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 3e5b_1_C DATA FIRST_RESID 2 DATA SEQUENCE TDFYSLIPSA PKGRFDGIER AHTAEDVKRL RGSVEIKYSL AEMGANRLWK DATA SEQUENCE LIHEEDFVNA LGALSGNQAM QMVRAGLKAI YLSGWQVAAD ANTASAMYPD DATA SEQUENCE QSLYPANAGP ELAKRINRTL QRADQIETAE GKGLSVDTWF APIVADAEAG DATA SEQUENCE FGGPLDAFEI MKAYIEAGAA GVHFEDQLAS XXXXXXXXGK VLIPTAAHIR DATA SEQUENCE NLNAARLAAD VMGTPTLIVA RTDAEAAKLL TSDIDERDQP FVDYEAGRTA DATA SEQUENCE EGFYQVKNGI EPCIARAIAY APYCDLIWME TSKPDLAQAR RFAEAVHKAH DATA SEQUENCE PGKLLAYNCS PSFNWKKNLD DATIAKFQRE LGAMGYKFQF ITLAGFHQLN DATA SEQUENCE YGMFELARGY KDRQMAAYSE LQQAEFAAEA DGYTATKHQR EVGTGYFDAV DATA SEQUENCE SLAITG 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 0.000 174.808 174.700 0.179 0.000 1.109 2 T CA 0.000 62.252 62.100 0.254 0.000 1.349 2 T CB 0.000 68.910 68.868 0.070 0.000 0.612 3 D N 0.234 120.675 120.400 0.068 0.000 2.271 3 D HA 0.326 4.966 4.640 -0.000 0.000 0.206 3 D C 1.090 177.259 176.300 -0.219 0.000 0.967 3 D CA 0.370 54.293 54.000 -0.128 0.000 0.867 3 D CB -0.089 40.536 40.800 -0.292 0.000 0.960 3 D HN 0.406 nan 8.370 nan 0.000 0.509 4 F N -0.498 119.460 119.950 0.013 0.000 2.335 4 F HA -0.003 4.523 4.527 -0.001 0.000 0.296 4 F C 1.853 177.600 175.800 -0.088 0.000 1.091 4 F CA 0.476 58.390 58.000 -0.144 0.000 1.399 4 F CB -0.597 38.158 39.000 -0.409 0.000 1.067 4 F HN -0.001 nan 8.300 nan 0.000 0.520 5 Y N -0.568 119.874 120.300 0.237 0.000 2.274 5 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 5 Y C 2.794 178.770 175.900 0.126 0.000 1.145 5 Y CA 1.452 59.685 58.100 0.222 0.000 1.203 5 Y CB -0.934 37.633 38.460 0.179 0.000 0.984 5 Y HN 0.070 nan 8.280 nan 0.000 0.533 6 S N 0.094 115.922 115.700 0.214 0.000 2.382 6 S HA -0.165 4.304 4.470 -0.000 0.000 0.228 6 S C 1.791 176.441 174.600 0.084 0.000 1.027 6 S CA 1.351 59.616 58.200 0.110 0.000 0.991 6 S CB -0.439 62.788 63.200 0.044 0.000 0.823 6 S HN 0.495 nan 8.310 nan 0.000 0.469 7 L N -0.176 121.093 121.223 0.077 0.000 2.307 7 L HA 0.354 4.694 4.340 -0.000 0.000 0.211 7 L C -0.046 176.884 176.870 0.101 0.000 1.099 7 L CA 0.344 55.227 54.840 0.072 0.000 0.816 7 L CB -0.024 42.074 42.059 0.064 0.000 0.952 7 L HN 0.240 nan 8.230 nan 0.000 0.455 8 I N 0.246 120.894 120.570 0.130 0.000 2.442 8 I HA 0.185 4.354 4.170 -0.000 0.000 0.279 8 I C -1.672 174.531 176.117 0.145 0.000 1.081 8 I CA -1.498 59.886 61.300 0.141 0.000 1.197 8 I CB 1.048 39.158 38.000 0.184 0.000 1.394 8 I HN -0.190 nan 8.210 nan 0.000 0.488 9 P HA -0.156 nan 4.420 nan 0.000 0.216 9 P C 1.357 178.715 177.300 0.096 0.000 1.150 9 P CA 1.177 64.338 63.100 0.102 0.000 0.837 9 P CB 0.154 31.898 31.700 0.072 0.000 0.786 10 S N -1.792 113.956 115.700 0.079 0.000 2.593 10 S HA 0.299 4.769 4.470 -0.000 0.000 0.217 10 S C 1.022 175.643 174.600 0.035 0.000 0.966 10 S CA -0.239 57.994 58.200 0.055 0.000 0.914 10 S CB -0.885 62.342 63.200 0.044 0.000 0.776 10 S HN 0.109 nan 8.310 nan 0.000 0.523 11 A N 3.801 126.647 122.820 0.044 0.000 2.488 11 A HA 0.536 4.856 4.320 -0.000 0.000 0.249 11 A C -1.752 175.845 177.584 0.021 0.000 1.083 11 A CA -1.201 50.805 52.037 -0.052 0.000 0.768 11 A CB -0.249 18.696 19.000 -0.091 0.000 1.017 11 A HN 0.430 nan 8.150 nan 0.000 0.496 12 P HA 0.222 nan 4.420 nan 0.000 0.274 12 P C -0.726 176.632 177.300 0.097 0.000 1.256 12 P CA -0.520 62.606 63.100 0.044 0.000 0.795 12 P CB 0.477 32.236 31.700 0.097 0.000 1.038 13 K N 0.204 120.654 120.400 0.084 0.000 2.451 