 0.834 121 D CB -0.749 40.128 40.800 0.130 0.000 0.992 121 D HN 0.221 nan 8.370 nan 0.000 0.457 122 I N 1.863 122.494 120.570 0.102 0.000 2.335 122 I HA -0.185 3.936 4.170 -0.080 0.000 0.251 122 I C 2.655 178.828 176.117 0.094 0.000 1.129 122 I CA 0.740 62.100 61.300 0.099 0.000 1.402 122 I CB -1.629 36.397 38.000 0.042 0.000 1.069 122 I HN 0.056 nan 8.210 nan 0.000 0.424 123 A N 0.759 123.607 122.820 0.048 0.000 1.851 123 A HA -0.259 4.012 4.320 -0.080 0.000 0.216 123 A C 2.435 180.029 177.584 0.017 0.000 1.195 123 A CA 2.036 54.079 52.037 0.009 0.000 0.622 123 A CB -0.785 18.218 19.000 0.005 0.000 0.831 123 A HN 0.512 nan 8.150 nan 0.000 0.444 124 E N -1.255 118.970 120.200 0.041 0.000 2.150 124 E HA -0.266 4.035 4.350 -0.080 0.000 0.193 124 E C 1.848 178.472 176.600 0.040 0.000 0.985 124 E CA 1.306 57.725 56.400 0.032 0.000 0.814 124 E CB -0.264 29.460 29.700 0.039 0.000 0.752 124 E HN 0.820 nan 8.360 nan 0.000 0.466 125 H N 0.701 119.771 119.070 -0.000 0.000 2.387 125 H HA -0.025 4.482 4.556 -0.082 0.000 0.299 125 H C 1.571 176.895 175.328 -0.008 0.000 1.099 125 H CA 1.860 57.908 56.048 0.000 0.000 1.315 125 H CB 0.125 29.890 29.762 0.006 0.000 1.380 125 H HN 0.001 nan 8.280 nan 0.000 0.513 126 R N -0.738 119.678 120.500 -0.141 0.000 2.317 126 R HA 0.158 4.449 4.340 -0.080 0.000 0.208 126 R C 0.855 177.077 176.300 -0.130 0.000 0.914 126 R CA 0.476 56.468 56.100 -0.180 0.000 1.060 126 R CB 0.538 30.796 30.300 -0.070 0.000 1.015 126 R HN 0.551 nan 8.270 nan 0.000 0.498 127 G N 1.669 110.409 108.800 -0.101 0.000 2.147 127 G HA2 -0.263 3.649 3.960 -0.080 0.000 0.244 127 G HA3 -0.263 3.649 3.960 -0.080 0.000 0.244 127 G C 0.083 174.954 174.900 -0.049 0.000 1.005 127 G CA -0.195 44.863 45.100 -0.069 0.000 0.713 127 G HN 0.259 nan 8.290 nan 0.000 0.515 128 I N 2.172 122.714 120.570 -0.046 0.000 2.304 128 I HA 0.425 4.547 4.170 -0.080 0.000 0.291 128 I C 0.729 176.831 176.117 -0.025 0.000 1.018 128 I CA -0.214 61.062 61.300 -0.040 0.000 1.260 128 I CB 1.460 39.428 38.000 -0.054 0.000 1.390 128 I HN 0.300 nan 8.210 nan 0.000 0.475 129 S N 7.115 122.803 115.700 -0.021 0.000 2.454 129 S HA 0.749 5.170 4.470 -0.080 0.000 0.306 129 S C -0.666 173.927 174.600 -0.011 0.000 1.100 129 S CA -0.763 57.430 58.200 -0.012 0.000 1.087 129 S CB 1.756 64.950 63.200 -0.010 0.000 1.019 129 S HN 0.448 nan 8.310 nan 0.000 0.480 130 I N 2.070 122.636 120.570 -0.006 0.000 2.493 130 I HA 0.331 4.453 4.170 -0.080 0.000 0.298 130 I C -0.523 175.595 176.117 0.002 0.000 0.998 130 I CA -0.599 60.699 61.300 -0.002 0.000 1.137 130 I CB 1.774 39.775 38.000 0.002 0.000 1.310 130 I HN 0.656 nan 8.210 nan 0.000 0.445 131 D N 4.253 124.654 120.400 0.001 0.000 2.479 131 D HA 0.125 4.717 4.640 -0.080 0.000 0.218 131 D C 0.977 177.282 176.300 0.009 0.000 1.131 131 D CA -0.014 53.988 54.000 0.003 0.000 0.916 131 D CB 1.002 41.802 40.800 -0.001 0.000 1.022 131 D HN 0.500 nan 8.370 nan 0.000 0.515 132 T N 2.530 117.091 114.554 0.013 0.000 2.699 132 T HA -0.178 4.124 4.350 -0.080 0.000 0.268 132 T C 1.541 176.253 174.700 0.020 0.000 1.036 132 T CA 1.313 63.425 62.100 0.020 0.000 1.147 132 T CB 0.182 69.062 68.868 0.020 0.000 0.862 132 T HN 0.486 nan 8.240 nan 0.000 0.446 133 E N 0.312 120.520 120.200 0.014 0.000 2.072 133 E HA -0.078 4.224 4.350 -0.080 0.000 0.190 133 E C 2.310 178.916 176.600 0.010 0.000 0.982 133 E CA 0.829 57.235 56.400 0.011 0.000 0.803 133 E CB -0.056 29.648 29.700 0.007 0.000 0.755 133 E HN 0.333 nan 8.360 nan 0.000 0.453 134 K N 0.674 121.079 120.400 0.008 0.000 2.074 134 K HA -0.212 4.059 4.320 -0.080 0.000 0.209 134 K C 2.114 178.722 176.600 0.013 0.000 1.048 134 K CA 0.955 57.246 56.287 0.007 0.000 0.926 134 K CB -0.120 32.381 32.500 0.002 0.000 0.713 134 K HN 0.007 nan 8.250 nan 0.000 0.444 135 L N 1.619 122.854 121.223 0.020 0.000 2.046 135 L HA -0.170 4.122 4.340 -0.080 0.000 0.208 135 L C 2.006 178.902 176.870 0.042 0.000 1.077 135 L CA 1.847 56.708 54.840 0.035 0.000 0.747 135 L CB -0.574 41.510 42.059 0.041 0.000 0.896 135 L HN 0.245 nan 8.230 nan 0.000 0.432 136 E N -0.769 119.451 120.200 0.033 0.000 2.033 136 E HA -0.250 4.052 4.350 -0.080 0.000 0.199 136 E C 2.178 178.783 176.600 0.010 0.000 1.011 136 E CA 2.171 58.586 56.400 0.024 0.000 0.815 136 E CB -0.141 29.570 29.700 0.017 0.000 0.755 136 E HN 0.684 nan 8.360 nan 0.000 0.451 137 S N 0.077 115.780 115.700 0.005 0.000 2.382 137 S HA -0.163 4.259 4.470 -0.080 0.000 0.228 137 S C 1.913 176.513 174.600 0.000 0.000 1.027 137 S CA 0.820 59.018 58.200 -0.003 0.000 0.991 137 S CB -0.301 62.897 63.200 -0.003 0.000 0.823 137 S HN 0.106 nan 8.310 nan 0.000 0.469 138 L N 1.450 122.681 121.223 0.013 0.000 2.027 138 L HA 0.165 4.457 4.340 -0.080 0.000 0.206 138 L C 2.333 179.229 176.870 0.043 0.000 