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 1twd_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLEICCYSX ECALTAQQNG ADRVELCAAP KEGGLTPSLG VLKSVRQRVT DATA SEQUENCE IPVHPIIRPR GGDFCYSDGE FAAILEDVRT VRELGFPGLV TGVLDVDGNV DATA SEQUENCE DXPRXEKIXA AAGPLAVTFH RAFDXCANPL YTLNNLAELG IARVLTSGQK DATA SEQUENCE SDALQGLSKI XELIAHRDAP IIXAGAGVRA ENLHHFLDAG VLEVHSSAGA DATA SEQUENCE WQASPXRYRN XXXXXXXXXX XXXYSRYIVD GAAVAEXKGI IERHQAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 L N 1.348 122.578 121.223 0.012 0.000 2.349 3 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 3 L C -0.779 176.081 176.870 -0.017 0.000 1.115 3 L CA -0.785 54.053 54.840 -0.003 0.000 0.820 3 L CB 0.933 42.989 42.059 -0.005 0.000 1.135 3 L HN 0.783 nan 8.230 nan 0.000 0.445 4 L N 5.441 126.648 121.223 -0.028 0.000 2.262 4 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 4 L C -0.429 176.401 176.870 -0.067 0.000 1.035 4 L CA 0.169 54.982 54.840 -0.046 0.000 0.820 4 L CB 1.207 43.242 42.059 -0.040 0.000 1.204 4 L HN 0.678 nan 8.230 nan 0.000 0.424 5 E N 5.600 125.751 120.200 -0.082 0.000 2.151 5 E HA 0.424 4.773 4.350 -0.000 0.000 0.275 5 E C -1.349 175.130 176.600 -0.202 0.000 0.936 5 E CA -0.763 55.570 56.400 -0.111 0.000 0.777 5 E CB 1.144 30.812 29.700 -0.054 0.000 1.108 5 E HN 0.517 nan 8.360 nan 0.000 0.401 6 I N 4.044 124.493 120.570 -0.203 0.000 2.404 6 I HA 0.168 4.337 4.170 -0.000 0.000 0.293 6 I C 0.095 176.045 176.117 -0.278 0.000 0.992 6 I CA -0.933 60.215 61.300 -0.252 0.000 1.149 6 I CB 1.011 38.921 38.000 -0.151 0.000 1.315 6 I HN 0.652 nan 8.210 nan 0.000 0.446 7 C N 7.110 126.181 119.300 -0.382 0.000 2.482 7 C HA 0.527 4.987 4.460 -0.000 0.000 0.378 7 C C 0.344 175.158 174.990 -0.292 0.000 1.284 7 C CA -0.097 58.728 59.018 -0.322 0.000 1.826 7 C CB -1.284 26.288 27.740 -0.279 0.000 2.473 7 C HN 0.843 nan 8.230 nan 0.000 0.562 8 C N 5.614 124.715 119.300 -0.333 0.000 2.498 8 C HA 0.450 4.910 4.460 -0.000 0.000 0.316 8 C C -0.067 174.707 174.990 -0.360 0.000 1.209 8 C CA -0.580 58.298 59.018 -0.234 0.000 1.518 8 C CB 0.944 28.618 27.740 -0.110 0.000 2.147 8 C HN 0.912 nan 8.230 nan 0.000 0.483 9 Y N 1.538 121.842 120.300 0.007 0.000 2.571 9 Y HA 0.301 4.850 4.550 -0.001 0.000 0.275 9 Y C 1.386 177.286 175.900 0.000 0.000 1.179 9 Y CA 0.107 58.206 58.100 -0.002 0.000 1.242 9 Y CB 0.057 38.513 38.460 -0.008 0.000 1.126 9 Y HN 0.830 nan 8.280 nan 0.000 0.524 13 C N 1.528 120.830 119.300 0.004 0.000 2.457 13 C HA 0.084 4.544 4.460 -0.000 0.000 0.278 13 C C 2.768 177.748 174.990 -0.016 0.000 1.309 13 C CA 1.351 60.365 59.018 -0.007 0.000 1.735 13 C CB -0.755 26.990 27.740 0.008 0.000 1.992 13 C HN 0.600 nan 8.230 nan 0.000 0.493 14 A N 0.181 122.993 122.820 -0.012 0.000 1.902 14 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 14 A C 2.024 179.601 177.584 -0.013 0.000 1.181 14 A CA 1.564 53.591 52.037 -0.017 0.000 0.623 14 A CB -0.609 18.390 19.000 -0.001 0.000 0.818 14 A HN 0.480 nan 8.150 nan 0.000 0.443 15 L N -0.416 120.803 121.223 -0.005 0.000 2.093 15 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 15 L C 2.479 179.342 176.870 -0.012 0.000 1.085 15 L CA 2.600 57.436 54.840 -0.006 0.000 0.755 15 L CB -0.956 41.102 42.059 -0.002 0.000 0.904 15 L HN 0.361 nan 8.230 nan 0.000 0.435 16 T N -0.357 114.188 114.554 -0.015 0.000 2.746 16 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 16 T C 1.909 176.594 174.700 -0.024 0.000 1.039 16 T CA 1.262 63.350 62.100 -0.019 0.000 1.142 16 T CB -0.418 68.437 68.868 -0.023 0.000 0.866 16 T HN 0.507 nan 8.240 nan 0.000 0.444 17 A N 1.277 124.079 122.820 -0.030 0.000 1.883 17 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 17 A C 2.277 179.841 177.584 -0.032 0.000 1.186 17 A CA 2.042 54.056 52.037 -0.038 0.000 0.624 17 A CB -0.829 18.141 19.000 -0.051 0.000 0.822 17 A HN 0.578 nan 8.150 nan 0.000 0.444 18 Q N -0.515 119.268 119.800 -0.027 0.000 2.030 18 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 18 Q C 2.153 178.142 176.000 -0.018 0.000 0.986 18 Q CA 2.034 57.824 55.803 -0.022 0.000 0.843 18 Q CB -0.237 28.491 28.738 -0.016 0.000 0.904 18 Q HN 0.800 nan 8.270 nan 0.000 0.420 19 Q N -0.271 119.519 119.800 -0.016 0.000 2.364 19 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 19 Q C 0.821 176.813 176.000 -0.014 0.000 0.977 19 Q CA 0.769 56.565 55.803 -0.013 0.000 0.885 19 Q CB 0.098 28.829 28.738 -0.012 0.000 0.941 19 Q HN 0.391 nan 8.270 nan 0.000 0.464 20 N N -0.937 117.753 118.700 -0.017 0.000 2.251 20 N HA 0.093 4.833 4.740 -0.000 0.000 0.217 20 N C 0.377 175.878 175.510 -0.016 0.000 1.124 20 N CA 0.745 53.786 53.050 -0.016 0.000 0.843 20 N CB 1.576 40.052 38.487 -0.019 0.000 1.024 20 N HN 0.361 nan 8.380 nan 0.000 0.501 21 G N 0.348 109.138 108.800 -0.017 0.000 2.179 21 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 21 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 21 G C 0.286 175.173 174.900 -0.023 0.000 0.990 21 G CA -0.025 45.066 45.100 -0.016 0.000 0.646 21 G HN 0.519 nan 8.290 nan 0.000 0.517 22 A N 0.300 123.101 122.820 -0.031 0.000 2.511 22 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 22 A C 1.188 178.747 177.584 -0.041 0.000 1.069 22 A CA 0.995 53.006 52.037 -0.043 0.000 0.763 22 A CB 0.282 19.249 19.000 -0.055 0.000 1.001 22 A HN 0.231 nan 8.150 nan 0.000 0.498 23 D N 0.324 120.697 120.400 -0.045 0.000 2.271 23 D HA 0.073 4.712 4.640 -0.000 0.000 0.206 23 D C 0.862 177.125 176.300 -0.062 0.000 0.967 23 D CA 1.010 54.985 54.000 -0.042 0.000 0.867 23 D CB 0.310 41.089 40.800 -0.034 0.000 0.960 23 D HN 0.629 nan 8.370 nan 0.000 0.509 24 R N -0.238 120.210 120.500 -0.086 0.000 2.692 24 R HA 0.446 4.786 4.340 -0.000 0.000 0.269 24 R C -2.081 174.141 176.300 -0.129 0.000 1.030 24 R CA -0.520 55.502 56.100 -0.131 0.000 0.882 24 R CB 1.915 32.094 30.300 -0.202 0.000 1.250 24 R HN -0.254 nan 8.270 nan 0.000 0.465 25 V N 1.981 121.816 119.914 -0.131 0.000 2.656 25 V HA 0.359 4.479 4.120 -0.000 0.000 0.307 25 V C -0.718 175.314 176.094 -0.104 0.000 1.051 25 V CA -0.699 61.536 62.300 -0.108 0.000 0.893 25 V CB 1.755 33.539 31.823 -0.065 0.000 0.999 25 V HN 0.767 nan 8.190 nan 0.000 0.426 26 E N 3.838 123.979 120.200 -0.099 0.000 2.109 26 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 26 E C -1.428 175.100 176.600 -0.120 0.000 0.954 26 E CA -0.738 55.629 56.400 -0.055 0.000 0.779 26 E CB 1.594 31.306 29.700 0.020 0.000 1.093 26 E HN 0.549 nan 8.360 nan 0.000 0.401 27 L N 6.041 127.199 121.223 -0.109 0.000 2.264 27 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 27 L C -1.380 175.396 176.870 -0.155 0.000 1.044 27 L CA -0.035 54.721 54.840 -0.139 0.000 0.807 27 L CB 0.498 42.495 42.059 -0.103 0.000 1.192 27 L HN 0.698 nan 8.230 nan 0.000 0.425 28 C N 3.180 122.353 119.300 -0.210 0.000 3.044 28 C HA 0.990 5.450 4.460 -0.000 0.000 0.315 28 C C 0.215 175.244 174.990 0.066 0.000 1.320 28 C CA -0.613 58.335 59.018 -0.117 0.000 1.582 28 C CB 1.275 28.893 27.740 -0.204 0.000 2.039 28 C HN 1.000 nan 8.230 nan 0.000 0.466 29 A N 0.099 123.022 122.820 0.172 0.000 2.437 29 A HA 0.907 5.227 4.320 -0.000 0.000 0.292 29 A C 0.036 177.760 177.584 0.233 0.000 1.173 29 A CA 0.178 52.340 52.037 0.208 0.000 0.785 29 A CB 0.363 19.419 19.000 0.095 0.000 1.351 