13 K HA 0.306 4.626 4.320 -0.000 0.000 0.280 13 K C 1.209 177.877 176.600 0.112 0.000 1.020 13 K CA 0.930 57.242 56.287 0.042 0.000 1.008 13 K CB -0.583 31.915 32.500 -0.004 0.000 0.917 13 K HN 0.839 nan 8.250 nan 0.000 0.478 14 G N 2.036 110.916 108.800 0.133 0.000 2.179 14 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 14 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 14 G C 0.998 176.029 174.900 0.218 0.000 0.977 14 G CA 0.587 45.800 45.100 0.188 0.000 0.641 14 G HN 0.619 nan 8.290 nan 0.000 0.533 15 R N 0.272 120.779 120.500 0.011 0.000 2.096 15 R HA 0.036 4.375 4.340 -0.000 0.000 0.240 15 R C 1.555 177.429 176.300 -0.710 0.000 1.139 15 R CA 2.026 57.701 56.100 -0.709 0.000 0.952 15 R CB -0.664 28.919 30.300 -1.196 0.000 0.854 15 R HN 0.471 nan 8.270 nan 0.000 0.436 16 F N 0.919 120.829 119.950 -0.067 0.000 2.819 16 F HA 0.295 4.821 4.527 -0.001 0.000 0.294 16 F C -0.372 175.462 175.800 0.058 0.000 1.166 16 F CA -1.091 56.848 58.000 -0.102 0.000 1.374 16 F CB -0.191 38.628 39.000 -0.301 0.000 0.956 16 F HN -0.172 nan 8.300 nan 0.000 0.509 17 D N 0.369 120.914 120.400 0.242 0.000 2.343 17 D HA 0.391 5.031 4.640 -0.000 0.000 0.255 17 D C 1.335 177.736 176.300 0.170 0.000 1.187 17 D CA 0.752 54.877 54.000 0.208 0.000 0.875 17 D CB 1.180 42.093 40.800 0.188 0.000 1.136 17 D HN 0.440 nan 8.370 nan 0.000 0.469 18 G N 2.337 111.212 108.800 0.125 0.000 2.159 18 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 18 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 18 G C 0.139 175.056 174.900 0.029 0.000 0.977 18 G CA -0.398 44.756 45.100 0.090 0.000 0.652 18 G HN 0.441 nan 8.290 nan 0.000 0.531 19 I N 1.276 121.863 120.570 0.028 0.000 2.321 19 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 19 I C 0.277 176.306 176.117 -0.146 0.000 0.998 19 I CA -1.090 60.181 61.300 -0.050 0.000 1.227 19 I CB 1.240 39.266 38.000 0.043 0.000 1.368 19 I HN 0.167 nan 8.210 nan 0.000 0.466 20 E N 5.946 125.983 120.200 -0.271 0.000 2.179 20 E HA 0.546 4.895 4.350 -0.000 0.000 0.275 20 E C -0.632 175.840 176.600 -0.213 0.000 0.945 20 E CA -0.739 55.495 56.400 -0.276 0.000 0.792 20 E CB 2.021 31.500 29.700 -0.369 0.000 1.125 20 E HN 0.378 nan 8.360 nan 0.000 0.397 21 R N 1.132 121.500 120.500 -0.221 0.000 2.637 21 R HA 0.446 4.786 4.340 -0.000 0.000 0.291 21 R C 0.200 176.414 176.300 -0.142 0.000 0.963 21 R CA -0.333 55.590 56.100 -0.295 0.000 0.901 21 R CB 1.495 31.303 30.300 -0.820 0.000 1.160 21 R HN 0.606 nan 8.270 nan 0.000 0.457 22 A N 2.068 124.866 122.820 -0.037 0.000 2.123 22 A HA -0.012 4.307 4.320 -0.000 0.000 0.214 22 A C 0.503 178.119 177.584 0.053 0.000 1.152 22 A CA 0.684 52.749 52.037 0.046 0.000 0.728 22 A CB -0.353 18.687 19.000 0.067 0.000 0.814 22 A HN 0.754 nan 8.150 nan 0.000 0.464 23 H N -0.754 118.339 119.070 0.038 0.000 2.615 23 H HA 0.586 5.142 4.556 -0.000 0.000 0.346 23 H C -0.212 175.219 175.328 0.171 0.000 1.200 23 H CA 0.134 56.224 56.048 0.070 0.000 1.264 23 H CB 0.320 30.113 29.762 0.052 0.000 1.699 23 H HN 0.107 nan 8.280 nan 0.000 0.567 24 T N -3.360 111.336 114.554 0.237 0.000 2.912 24 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 24 T C 1.413 176.238 174.700 0.209 0.000 0.989 24 T CA -0.338 61.878 62.100 0.192 0.000 0.995 24 T CB 1.288 70.196 68.868 0.066 0.000 1.077 24 T HN 0.745 nan 8.240 nan 0.000 0.531 25 A N -0.123 122.578 122.820 -0.198 0.000 2.019 25 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 