1.074 138 L CA 1.397 56.251 54.840 0.023 0.000 0.745 138 L CB -0.991 41.083 42.059 0.026 0.000 0.898 138 L HN 0.327 nan 8.230 nan 0.000 0.433 139 L N -1.065 120.198 121.223 0.067 0.000 2.313 139 L HA 0.056 4.347 4.340 -0.080 0.000 0.214 139 L C 1.421 178.265 176.870 -0.044 0.000 1.119 139 L CA 0.733 55.649 54.840 0.127 0.000 0.809 139 L CB -0.734 41.462 42.059 0.228 0.000 0.933 139 L HN 0.557 nan 8.230 nan 0.000 0.449 140 G N 0.605 109.364 108.800 -0.068 0.000 2.198 140 G HA2 -0.296 3.616 3.960 -0.080 0.000 0.260 140 G HA3 -0.296 3.616 3.960 -0.080 0.000 0.260 140 G C 0.115 174.899 174.900 -0.194 0.000 1.025 140 G CA 0.275 45.294 45.100 -0.134 0.000 0.769 140 G HN 0.530 nan 8.290 nan 0.000 0.507 141 C N -2.377 116.846 119.300 -0.127 0.000 3.291 141 C HA 0.874 5.286 4.460 -0.080 0.000 0.316 141 C C 0.665 175.654 174.990 -0.003 0.000 1.391 141 C CA -0.271 58.694 59.018 -0.088 0.000 1.394 141 C CB 1.403 29.068 27.740 -0.124 0.000 1.744 141 C HN 0.796 nan 8.230 nan 0.000 0.461 142 S N 0.539 116.249 115.700 0.017 0.000 2.533 142 S HA 0.482 4.904 4.470 -0.080 0.000 0.282 142 S C -0.238 174.398 174.600 0.061 0.000 1.304 142 S CA -0.273 57.950 58.200 0.039 0.000 1.063 142 S CB 0.545 63.773 63.200 0.048 0.000 0.881 142 S HN 0.761 nan 8.310 nan 0.000 0.493 143 V N 5.305 125.253 119.914 0.057 0.000 2.443 143 V HA 0.380 4.452 4.120 -0.080 0.000 0.293 143 V C -0.569 175.557 176.094 0.052 0.000 1.021 143 V CA -0.572 61.767 62.300 0.065 0.000 0.848 143 V CB 1.331 33.193 31.823 0.065 0.000 0.998 143 V HN 0.716 nan 8.190 nan 0.000 0.424 144 I N 6.884 127.487 120.570 0.055 0.000 2.359 144 I HA 0.388 4.510 4.170 -0.080 0.000 0.284 144 I C -2.566 173.577 176.117 0.044 0.000 1.018 144 I CA -2.431 58.896 61.300 0.045 0.000 1.173 144 I CB 1.901 39.927 38.000 0.043 0.000 1.326 144 I HN 0.357 nan 8.210 nan 0.000 0.462 145 P HA 0.307 nan 4.420 nan 0.000 0.271 145 P C -0.424 176.895 177.300 0.031 0.000 1.226 145 P CA 0.129 63.251 63.100 0.036 0.000 0.765 145 P CB 0.580 32.297 31.700 0.028 0.000 0.835 146 I N -0.372 120.222 120.570 0.040 0.000 3.074 146 I HA 0.555 4.677 4.170 -0.080 0.000 0.310 146 I C -1.190 174.954 176.117 0.045 0.000 1.153 146 I CA -1.297 60.022 61.300 0.031 0.000 0.993 146 I CB 2.658 40.679 38.000 0.035 0.000 1.237 146 I HN 0.110 nan 8.210 nan 0.000 0.443 147 Q N 3.072 122.873 119.800 0.002 0.000 2.771 147 Q HA 0.486 4.778 4.340 -0.080 0.000 0.247 147 Q C 0.467 176.403 176.000 -0.106 0.000 0.986 147 Q CA -0.461 55.319 55.803 -0.038 0.000 0.713 147 Q CB 1.929 30.534 28.738 -0.222 0.000 1.241 147 Q HN 0.871 nan 8.270 nan 0.000 0.488 148 A N 2.097 124.978 122.820 0.101 0.000 1.892 148 A HA -0.273 3.999 4.320 -0.080 0.000 0.218 148 A C 1.779 179.404 177.584 0.068 0.000 1.188 148 A CA 2.108 54.197 52.037 0.086 0.000 0.631 148 A CB -0.726 18.355 19.000 0.134 0.000 0.822 148 A HN 0.864 nan 8.150 nan 0.000 0.447 149 H N -0.477 118.600 119.070 0.011 0.000 2.489 149 H HA -0.044 4.465 4.556 -0.079 0.000 0.295 149 H C 1.014 176.342 175.328 -0.000 0.000 1.082 149 H CA 1.648 57.701 56.048 0.008 0.000 1.295 149 H CB -0.383 29.386 29.762 0.012 0.000 1.380 149 H HN 0.563 nan 8.280 nan 0.000 0.548 150 K N -0.222 119.973 120.400 -0.341 0.000 2.402 150 K HA 0.099 4.370 4.320 -0.080 0.000 0.204 150 K C 0.324 176.836 176.600 -0.148 0.000 1.056 150 K CA -0.049 56.094 56.287 -0.239 0.000 1.069 150 K CB 0.768 33.066 32.500 -0.336 0.000 0.888 150 K HN 0.140 nan 8.250 nan 0.000 0.546 151 N N 0.900 119.528 118.700 -0.119 0.000 2.863 151 N HA -0.190 4.502 4.740 -0.080 0.000 0.245 151 N C -0.758 174.705 175.510 -0.079 0.000 1.001 151 N CA 0.439 53.440 53.050 -0.083 0.000 0.901 151 N CB -0.558 37.888 38.487 -0.069 0.000 1.124 151 N HN 0.070 nan 8.380 nan 0.000 0.582 152 I N 1.419 121.932 120.570 -0.096 0.000 2.517 152 I HA 0.181 4.303 4.170 -0.080 0.000 0.285 152 I C 1.708 177.797 176.117 -0.047 0.000 1.106 152 I CA 1.670 62.927 61.300 -0.070 0.000 1.402 152 I CB 0.467 38.420 38.000 -0.079 0.000 1.399 152 I HN 0.320 nan 8.210 nan 0.000 0.535 153 G N 5.134 113.913 108.800 -0.035 0.000 2.175 153 G HA2 -0.236 3.676 3.960 -0.080 0.000 0.244 153 G HA3 -0.236 3.676 3.960 -0.080 0.000 0.244 153 G C 1.031 175.916 174.900 -0.025 0.000 0.982 153 G CA 0.095 45.183 45.100 -0.021 0.000 0.641 153 G HN 0.447 nan 8.290 nan 0.000 0.527 154 I N 1.867 122.411 120.570 -0.044 0.000 2.252 154 I HA -0.057 4.065 4.170 -0.080 0.000 0.245 154 I C 0.617 176.694 176.117 -0.067 0.000 1.102 154 I CA 1.761 63.022 61.300 -0.067 0.000 1.385 154 I CB -2.107 35.833 38.000 -0.100 0.000 1.064 154 I HN 0.181 nan 8.210 nan 0.000 0.414 155 P HA -0.109 nan 4.420 nan 0.000 0.216 155 P C 1.647 178.933 177.300 -0.023 0.000 1.153 155 P CA 1.893 64.969 63.100 -0.041 0.000 0.848 155 P CB 0.026 31.709 31.700 -0.029 0.000 0.787 156 A N 0.001 122.812 122.820 -0.014 0.000 1.908 156 A HA -0.178 4.094 4.320 -0.080 0.000 0.218 156 A C 2.230 179.817 177.584 0.005 0.000 1.181 156 A CA 1.715 53.752 52.037 0.000 0.000 0.627 156 A CB -1.637 17.366 19.000 0.006 0.000 0.818 156 A HN 0.204 nan 8.150 nan 0.000 0.445 157 L N -0.284 120.940 121.223 0.002 0.000 2.093 157 L HA -0.154 4.138 4.340 -0.080 0.000 0.208 157 L C 2.400 179.283 176.870 0.020 0.000 1.085 157 L CA 2.179 57.028 54.840 0.015 0.000 0.755 157 L CB -0.702 41.365 42.059 0.012 0.000 0.904 157 L HN 0.493 nan 8.230 nan 0.000 0.435 158 Q N -0.885 118.917 119.800 0.003 0.000 2.061 158 Q HA -0.236 4.056 4.340 -0.080 0.000 0.204 158 Q C 2.163 178.171 176.000 0.013 0.000 0.984 158 Q CA 1.752 57.582 55.803 0.046 0.000 0.846 158 Q CB -0.245 28.500 28.738 0.012 0.000 0.902 158 Q HN 0.576 nan 8.270 nan 0.000 0.421 159 Q N -0.125 119.658 119.800 -0.028 0.000 2.170 159 Q HA -0.096 4.196 4.340 -0.080 0.000 0.203 159 Q C 2.105 178.001 176.000 -0.173 0.000 0.976 159 Q CA 1.045 56.789 55.803 -0.098 0.000 0.858 159 Q CB -0.380 28.335 28.738 -0.039 0.000 0.907 159 Q HN 0.202 nan 8.270 nan 0.000 0.433 160 S N 0.288 115.957 115.700 -0.051 0.000 2.383 160 S HA -0.020 4.401 4.470 -0.080 0.000 0.227 160 S C 1.994 176.575 174.600 -0.032 0.000 1.026 160 S CA 0.343 58.541 58.200 -0.003 0.000 0.981 160 S CB -0.082 63.144 63.200 0.044 0.000 0.818 160 S HN 0.275 nan 8.310 nan 0.000 0.472 161 L N 1.105 122.317 121.223 -0.019 0.000 2.043 161 L HA -0.143 4.149 4.340 -0.080 0.000 0.212 161 L C 2.228 179.053 176.870 -0.076 0.000 1.075 161 L CA 1.277 56.117 54.840 0.002 0.000 0.752 161 L CB -0.458 41.645 42.059 0.074 0.000 0.891 161 L HN 0.358 nan 8.230 nan 0.000 0.432 162 L N -0.971 120.123 121.223 -0.216 0.000 2.349 162 L HA -0.227 4.065 4.340 -0.080 0.000 0.220 162 L C 1.610 178.296 176.870 -0.307 0.000 1.130 162 L CA 0.680 55.315 54.840 -0.341 0.000 0.791 162 L CB -0.502 41.257 42.059 -0.500 0.000 0.918 162 L HN 0.455 nan 8.230 nan 0.000 0.444 163 H N -2.719 116.341 119.070 -0.016 0.000 2.592 163 H HA 0.142 4.649 4.556 -0.081 0.000 0.279 163 H C 0.447 175.777 175.328 0.003 0.000 1.089 163 H CA -0.589 55.454 56.048 -0.009 0.000 1.150 163 H CB -0.282 29.474 29.762 -0.010 0.000 1.575 163 H HN 0.117 nan 8.280 nan 0.000 0.547 164 C N 2.024 121.373 119.300 0.081 0.000 2.773 164 C HA 0.183 4.595 4.460 -0.080 0.000 0.442 164 C C 1.823 176.847 174.990 0.057 0.000 1.028 164 C CA 0.289 59.347 59.018 0.066 0.000 1.164 164 C CB -1.990 25.785 27.740 0.058 0.000 1.593 164 C HN 0.520 nan 8.230 nan 0.000 0.557 165 S N 0.995 116.727 115.700 0.054 0.000 2.811 165 S HA 0.093 4.515 4.470 -0.080 0.000 0.237 165 S C 0.711 175.320 174.600 0.015 0.000 1.038 165 S CA 0.118 58.342 58.200 0.040 0.000 0.881 165 S CB -0.017 63.211 63.200 0.047 0.000 0.815 165 S HN 0.884 nan 8.310 nan 0.000 0.582 166 Q N 2.790 122.591 119.800 0.002 0.000 2.259 166 Q HA 0.302 4.594 4.340 -0.080 0.000 0.246 166 Q C -0.817 175.162 176.000 -0.034 0.000 0.920 166 Q CA -0.545 55.247 55.803 -0.020 0.000 0.895 166 Q CB 0.638 29.358 28.738 -0.030 0.000 1.220 166 Q HN 0.448 nan 8.270 nan 0.000 0.439 167 K N 1.559 121.932 120.400 -0.045 0.000 2.138 167 K HA 0.414 4.685 4.320 -0.080 0.000 0.251 167 K C -0.107 176.424 176.600 -0.116 0.000 1.015 167 K CA -0.736 55.514 56.287 -0.062 0.000 0.917 167 K CB 0.488 32.958 32.500 -0.051 0.000 1.021 167 K HN 0.449 nan 8.250 nan 0.000 0.485 168 I N 1.653 122.121 120.570 -0.170 0.000 2.336 168 I HA 0.191 4.313 4.170 -0.080 0.000 0.292 168 I C 0.285 176.252 176.117 -0.249 0.000 0.991 168 I CA -0.870 60.240 61.300 -0.318 0.000 1.227 168 I CB 1.052 38.631 38.000 -0.702 0.000 1.366 168 I HN 0.670 nan 8.210 nan 0.000 0.466 169 K N 7.056 127.331 120.400 -0.209 0.000 2.484 169 K HA 0.098 4.369 4.320 -0.080 0.000 0.280 169 K C -2.149 174.380 176.600 -0.119 0.000 1.013 169 K CA -1.056 55.142 56.287 -0.148 0.000 1.029 169 K CB 0.262 32.701 32.500 -0.102 0.000 0.902 169 K HN 0.315 nan 8.250 nan 0.000 0.481 170 P HA -0.070 nan 4.420 nan 0.000 0.267 170 P C -0.369 176.975 177.300 0.073 0.000 1.200 170 P CA 0.140 63.250 63.100 0.017 0.000 0.772 170 P CB 0.397 32.019 31.700 -0.130 0.000 0.855 171 L N 2.181 123.498 121.223 0.156 0.000 2.485 171 L HA 0.005 4.297 4.340 -0.080 0.000 0.275 171 L C 0.918 177.838 176.870 0.084 0.000 1.207 171 L CA -0.181 54.729 54.840 0.116 0.000 0.855 171 L CB -0.223 41.906 42.059 0.116 0.000 1.114 171 L HN 0.321 nan 8.230 nan 0.000 0.485 172 K N 4.366 124.803 120.400 0.061 0.000 2.278 172 K HA 0.381 4.652 4.320 -0.080 0.000 0.289 172 K C -0.649 175.981 176.600 0.050 0.000 1.080 172 K CA 0.073 56.395 56.287 0.057 0.000 0.934 172 K CB -0.130 32.395 32.500 0.041 0.000 1.093 172 K HN 0.356 nan 8.250 nan 0.000 0.459 173 L N 1.514 