29 A HN 2.751 nan 8.150 nan 0.000 0.431 30 A N 0.275 123.166 122.820 0.118 0.000 2.183 30 A HA -0.060 4.260 4.320 -0.000 0.000 0.278 30 A C -1.057 176.491 177.584 -0.059 0.000 1.404 30 A CA 0.590 52.648 52.037 0.035 0.000 0.737 30 A CB -1.526 17.502 19.000 0.048 0.000 1.172 30 A HN 0.645 nan 8.150 nan 0.000 0.338 31 P HA -0.181 nan 4.420 nan 0.000 0.219 31 P C 1.143 178.343 177.300 -0.167 0.000 1.146 31 P CA 1.528 64.201 63.100 -0.713 0.000 0.808 31 P CB 0.023 30.954 31.700 -1.280 0.000 0.779 32 K N -0.335 120.074 120.400 0.014 0.000 2.365 32 K HA -0.050 4.270 4.320 -0.000 0.000 0.199 32 K C 1.660 178.262 176.600 0.003 0.000 1.045 32 K CA 0.701 57.013 56.287 0.042 0.000 0.962 32 K CB 0.002 32.516 32.500 0.023 0.000 0.759 32 K HN 0.168 nan 8.250 nan 0.000 0.469 33 E N -0.506 119.696 120.200 0.002 0.000 2.474 33 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 33 E C 0.922 177.532 176.600 0.018 0.000 1.039 33 E CA 0.361 56.765 56.400 0.008 0.000 0.881 33 E CB 1.048 30.759 29.700 0.019 0.000 0.970 33 E HN 0.450 nan 8.360 nan 0.000 0.486 34 G N 0.936 109.752 108.800 0.028 0.000 2.157 34 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 34 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 34 G C 0.552 175.523 174.900 0.119 0.000 0.979 34 G CA 0.297 45.431 45.100 0.056 0.000 0.650 34 G HN 0.696 nan 8.290 nan 0.000 0.529 35 G N -1.143 107.757 108.800 0.166 0.000 3.448 35 G HA2 0.300 4.260 3.960 -0.000 0.000 0.685 35 G HA3 0.300 4.260 3.960 -0.000 0.000 0.685 35 G C -0.515 174.454 174.900 0.116 0.000 1.151 35 G CA -0.124 45.104 45.100 0.213 0.000 1.023 35 G HN 1.188 nan 8.290 nan 0.000 0.499 36 L N 1.109 122.396 121.223 0.106 0.000 2.283 36 L HA 0.674 5.014 4.340 -0.000 0.000 0.259 36 L C 1.028 177.918 176.870 0.033 0.000 1.027 36 L CA -1.279 53.597 54.840 0.061 0.000 0.828 36 L CB 2.015 44.104 42.059 0.050 0.000 1.380 36 L HN 0.558 nan 8.230 nan 0.000 0.425 37 T N 1.586 116.140 114.554 0.002 0.000 2.871 37 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 37 T C -2.318 172.371 174.700 -0.018 0.000 0.998 37 T CA -0.522 61.560 62.100 -0.029 0.000 1.162 37 T CB 0.126 68.963 68.868 -0.051 0.000 0.947 37 T HN 0.248 nan 8.240 nan 0.000 0.536 38 P HA 0.232 nan 4.420 nan 0.000 0.274 38 P C -0.011 177.283 177.300 -0.009 0.000 1.231 38 P CA -0.649 62.445 63.100 -0.011 0.000 0.790 38 P CB 0.503 32.188 31.700 -0.025 0.000 0.951 39 S N 1.622 117.327 115.700 0.009 0.000 2.589 39 S HA 0.034 4.504 4.470 -0.000 0.000 0.265 39 S C 1.168 175.781 174.600 0.021 0.000 1.342 39 S CA -0.419 57.788 58.200 0.012 0.000 1.005 39 S CB -0.041 63.170 63.200 0.018 0.000 0.909 39 S HN 0.355 nan 8.310 nan 0.000 0.555 40 L N 2.424 123.661 121.223 0.023 0.000 2.042 40 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 40 L C 2.426 179.325 176.870 0.049 0.000 1.076 40 L CA 2.501 57.365 54.840 0.039 0.000 0.749 40 L CB -1.583 40.494 42.059 0.029 0.000 0.893 40 L HN 0.995 nan 8.230 nan 0.000 0.432 41 G N -1.221 107.601 108.800 0.037 0.000 2.440 41 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 41 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 41 G C 1.526 176.456 174.900 0.048 0.000 1.154 41 G CA 1.184 46.307 45.100 0.037 0.000 0.767 41 G HN 0.353 nan 8.290 nan 0.000 0.552 42 V N 0.877 120.821 119.914 0.050 0.000 2.358 42 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 42 V C 2.914 179.066 176.094 0.096 0.000 1.047 42 V CA 1.323 63.659 62.300 0.059 0.000 1.035 42 V CB -0.433 31.417 31.823 0.046 0.000 0.658 42 V HN 0.339 nan 8.190 nan 0.000 0.452 43 L N -0.378 120.914 121.223 0.115 0.000 2.012 43 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 43 L C 2.631 179.659 176.870 0.262 0.000 1.073 43 L CA 1.889 56.877 54.840 0.246 0.000 0.748 43 L CB -0.676 41.517 42.059 0.222 0.000 0.891 43 L HN 0.277 nan 8.230 nan 0.000 0.431 44 K N -0.652 119.831 120.400 0.138 0.000 2.097 44 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 44 K C 2.406 179.034 176.600 0.046 0.000 1.049 44 K CA 1.510 57.838 56.287 0.069 0.000 0.933 44 K CB -0.218 32.307 32.500 0.042 0.000 0.717 44 K HN 0.146 nan 8.250 nan 0.000 0.442 45 S N 0.668 116.403 115.700 0.058 0.000 2.368 45 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 45 S C 2.003 176.630 174.600 0.045 0.000 1.030 45 S CA 1.174 59.399 58.200 0.042 0.000 0.999 45 S CB -0.145 63.081 63.200 0.043 0.000 0.844 45 S HN 0.080 nan 8.310 nan 0.000 0.459 46 V N 2.569 122.535 119.914 0.087 0.000 2.358 46 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 46 V C 2.789 178.902 176.094 0.031 0.000 1.047 46 V CA 1.555 63.913 62.300 0.098 0.000 1.035 46 V CB -0.663 31.283 31.823 0.206 0.000 0.658 46 V HN 0.380 nan 8.190 nan 0.000 0.452 47 R N 0.118 120.594 120.500 -0.039 0.000 2.152 47 R HA -0.126 4.213 4.340 -0.000 0.000 0.232 47 R C 2.153 178.392 176.300 -0.102 0.000 1.117 47 R CA 1.191 57.177 56.100 -0.190 0.000 0.981 47 R CB -0.448 29.664 30.300 -0.313 0.000 0.870 47 R HN 0.647 nan 8.270 nan 0.000 0.451 48 Q N -0.579 119.192 119.800 -0.050 0.000 2.269 48 Q HA 0.055 4.395 4.340 -0.000 0.000 0.201 48 Q C 1.617 177.604 176.000 -0.023 0.000 0.946 48 Q CA 0.703 56.486 55.803 -0.034 0.000 0.877 48 Q CB 0.327 29.054 28.738 -0.018 0.000 0.963 48 Q HN 0.078 nan 8.270 nan 0.000 0.472 49 R N -0.601 119.892 120.500 -0.013 0.000 2.287 49 R HA 0.218 4.558 4.340 -0.000 0.000 0.197 49 R C 0.056 176.353 176.300 -0.005 0.000 0.900 49 R CA 0.265 56.362 56.100 -0.006 0.000 1.052 49 R CB 0.713 31.015 30.300 0.004 0.000 1.117 49 R HN -0.029 nan 8.270 nan 0.000 0.568 50 V N 2.389 122.301 119.914 -0.002 0.000 2.394 50 V HA 0.152 4.272 4.120 -0.000 0.000 0.282 50 V C 1.406 177.494 176.094 -0.010 0.000 1.031 50 V CA -0.037 62.264 62.300 0.002 0.000 0.881 50 V CB 1.565 33.404 31.823 0.026 0.000 0.982 50 V HN 0.336 nan 8.190 nan 0.000 0.451 51 T N 1.787 116.335 114.554 -0.011 0.000 3.039 51 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 51 T C 0.808 175.502 174.700 -0.009 0.000 1.052 51 T CA 0.223 62.314 62.100 -0.015 0.000 1.125 51 T CB -0.102 68.757 68.868 -0.015 0.000 0.908 51 T HN 0.556 nan 8.240 nan 0.000 0.473 52 I N 0.342 120.908 120.570 -0.006 0.000 3.060 52 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 52 I C -2.722 173.397 176.117 0.003 0.000 1.190 52 I CA -2.488 58.807 61.300 -0.008 0.000 1.363 52 I CB -0.388 37.601 38.000 -0.019 0.000 1.396 52 I HN -0.183 nan 8.210 nan 0.000 0.607 53 P HA 0.113 nan 4.420 nan 0.000 0.264 53 P C -0.965 176.334 177.300 -0.001 0.000 1.193 53 P CA 0.101 63.210 63.100 0.015 0.000 0.763 53 P CB 0.668 32.350 31.700 -0.030 0.000 0.810 54 V N 4.650 124.653 119.914 0.148 0.000 2.531 54 V HA 0.282 4.401 4.120 -0.000 0.000 0.301 54 V C -0.290 176.021 176.094 0.362 0.000 1.034 54 V CA -0.475 61.938 62.300 0.188 0.000 0.865 54 V CB 1.443 33.452 31.823 0.310 0.000 0.995 54 V HN 0.577 nan 8.190 nan 0.000 0.424 55 H N 4.909 123.994 119.070 0.024 0.000 2.685 55 H HA 0.356 4.912 4.556 -0.001 0.000 0.307 55 H C -2.636 172.598 175.328 -0.156 0.000 1.017 55 H CA -2.101 53.919 56.048 -0.048 0.000 1.237 55 H CB 2.176 31.927 29.762 -0.018 0.000 1.409 55 H HN 0.430 nan 8.280 nan 0.000 0.488 56 P HA 0.053 nan 4.420 nan 0.000 0.275 56 P C -0.036 177.172 177.300 -0.153 0.000 1.228 56 P CA -0.269 62.661 63.100 -0.284 0.000 