25 A C 2.199 179.722 177.584 -0.101 0.000 1.164 25 A CA 1.805 53.615 52.037 -0.378 0.000 0.644 25 A CB -1.093 17.465 19.000 -0.736 0.000 0.805 25 A HN 1.009 nan 8.150 nan 0.000 0.449 26 E N -0.076 120.089 120.200 -0.059 0.000 2.107 26 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 26 E C 1.221 177.832 176.600 0.020 0.000 0.982 26 E CA 1.093 57.481 56.400 -0.021 0.000 0.809 26 E CB -0.018 29.671 29.700 -0.019 0.000 0.756 26 E HN 0.544 nan 8.360 nan 0.000 0.459 27 D N -0.137 120.300 120.400 0.062 0.000 2.104 27 D HA -0.160 4.479 4.640 -0.000 0.000 0.194 27 D C 2.035 178.369 176.300 0.057 0.000 0.994 27 D CA 1.160 55.202 54.000 0.069 0.000 0.830 27 D CB -0.248 40.628 40.800 0.125 0.000 0.959 27 D HN 0.111 nan 8.370 nan 0.000 0.452 28 V N 1.613 121.591 119.914 0.106 0.000 2.231 28 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 28 V C 2.394 178.520 176.094 0.053 0.000 1.054 28 V CA 1.778 64.131 62.300 0.089 0.000 1.015 28 V CB -0.485 31.430 31.823 0.154 0.000 0.638 28 V HN 0.190 nan 8.190 nan 0.000 0.444 29 K N -0.370 120.050 120.400 0.034 0.000 2.160 29 K HA -0.195 4.124 4.320 -0.000 0.000 0.206 29 K C 2.371 178.984 176.600 0.020 0.000 1.047 29 K CA 1.439 57.738 56.287 0.021 0.000 0.930 29 K CB -0.279 32.223 32.500 0.003 0.000 0.720 29 K HN 0.396 nan 8.250 nan 0.000 0.450 30 R N 0.482 120.993 120.500 0.017 0.000 2.115 30 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 30 R C 1.816 178.125 176.300 0.015 0.000 1.111 30 R CA 0.939 57.046 56.100 0.012 0.000 0.976 30 R CB -0.034 30.269 30.300 0.005 0.000 0.870 30 R HN 0.185 nan 8.270 nan 0.000 0.445 31 L N -0.631 120.605 121.223 0.021 0.000 2.667 31 L HA 0.201 4.540 4.340 -0.000 0.000 0.232 31 L C 2.043 178.953 176.870 0.067 0.000 1.138 31 L CA -0.025 54.832 54.840 0.029 0.000 0.921 31 L CB 0.117 42.177 42.059 0.002 0.000 1.180 31 L HN 0.011 nan 8.230 nan 0.000 0.487 32 R N 0.658 121.194 120.500 0.059 0.000 2.210 32 R HA 0.215 4.555 4.340 -0.000 0.000 0.203 32 R C 0.826 177.165 176.300 0.065 0.000 1.010 32 R CA 0.720 56.861 56.100 0.070 0.000 1.008 32 R CB 0.339 30.675 30.300 0.060 0.000 0.923 32 R HN 0.278 nan 8.270 nan 0.000 0.469 33 G N -0.827 108.004 108.800 0.050 0.000 2.757 33 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.638 33 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.638 33 G C 0.159 175.079 174.900 0.033 0.000 1.344 33 G CA -0.095 45.030 45.100 0.042 0.000 0.855 33 G HN 0.310 nan 8.290 nan 0.000 0.537 34 S N -1.889 113.826 115.700 0.026 0.000 2.556 34 S HA 0.534 5.004 4.470 -0.000 0.000 0.216 34 S C 0.596 175.206 174.600 0.017 0.000 0.970 34 S CA 0.891 59.102 58.200 0.019 0.000 0.912 34 S CB 0.615 63.824 63.200 0.014 0.000 0.790 34 S HN 1.506 nan 8.310 nan 0.000 0.504 35 V N 1.612 121.538 119.914 0.020 0.000 2.656 35 V HA 0.426 4.545 4.120 -0.000 0.000 0.307 35 V C -0.599 175.503 176.094 0.014 0.000 1.051 35 V CA -0.891 61.416 62.300 0.011 0.000 0.893 35 V CB 1.952 33.779 31.823 0.006 0.000 0.999 35 V HN 0.451 nan 8.190 nan 0.000 0.426 36 E N 4.576 124.777 120.200 0.002 0.000 2.223 36 E HA 0.456 4.806 4.350 -0.000 0.000 0.282 36 E C -1.154 175.417 176.600 -0.048 0.000 1.046 36 E CA -0.267 56.131 56.400 -0.003 0.000 0.857 36 E CB 0.802 30.500 29.700 -0.002 0.000 1.055 36 E HN 0.545 nan 8.360 nan 0.000 0.409 37 I N 4.862 125.384 120.570 -0.080 0.000 2.404 37 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 37 I C 0.060 175.893 176.117 -0.473 0.000 0.992 37 I CA -0.990 60.156 61.300 -0.257 0.000 1.149 37 I CB 1.530 39.371 38.000 -0.264 0.000 1.315 37 I HN 0.269 nan 8.210 nan 0.000 0.446 38 K N 5.374 125.491 120.400 -0.472 0.000 2.118 38 K HA 0.396 4.716 4.320 -0.000 0.000 0.267 38 K C -1.289 174.926 176.600 -0.641 0.000 0.991 38 K CA -0.434 55.618 56.287 -0.393 0.000 0.916 38 K CB 1.258 33.652 32.500 -0.178 0.000 1.041 38 K HN 0.391 nan 8.250 nan 0.000 0.455 39 Y N 0.535 120.829 120.300 -0.009 0.000 2.705 39 Y HA 0.131 4.680 4.550 -0.001 0.000 0.355 39 Y C 1.194 177.081 175.900 -0.023 0.000 1.039 39 Y CA -0.435 57.657 58.100 -0.013 0.000 1.233 39 Y CB 1.057 39.513 38.460 -0.007 0.000 1.103 39 Y HN 0.511 nan 8.280 nan 0.000 0.624 40 S N 0.764 116.485 115.700 0.035 0.000 2.356 40 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 40 S C 1.920 176.503 174.600 -0.030 0.000 1.032 40 S CA 1.338 59.528 58.200 -0.016 0.000 1.005 40 S CB -0.106 63.054 63.200 -0.066 0.000 0.867 40 S HN 0.662 nan 8.310 nan 0.000 0.449 41 L N 1.042 122.244 121.223 -0.035 0.000 2.201 41 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 41 L C 2.740 179.621 176.870 0.018 0.000 1.105 41 L CA 0.932 55.741 54.840 -0.052 0.000 0.775 41 L CB -0.686 41.354 42.059 -0.031 0.000 0.913 41 L HN 0.329 nan 8.230 nan 0.000 0.440 42 A N 0.159 123.014 122.820 0.058 0.000 1.873 42 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 42 A C 2.150 179.762 177.584 0.045 0.000 1.186 42 A CA 1.360 53.430 52.037 0.055 0.000 0.616 42 A CB -0.376 18.661 19.000 0.062 0.000 0.823 42 A HN 0.394 nan 8.150 nan 0.000 0.442 43 E N -0.443 119.791 120.200 0.056 0.000 2.021 43 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 43 E C 2.142 178.759 176.600 0.028 0.000 1.015 43 E CA 1.831 58.256 56.400 0.041 0.000 0.824 43 E CB -0.362 29.363 29.700 0.041 0.000 0.762 43 E HN 0.626 nan 8.360 nan 0.000 0.454 44 M N 0.249 119.855 119.600 0.010 0.000 2.106 44 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 44 M C 2.477 178.804 176.300 0.044 0.000 1.068 44 M CA 1.763 57.069 55.300 0.011 0.000 1.100 44 M CB -0.560 32.013 32.600 -0.044 0.000 1.351 44 M HN 0.253 nan 8.290 nan 0.000 0.404 45 G N -0.299 108.529 108.800 0.047 0.000 2.402 45 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.216 45 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.216 45 G C 1.627 176.565 174.900 0.064 0.000 1.162 45 G CA 0.945 46.087 45.100 0.070 0.000 0.777 45 G HN 0.544 nan 8.290 nan 0.000 0.539 46 A N 1.430 124.279 122.820 0.049 0.000 1.877 46 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 46 A C 2.276 179.913 177.584 0.088 0.000 1.186 46 A CA 1.897 53.962 52.037 0.046 0.000 0.620 46 A CB -0.455 18.551 19.000 0.010 0.000 0.822 46 A HN 0.348 nan 8.150 nan 0.000 0.443 47 N N -0.644 118.102 118.700 0.077 0.000 2.270 47 N HA -0.125 4.615 4.740 -0.000 0.000 0.181 47 N C 1.791 177.400 175.510 0.165 0.000 1.016 47 N CA 1.407 54.527 53.050 0.117 0.000 0.870 47 N CB -0.410 38.120 38.487 0.073 0.000 0.979 47 N HN 0.662 nan 8.380 nan 0.000 0.431 48 R N 0.394 120.968 120.500 0.125 0.000 2.153 48 R HA 0.040 4.380 4.340 -0.000 0.000 0.218 48 R C 1.937 178.313 176.300 0.125 0.000 1.072 48 R CA 0.490 56.661 56.100 0.118 0.000 0.990 48 R CB -0.140 30.221 30.300 0.101 0.000 0.889 48 R HN 0.065 nan 8.270 nan 0.000 0.452 49 L N 0.005 121.308 121.223 0.133 0.000 2.095 49 L HA -0.076 4.263 4.340 -0.000 0.000 0.204 49 L C 1.946 178.910 176.870 0.155 0.000 1.080 49 L CA 1.565 56.473 54.840 0.114 