122.770 121.223 0.055 0.000 2.418 173 L HA 0.230 4.521 4.340 -0.080 0.000 0.265 173 L C 0.463 177.355 176.870 0.037 0.000 1.143 173 L CA -0.677 54.188 54.840 0.041 0.000 0.809 173 L CB 1.375 43.455 42.059 0.034 0.000 1.124 173 L HN 0.690 nan 8.230 nan 0.000 0.456 174 S N 3.452 119.172 115.700 0.035 0.000 2.461 174 S HA 0.614 5.036 4.470 -0.080 0.000 0.322 174 S C -0.639 173.978 174.600 0.029 0.000 1.063 174 S CA -0.684 57.534 58.200 0.031 0.000 1.120 174 S CB 0.128 63.347 63.200 0.032 0.000 0.968 174 S HN 0.462 nan 8.310 nan 0.000 0.467 175 L N 3.204 124.439 121.223 0.020 0.000 2.286 175 L HA 0.618 4.910 4.340 -0.080 0.000 0.265 175 L C 0.729 177.605 176.870 0.010 0.000 1.012 175 L CA -1.069 53.780 54.840 0.014 0.000 0.818 175 L CB 2.051 44.111 42.059 0.002 0.000 1.337 175 L HN 0.771 nan 8.230 nan 0.000 0.438 176 S N -0.568 115.136 115.700 0.007 0.000 2.600 176 S HA 0.172 4.593 4.470 -0.080 0.000 0.265 176 S C 0.937 175.537 174.600 -0.000 0.000 1.325 176 S CA -0.746 57.457 58.200 0.005 0.000 1.002 176 S CB 1.405 64.607 63.200 0.004 0.000 0.921 176 S HN 0.334 nan 8.310 nan 0.000 0.554 177 V N 2.145 122.059 119.914 -0.000 0.000 2.261 177 V HA -0.164 3.907 4.120 -0.080 0.000 0.246 177 V C 3.026 179.115 176.094 -0.007 0.000 1.047 177 V CA 2.438 64.736 62.300 -0.003 0.000 1.015 177 V CB -1.773 30.050 31.823 -0.001 0.000 0.642 177 V HN 1.048 nan 8.190 nan 0.000 0.446 178 A N -0.126 122.690 122.820 -0.007 0.000 1.903 178 A HA -0.249 4.023 4.320 -0.080 0.000 0.219 178 A C 2.351 179.925 177.584 -0.016 0.000 1.191 178 A CA 2.664 54.694 52.037 -0.011 0.000 0.638 178 A CB -0.842 18.153 19.000 -0.008 0.000 0.823 178 A HN 0.638 nan 8.150 nan 0.000 0.451 179 A N -2.161 120.650 122.820 -0.016 0.000 1.970 179 A HA -0.059 4.212 4.320 -0.080 0.000 0.216 179 A C 2.124 179.688 177.584 -0.033 0.000 1.170 179 A CA 1.398 53.421 52.037 -0.023 0.000 0.645 179 A CB -0.368 18.621 19.000 -0.017 0.000 0.816 179 A HN 0.450 nan 8.150 nan 0.000 0.447 180 Q N -0.467 119.317 119.800 -0.026 0.000 2.061 180 Q HA -0.239 4.052 4.340 -0.080 0.000 0.204 180 Q C 2.203 178.179 176.000 -0.039 0.000 0.984 180 Q CA 2.124 57.908 55.803 -0.033 0.000 0.846 180 Q CB -0.448 28.279 28.738 -0.017 0.000 0.902 180 Q HN 0.753 nan 8.270 nan 0.000 0.421 181 Q N 0.459 120.241 119.800 -0.029 0.000 2.077 181 Q HA -0.115 4.176 4.340 -0.080 0.000 0.206 181 Q C 2.018 177.994 176.000 -0.042 0.000 0.989 181 Q CA 1.511 57.296 55.803 -0.030 0.000 0.853 181 Q CB -0.378 28.348 28.738 -0.021 0.000 0.907 181 Q HN 0.443 nan 8.270 nan 0.000 0.418 182 I N -0.356 120.188 120.570 -0.044 0.000 2.208 182 I HA -0.297 3.825 4.170 -0.080 0.000 0.245 182 I C 2.111 178.181 176.117 -0.078 0.000 1.097 182 I CA 0.910 62.178 61.300 -0.054 0.000 1.363 182 I CB -0.297 37.675 38.000 -0.047 0.000 1.051 182 I HN 0.233 nan 8.210 nan 0.000 0.413 183 L N 0.366 121.535 121.223 -0.091 0.000 2.017 183 L HA -0.233 4.059 4.340 -0.080 0.000 0.208 183 L C 2.357 179.144 176.870 -0.139 0.000 1.073 183 L CA 1.437 56.197 54.840 -0.134 0.000 0.745 183 L CB -0.665 41.303 42.059 -0.152 0.000 0.894 183 L HN 0.320 nan 8.230 nan 0.000 0.432 184 N N -0.039 118.600 118.700 -0.101 0.000 2.120 184 N HA -0.179 4.513 4.740 -0.080 0.000 0.188 184 N C 1.441 176.909 175.510 -0.069 0.000 1.024 184 N CA 1.334 54.337 53.050 -0.079 0.000 0.852 184 N CB -0.464 37.995 38.487 -0.046 0.000 1.003 184 N HN 0.256 nan 8.380 nan 0.000 0.424 185 D N 0.472 120.835 120.400 -0.063 0.000 2.123 185 D HA -0.120 4.472 4.640 -0.080 0.000 0.196 185 D C 2.031 178.287 176.300 -0.073 0.000 0.992 185 D CA 0.499 54.467 54.000 -0.054 0.000 0.833 185 D CB -0.360 40.413 40.800 -0.045 0.000 0.954 185 D HN 0.153 nan 8.370 nan 0.000 0.455 186 L N 0.851 122.012 121.223 -0.104 0.000 2.072 186 L HA -0.093 4.199 4.340 -0.080 0.000 0.205 186 L C 2.155 178.919 176.870 -0.177 0.000 1.079 186 L CA 1.595 56.346 54.840 -0.148 0.000 0.752 186 L CB -0.318 41.636 42.059 -0.175 0.000 0.906 186 L HN -0.032 nan 8.230 nan 0.000 0.436 187 E N -0.473 119.628 120.200 -0.165 0.000 2.033 187 E HA -0.287 4.014 4.350 -0.080 0.000 0.199 187 E C 1.848 178.404 176.600 -0.074 0.000 1.011 187 E CA 1.810 58.124 56.400 -0.143 0.000 0.815 187 E CB -0.139 29.482 29.700 -0.132 0.000 0.755 187 E HN 0.556 nan 8.360 nan 0.000 0.451 188 N N 0.378 119.049 118.700 -0.049 0.000 2.244 188 N HA -0.180 4.511 4.740 -0.080 0.000 0.183 188 N C 2.009 177.517 175.510 -0.004 0.000 1.016 188 N CA 1.559 54.602 53.050 -0.012 0.000 0.866 188 N CB -0.208 38.274 38.487 -0.009 0.000 0.980 188 N HN 0.490 nan 8.380 nan 0.000 0.430 189 Q N 0.589 120.374 119.800 -0.025 0.000 2.167 189 Q HA -0.015 4.276 4.340 -0.080 0.000 0.202 189 Q C 2.056 178.070 176.000 0.023 0.000 0.970 189 Q CA 0.868 56.665 55.803 -0.009 0.000 0.855 189 Q CB -0.450 