0.786 56 P CB 1.278 32.635 31.700 -0.572 0.000 0.927 57 I N 3.131 123.641 120.570 -0.099 0.000 2.581 57 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 57 I C -0.503 175.582 176.117 -0.052 0.000 1.047 57 I CA -0.299 60.980 61.300 -0.035 0.000 1.374 57 I CB 0.387 38.393 38.000 0.010 0.000 1.423 57 I HN 0.108 nan 8.210 nan 0.000 0.549 58 I N 8.079 128.630 120.570 -0.032 0.000 2.405 58 I HA 0.430 4.600 4.170 -0.000 0.000 0.280 58 I C -0.283 175.822 176.117 -0.019 0.000 1.027 58 I CA -0.288 60.975 61.300 -0.060 0.000 1.161 58 I CB 0.603 38.547 38.000 -0.094 0.000 1.300 58 I HN 0.623 nan 8.210 nan 0.000 0.463 59 R N 8.735 129.222 120.500 -0.021 0.000 2.585 59 R HA 0.337 4.677 4.340 -0.000 0.000 0.288 59 R C -2.334 173.946 176.300 -0.032 0.000 1.194 59 R CA -0.735 55.373 56.100 0.014 0.000 1.006 59 R CB 2.624 33.016 30.300 0.152 0.000 1.229 59 R HN 0.138 nan 8.270 nan 0.000 0.412 60 P HA -0.098 nan 4.420 nan 0.000 0.225 60 P C -0.673 176.633 177.300 0.011 0.000 1.156 60 P CA 0.835 63.890 63.100 -0.074 0.000 0.787 60 P CB 0.371 31.983 31.700 -0.146 0.000 0.802 61 R N -2.477 118.070 120.500 0.079 0.000 2.733 61 R HA 0.661 5.001 4.340 -0.000 0.000 0.272 61 R C -0.009 176.343 176.300 0.087 0.000 1.029 61 R CA -0.876 55.274 56.100 0.084 0.000 0.888 61 R CB 0.148 30.504 30.300 0.093 0.000 1.251 61 R HN -0.179 nan 8.270 nan 0.000 0.464 62 G N -0.640 108.174 108.800 0.023 0.000 2.508 62 G HA2 0.538 4.498 3.960 -0.000 0.000 0.278 62 G HA3 0.538 4.498 3.960 -0.000 0.000 0.278 62 G C 0.379 175.213 174.900 -0.111 0.000 1.389 62 G CA -0.235 44.846 45.100 -0.033 0.000 1.050 62 G HN 1.131 nan 8.290 nan 0.000 0.522 63 G N -0.272 108.415 108.800 -0.189 0.000 2.499 63 G HA2 0.020 3.980 3.960 -0.000 0.000 0.232 63 G HA3 0.020 3.980 3.960 -0.000 0.000 0.232 63 G C 0.059 174.646 174.900 -0.521 0.000 1.251 63 G CA 0.766 45.711 45.100 -0.258 0.000 0.917 63 G HN 1.394 nan 8.290 nan 0.000 0.580 64 D N -0.339 119.775 120.400 -0.477 0.000 2.393 64 D HA 0.515 5.155 4.640 -0.000 0.000 0.246 64 D C 0.594 176.336 176.300 -0.931 0.000 1.275 64 D CA -0.261 53.349 54.000 -0.650 0.000 0.979 64 D CB 0.069 40.675 40.800 -0.323 0.000 1.101 64 D HN 0.336 nan 8.370 nan 0.000 0.505 65 F N -1.406 118.344 119.950 -0.332 0.000 2.708 65 F HA 0.240 4.767 4.527 -0.001 0.000 0.300 65 F C 0.019 175.411 175.800 -0.680 0.000 1.118 65 F CA -1.025 56.612 58.000 -0.604 0.000 1.307 65 F CB 0.173 39.075 39.000 -0.164 0.000 0.986 65 F HN 0.189 nan 8.300 nan 0.000 0.522 66 C N 1.481 120.518 119.300 -0.438 0.000 2.328 66 C HA 0.365 4.824 4.460 -0.000 0.000 0.446 66 C C 0.150 175.010 174.990 -0.215 0.000 1.090 66 C CA -1.125 57.757 59.018 -0.227 0.000 1.510 66 C CB -2.338 25.332 27.740 -0.117 0.000 1.543 66 C HN 0.221 nan 8.230 nan 0.000 0.533 67 Y N 1.647 122.001 120.300 0.091 0.000 2.480 67 Y HA 0.271 4.821 4.550 -0.000 0.000 0.338 67 Y C 1.456 177.399 175.900 0.072 0.000 1.220 67 Y CA 0.208 58.365 58.100 0.097 0.000 1.430 67 Y CB 0.449 39.014 38.460 0.175 0.000 1.311 67 Y HN 0.591 nan 8.280 nan 0.000 0.575 68 S N 0.347 116.196 115.700 0.249 0.000 2.608 68 S HA 0.063 4.533 4.470 -0.000 0.000 0.261 68 S C 0.614 175.324 174.600 0.183 0.000 1.314 68 S CA -0.569 57.723 58.200 0.153 0.000 0.992 68 S CB 0.760 64.031 63.200 0.118 0.000 0.935 68 S HN 0.659 nan 8.310 nan 0.000 0.564 69 D N 1.296 121.774 120.400 0.131 0.000 2.178 69 D HA 0.005 4.644 4.640 -0.000 0.000 0.202 69 D C 2.025 178.428 176.300 0.172 0.000 0.974 69 D CA 1.485 55.579 54.000 0.158 0.000 0.841 69 D CB -0.929 39.931 40.800 0.101 0.000 0.953 69 D HN 0.764 nan 8.370 nan 0.000 0.478 70 G N 1.030 109.902 108.800 0.121 0.000 2.404 70 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 70 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 70 G C 1.534 176.484 174.900 0.083 0.000 1.174 70 G CA 0.375 45.527 45.100 0.087 0.000 0.780 70 G HN 0.275 nan 8.290 nan 0.000 0.537 71 E N -0.442 119.824 120.200 0.110 0.000 2.110 71 E HA -0.091 4.258 4.350 -0.000 0.000 0.193 71 E C 2.065 178.694 176.600 0.048 0.000 0.988 71 E CA 0.653 57.093 56.400 0.067 0.000 0.804 71 E CB -0.217 29.556 29.700 0.121 0.000 0.745 71 E HN 0.421 nan 8.360 nan 0.000 0.458 72 F N 1.469 121.424 119.950 0.009 0.000 2.186 72 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 72 F C 2.179 177.971 175.800 -0.014 0.000 1.090 72 F CA 1.156 59.157 58.000 0.002 0.000 1.307 72 F CB -0.290 38.749 39.000 0.065 0.000 1.019 72 F HN -0.059 nan 8.300 nan 0.000 0.489 73 A N 0.216 123.031 122.820 -0.007 0.000 1.933 73 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 73 A C 2.427 179.920 177.584 -0.152 0.000 1.175 73 A CA 1.771 53.755 52.037 -0.087 0.000 0.628 73 A CB -1.485 17.519 19.000 0.007 0.000 0.814 73 A HN 0.451 nan 8.150 nan 0.000 0.444 74 A N -0.095 122.655 122.820 -0.117 0.000 1.898 74 A HA -0.044 4.275 4.320 -0.000 0.000 0.216 74 A C 2.111 179.587 177.584 -0.181 0.000 1.181 74 A CA 1.395 53.361 52.037 -0.119 0.000 0.620 74 A CB -0.588 18.361 19.000 -0.085 0.000 0.819 74 A HN 0.484 nan 8.150 nan 0.000 0.442 75 I N -0.216 120.200 120.570 -0.257 0.000 2.163 75 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 75 I C 2.382 178.304 176.117 -0.325 0.000 1.085 75 I CA 1.352 62.469 61.300 -0.305 0.000 1.347 75 I CB -0.339 37.441 38.000 -0.367 0.000 1.044 75 I HN 0.309 nan 8.210 nan 0.000 0.408 76 L N 0.076 121.027 121.223 -0.453 0.000 2.083 76 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 76 L C 2.552 179.305 176.870 -0.195 0.000 1.083 76 L CA 1.190 55.818 54.840 -0.353 0.000 0.752 76 L CB -0.511 41.310 42.059 -0.397 0.000 0.899 76 L HN 0.227 nan 8.230 nan 0.000 0.433 77 E N 0.298 120.399 120.200 -0.165 0.000 2.152 77 E HA -0.198 4.151 4.350 -0.000 0.000 0.192 77 E C 1.718 178.266 176.600 -0.087 0.000 0.983 77 E CA 1.152 57.491 56.400 -0.101 0.000 0.818 77 E CB -0.018 29.634 29.700 -0.080 0.000 0.758 77 E HN 0.331 nan 8.360 nan 0.000 0.467 78 D N -0.606 119.729 120.400 -0.108 0.000 2.144 78 D HA -0.098 4.541 4.640 -0.000 0.000 0.200 78 D C 1.916 178.165 176.300 -0.085 0.000 0.978 78 D CA 0.878 54.824 54.000 -0.091 0.000 0.833 78 D CB 0.045 40.781 40.800 -0.107 0.000 0.961 78 D HN 0.116 nan 8.370 nan 0.000 0.470 79 V N 1.280 121.132 119.914 -0.104 0.000 2.295 79 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 79 V C 2.498 178.562 176.094 -0.050 0.000 1.049 79 V CA 1.476 63.725 62.300 -0.084 0.000 1.024 79 V CB -0.330 31.435 31.823 -0.098 0.000 0.648 79 V HN 0.132 nan 8.190 nan 0.000 0.447 80 R N -0.378 120.090 120.500 -0.052 0.000 2.096 80 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 80 R C 2.381 178.678 176.300 -0.005 0.000 1.127 80 R CA 1.887 57.970 56.100 -0.028 0.000 0.968 80 R CB -0.686 29.593 30.300 -0.034 0.000 0.861 80 R HN 0.508 nan 8.270 nan 0.000 0.440 81 T N 0.715 115.265 114.554 -0.006 0.000 2.737 81 T HA -0.086 4.263 4.350 -0.000 0.000 0.265 81 T C 2.004 176.749 174.700 0.075 0.000 1.038 81 T CA 1.279 63.392 62.100 0.023 0.000 1.144 81 T CB -0.152 68.722 68.868 0.010 0.000 0.866 81 T HN -0.006 nan 8.240 nan 0.000 0.434 82 V N 1.569 121.521 119.914 0.064 0.000 2.407 82 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 82 V C 2.591 178.818 176.094 0.222 0.000 1.055 82 V CA 1.708 64.105 62.300 0.161 0.000 1.049 82 V CB -0.633 31.172 31.823 -0.030 0.000 0.662 82 V HN 0.372 nan 8.190 nan 0.000 0.455 83 R N 0.011 120.568 120.500 0.095 0.000 2.066 83 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 83 R C 2.281 178.615 176.300 0.057 0.000 1.131 83 R CA 1.447 57.588 56.100 0.068 0.000 0.955 83 R CB -0.145 30.169 30.300 0.023 0.000 0.851 83 R HN 0.424 nan 8.270 nan 0.000 0.432 84 E N 0.861 121.089 120.200 0.047 0.000 2.153 84 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 84 E C 1.972 178.584 176.600 0.020 0.000 0.988 84 E CA 0.873 57.288 56.400 0.026 0.000 0.811 84 E CB -0.086 29.625 29.700 0.019 0.000 0.746 84 E HN 0.441 nan 8.360 nan 0.000 0.466 85 L N -0.492 120.764 121.223 0.055 0.000 2.465 85 L HA 0.023 4.363 4.340 -0.000 0.000 0.224 85 L C 1.376 178.158 176.870 -0.146 0.000 1.145 85 L CA 0.633 55.469 54.840 -0.008 0.000 0.834 85 L CB -0.224 41.898 42.059 0.105 0.000 0.944 85 L HN 0.248 nan 8.230 nan 0.000 0.451 86 G N -0.713 108.044 108.800 -0.072 0.000 2.131 86 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.223 86 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.223 86 G C 0.133 174.944 174.900 -0.148 0.000 0.990 86 G CA -0.567 44.465 45.100 -0.115 0.000 0.671 86 G HN 0.142 nan 8.290 nan 0.000 0.521 87 F N 0.854 120.805 119.950 0.002 0.000 2.506 87 F HA 0.341 4.868 4.527 -0.000 0.000 0.351 87 F C 0.185 175.992 175.800 0.012 0.000 1.136 87 F CA -0.951 57.060 58.000 0.018 0.000 1.298 87 F CB 0.813 39.823 39.000 0.016 0.000 1.145 87 F HN -0.070 nan 8.300 nan 0.000 0.593 88 P HA 0.142 nan 4.420 nan 0.000 0.236 88 P C 0.245 177.556 177.300 0.019 0.000 1.177 88 P CA 0.780 63.965 63.100 0.141 0.000 0.773 88 P CB 0.617 32.431 31.700 0.190 0.000 0.878 89 G N -0.371 108.369 108.800 -0.101 0.000 2.548 89 G HA2 0.558 4.518 3.960 -0.000 0.000 0.301 89 G HA3 0.558 4.518 3.960 -0.000 0.000 0.301 89 G C -2.101 172.539 174.900 -0.434 0.000 1.349 89 G CA -0.584 44.148 45.100 -0.613 0.000 0.792 89 G HN 0.229 nan 8.290 nan 0.000 0.481 90 L N -3.035 117.937 121.223 -0.419 0.000 2.720 90 L HA 0.925 5.265 4.340 -0.000 0.000 0.261 90 L C -1.204 175.590 176.870 -0.126 0.000 1.046 90 L CA -1.199 53.526 54.840 -0.191 0.000 0.886 90 L CB 1.588 43.556 42.059 -0.152 0.000 1.493 90 L HN 0.586 nan 8.230 nan 0.000 0.407 91 V N 0.056 119.929 119.914 -0.069 0.000 2.531 91 V HA 0.920 5.040 4.120 -0.000 0.000 0.301 91 V C -0.101 175.936 176.094 -0.094 0.000 1.034 91 V CA 0.230 62.499 62.300 -0.052 0.000 0.865 91 V CB 1.338 33.178 31.823 0.028 0.000 0.995 91 V HN 1.119 nan 8.190 nan 0.000 0.424 92 T N 2.080 116.461 114.554 -0.289 0.000 2.653 92 T HA 0.836 5.186 4.350 -0.000 0.000 0.306 92 T C -0.911 173.090 174.700 -1.164 0.000 1.426 92 T CA 0.088 61.929 62.100 -0.432 0.000 1.008 92 T CB 1.916 70.681 68.868 -0.172 0.000 1.692 92 T HN 1.511 nan 8.240 nan 0.000 0.483 93 G N 0.340 108.638 108.800 -0.837 0.000 2.433 93 G HA2 0.511 4.471 3.960 -0.000 0.000 0.306 93 G HA3 0.511 4.471 3.960 -0.000 0.000 0.306 93 G C -2.145 172.650 174.900 -0.176 0.000 1.627 93 G CA -0.204 44.237 45.100 -1.099 0.000 0.893 93 G HN 0.858 nan 8.290 nan 0.000 0.648 94 V N 2.478 122.449 119.914 0.095 0.000 2.638 94 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 94 V C -0.022 176.220 176.094 0.246 0.000 1.052 94 V CA -0.682 61.783 62.300 0.276 0.000 0.885 94 V CB 1.624 33.644 31.823 0.328 0.000 0.999 94 V HN 0.749 nan 8.190 nan 0.000 0.424 95 L N 3.073 124.414 121.223 0.197 0.000 2.301 95 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 95 L C -0.480 176.438 176.870 0.080 0.000 1.016 95 L CA -0.867 54.071 54.840 0.162 0.000 0.821 95 L CB 2.342 44.518 42.059 0.196 0.000 1.346 95 L HN 0.808 nan 8.230 nan 0.000 0.429 96 D N -0.388 120.045 120.400 0.055 0.000 2.466 96 D HA 0.209 4.849 4.640 -0.000 0.000 0.262 96 D C 0.891 177.200 176.300 0.015 0.000 1.177 96 D CA -0.606 53.406 54.000 0.019 0.000 1.035 96 D CB 0.871 41.677 40.800 0.009 0.000 1.105 96 D HN 0.296 nan 8.370 nan 0.000 0.551 97 V N -3.003 116.911 119.914 -0.000 0.000 3.078 97 V HA -0.039 4.081 4.120 -0.000 0.000 0.265 97 V C 0.430 176.524 176.094 0.000 0.000 1.122 97 V CA 1.337 63.634 62.300 -0.004 0.000 1.141 97 V CB -0.662 31.154 31.823 -0.011 0.000 0.735 97 V HN 0.414 nan 8.190 nan 0.000 0.498 98 D N 0.953 121.356 120.400 0.004 0.000 2.368 98 D HA 0.297 4.936 4.640 -0.000 0.000 0.218 98 D C 1.651 177.955 176.300 0.006 0.000 1.112 98 D CA 0.851 54.853 54.000 0.003 0.000 0.834 98 D CB 0.527 41.329 40.800 0.002 0.000 0.953 98 D HN 0.726 nan 8.370 nan 0.000 0.505 99 G N 1.503 110.312 108.800 0.016 0.000 2.160 99 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 99 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 99 G C 0.048 174.955 174.900 0.012 0.000 1.022 99 G CA -0.364 44.747 45.100 0.018 0.000 0.741 99 G HN 0.219 nan 8.290 nan 0.000 0.508 100 N N -0.749 117.965 118.700 0.023 0.000 2.335 100 N HA 0.531 5.270 4.740 -0.000 0.000 0.304 100 N C 0.357 175.891 175.510 0.040 0.000 1.135 100 N CA -0.548 52.512 53.050 0.017 0.000 0.817 100 N CB 2.082 40.576 38.487 0.012 0.000 1.294 100 N HN 0.024 nan 8.380 nan 0.000 0.497 101 V N 1.336 121.261 119.914 0.019 0.000 2.673 101 V HA -0.055 4.064 4.120 -0.000 0.000 0.303 101 V C 0.945 177.066 176.094 0.046 0.000 1.046 101 V CA 0.212 62.538 62.300 0.043 0.000 1.126 101 V CB 0.504 32.267 31.823 -0.100 0.000 0.934 101 V HN 0.623 nan 8.190 nan 0.000 0.487 108 K N 0.781 121.275 120.400 0.157 0.000 2.148 108 K HA 0.104 4.423 4.320 -0.000 0.000 0.204 108 K C 1.032 177.706 176.600 0.124 0.000 1.050 108 K CA 0.989 57.378 56.287 0.170 0.000 0.942 108 K CB 0.052 32.735 32.500 0.304 0.000 0.724 108 K HN 0.182 nan 8.250 nan 0.000 0.446 112 A N 0.534 123.354 122.820 -0.001 0.000 1.969 112 A HA 0.363 4.682 4.320 -0.000 0.000 0.218 112 A C 2.260 179.833 177.584 -0.019 0.000 1.169 112 A CA 2.288 54.314 52.037 -0.018 0.000 0.635 112 A CB -0.799 18.174 19.000 -0.044 0.000 0.810 112 A HN 1.587 nan 8.150 nan 0.000 0.445 113 A N -1.234 121.576 122.820 -0.017 0.000 2.015 113 A HA 0.352 4.672 4.320 -0.000 0.000 0.219 113 A C 2.158 179.734 177.584 -0.013 0.000 1.163 113 A CA 1.687 53.712 52.037 -0.020 0.000 0.646 113 A CB -1.213 17.773 19.000 -0.025 0.000 0.806 113 A HN 1.902 nan 8.150 nan 0.000 0.448 114 G N -0.040 108.756 108.800 -0.007 0.000 2.629 114 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.313 114 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.313 114 G C -0.473 174.423 174.900 -0.006 0.000 1.217 114 G CA 0.597 45.695 45.100 -0.004 0.000 0.994 114 G HN 0.588 nan 8.290 nan 0.000 0.549 115 P HA 0.224 nan 4.420 nan 0.000 0.241 115 P C 0.961 178.255 177.300 -0.011 0.000 1.191 115 P CA 0.232 63.329 63.100 -0.005 0.000 0.771 115 P CB -0.040 31.660 31.700 -0.001 0.000 0.929 116 L N 0.591 121.803 121.223 -0.019 0.000 2.485 116 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 116 L C 0.880 177.708 176.870 -0.071 0.000 1.207 116 L CA -0.573 54.241 54.840 -0.044 0.000 0.855 116 L CB 0.084 42.112 42.059 -0.051 0.000 1.114 116 L HN -0.043 nan 8.230 nan 0.000 0.485 117 A N 4.201 126.954 122.820 -0.112 0.000 2.395 117 A HA 0.439 4.759 4.320 -0.000 0.000 0.286 117 A C -0.123 177.349 177.584 -0.186 0.000 1.193 117 A CA -0.386 51.586 52.037 -0.108 0.000 0.852 117 A CB 0.019 18.987 19.000 -0.054 0.000 1.118 117 A HN 0.439 