0.000 0.759 49 L CB -0.708 41.390 42.059 0.065 0.000 0.914 49 L HN 0.326 nan 8.230 nan 0.000 0.439 50 W N 0.943 122.250 121.300 0.012 0.000 2.335 50 W HA -0.300 4.360 4.660 -0.000 0.000 0.311 50 W C 2.452 179.051 176.519 0.134 0.000 1.213 50 W CA 2.173 59.554 57.345 0.061 0.000 1.274 50 W CB -0.055 29.451 29.460 0.076 0.000 1.148 50 W HN 0.256 nan 8.180 nan 0.000 0.498 51 K N 0.453 120.992 120.400 0.231 0.000 2.009 51 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 51 K C 2.216 178.833 176.600 0.029 0.000 1.049 51 K CA 1.971 58.329 56.287 0.118 0.000 0.929 51 K CB -0.770 31.806 32.500 0.127 0.000 0.714 51 K HN 0.212 nan 8.250 nan 0.000 0.440 52 L N 1.380 122.620 121.223 0.029 0.000 2.079 52 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 52 L C 2.426 179.266 176.870 -0.050 0.000 1.081 52 L CA 1.248 56.089 54.840 0.003 0.000 0.752 52 L CB -0.585 41.496 42.059 0.037 0.000 0.896 52 L HN 0.395 nan 8.230 nan 0.000 0.433 53 I N -4.059 116.429 120.570 -0.136 0.000 3.111 53 I HA -0.127 4.042 4.170 -0.000 0.000 0.272 53 I C 1.362 177.233 176.117 -0.411 0.000 1.268 53 I CA 1.017 62.174 61.300 -0.239 0.000 1.467 53 I CB -0.409 37.432 38.000 -0.266 0.000 1.087 53 I HN 0.235 nan 8.210 nan 0.000 0.467 54 H N 1.140 120.081 119.070 -0.215 0.000 2.488 54 H HA 0.392 4.948 4.556 -0.000 0.000 0.294 54 H C 0.290 175.542 175.328 -0.127 0.000 1.088 54 H CA 0.136 56.047 56.048 -0.227 0.000 1.086 54 H CB 0.728 30.268 29.762 -0.369 0.000 1.569 54 H HN 0.590 nan 8.280 nan 0.000 0.548 55 E N -0.337 119.857 120.200 -0.011 0.000 2.926 55 E HA 0.033 4.383 4.350 -0.000 0.000 0.232 55 E C -0.107 176.476 176.600 -0.030 0.000 1.095 55 E CA -0.054 56.339 56.400 -0.011 0.000 1.755 55 E CB 0.938 30.635 29.700 -0.006 0.000 2.411 55 E HN 0.013 nan 8.360 nan 0.000 1.046 56 E N 1.650 121.821 120.200 -0.047 0.000 2.390 56 E HA 0.014 4.363 4.350 -0.000 0.000 0.261 56 E C 0.106 176.670 176.600 -0.061 0.000 1.076 56 E CA 0.280 56.628 56.400 -0.086 0.000 0.905 56 E CB 0.513 30.139 29.700 -0.123 0.000 0.984 56 E HN 0.083 nan 8.360 nan 0.000 0.427 57 D N 1.531 121.880 120.400 -0.086 0.000 2.264 57 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 57 D C 0.217 176.655 176.300 0.231 0.000 0.966 57 D CA 1.022 55.053 54.000 0.050 0.000 0.864 57 D CB -0.193 40.661 40.800 0.091 0.000 0.933 57 D HN 0.360 nan 8.370 nan 0.000 0.499 58 F N -3.169 116.780 119.950 -0.002 0.000 2.769 58 F HA 0.407 4.934 4.527 -0.000 0.000 0.313 58 F C -1.616 174.192 175.800 0.013 0.000 1.146 58 F CA -1.455 56.551 58.000 0.010 0.000 0.934 58 F CB 0.979 39.980 39.000 0.003 0.000 1.283 58 F HN -0.405 nan 8.300 nan 0.000 0.443 59 V N 3.428 123.447 119.914 0.176 0.000 2.328 59 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 59 V C -0.762 175.382 176.094 0.082 0.000 1.021 59 V CA -0.672 61.691 62.300 0.106 0.000 0.838 59 V CB 1.077 33.051 31.823 0.252 0.000 0.999 59 V HN 0.799 nan 8.190 nan 0.000 0.447 60 N N 4.085 122.823 118.700 0.064 0.000 2.487 60 N HA 0.799 5.538 4.740 -0.000 0.000 0.292 60 N C -0.611 174.854 175.510 -0.075 0.000 1.108 60 N CA -0.532 52.512 53.050 -0.010 0.000 0.956 60 N CB 2.319 40.892 38.487 0.144 0.000 1.176 60 N HN 0.685 nan 8.380 nan 0.000 0.484 61 A N 1.074 123.811 122.820 -0.139 0.000 2.539 61 A HA 0.711 5.031 4.320 -0.000 0.000 0.296 61 A C -1.062 176.562 177.584 0.066 0.000 1.073 61 A CA -0.815 51.222 52.037 -0.000 0.000 0.700 61 A CB 1.120 20.159 19.000 0.064 0.000 1.296 61 A HN 0.598 