28.272 28.738 -0.025 0.000 0.911 189 Q HN 0.269 nan 8.270 nan 0.000 0.438 190 L N 0.558 121.779 121.223 -0.003 0.000 1.994 190 L HA -0.181 4.110 4.340 -0.080 0.000 0.208 190 L C 2.556 179.574 176.870 0.247 0.000 1.071 190 L CA 1.241 56.152 54.840 0.119 0.000 0.745 190 L CB -0.485 41.484 42.059 -0.150 0.000 0.892 190 L HN 0.261 nan 8.230 nan 0.000 0.431 191 I N -0.767 119.890 120.570 0.145 0.000 2.151 191 I HA -0.352 3.770 4.170 -0.080 0.000 0.243 191 I C 2.702 178.878 176.117 0.097 0.000 1.080 191 I CA 1.395 62.778 61.300 0.137 0.000 1.339 191 I CB -0.298 37.757 38.000 0.091 0.000 1.039 191 I HN 0.165 nan 8.210 nan 0.000 0.409 192 S N -0.055 115.686 115.700 0.069 0.000 2.423 192 S HA -0.132 4.290 4.470 -0.080 0.000 0.231 192 S C 1.853 176.476 174.600 0.038 0.000 1.014 192 S CA 1.092 59.318 58.200 0.044 0.000 0.965 192 S CB -0.099 63.119 63.200 0.030 0.000 0.785 192 S HN 0.334 nan 8.310 nan 0.000 0.495 193 K N -0.246 120.190 120.400 0.059 0.000 2.439 193 K HA 0.065 4.336 4.320 -0.080 0.000 0.197 193 K C 1.242 177.801 176.600 -0.069 0.000 1.041 193 K CA 0.662 56.959 56.287 0.017 0.000 0.970 193 K CB 0.082 32.626 32.500 0.073 0.000 0.773 193 K HN 0.452 nan 8.250 nan 0.000 0.479 194 G N 0.246 109.026 108.800 -0.033 0.000 2.175 194 G HA2 -0.213 3.699 3.960 -0.080 0.000 0.182 194 G HA3 -0.213 3.699 3.960 -0.080 0.000 0.182 194 G C -0.407 174.457 174.900 -0.060 0.000 1.003 194 G CA -0.611 44.451 45.100 -0.063 0.000 0.666 194 G HN 0.123 nan 8.290 nan 0.000 0.506 195 Y N 1.665 122.041 120.300 0.127 0.000 2.411 195 Y HA 0.456 4.959 4.550 -0.079 0.000 0.333 195 Y C 1.419 177.421 175.900 0.169 0.000 1.186 195 Y CA 0.142 58.362 58.100 0.200 0.000 1.381 195 Y CB 0.590 39.239 38.460 0.314 0.000 1.273 195 Y HN 0.140 nan 8.280 nan 0.000 0.546 196 K N 2.170 122.767 120.400 0.327 0.000 2.336 196 K HA -0.037 4.234 4.320 -0.080 0.000 0.262 196 K C 1.017 177.775 176.600 0.265 0.000 0.992 196 K CA -0.262 56.162 56.287 0.227 0.000 0.927 196 K CB 0.373 32.981 32.500 0.180 0.000 0.956 196 K HN 0.619 nan 8.250 nan 0.000 0.495 197 N N 0.962 119.774 118.700 0.186 0.000 2.036 197 N HA -0.198 4.493 4.740 -0.080 0.000 0.195 197 N C 1.696 177.335 175.510 0.216 0.000 1.037 197 N CA 2.068 55.224 53.050 0.178 0.000 0.855 197 N CB -0.536 38.025 38.487 0.123 0.000 1.033 197 N HN 0.636 nan 8.380 nan 0.000 0.423 198 S N 0.586 116.402 115.700 0.194 0.000 2.365 198 S HA -0.164 4.258 4.470 -0.080 0.000 0.225 198 S C 1.979 176.765 174.600 0.310 0.000 1.039 198 S CA 0.962 59.279 58.200 0.194 0.000 1.033 198 S CB -0.872 62.404 63.200 0.128 0.000 0.887 198 S HN 0.357 nan 8.310 nan 0.000 0.447 199 F N 2.782 122.849 119.950 0.195 0.000 2.234 199 F HA 0.313 4.792 4.527 -0.080 0.000 0.296 199 F C 2.545 178.517 175.800 0.288 0.000 1.089 199 F CA 0.312 58.463 58.000 0.252 0.000 1.343 199 F CB -0.865 38.276 39.000 0.235 0.000 1.040 199 F HN 0.251 nan 8.300 nan 0.000 0.498 200 A N 0.014 123.013 122.820 0.298 0.000 1.903 200 A HA -0.323 3.948 4.320 -0.080 0.000 0.219 200 A C 2.159 179.749 177.584 0.011 0.000 1.191 200 A CA 2.118 54.202 52.037 0.078 0.000 0.638 200 A CB -1.823 17.260 19.000 0.138 0.000 0.823 200 A HN 0.622 nan 8.150 nan 0.000 0.451 201 Y N -1.563 118.751 120.300 0.024 0.000 2.030 201 Y HA -0.338 4.163 4.550 -0.082 0.000 0.274 201 Y C 2.366 178.264 175.900 -0.005 0.000 1.153 201 Y CA 2.581 60.689 58.100 0.014 0.000 1.115 201 Y CB -0.640 37.855 38.460 0.058 0.000 0.969 201 Y HN 0.437 nan 8.280 nan 0.000 0.488 202 Y N -0.277 120.157 120.300 0.222 0.000 2.081 202 Y HA -0.362 4.140 4.550 -0.080 0.000 0.280 202 Y C 2.332 178.150 175.900 -0.137 0.000 1.163 202 Y CA 2.029 60.164 58.100 0.058 0.000 1.135 202 Y CB -1.075 37.377 38.460 -0.014 0.000 0.970 202 Y HN 0.321 nan 8.280 nan 0.000 0.498 203 F N 1.146 120.776 119.950 -0.534 0.000 2.091 203 F HA -0.257 4.221 4.527 -0.081 0.000 0.299 203 F C 2.775 178.308 175.800 -0.445 0.000 1.103 203 F CA 1.745 59.348 58.000 -0.663 0.000 1.228 203 F CB -1.327 37.118 39.000 -0.925 0.000 0.984 203 F HN 0.258 nan 8.300 nan 0.000 0.477 204 S N 0.238 115.822 115.700 -0.193 0.000 2.370 204 S HA -0.229 4.193 4.470 -0.080 0.000 0.226 204 S C 2.121 176.583 174.600 -0.231 0.000 1.033 204 S CA 1.164 59.206 58.200 -0.263 0.000 1.011 204 S CB -0.524 62.481 63.200 -0.326 0.000 0.852 204 S HN 0.293 nan 8.310 nan 0.000 0.457 205 R N 1.170 121.505 120.500 -0.276 0.000 2.075 205 R HA 0.246 4.537 4.340 -0.080 0.000 0.232 205 R C 2.509 178.672 176.300 -0.228 0.000 1.126 205 R CA 1.199 57.152 56.100 -0.245 0.000 0.963 205 R CB -0.625 29.546 30.300 -0.215 0.000 0.858 205 R HN 0.249 nan 8.270 nan 0.000 0.435 206 R N -0.172 120.140 120.500 -0.312 0.000 2.148 206 R HA 0.044 4.336 4.340 -0.080 0.000 0.223 206 R C 1.894 178.106 176.300 -0.147 0.000 1.088 206 R CA 