nan 8.150 nan 0.000 0.524 118 V N 3.523 123.380 119.914 -0.095 0.000 2.432 118 V HA 0.307 4.427 4.120 -0.000 0.000 0.275 118 V C 0.623 176.700 176.094 -0.028 0.000 1.043 118 V CA -0.114 62.137 62.300 -0.080 0.000 0.925 118 V CB 1.346 33.150 31.823 -0.031 0.000 0.985 118 V HN 0.860 nan 8.190 nan 0.000 0.466 119 T N 5.850 120.387 114.554 -0.028 0.000 2.767 119 T HA 0.441 4.790 4.350 -0.000 0.000 0.284 119 T C -0.574 174.124 174.700 -0.003 0.000 0.973 119 T CA -0.080 62.034 62.100 0.023 0.000 0.996 119 T CB 0.596 69.501 68.868 0.062 0.000 0.927 119 T HN 0.419 nan 8.240 nan 0.000 0.456 120 F N 5.537 125.412 119.950 -0.125 0.000 2.411 120 F HA 0.355 4.882 4.527 -0.001 0.000 0.355 120 F C 1.012 176.722 175.800 -0.149 0.000 1.117 120 F CA -0.659 57.225 58.000 -0.195 0.000 1.139 120 F CB 0.426 39.354 39.000 -0.120 0.000 1.120 120 F HN 0.725 nan 8.300 nan 0.000 0.493 121 H N 3.542 122.390 119.070 -0.370 0.000 2.277 121 H HA 0.389 4.945 4.556 -0.001 0.000 0.301 121 H C 0.923 176.135 175.328 -0.195 0.000 1.655 121 H CA -0.600 55.291 56.048 -0.260 0.000 1.483 121 H CB 0.007 29.609 29.762 -0.267 0.000 1.741 121 H HN 0.559 nan 8.280 nan 0.000 0.712 122 R N -0.386 120.157 120.500 0.071 0.000 2.397 122 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 122 R C 1.732 178.062 176.300 0.050 0.000 1.102 122 R CA 0.626 56.767 56.100 0.069 0.000 1.040 122 R CB -0.529 29.784 30.300 0.021 0.000 0.844 122 R HN 0.682 nan 8.270 nan 0.000 0.478 123 A N 0.763 123.489 122.820 -0.157 0.000 2.070 123 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 123 A C 1.783 179.451 177.584 0.140 0.000 1.159 123 A CA 0.797 52.579 52.037 -0.425 0.000 0.656 123 A CB -0.501 17.899 19.000 -1.000 0.000 0.800 123 A HN 0.413 nan 8.150 nan 0.000 0.453 124 F N 1.274 121.345 119.950 0.201 0.000 2.161 124 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 124 F C 0.842 176.711 175.800 0.116 0.000 1.089 124 F CA 1.052 59.194 58.000 0.236 0.000 1.282 124 F CB -0.125 39.008 39.000 0.223 0.000 1.010 124 F HN 0.177 nan 8.300 nan 0.000 0.485 128 A N 1.630 124.388 122.820 -0.104 0.000 1.873 128 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 128 A C 0.746 178.253 177.584 -0.129 0.000 1.186 128 A CA 1.870 53.852 52.037 -0.091 0.000 0.616 128 A CB -0.266 18.706 19.000 -0.048 0.000 0.823 128 A HN 0.878 nan 8.150 nan 0.000 0.442 129 N N -0.870 117.748 118.700 -0.137 0.000 2.569 129 N HA 0.363 5.103 4.740 -0.000 0.000 0.254 129 N C -2.431 172.959 175.510 -0.199 0.000 1.004 129 N CA -1.821 51.117 53.050 -0.188 0.000 0.904 129 N CB 1.662 40.026 38.487 -0.205 0.000 1.165 129 N HN -0.126 nan 8.380 nan 0.000 0.513 130 P HA -0.178 nan 4.420 nan 0.000 0.215 130 P C 1.102 178.401 177.300 -0.001 0.000 1.157 130 P CA 1.084 64.065 63.100 -0.199 0.000 0.874 130 P CB 0.355 31.998 31.700 -0.095 0.000 0.790 131 L N -2.714 118.439 121.223 -0.117 0.000 2.056 131 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 131 L C 2.561 179.446 176.870 0.025 0.000 1.078 131 L CA 1.388 56.117 54.840 -0.186 0.000 0.749 131 L CB -1.023 40.843 42.059 -0.322 0.000 0.901 131 L HN -0.011 nan 8.230 nan 0.000 0.433 132 Y N 0.199 120.452 120.300 -0.079 0.000 2.293 132 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 132 Y C 2.868 178.749 175.900 -0.030 0.000 1.137 132 Y CA 0.987 59.063 58.100 -0.040 0.000 1.202 132 Y CB -1.422 37.013 38.460 -0.043 0.000 0.990 132 Y HN 0.171 nan 8.280 nan 0.000 0.537 133 T N 0.557 115.187 114.554 0.127 0.000 2.821 133 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 133 T C 2.259 177.024 174.700 0.109 0.000 1.046 133 T CA 0.922 63.062 62.100 0.066 0.000 1.139 133 T CB -0.469 68.391 68.868 -0.013 0.000 0.871 133 T HN 0.202 nan 8.240 nan 0.000 0.454 134 L N 1.274 122.609 121.223 0.187 0.000 2.046 134 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 134 L C 2.540 179.466 176.870 0.094 0.000 1.077 134 L CA 1.021 55.935 54.840 0.124 0.000 0.747 134 L CB -0.660 41.471 42.059 0.119 0.000 0.896 134 L HN 0.237 nan 8.230 nan 0.000 0.432 135 N N 0.208 118.987 118.700 0.132 0.000 2.120 135 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 135 N C 1.585 177.112 175.510 0.029 0.000 1.024 135 N CA 1.238 54.355 53.050 0.113 0.000 0.852 135 N CB -0.607 37.956 38.487 0.127 0.000 1.003 135 N HN 0.342 nan 8.380 nan 0.000 0.424 136 N N 1.115 119.815 118.700 0.001 0.000 2.120 136 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 136 N C 1.916 177.378 175.510 -0.080 0.000 1.024 136 N CA 0.505 53.527 53.050 -0.047 0.000 0.852 136 N CB -0.399 38.047 38.487 -0.068 0.000 1.003 136 N HN 0.290 nan 8.380 nan 0.000 0.424 137 L N 0.452 121.608 121.223 -0.112 0.000 2.093 137 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 137 L C 2.390 179.222 176.870 -0.064 0.000 1.085 137 L CA 1.020 55.773 54.840 -0.145 0.000 0.755 137 L CB -0.521 41.422 42.059 -0.194 0.000 0.904 137 L HN 0.105 nan 8.230 nan 0.000 0.435 138 A N 0.135 122.937 122.820 -0.030 0.000 1.933 138 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 138 A C 2.197 179.773 177.584 -0.014 0.000 1.175 138 A CA 1.803 53.833 52.037 -0.011 0.000 0.628 138 A CB -0.417 18.589 19.000 0.010 0.000 0.814 138 A HN 0.392 nan 8.150 nan 0.000 0.444 139 E N 0.340 120.530 120.200 -0.017 0.000 2.110 139 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 139 E C 1.696 178.287 176.600 -0.015 0.000 0.988 139 E CA 1.245 57.635 56.400 -0.017 0.000 0.804 139 E CB -0.437 29.251 29.700 -0.021 0.000 0.745 139 E HN 0.598 nan 8.360 nan 0.000 0.458 140 L N -1.218 119.992 121.223 -0.021 0.000 2.291 140 L HA 0.127 4.467 4.340 -0.000 0.000 0.214 140 L C 1.555 178.423 176.870 -0.002 0.000 1.120 140 L CA 0.669 55.503 54.840 -0.009 0.000 0.799 140 L CB -0.168 41.884 42.059 -0.012 0.000 0.925 140 L HN 0.485 nan 8.230 nan 0.000 0.446 141 G N -0.085 108.711 108.800 -0.008 0.000 2.134 141 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.209 141 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.209 141 G C 0.251 175.149 174.900 -0.003 0.000 0.993 141 G CA -0.606 44.491 45.100 -0.004 0.000 0.669 141 G HN 0.079 nan 8.290 nan 0.000 0.519 142 I N 1.111 121.678 120.570 -0.006 0.000 2.710 142 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 142 I C 1.874 177.990 176.117 -0.001 0.000 1.181 142 I CA 1.085 62.386 61.300 0.002 0.000 1.430 142 I CB 0.827 38.823 38.000 -0.005 0.000 1.367 142 I HN 0.280 nan 8.210 nan 0.000 0.577 143 A N 8.203 131.025 122.820 0.005 0.000 1.898 143 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 143 A C 0.943 178.533 177.584 0.010 0.000 1.183 143 A CA 0.850 52.892 52.037 0.009 0.000 0.622 143 A CB 0.216 19.226 19.000 0.017 0.000 0.824 143 A HN 0.826 nan 8.150 nan 0.000 0.444 144 R N -2.737 117.772 120.500 0.014 0.000 2.734 144 R HA 0.735 5.075 4.340 -0.000 0.000 0.271 144 R C -1.809 174.483 176.300 -0.013 0.000 1.021 144 R CA -0.635 55.464 56.100 -0.002 0.000 0.893 144 R CB 1.613 31.926 30.300 0.021 0.000 1.244 144 R HN 0.183 nan 8.270 nan 0.000 0.464 145 V N 1.747 121.617 119.914 -0.073 0.000 2.709 145 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 145 V C -1.516 174.496 176.094 -0.137 0.000 1.062 145 V CA -1.064 61.169 62.300 -0.110 0.000 0.901 145 V CB 1.995 33.627 31.823 -0.319 0.000 1.003 145 V HN 0.680 nan 8.190 nan 0.000 0.425 146 