nan 8.150 nan 0.000 0.405 62 L N 1.001 122.304 121.223 0.133 0.000 2.334 62 L HA 0.650 4.989 4.340 -0.000 0.000 0.273 62 L C 0.928 177.961 176.870 0.271 0.000 1.013 62 L CA -0.965 53.973 54.840 0.163 0.000 0.816 62 L CB 1.962 44.090 42.059 0.115 0.000 1.278 62 L HN 0.878 nan 8.230 nan 0.000 0.431 63 G N 1.262 110.263 108.800 0.335 0.000 2.356 63 G HA2 0.456 4.415 3.960 -0.000 0.000 0.273 63 G HA3 0.456 4.415 3.960 -0.000 0.000 0.273 63 G C -0.220 174.819 174.900 0.232 0.000 1.213 63 G CA -0.181 45.146 45.100 0.379 0.000 0.955 63 G HN 0.697 nan 8.290 nan 0.000 0.454 64 A N 3.197 126.118 122.820 0.168 0.000 2.260 64 A HA 0.530 4.849 4.320 -0.000 0.000 0.314 64 A C 1.061 178.713 177.584 0.112 0.000 1.257 64 A CA -0.679 51.437 52.037 0.131 0.000 0.871 64 A CB 0.887 19.953 19.000 0.109 0.000 1.166 64 A HN 0.717 nan 8.150 nan 0.000 0.522 65 L N 1.804 123.102 121.223 0.124 0.000 2.341 65 L HA 0.063 4.402 4.340 -0.000 0.000 0.214 65 L C 1.027 177.942 176.870 0.075 0.000 1.115 65 L CA 1.265 56.174 54.840 0.115 0.000 0.820 65 L CB 0.056 42.199 42.059 0.140 0.000 0.944 65 L HN 0.906 nan 8.230 nan 0.000 0.452 66 S N -3.335 112.406 115.700 0.069 0.000 2.615 66 S HA 0.379 4.848 4.470 -0.000 0.000 0.269 66 S C 0.669 175.298 174.600 0.049 0.000 1.161 66 S CA -0.243 57.986 58.200 0.049 0.000 0.817 66 S CB 1.044 64.270 63.200 0.043 0.000 1.131 66 S HN 0.048 nan 8.310 nan 0.000 0.467 67 G N 1.621 110.443 108.800 0.035 0.000 2.476 67 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 67 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 67 G C 1.032 175.949 174.900 0.028 0.000 1.164 67 G CA 1.293 46.410 45.100 0.028 0.000 0.768 67 G HN 0.705 nan 8.290 nan 0.000 0.560 68 N N 0.267 118.984 118.700 0.029 0.000 2.120 68 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 68 N C 2.310 177.860 175.510 0.065 0.000 1.024 68 N CA 0.947 54.019 53.050 0.036 0.000 0.852 68 N CB -0.361 38.148 38.487 0.038 0.000 1.003 68 N HN 0.450 nan 8.380 nan 0.000 0.424 69 Q N -0.091 119.751 119.800 0.071 0.000 2.084 69 Q HA -0.033 4.306 4.340 -0.000 0.000 0.202 69 Q C 1.945 178.004 176.000 0.099 0.000 0.978 69 Q CA 1.481 57.336 55.803 0.088 0.000 0.844 69 Q CB -0.134 28.658 28.738 0.089 0.000 0.898 69 Q HN 0.429 nan 8.270 nan 0.000 0.426 70 A N 0.818 123.694 122.820 0.092 0.000 1.898 70 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 70 A C 2.008 179.668 177.584 0.126 0.000 1.181 70 A CA 1.467 53.566 52.037 0.104 0.000 0.620 70 A CB -0.551 18.502 19.000 0.089 0.000 0.819 70 A HN 0.460 nan 8.150 nan 0.000 0.442 71 M N -0.959 118.709 119.600 0.114 0.000 2.067 71 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 71 M C 2.106 178.545 176.300 0.231 0.000 1.069 71 M CA 1.917 57.314 55.300 0.162 0.000 1.117 71 M CB -0.237 32.386 32.600 0.038 0.000 1.334 71 M HN 0.316 nan 8.290 nan 0.000 0.407 72 Q N 0.125 120.027 119.800 0.170 0.000 2.124 72 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 72 Q C 1.999 178.088 176.000 0.149 0.000 0.977 72 Q CA 1.901 57.810 55.803 0.178 0.000 0.850 72 Q CB -0.689 28.149 28.738 0.167 0.000 0.901 72 Q HN 0.661 nan 8.270 nan 0.000 0.429 73 M N -0.490 119.187 119.600 0.130 0.000 2.108 73 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 73 M C 2.150 178.501 176.300 0.085 0.000 1.066 73 M CA 1.226 56.587 55.300 0.102 0.000 1.107 73 M CB -0.181 32.483 32.600 0.106 0.000 1.356 73 M HN -0.013 nan 8.290 nan 0.000 0.406 74 V N -0.175 119.808 119.914 0.116 