0.775 56.697 56.100 -0.297 0.000 0.985 206 R CB -0.642 29.364 30.300 -0.490 0.000 0.880 206 R HN 0.159 nan 8.270 nan 0.000 0.451 207 L N -0.431 120.751 121.223 -0.068 0.000 2.095 207 L HA 0.120 4.412 4.340 -0.080 0.000 0.204 207 L C 1.931 178.777 176.870 -0.040 0.000 1.080 207 L CA 1.594 56.432 54.840 -0.003 0.000 0.759 207 L CB -0.539 41.579 42.059 0.098 0.000 0.914 207 L HN 0.152 nan 8.230 nan 0.000 0.439 208 A N -1.145 121.631 122.820 -0.072 0.000 2.019 208 A HA -0.200 4.072 4.320 -0.080 0.000 0.219 208 A C 2.097 179.650 177.584 -0.051 0.000 1.164 208 A CA 1.578 53.574 52.037 -0.068 0.000 0.644 208 A CB -0.471 18.475 19.000 -0.090 0.000 0.805 208 A HN 0.524 nan 8.150 nan 0.000 0.449 209 E N -1.848 118.317 120.200 -0.059 0.000 2.481 209 E HA 0.241 4.543 4.350 -0.080 0.000 0.195 209 E C 1.085 177.673 176.600 -0.021 0.000 1.047 209 E CA 0.394 56.774 56.400 -0.033 0.000 0.867 209 E CB -0.007 29.668 29.700 -0.042 0.000 0.858 209 E HN 0.727 nan 8.360 nan 0.000 0.513 210 G N 1.952 110.734 108.800 -0.030 0.000 2.168 210 G HA2 -0.227 3.685 3.960 -0.080 0.000 0.197 210 G HA3 -0.227 3.685 3.960 -0.080 0.000 0.197 210 G C -0.192 174.692 174.900 -0.027 0.000 0.997 210 G CA -0.110 44.978 45.100 -0.020 0.000 0.658 210 G HN 0.300 nan 8.290 nan 0.000 0.513 211 D N 0.444 120.817 120.400 -0.045 0.000 2.472 211 D HA 0.412 5.004 4.640 -0.080 0.000 0.248 211 D C 1.455 177.727 176.300 -0.048 0.000 1.174 211 D CA 1.149 55.114 54.000 -0.058 0.000 0.883 211 D CB 0.959 41.699 40.800 -0.100 0.000 1.149 211 D HN 0.024 nan 8.370 nan 0.000 0.488 212 T N 2.799 117.326 114.554 -0.045 0.000 3.035 212 T HA -0.035 4.267 4.350 -0.080 0.000 0.259 212 T C 1.652 176.317 174.700 -0.058 0.000 1.078 212 T CA 0.350 62.427 62.100 -0.039 0.000 1.132 212 T CB -0.078 68.772 68.868 -0.031 0.000 0.900 212 T HN 0.389 nan 8.240 nan 0.000 0.480 213 L N 0.341 121.519 121.223 -0.076 0.000 2.127 213 L HA 0.381 4.673 4.340 -0.080 0.000 0.203 213 L C 2.081 178.872 176.870 -0.132 0.000 1.080 213 L CA 1.226 56.010 54.840 -0.093 0.000 0.768 213 L CB -0.401 41.608 42.059 -0.083 0.000 0.924 213 L HN 0.221 nan 8.230 nan 0.000 0.444 214 I N -0.362 120.104 120.570 -0.172 0.000 2.264 214 I HA -0.235 3.887 4.170 -0.080 0.000 0.248 214 I C 2.191 178.122 176.117 -0.310 0.000 1.111 214 I CA 1.472 62.580 61.300 -0.319 0.000 1.382 214 I CB -0.481 37.218 38.000 -0.501 0.000 1.060 214 I HN 0.465 nan 8.210 nan 0.000 0.418 215 G N -0.280 108.437 108.800 -0.137 0.000 2.422 215 G HA2 -0.215 3.697 3.960 -0.080 0.000 0.218 215 G HA3 -0.215 3.697 3.960 -0.080 0.000 0.218 215 G C 1.461 176.328 174.900 -0.055 0.000 1.140 215 G CA 0.442 45.535 45.100 -0.011 0.000 0.775 215 G HN 0.425 nan 8.290 nan 0.000 0.545 216 E N 0.401 120.535 120.200 -0.110 0.000 2.047 216 E HA -0.076 4.225 4.350 -0.080 0.000 0.191 216 E C 2.518 178.907 176.600 -0.351 0.000 0.987 216 E CA 0.855 57.154 56.400 -0.168 0.000 0.799 216 E CB -0.071 29.550 29.700 -0.131 0.000 0.752 216 E HN 0.335 nan 8.360 nan 0.000 0.449 217 K N 0.394 120.620 120.400 -0.290 0.000 2.097 217 K HA -0.090 4.181 4.320 -0.080 0.000 0.206 217 K C 1.948 178.356 176.600 -0.321 0.000 1.049 217 K CA 1.153 57.247 56.287 -0.321 0.000 0.933 217 K CB -0.053 32.349 32.500 -0.163 0.000 0.717 217 K HN 0.030 nan 8.250 nan 0.000 0.442 218 A N 0.431 123.174 122.820 -0.128 0.000 2.238 218 A HA 0.074 4.346 4.320 -0.080 0.000 0.208 218 A C 0.071 177.843 177.584 0.312 0.000 1.177 218 A CA -0.080 52.074 52.037 0.195 0.000 0.804 218 A CB -0.607 18.636 19.000 0.405 0.000 0.823 218 A HN 0.384 nan 8.150 nan 0.000 0.482 219 F N -0.213 119.825 119.950 0.146 0.000 3.048 219 F HA -0.215 4.265 4.527 -0.079 0.000 0.269 219 F C 1.142 177.024 175.800 0.136 0.000 0.960 219 F CA 1.238 59.309 58.000 0.119 0.000 0.909 219 F CB -2.428 36.632 39.000 0.100 0.000 0.837 219 F HN 0.359 nan 8.300 nan 0.000 0.768 220 T N -4.568 110.138 114.554 0.252 0.000 3.448 220 T HA 0.272 4.574 4.350 -0.080 0.000 0.271 220 T C 1.000 175.790 174.700 0.149 0.000 1.002 220 T CA -0.135 62.097 62.100 0.220 0.000 0.995 220 T CB 0.223 69.255 68.868 0.274 0.000 1.153 220 T HN 0.458 nan 8.240 nan 0.000 0.510 221 E N 1.606 121.876 120.200 0.117 0.000 2.209 221 E HA -0.172 4.130 4.350 -0.080 0.000 0.196 221 E C 2.273 178.911 176.600 0.063 0.000 0.993 221 E CA 1.483 57.928 56.400 0.075 0.000 0.819 221 E CB -0.093 29.643 29.700 0.061 0.000 0.745 221 E HN 0.806 nan 8.360 nan 0.000 0.477 222 S N 1.139 116.881 115.700 0.070 0.000 2.383 222 S HA -0.166 4.255 4.470 -0.080 0.000 0.229 222 S C 1.999 176.623 174.600 0.040 0.000 1.030 222 S CA 0.725 58.955 58.200 0.051 0.000 1.002 222 S CB -0.279 62.952 63.200 0.052 0.000 0.829 222 S HN 0.099 nan 8.310 nan 0.000 0.467 223 L N 0.607 121.860 121.223 0.049 0.000 2.275 223 L HA 0.213 4.505 4.340 -0.080 0.000 0.215 223 L C 2.255 179.138 176.870 0.020 0.000 1.119 223 L CA 1.039 55.896 54.840 0.030 0.000 0.790 223 L CB -0.855 41.222 42.059 0.031 0.000 0.919 223 L HN 0.408 nan 8.230 nan 0.000 0.443 224 L N -1.358 119.885 121.223 0.033 0.000 2.095 224 L HA -0.078 4.213 4.340 -0.080 0.000 0.204 224 L C 2.237 179.113 176.870 0.010 0.000 1.080 224 L CA 1.494 56.347 54.840 0.021 0.000 0.759 224 L CB -0.230 41.844 42.059 0.026 0.000 0.914 224 L HN 0.153 nan 8.230 nan 0.000 0.439 225 I N -0.387 120.192 120.570 0.014 0.000 2.202 225 I HA -0.309 3.813 4.170 -0.080 0.000 0.242 225 I C 2.557 178.677 176.117 0.005 0.000 1.091 225 I CA 1.417 62.722 61.300 0.009 0.000 1.368 225 I CB -0.346 37.662 38.000 0.013 0.000 1.058 225 I HN 0.301 nan 8.210 nan 0.000 0.410 226 K N 1.169 121.572 120.400 0.006 0.000 2.052 226 K HA -0.243 4.028 4.320 -0.080 0.000 0.215 226 K C 2.118 178.713 176.600 -0.007 0.000 1.053 226 K CA 1.800 58.087 56.287 -0.000 0.000 0.934 226 K CB -0.191 32.309 32.500 -0.001 0.000 0.717 226 K HN 0.290 nan 8.250 nan 0.000 0.450 227 L N 0.110 121.326 121.223 -0.010 0.000 2.156 227 L HA -0.124 4.167 4.340 -0.080 0.000 0.208 227 L C 2.324 179.185 176.870 -0.015 0.000 1.095 227 L CA 0.981 55.809 54.840 -0.019 0.000 0.770 227 L CB -0.210 41.833 42.059 -0.027 0.000 0.914 227 L HN 0.376 nan 8.230 nan 0.000 0.439 228 Q N -0.750 119.044 119.800 -0.010 0.000 2.392 228 Q HA 0.059 4.351 4.340 -0.080 0.000 0.219 228 Q C 0.569 176.564 176.000 -0.007 0.000 0.895 228 Q CA 0.429 56.227 55.803 -0.009 0.000 0.929 228 Q CB 0.522 29.255 28.738 -0.007 0.000 1.077 228 Q HN 0.311 nan 8.270 nan 0.000 0.532 229 E N 2.284 122.481 120.200 -0.005 0.000 2.325 229 E HA 0.114 4.415 4.350 -0.080 0.000 0.295 229 E C -0.038 176.559 176.600 -0.005 0.000 1.461 229 E CA 0.020 56.417 56.400 -0.004 0.000 1.698 229 E CB 0.014 29.713 29.700 -0.002 0.000 1.496 229 E HN 0.244 nan 8.360 nan 0.000 0.474 230 T N -3.120 111.430 114.554 -0.006 0.000 2.887 230 T HA 0.299 4.601 4.350 -0.080 0.000 0.292 230 T C 0.879 175.575 174.700 -0.007 0.000 1.087 230 T CA -0.780 61.316 62.100 -0.006 0.000 1.009 230 T CB 1.761 70.624 68.868 -0.008 0.000 1.203 230 T HN -0.191 nan 8.240 nan 0.000 0.518 231 E N 0.182 120.378 120.200 -0.006 0.000 2.463 231 E HA -0.100 4.202 4.350 -0.080 0.000 0.201 231 E C 1.841 178.437 176.600 -0.006 0.000 1.045 231 E CA 0.632 57.028 56.400 -0.006 0.000 0.872 231 E CB -0.049 29.648 29.700 -0.005 0.000 0.797 231 E HN 0.585 nan 8.360 nan 0.000 0.538 232 Q N 0.548 120.344 119.800 -0.007 0.000 2.224 232 Q HA -0.074 4.218 4.340 -0.080 0.000 0.203 232 Q C 0.051 176.047 176.000 -0.007 0.000 0.970 232 Q CA 0.281 56.080 55.803 -0.007 0.000 0.865 232 Q CB -0.100 28.633 28.738 -0.009 0.000 0.922 232 Q HN 0.304 nan 8.270 nan 0.000 0.445 233 N N 0.923 119.619 118.700 -0.007 0.000 2.669 233 N HA -0.225 4.467 4.740 -0.080 0.000 0.266 233 N C 0.625 176.132 175.510 -0.005 0.000 1.024 233 N CA 0.335 53.382 53.050 -0.007 0.000 0.766 233 N CB -0.921 37.562 38.487 -0.006 0.000 0.898 233 N HN 0.218 nan 8.380 nan 0.000 0.548 234 L N 1.503 122.721 121.223 -0.009 0.000 2.093 234 L HA -0.152 4.139 4.340 -0.080 0.000 0.208 234 L C 2.300 179.165 176.870 -0.007 0.000 1.085 234 L CA 2.164 56.997 54.840 -0.011 0.000 0.755 234 L CB -0.207 41.840 42.059 -0.020 0.000 0.904 234 L HN 0.382 nan 8.230 nan 0.000 0.435 235 D N -1.033 119.363 120.400 -0.006 0.000 2.158 235 D HA -0.211 4.381 4.640 -0.080 0.000 0.197 235 D C 1.939 178.249 176.300 0.017 0.000 0.995 235 D CA 1.897 55.898 54.000 0.002 0.000 0.846 235 D CB -0.832 39.969 40.800 0.000 0.000 0.941 235 D HN 0.332 nan 8.370 nan 0.000 0.456 236 V N 1.181 121.102 119.914 0.012 0.000 2.323 236 V HA -0.165 3.907 4.120 -0.080 0.000 0.244 236 V C 2.898 179.009 176.094 0.027 0.000 1.041 236 V CA 0.877 63.188 62.300 0.018 0.000 1.025 236 V CB -0.518 31.306 31.823 0.003 0.000 0.656 236 V HN 0.192 nan 8.190 nan 0.000 0.451 237 L N -0.773 120.461 121.223 0.018 0.000 2.013 237 L HA -0.236 4.056 4.340 -0.080 0.000 0.212 237 L C 2.509 179.399 176.870 0.033 0.000 1.073 237 L CA 1.442 56.294 54.840 0.021 0.000 0.753 237 L CB -0.728 41.336 42.059 0.008 0.000 0.890 237 L HN 0.309 nan 8.230 nan 0.000 0.432 238 L N -0.031 121.207 121.223 0.025 0.000 2.027 238 L HA -0.138 4.154 4.340 -0.080 0.000 0.206 238 L C 2.827 179.741 176.870 0.073 0.000 1.074 238 L CA 2.021 56.876 54.840 0.026 0.000 0.745 238 L CB -1.137 40.920 42.059 -0.004 0.000 0.898 238 L HN 0.168 nan 8.230 nan 0.000 0.433 239 A N -0.426 122.459 122.820 0.108 0.000 1.873 239 A HA -0.282 3.990 4.320 -0.080 0.000 0.218 239 A C 2.024 179.755 177.584 0.244 0.000 1.193 239 A CA 2.161 54.328 52.037 0.217 0.000 0.629 239 A CB -0.892 18.211 19.000 0.172 0.000 0.826 239 A HN 0.454 nan 8.150 nan 0.000 0.447 240 D