L N 6.203 127.379 121.223 -0.078 0.000 2.265 146 L HA 0.837 5.177 4.340 -0.000 0.000 0.288 146 L C -0.076 176.764 176.870 -0.050 0.000 1.058 146 L CA 1.013 55.795 54.840 -0.095 0.000 0.809 146 L CB 1.277 43.254 42.059 -0.138 0.000 1.179 146 L HN 0.930 nan 8.230 nan 0.000 0.429 147 T N 1.509 116.036 114.554 -0.045 0.000 2.894 147 T HA 0.456 4.806 4.350 -0.000 0.000 0.309 147 T C 0.189 174.935 174.700 0.077 0.000 1.208 147 T CA 0.062 62.208 62.100 0.076 0.000 1.016 147 T CB 1.383 70.301 68.868 0.083 0.000 1.192 147 T HN 0.644 nan 8.240 nan 0.000 0.491 148 S N 1.229 117.005 115.700 0.126 0.000 2.601 148 S HA 0.458 4.927 4.470 -0.000 0.000 0.244 148 S C 1.514 176.195 174.600 0.135 0.000 1.001 148 S CA 0.375 58.644 58.200 0.114 0.000 0.984 148 S CB -0.083 63.174 63.200 0.095 0.000 0.842 148 S HN 1.977 nan 8.310 nan 0.000 0.474 149 G N 1.856 110.754 108.800 0.164 0.000 2.179 149 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 149 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 149 G C 0.325 175.295 174.900 0.117 0.000 1.010 149 G CA 0.144 45.334 45.100 0.151 0.000 0.736 149 G HN 0.688 nan 8.290 nan 0.000 0.513 150 Q N -2.578 117.296 119.800 0.123 0.000 2.503 150 Q HA -0.187 4.152 4.340 -0.000 0.000 0.267 150 Q C 0.538 176.565 176.000 0.045 0.000 1.030 150 Q CA 1.773 57.612 55.803 0.061 0.000 1.041 150 Q CB -0.873 27.868 28.738 0.004 0.000 1.406 150 Q HN 0.645 nan 8.270 nan 0.000 0.524 151 K N -0.614 119.822 120.400 0.060 0.000 2.346 151 K HA 0.383 4.703 4.320 -0.000 0.000 0.238 151 K C 1.349 177.981 176.600 0.054 0.000 1.039 151 K CA 0.231 56.546 56.287 0.048 0.000 0.861 151 K CB 0.963 33.491 32.500 0.046 0.000 1.278 151 K HN 0.058 nan 8.250 nan 0.000 0.460 152 S N -0.543 115.184 115.700 0.045 0.000 2.387 152 S HA -0.209 4.260 4.470 -0.000 0.000 0.230 152 S C 0.353 174.989 174.600 0.061 0.000 1.035 152 S CA 1.546 59.774 58.200 0.047 0.000 1.014 152 S CB -0.573 62.650 63.200 0.039 0.000 0.836 152 S HN 0.711 nan 8.310 nan 0.000 0.466 153 D N -1.605 118.838 120.400 0.072 0.000 2.596 153 D HA 0.732 5.371 4.640 -0.000 0.000 0.234 153 D C 0.561 176.937 176.300 0.127 0.000 1.181 153 D CA -0.351 53.706 54.000 0.095 0.000 0.856 153 D CB 1.231 42.089 40.800 0.098 0.000 1.498 153 D HN 0.020 nan 8.370 nan 0.000 0.446 154 A N 0.654 123.577 122.820 0.171 0.000 1.940 154 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 154 A C 1.881 179.684 177.584 0.365 0.000 1.176 154 A CA 1.316 53.516 52.037 0.270 0.000 0.631 154 A CB -0.766 18.360 19.000 0.211 0.000 0.814 154 A HN 0.594 nan 8.150 nan 0.000 0.446 155 L N -0.245 121.175 121.223 0.330 0.000 2.046 155 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 155 L C 2.465 179.314 176.870 -0.035 0.000 1.077 155 L CA 2.225 57.085 54.840 0.034 0.000 0.747 155 L CB -0.662 41.392 42.059 -0.008 0.000 0.896 155 L HN 0.497 nan 8.230 nan 0.000 0.432 156 Q N -0.994 118.819 119.800 0.022 0.000 2.170 156 Q HA -0.086 4.254 4.340 -0.000 0.000 0.203 156 Q C 1.545 177.551 176.000 0.010 0.000 0.976 156 Q CA 1.198 57.001 55.803 0.001 0.000 0.858 156 Q CB -0.320 28.430 28.738 0.020 0.000 0.907 156 Q HN 0.651 nan 8.270 nan 0.000 0.433 157 G N -0.168 108.662 108.800 0.050 0.000 3.371 157 G HA2 0.050 4.009 3.960 -0.000 0.000 0.248 157 G HA3 0.050 4.009 3.960 -0.000 0.000 0.248 157 G C 0.937 175.874 174.900 0.062 0.000 1.161 157 G CA -0.206 44.929 45.100 0.058 0.000 0.796 157 G HN 0.135 nan 8.290 nan 0.000 0.539 158 L N 1.833 123.068 121.223 0.021 0.000 2.093 158 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 158 L C 2.982 179.847 176.870 -0.008 0.000 1.085 158 L CA 2.392 57.228 54.840 -0.005 0.000 0.755 158 L CB -0.519 41.434 42.059 -0.176 0.000 0.904 158 L HN 0.305 nan 8.230 nan 0.000 0.435 159 S N -1.045 114.641 115.700 -0.023 0.000 2.382 159 S HA -0.247 4.223 4.470 -0.000 0.000 0.228 159 S C 2.122 176.729 174.600 0.011 0.000 1.027 159 S CA 1.252 59.444 58.200 -0.013 0.000 0.991 159 S CB -0.484 62.704 63.200 -0.020 0.000 0.823 159 S HN 0.396 nan 8.310 nan 0.000 0.469 160 K N 1.566 121.980 120.400 0.023 0.000 2.057 160 K HA 0.183 4.502 4.320 -0.000 0.000 0.206 160 K C 0.905 177.539 176.600 0.057 0.000 1.050 160 K CA 0.586 56.896 56.287 0.037 0.000 0.935 160 K CB -0.856 31.672 32.500 0.046 0.000 0.715 160 K HN 0.578 nan 8.250 nan 0.000 0.439 164 L N 1.645 122.900 121.223 0.052 0.000 2.083 164 L HA -0.048 4.291 4.340 -0.000 0.000 0.209 164 L C 2.417 179.334 176.870 0.080 0.000 1.083 164 L CA 1.282 56.157 54.840 0.058 0.000 0.752 164 L CB -0.411 41.685 42.059 0.061 0.000 0.899 164 L HN 0.166 nan 8.230 nan 0.000 0.433 165 I N 0.218 120.826 120.570 0.063 0.000 2.423 165 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 165 I C 2.605 178.765 176.117 0.073 0.000 1.151 165 I CA 1.004 62.340 61.300 0.060 0.000 1.421 165 I CB -0.387 37.643 38.000 0.051 0.000 1.079 165 I HN 0.210 nan 8.210 nan 0.000 0.431 166 A N -0.750 122.120 122.820 0.082 0.000 2.168 166 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 166 A C 0.970 178.619 177.584 0.109 0.000 1.152 166 A CA 0.512 52.597 52.037 0.079 0.000 0.716 166 A CB -0.794 18.248 19.000 0.070 0.000 0.794 166 A HN 0.410 nan 8.150 nan 0.000 0.465 167 H N 1.579 120.663 119.070 0.023 0.000 2.878 167 H HA 0.302 4.858 4.556 -0.000 0.000 0.290 167 H C 0.974 176.314 175.328 0.019 0.000 1.065 167 H CA -0.398 55.666 56.048 0.026 0.000 1.477 167 H CB 0.348 30.131 29.762 0.036 0.000 1.484 167 H HN 0.430 nan 8.280 nan 0.000 0.504 168 R N 3.803 124.165 120.500 -0.230 0.000 2.637 168 R HA 0.050 4.390 4.340 -0.000 0.000 0.269 168 R C -0.645 175.551 176.300 -0.172 0.000 1.089 168 R CA -0.023 55.984 56.100 -0.154 0.000 1.177 168 R CB 0.280 30.507 30.300 -0.122 0.000 1.091 168 R HN 0.851 nan 8.270 nan 0.000 0.540 169 D N -0.919 119.434 120.400 -0.078 0.000 2.723 169 D HA -0.183 4.456 4.640 -0.000 0.000 0.236 169 D C -0.769 175.523 176.300 -0.013 0.000 1.138 169 D CA 1.504 55.474 54.000 -0.049 0.000 0.676 169 D CB -1.056 39.706 40.800 -0.063 0.000 1.069 169 D HN 0.726 nan 8.370 nan 0.000 0.430 170 A N 0.146 122.975 122.820 0.015 0.000 2.387 170 A HA 0.822 5.142 4.320 -0.000 0.000 0.303 170 A C -2.216 175.375 177.584 0.012 0.000 1.145 170 A CA -1.054 51.013 52.037 0.050 0.000 0.801 170 A CB 1.564 20.643 19.000 0.132 0.000 1.342 170 A HN -0.036 nan 8.150 nan 0.000 0.440 171 P HA 0.302 nan 4.420 nan 0.000 0.272 171 P C -0.447 176.835 177.300 -0.029 0.000 1.240 171 P CA -0.134 62.951 63.100 -0.024 0.000 0.791 171 P CB 0.373 32.046 31.700 -0.045 0.000 0.978 172 I N 0.908 121.466 120.570 -0.020 0.000 2.710 172 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 172 I C 1.200 177.290 176.117 -0.045 0.000 1.181 172 I CA 0.141 61.431 61.300 -0.017 0.000 1.430 172 I CB -0.069 37.931 38.000 0.000 0.000 1.367 172 I HN 0.127 nan 8.210 nan 0.000 0.577 176 G N -0.235 108.495 108.800 -0.117 0.000 2.704 176 G HA2 0.940 4.899 3.960 -0.000 0.000 0.293 176 G HA3 0.940 4.899 3.960 -0.000 0.000 0.293 176 G C -0.200 174.687 174.900 -0.022 0.000 1.421 176 G CA 0.485 45.543 45.100 -0.069 0.000 0.870 176 G HN 2.656 nan 8.290 nan 0.000 0.492 177 A N -0.778 122.063 122.820 0.036 0.000 2.420 177 A HA 0.488 4.808 4.320 -0.000 0.000 0.654 177 A C 1.383 179.008 177.584 0.067 0.000 0.315 177 A CA 1.097 53.170 52.037 0.059 0.000 