0.000 2.488 74 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 74 V C 2.274 178.322 176.094 -0.077 0.000 1.046 74 V CA 1.843 64.169 62.300 0.043 0.000 1.053 74 V CB -0.821 31.076 31.823 0.123 0.000 0.679 74 V HN 0.480 nan 8.190 nan 0.000 0.458 75 R N 1.270 121.806 120.500 0.060 0.000 2.096 75 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 75 R C 2.026 178.325 176.300 -0.002 0.000 1.127 75 R CA 1.822 57.931 56.100 0.014 0.000 0.968 75 R CB -0.464 29.988 30.300 0.254 0.000 0.861 75 R HN 0.433 nan 8.270 nan 0.000 0.440 76 A N -0.687 122.155 122.820 0.037 0.000 2.168 76 A HA 0.197 4.517 4.320 -0.000 0.000 0.215 76 A C 1.585 179.163 177.584 -0.010 0.000 1.152 76 A CA 0.938 52.992 52.037 0.029 0.000 0.716 76 A CB -0.238 18.790 19.000 0.047 0.000 0.794 76 A HN 0.685 nan 8.150 nan 0.000 0.465 77 G N -1.880 106.897 108.800 -0.039 0.000 2.192 77 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.193 77 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.193 77 G C 0.099 174.973 174.900 -0.043 0.000 0.999 77 G CA -0.071 44.995 45.100 -0.058 0.000 0.659 77 G HN 0.358 nan 8.290 nan 0.000 0.503 78 L N 0.431 121.644 121.223 -0.016 0.000 2.461 78 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 78 L C 1.454 178.329 176.870 0.010 0.000 1.197 78 L CA -0.225 54.617 54.840 0.003 0.000 0.836 78 L CB 0.528 42.607 42.059 0.033 0.000 1.105 78 L HN -0.109 nan 8.230 nan 0.000 0.477 79 K N 1.484 121.900 120.400 0.027 0.000 2.353 79 K HA 0.401 4.721 4.320 -0.000 0.000 0.195 79 K C -0.064 176.596 176.600 0.100 0.000 1.031 79 K CA 0.156 56.468 56.287 0.041 0.000 1.079 79 K CB 0.931 33.445 32.500 0.023 0.000 0.857 79 K HN 0.655 nan 8.250 nan 0.000 0.535 80 A N 0.642 123.546 122.820 0.141 0.000 2.587 80 A HA 0.752 5.071 4.320 -0.000 0.000 0.293 80 A C -1.325 176.388 177.584 0.215 0.000 1.087 80 A CA -0.697 51.469 52.037 0.215 0.000 0.692 80 A CB 1.191 20.422 19.000 0.385 0.000 1.291 80 A HN 0.070 nan 8.150 nan 0.000 0.407 81 I N 1.132 121.836 120.570 0.223 0.000 2.436 81 I HA 0.332 4.501 4.170 -0.000 0.000 0.289 81 I C -1.116 175.153 176.117 0.253 0.000 1.010 81 I CA -0.547 60.874 61.300 0.202 0.000 1.098 81 I CB 1.758 39.842 38.000 0.139 0.000 1.266 81 I HN 0.705 nan 8.210 nan 0.000 0.434 82 Y N 7.590 127.970 120.300 0.133 0.000 2.320 82 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 82 Y C -0.853 175.092 175.900 0.074 0.000 1.055 82 Y CA -1.035 57.115 58.100 0.083 0.000 1.143 82 Y CB 1.399 39.887 38.460 0.047 0.000 1.193 82 Y HN 0.453 nan 8.280 nan 0.000 0.477 83 L N 5.861 126.692 121.223 -0.654 0.000 2.298 83 L HA 0.583 4.922 4.340 -0.000 0.000 0.284 83 L C -0.704 175.736 176.870 -0.718 0.000 1.013 83 L CA -0.427 54.124 54.840 -0.481 0.000 0.824 83 L CB 1.288 43.230 42.059 -0.195 0.000 1.221 83 L HN 0.542 nan 8.230 nan 0.000 0.418 84 S N 2.915 118.418 115.700 -0.328 0.000 2.499 84 S HA 0.588 5.058 4.470 -0.000 0.000 0.279 84 S C 1.285 175.975 174.600 0.150 0.000 1.219 84 S CA 0.044 58.243 58.200 -0.000 0.000 1.062 84 S CB 1.139 64.542 63.200 0.339 0.000 0.978 84 S HN 1.044 nan 8.310 nan 0.000 0.489 85 G N 3.589 112.548 108.800 0.265 0.000 2.421 85 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.216 85 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.216 85 G C 1.081 176.196 174.900 0.359 0.000 1.171 85 G CA 0.578 45.878 45.100 0.333 0.000 0.775 85 G HN 0.885 nan 8.290 nan 0.000 0.543 86 W N 1.274 122.694 121.300 0.201 0.000 2.304 86 W HA -0.190 