N 0.075 120.568 120.400 0.154 0.000 2.116 240 D HA -0.138 4.453 4.640 -0.080 0.000 0.193 240 D C 2.197 178.620 176.300 0.205 0.000 0.998 240 D CA 1.793 55.894 54.000 0.168 0.000 0.836 240 D CB -0.595 40.260 40.800 0.093 0.000 0.951 240 D HN 0.471 nan 8.370 nan 0.000 0.449 241 A N 0.572 123.472 122.820 0.133 0.000 1.902 241 A HA -0.178 4.094 4.320 -0.080 0.000 0.217 241 A C 2.209 179.851 177.584 0.096 0.000 1.181 241 A CA 1.643 53.739 52.037 0.098 0.000 0.623 241 A CB -0.476 18.558 19.000 0.055 0.000 0.818 241 A HN 0.130 nan 8.150 nan 0.000 0.443 242 R N -2.046 118.509 120.500 0.093 0.000 2.073 242 R HA -0.147 4.145 4.340 -0.080 0.000 0.229 242 R C 2.082 178.457 176.300 0.125 0.000 1.120 242 R CA 1.638 57.743 56.100 0.009 0.000 0.967 242 R CB -0.463 29.717 30.300 -0.200 0.000 0.862 242 R HN 0.640 nan 8.270 nan 0.000 0.436 243 Y N 1.052 121.478 120.300 0.211 0.000 2.224 243 Y HA -0.232 4.280 4.550 -0.064 0.000 0.289 243 Y C 2.054 178.053 175.900 0.165 0.000 1.146 243 Y CA 1.573 59.819 58.100 0.243 0.000 1.182 243 Y CB 0.079 38.657 38.460 0.196 0.000 0.983 243 Y HN 0.101 nan 8.280 nan 0.000 0.524 244 Q N 0.296 120.150 119.800 0.090 0.000 2.123 244 Q HA -0.133 4.158 4.340 -0.080 0.000 0.199 244 Q C 2.142 178.134 176.000 -0.012 0.000 0.966 244 Q CA 1.375 57.201 55.803 0.039 0.000 0.845 244 Q CB -0.239 28.581 28.738 0.138 0.000 0.907 244 Q HN 0.312 nan 8.270 nan 0.000 0.439 245 K N 1.189 121.589 120.400 -0.000 0.000 2.062 245 K HA 0.004 4.276 4.320 -0.080 0.000 0.205 245 K C 1.905 178.492 176.600 -0.022 0.000 1.051 245 K CA 0.861 57.148 56.287 0.000 0.000 0.941 245 K CB -0.344 32.162 32.500 0.011 0.000 0.719 245 K HN 0.134 nan 8.250 nan 0.000 0.440 246 I N -0.142 120.401 120.570 -0.045 0.000 2.315 246 I HA -0.222 3.899 4.170 -0.080 0.000 0.248 246 I C 2.181 178.264 176.117 -0.057 0.000 1.117 246 I CA 1.325 62.602 61.300 -0.037 0.000 1.404 246 I CB -0.375 37.619 38.000 -0.010 0.000 1.071 246 I HN 0.278 nan 8.210 nan 0.000 0.419 247 H N 1.336 120.236 119.070 -0.285 0.000 2.387 247 H HA -0.150 4.366 4.556 -0.067 0.000 0.299 247 H C 2.040 177.294 175.328 -0.123 0.000 1.090 247 H CA 1.804 57.685 56.048 -0.279 0.000 1.332 247 H CB 0.038 29.512 29.762 -0.480 0.000 1.386 247 H HN 0.332 nan 8.280 nan 0.000 0.516 248 E N -0.099 120.036 120.200 -0.109 0.000 2.058 248 E HA -0.154 4.147 4.350 -0.080 0.000 0.194 248 E C 2.379 178.917 176.600 -0.104 0.000 0.997 248 E CA 1.411 57.744 56.400 -0.111 0.000 0.801 248 E CB -0.061 29.615 29.700 -0.039 0.000 0.746 248 E HN 0.514 nan 8.360 nan 0.000 0.450 249 I N 0.716 121.247 120.570 -0.065 0.000 2.226 249 I HA -0.250 3.872 4.170 -0.080 0.000 0.245 249 I C 2.355 178.443 176.117 -0.049 0.000 1.100 249 I CA 0.825 62.103 61.300 -0.037 0.000 1.374 249 I CB -0.228 37.771 38.000 -0.003 0.000 1.057 249 I HN 0.021 nan 8.210 nan 0.000 0.413 250 V N 0.612 120.483 119.914 -0.071 0.000 2.270 250 V HA -0.258 3.813 4.120 -0.080 0.000 0.245 250 V C 2.521 178.554 176.094 -0.101 0.000 1.043 250 V CA 2.437 64.700 62.300 -0.061 0.000 1.014 250 V CB -0.895 30.910 31.823 -0.030 0.000 0.645 250 V HN 0.458 nan 8.190 nan 0.000 0.447 251 T N 0.871 115.306 114.554 -0.198 0.000 2.653 251 T HA -0.255 4.047 4.350 -0.080 0.000 0.268 251 T C 1.783 176.422 174.700 -0.102 0.000 1.035 251 T CA 1.884 63.868 62.100 -0.193 0.000 1.154 251 T CB -0.422 68.277 68.868 -0.281 0.000 0.862 251 T HN 0.320 nan 8.240 nan 0.000 0.441 252 L N -0.000 121.174 121.223 -0.082 0.000 2.376 252 L HA 0.056 4.348 4.340 -0.080 0.000 0.219 252 L C 2.169 179.020 176.870 -0.032 0.000 1.133 252 L CA 0.471 55.283 54.840 -0.048 0.000 0.816 252 L CB -0.064 41.973 42.059 -0.037 0.000 0.933 252 L HN 0.134 nan 8.230 nan 0.000 0.449 253 V N -1.973 117.921 119.914 -0.032 0.000 3.473 253 V HA 0.103 4.175 4.120 -0.080 0.000 0.253 253 V C 0.393 176.477 176.094 -0.017 0.000 1.340 253 V CA 0.067 62.356 62.300 -0.018 0.000 1.103 253 V CB 0.935 32.753 31.823 -0.009 0.000 0.881 253 V HN 0.306 nan 8.190 nan 0.000 0.451 254 Q N 1.287 121.072 119.800 -0.025 0.000 2.330 254 Q HA 0.482 4.774 4.340 -0.080 0.000 0.269 254 Q C -1.423 174.563 176.000 -0.023 0.000 1.022 254 Q CA -0.671 55.120 55.803 -0.022 0.000 0.796 254 Q CB 1.589 30.316 28.738 -0.019 0.000 1.271 254 Q HN 0.145 nan 8.270 nan 0.000 0.450 255 K N 2.495 122.883 120.400 -0.020 0.000 2.244 255 K HA 0.536 4.807 4.320 -0.080 0.000 0.260 255 K C -0.965 175.622 176.600 -0.022 0.000 0.951 255 K CA -0.770 55.505 56.287 -0.019 0.000 0.826 255 K CB 1.878 34.368 32.500 -0.017 0.000 1.108 255 K HN 0.356 nan 8.250 nan 0.000 0.433 256 K N 0.000 120.388 120.400 -0.020 0.000 2.780 256 K HA 0.000 4.272 4.320 -0.080 0.000 0.191 256 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 256 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543