0.217 177 A CB -1.237 17.796 19.000 0.055 0.000 3.771 177 A HN 3.008 nan 8.150 nan 0.000 0.525 178 G N -0.386 108.460 108.800 0.077 0.000 2.157 178 G HA2 0.064 4.024 3.960 -0.000 0.000 0.248 178 G HA3 0.064 4.024 3.960 -0.000 0.000 0.248 178 G C 0.542 175.495 174.900 0.087 0.000 0.979 178 G CA 0.451 45.607 45.100 0.092 0.000 0.650 178 G HN 2.080 nan 8.290 nan 0.000 0.529 179 V N 2.204 122.120 119.914 0.005 0.000 2.521 179 V HA 0.599 4.718 4.120 -0.000 0.000 0.286 179 V C 0.872 176.970 176.094 0.006 0.000 1.034 179 V CA 0.844 63.101 62.300 -0.072 0.000 1.045 179 V CB 0.646 32.287 31.823 -0.304 0.000 0.974 179 V HN 0.839 nan 8.190 nan 0.000 0.480 180 R N 4.114 124.654 120.500 0.067 0.000 2.766 180 R HA 0.781 5.121 4.340 -0.000 0.000 0.270 180 R C 0.799 177.149 176.300 0.084 0.000 1.035 180 R CA -0.265 55.873 56.100 0.064 0.000 0.911 180 R CB 1.338 31.686 30.300 0.079 0.000 1.243 180 R HN 0.412 nan 8.270 nan 0.000 0.460 181 A N 0.448 123.309 122.820 0.067 0.000 1.908 181 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 181 A C 1.922 179.571 177.584 0.109 0.000 1.181 181 A CA 2.023 54.105 52.037 0.073 0.000 0.627 181 A CB -0.859 18.172 19.000 0.051 0.000 0.818 181 A HN 0.891 nan 8.150 nan 0.000 0.445 182 E N 0.204 120.472 120.200 0.112 0.000 2.153 182 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 182 E C 1.060 177.776 176.600 0.194 0.000 0.988 182 E CA 1.540 58.022 56.400 0.137 0.000 0.811 182 E CB -0.106 29.664 29.700 0.117 0.000 0.746 182 E HN 0.834 nan 8.360 nan 0.000 0.466 183 N N -0.344 118.463 118.700 0.178 0.000 2.171 183 N HA -0.055 4.685 4.740 -0.000 0.000 0.212 183 N C 1.434 177.000 175.510 0.093 0.000 1.184 183 N CA -0.081 53.052 53.050 0.138 0.000 0.888 183 N CB -0.118 38.525 38.487 0.260 0.000 1.038 183 N HN 0.072 nan 8.380 nan 0.000 0.517 184 L N 1.904 123.233 121.223 0.175 0.000 2.043 184 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 184 L C 2.216 179.139 176.870 0.087 0.000 1.075 184 L CA 2.226 57.197 54.840 0.219 0.000 0.752 184 L CB -1.176 40.954 42.059 0.120 0.000 0.891 184 L HN 0.529 nan 8.230 nan 0.000 0.432 185 H N -3.076 115.974 119.070 -0.034 0.000 2.460 185 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 185 H C 1.989 177.212 175.328 -0.175 0.000 1.103 185 H CA 2.096 58.049 56.048 -0.157 0.000 1.292 185 H CB -0.975 28.672 29.762 -0.192 0.000 1.376 185 H HN 0.597 nan 8.280 nan 0.000 0.531 186 H N -0.679 117.971 119.070 -0.699 0.000 2.357 186 H HA -0.020 4.535 4.556 -0.000 0.000 0.301 186 H C 1.279 176.336 175.328 -0.452 0.000 1.082 186 H CA 1.479 57.173 56.048 -0.591 0.000 1.342 186 H CB -0.079 29.219 29.762 -0.773 0.000 1.389 186 H HN 0.355 nan 8.280 nan 0.000 0.511 187 F N 0.122 120.046 119.950 -0.043 0.000 2.206 187 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 187 F C 2.103 177.865 175.800 -0.065 0.000 1.090 187 F CA 0.629 58.608 58.000 -0.034 0.000 1.323 187 F CB -0.303 38.680 39.000 -0.028 0.000 1.028 187 F HN 0.052 nan 8.300 nan 0.000 0.492 188 L N -0.260 120.973 121.223 0.016 0.000 2.017 188 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 188 L C 2.025 178.822 176.870 -0.121 0.000 1.073 188 L CA 1.228 55.962 54.840 -0.176 0.000 0.745 188 L CB -0.702 40.998 42.059 -0.599 0.000 0.894 188 L HN 0.059 nan 8.230 nan 0.000 0.432 189 D N 0.418 120.764 120.400 -0.089 0.000 2.178 189 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 189 D C 2.187 178.523 176.300 0.060 0.000 0.980 189 D CA 1.438 55.473 54.000 0.058 0.000 0.842 189 D CB -0.004 40.843 40.800 0.078 0.000 0.948 189 D HN 0.306 nan 8.370 nan 0.000 0.472 190 A N -0.145 122.690 122.820 0.025 0.000 2.121 190 A HA 0.238 4.557 4.320 -0.000 0.000 0.218 190 A C 1.853 179.472 177.584 0.057 0.000 1.154 190 A CA 1.620 53.674 52.037 0.029 0.000 0.679 190 A CB -0.301 18.701 19.000 0.002 0.000 0.795 190 A HN 0.313 nan 8.150 nan 0.000 0.458 191 G N -1.895 106.950 108.800 0.074 0.000 2.131 191 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.223 191 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.223 191 G C 0.099 175.046 174.900 0.079 0.000 0.990 191 G CA -0.031 45.118 45.100 0.082 0.000 0.671 191 G HN 0.800 nan 8.290 nan 0.000 0.521 192 V N 1.453 121.424 119.914 0.095 0.000 2.585 192 V HA 0.191 4.311 4.120 -0.000 0.000 0.296 192 V C 2.031 178.166 176.094 0.068 0.000 1.035 192 V CA 0.508 62.864 62.300 0.094 0.000 1.084 192 V CB 1.298 33.210 31.823 0.148 0.000 0.953 192 V HN 0.311 nan 8.190 nan 0.000 0.483 193 L N 3.073 124.324 121.223 0.048 0.000 2.240 193 L HA 0.169 4.509 4.340 -0.000 0.000 0.211 193 L C 0.800 177.686 176.870 0.026 0.000 1.106 193 L CA 1.098 55.961 54.840 0.038 0.000 0.793 193 L CB -0.014 42.063 42.059 0.029 0.000 0.927 193 L HN 0.711 nan 8.230 nan 0.000 0.446 194 E N -0.492 119.717 120.200 0.015 0.000 2.356 194 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 194 E C -1.373 175.214 176.600 -0.021 0.000 0.904 194 E CA -0.533 55.867 56.400 0.000 0.000 0.757 194 E CB 3.036 32.737 29.700 0.001 0.000 1.232 194 E HN -0.121 nan 8.360 nan 0.000 0.442 195 V N -1.057 118.834 119.914 -0.039 0.000 2.823 195 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 195 V C -0.720 175.352 176.094 -0.037 0.000 1.072 195 V CA -0.764 61.482 62.300 -0.091 0.000 0.937 195 V CB 1.980 33.713 31.823 -0.149 0.000 1.013 195 V HN 0.785 nan 8.190 nan 0.000 0.430 196 H N 2.539 121.515 119.070 -0.156 0.000 2.547 196 H HA 0.749 5.304 4.556 -0.000 0.000 0.342 196 H C -1.315 173.945 175.328 -0.114 0.000 1.048 196 H CA 0.079 56.059 56.048 -0.113 0.000 1.204 196 H CB 2.041 31.749 29.762 -0.089 0.000 1.493 196 H HN 0.957 nan 8.280 nan 0.000 0.511 197 S N 2.666 118.126 115.700 -0.401 0.000 2.541 197 S HA 0.342 4.812 4.470 -0.000 0.000 0.280 197 S C -0.221 174.202 174.600 -0.294 0.000 1.112 197 S CA -0.571 57.489 58.200 -0.234 0.000 0.925 197 S CB 1.447 64.570 63.200 -0.128 0.000 1.067 197 S HN 0.616 nan 8.310 nan 0.000 0.479 198 S N 2.524 118.165 115.700 -0.098 0.000 2.574 198 S HA 0.357 4.827 4.470 -0.000 0.000 0.242 198 S C 0.537 175.207 174.600 0.117 0.000 0.982 198 S CA -0.006 58.198 58.200 0.008 0.000 0.977 198 S CB -0.037 63.224 63.200 0.102 0.000 0.814 198 S HN 1.086 nan 8.310 nan 0.000 0.464 199 A N 1.639 124.478 122.820 0.032 0.000 2.538 199 A HA 0.383 4.703 4.320 -0.000 0.000 0.280 199 A C 0.998 178.591 177.584 0.014 0.000 0.987 199 A CA 1.050 53.104 52.037 0.028 0.000 0.992 199 A CB -0.916 18.076 19.000 -0.014 0.000 0.841 199 A HN 0.665 nan 8.150 nan 0.000 0.478 200 G N 0.271 109.064 108.800 -0.010 0.000 2.341 200 G HA2 0.866 4.826 3.960 -0.000 0.000 0.299 200 G HA3 0.866 4.826 3.960 -0.000 0.000 0.299 200 G C -0.786 173.873 174.900 -0.403 0.000 1.274 200 G CA 0.175 45.107 45.100 -0.280 0.000 0.853 200 G HN 2.331 nan 8.290 nan 0.000 0.493 201 A N -1.817 120.493 122.820 -0.850 0.000 2.586 201 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 201 A C -2.328 174.876 177.584 -0.635 0.000 1.062 201 A CA -0.691 51.045 52.037 -0.502 0.000 0.666 201 A CB 0.491 19.403 19.000 -0.146 0.000 1.281 201 A HN 1.031 nan 8.150 nan 0.000 0.421 202 W N 1.843 123.084 121.300 -0.099 0.000 2.388 202 W HA 0.489 5.149 4.660 -0.001 0.000 0.308 202 W C 0.911 177.435 176.519 0.009 0.000 1.263 202 W CA 0.311 57.662 57.345 0.010 0.000 1.286 202 W CB 0.997 30.532 29.460 0.125 0.000 1.294 202 W HN 0.755 nan 8.180 nan 0.000 0.493 203 Q N 2.751 122.652 119.800 0.168 0.000 2.235 203 Q HA 0.751 5.091 4.340 -0.000 0.000 0.250 203 Q C -0.011 176.143 176.000 0.257 0.000 0.909 203 Q CA -0.954 54.936 55.803 0.144 0.000 0.910 203 Q CB 1.549 30.316 28.738 0.048 0.000 1.223 203 Q HN 0.490 nan 8.270 nan 0.000 0.432 204 A N 2.286 125.258 122.820 0.254 0.000 2.425 204 A HA 0.251 4.571 4.320 -0.000 0.000 0.242 204 A C 0.207 177.983 177.584 0.321 0.000 1.077 204 A CA -0.118 52.145 52.037 0.377 0.000 0.781 204 A CB 0.605 19.691 19.000 0.144 0.000 1.020 204 A HN 0.811 nan 8.150 nan 0.000 0.494 205 S N 2.143 118.133 115.700 0.483 0.000 2.564 205 S HA 0.444 4.914 4.470 -0.000 0.000 0.278 205 S C -1.289 173.423 174.600 0.186 0.000 1.333 205 S CA -0.978 57.387 58.200 0.276 0.000 1.048 205 S CB -0.052 63.319 63.200 0.285 0.000 0.900 205 S HN 0.705 nan 8.310 nan 0.000 0.505 209 Y N 1.276 121.591 120.300 0.026 0.000 2.477 209 Y HA 0.603 5.153 4.550 -0.000 0.000 0.347 209 Y C -1.217 174.700 175.900 0.028 0.000 0.981 209 Y CA -0.763 57.350 58.100 0.022 0.000 1.033 209 Y CB 1.491 39.962 38.460 0.019 0.000 1.245 209 Y HN -0.176 nan 8.280 nan 0.000 0.455 210 R N 4.222 124.233 120.500 -0.815 0.000 2.604 210 R HA 0.346 4.685 4.340 -0.000 0.000 0.281 210 R C -1.200 174.658 176.300 -0.736 0.000 1.020 210 R CA -0.983 54.778 56.100 -0.565 0.000 0.899 210 R CB 2.175 32.326 30.300 -0.247 0.000 1.205 210 R HN 0.815 nan 8.270 nan 0.000 0.450 226 S N 0.836 116.391 115.700 -0.241 0.000 2.514 226 S HA 0.490 4.960 4.470 -0.000 0.000 0.223 226 S C 0.265 174.942 174.600 0.128 0.000 1.046 226 S CA -0.066 57.942 58.200 -0.320 0.000 0.914 226 S CB 0.226 63.186 63.200 -0.399 0.000 0.807 226 S HN 0.436 nan 8.310 nan 0.000 0.497 227 R N 0.070 120.737 120.500 0.280 0.000 2.604 227 R HA 0.350 4.690 4.340 -0.000 0.000 0.281 227 R C -1.977 174.317 176.300 -0.010 0.000 1.020 227 R CA -0.636 55.566 56.100 0.169 0.000 0.899 227 R CB 1.292 31.630 30.300 0.064 0.000 1.205 227 R HN 0.278 nan 8.270 nan 0.000 0.450 228 Y N 4.290 124.278 120.300 -0.521 0.000 2.404 228 Y HA 0.386 4.936 4.550 -0.000 0.000 0.344 228 Y C -0.664 175.020 175.900 -0.360 0.000 0.970 228 Y CA -0.671 56.917 58.100 -0.853 0.000 1.180 228 Y CB 0.710 38.260 38.460 -1.517 0.000 1.138 228 Y HN 0.404 nan 8.280 nan 0.000 0.510 229 I N 6.823 127.027 120.570 -0.611 0.000 2.603 229 I HA 0.265 4.435 4.170 -0.000 0.000 0.300 229 I C -0.272 175.617 176.117 -0.381 0.000 1.017 229 I CA -1.135 59.971 61.300 -0.324 0.000 1.098 229 I CB 1.459 39.341 38.000 -0.195 0.000 1.279 229 I HN 0.322 nan 8.210 nan 0.000 0.437 230 V N 4.242 124.058 119.914 -0.163 0.000 2.811 230 V HA 0.099 4.219 4.120 -0.000 0.000 0.302 230 V C 0.033 176.054 176.094 -0.122 0.000 1.063 230 V CA 0.038 62.268 62.300 -0.116 0.000 1.088 230 V CB 1.169 32.964 31.823 -0.048 0.000 0.982 230 V HN 0.795 nan 8.190 nan 0.000 0.485 231 D N 4.374 124.714 120.400 -0.100 0.000 2.456 231 D HA 0.313 4.953 4.640 -0.000 0.000 0.219 231 D C 1.033 177.304 176.300 -0.048 0.000 1.126 231 D CA 0.455 54.410 54.000 -0.075 0.000 0.890 231 D CB 1.160 41.922 40.800 -0.063 0.000 1.025 231 D HN 0.695 nan 8.370 nan 0.000 0.511 232 G N 2.894 111.668 108.800 -0.043 0.000 2.450 232 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 232 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 232 G C 1.398 176.284 174.900 -0.024 0.000 1.130 232 G CA 0.944 46.025 45.100 -0.032 0.000 0.760 232 G HN 0.571 nan 8.290 nan 0.000 0.557 233 A N 1.055 123.862 122.820 -0.021 0.000 1.930 233 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 233 A C 2.795 180.373 177.584 -0.010 0.000 1.175 233 A CA 2.090 54.119 52.037 -0.013 0.000 0.627 233 A CB -0.667 18.327 19.000 -0.011 0.000 0.815 233 A HN 0.737 nan 8.150 nan 0.000 0.443 234 A N -0.557 122.255 122.820 -0.013 0.000 1.930 234 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 234 A C 2.203 179.781 177.584 -0.010 0.000 1.175 234 A CA 1.649 53.683 52.037 -0.006 0.000 0.627 234 A CB -0.826 18.170 19.000 -0.007 0.000 0.815 234 A HN 0.355 nan 8.150 nan 0.000 0.443 235 V N -0.090 119.812 119.914 -0.020 0.000 2.295 235 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 235 V C 3.057 179.141 176.094 -0.016 0.000 1.049 235 V CA 1.957 64.242 62.300 -0.026 0.000 1.024 235 V CB -1.229 30.573 31.823 -0.034 0.000 0.648 235 V HN 0.606 nan 8.190 nan 0.000 0.447 236 A N -0.464 122.349 122.820 -0.013 0.000 1.902 236 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 236 A C 1.590 179.174 177.584 -0.000 0.000 1.181 236 A CA 1.320 53.353 52.037 -0.007 0.000 0.623 236 A CB -0.363 18.633 19.000 -0.006 0.000 0.818 236 A HN 0.668 nan 8.150 nan 0.000 0.443 240 G N 1.654 110.465 108.800 0.019 0.000 2.418 240 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 240 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 240 G C 1.483 176.405 174.900 0.037 0.000 1.158 240 G CA 1.212 46.326 45.100 0.023 0.000 0.771 240 G HN 0.247 nan 8.290 nan 0.000 0.545 241 I N 0.530 121.124 120.570 0.041 0.000 2.226 241 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 241 I C 2.651 178.819 176.117 0.084 0.000 1.100 241 I CA 0.862 62.197 61.300 0.058 0.000 1.374 241 I CB -0.179 37.853 38.000 0.055 0.000 1.057 241 I HN 0.164 nan 8.210 nan 0.000 0.413 242 I N 0.484 121.094 120.570 0.067 0.000 2.226 242 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 242 I C 2.460 178.642 176.117 0.108 0.000 1.100 242 I CA 1.474 62.825 61.300 0.084 0.000 1.374 242 I CB -0.397 37.633 38.000 0.050 0.000 1.057 242 I HN 0.252 nan 8.210 nan 0.000 0.413 243 E N 0.661 120.902 120.200 0.069 0.000 2.051 243 E HA -0.225 4.124 4.350 -0.000 0.000 0.192 243 E C 2.344 178.978 176.600 0.058 0.000 0.991 243 E CA 1.091 57.523 56.400 0.054 0.000 0.799 243 E CB -0.117 29.603 29.700 0.033 0.000 0.748 243 E HN 0.350 nan 8.360 nan 0.000 0.449 244 R N -0.120 120.417 120.500 0.062 0.000 2.120 244 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 244 R C 2.287 178.628 176.300 0.068 0.000 1.123 244 R CA 1.446 57.577 56.100 0.052 0.000 0.975 244 R CB -0.337 29.991 30.300 0.047 0.000 0.866 244 R HN 0.262 nan 8.270 nan 0.000 0.446 245 H N 0.015 119.097 119.070 0.019 0.000 2.387 245 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 245 H C 1.959 177.299 175.328 0.021 0.000 1.090 245 H CA 1.869 57.931 56.048 0.024 0.000 1.332 245 H CB 0.195 29.981 29.762 0.039 0.000 1.386 245 H HN 0.213 nan 8.280 nan 0.000 0.516 246 Q N -0.662 119.140 119.800 0.002 0.000 2.212 246 Q HA 0.027 4.367 4.340 -0.000 0.000 0.199 246 Q C 2.232 178.201 176.000 -0.052 0.000 0.950 246 Q CA 0.690 56.467 55.803 -0.043 0.000 0.863 246 Q CB -0.018 28.741 28.738 0.034 0.000 0.944 246 Q HN 0.536 nan 8.270 nan 0.000 0.465 247 A N 0.880 123.685 122.820 -0.025 0.000 1.824 247 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 247 A C 1.148 178.709 177.584 -0.039 0.000 1.209 247 A CA 1.463 53.487 52.037 -0.022 0.000 0.614 247 A CB -0.087 18.910 19.000 -0.006 0.000 0.852 247 A HN 0.224 nan 8.150 nan 0.000 0.447 248 K N 0.000 120.374 120.400 -0.043 0.000 2.780 248 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 248 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 248 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543