4.470 4.660 -0.000 0.000 0.315 86 W C 2.941 179.496 176.519 0.059 0.000 1.233 86 W CA 2.014 59.435 57.345 0.127 0.000 1.261 86 W CB 0.020 29.535 29.460 0.093 0.000 1.150 86 W HN 0.264 nan 8.180 nan 0.000 0.494 87 Q N -0.724 119.372 119.800 0.493 0.000 2.119 87 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 87 Q C 2.104 178.178 176.000 0.122 0.000 0.972 87 Q CA 1.805 57.829 55.803 0.368 0.000 0.847 87 Q CB -0.531 28.418 28.738 0.352 0.000 0.903 87 Q HN 0.224 nan 8.270 nan 0.000 0.433 88 V N 1.073 120.999 119.914 0.020 0.000 2.255 88 V HA -0.318 3.801 4.120 -0.000 0.000 0.247 88 V C 2.309 178.239 176.094 -0.273 0.000 1.051 88 V CA 2.005 64.188 62.300 -0.196 0.000 1.018 88 V CB -0.984 30.604 31.823 -0.391 0.000 0.641 88 V HN 0.411 nan 8.190 nan 0.000 0.445 89 A N -0.227 122.486 122.820 -0.178 0.000 1.908 89 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 89 A C 2.412 179.957 177.584 -0.066 0.000 1.181 89 A CA 2.289 54.367 52.037 0.068 0.000 0.627 89 A CB -0.813 18.307 19.000 0.200 0.000 0.818 89 A HN 0.596 nan 8.150 nan 0.000 0.445 90 A N -1.299 121.391 122.820 -0.216 0.000 1.858 90 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 90 A C 1.719 179.291 177.584 -0.020 0.000 1.190 90 A CA 2.255 54.155 52.037 -0.229 0.000 0.617 90 A CB -0.239 18.597 19.000 -0.274 0.000 0.827 90 A HN 0.460 nan 8.150 nan 0.000 0.443 91 D N -3.967 116.452 120.400 0.031 0.000 2.530 91 D HA 0.372 5.012 4.640 -0.000 0.000 0.290 91 D C -0.178 176.129 176.300 0.011 0.000 1.398 91 D CA 0.659 54.688 54.000 0.049 0.000 0.848 91 D CB 0.564 41.446 40.800 0.136 0.000 1.279 91 D HN 0.315 nan 8.370 nan 0.000 0.483 92 A N 1.232 124.034 122.820 -0.029 0.000 3.292 92 A HA 0.294 4.613 4.320 -0.000 0.000 0.231 92 A C -0.345 177.169 177.584 -0.117 0.000 0.952 92 A CA -0.783 51.224 52.037 -0.050 0.000 1.044 92 A CB -0.320 18.669 19.000 -0.019 0.000 1.236 92 A HN 0.223 nan 8.150 nan 0.000 0.525 93 N N -1.096 117.534 118.700 -0.117 0.000 2.457 93 N HA 0.282 5.021 4.740 -0.000 0.000 0.290 93 N C 0.523 176.008 175.510 -0.041 0.000 1.232 93 N CA 0.104 53.074 53.050 -0.134 0.000 0.852 93 N CB 1.117 39.519 38.487 -0.142 0.000 1.313 93 N HN 0.044 nan 8.380 nan 0.000 0.522 94 T N -4.521 110.028 114.554 -0.009 0.000 3.148 94 T HA 0.188 4.538 4.350 -0.000 0.000 0.253 94 T C 1.259 175.986 174.700 0.045 0.000 1.134 94 T CA 0.202 62.308 62.100 0.009 0.000 1.051 94 T CB -0.247 68.618 68.868 -0.005 0.000 0.959 94 T HN 0.631 nan 8.240 nan 0.000 0.525 95 A N 0.867 123.742 122.820 0.093 0.000 2.308 95 A HA 0.572 4.892 4.320 -0.000 0.000 0.217 95 A C 1.262 178.861 177.584 0.026 0.000 1.216 95 A CA -0.001 52.099 52.037 0.105 0.000 0.864 95 A CB -0.393 18.759 19.000 0.255 0.000 0.902 95 A HN 0.416 nan 8.150 nan 0.000 0.499 96 S N -1.047 114.649 115.700 -0.006 0.000 3.491 96 S HA -0.113 4.357 4.470 -0.000 0.000 0.371 96 S C 0.303 174.842 174.600 -0.102 0.000 0.980 96 S CA 0.647 58.820 58.200 -0.045 0.000 1.204 96 S CB -1.880 61.301 63.200 -0.031 0.000 0.915 96 S HN 1.657 nan 8.310 nan 0.000 0.482 97 A N 0.387 123.095 122.820 -0.187 0.000 2.479 97 A HA 0.877 5.196 4.320 -0.000 0.000 0.296 97 A C -0.326 177.000 177.584 -0.430 0.000 1.121 97 A CA -0.787 51.020 52.037 -0.384 0.000 0.743 97 A CB 1.260 19.842 19.000 -0.697 0.000 1.323 97 A HN 0.513 nan 8.150 nan 0.000 0.415 98 M N 1.796 121.153 119.600 -0.406 0.000 2.080 98 M HA 0.581 5.061 4.480 -0.000 0.000 0.350 98 M C -2.006 174.087 176.300 -0.345 0.000 1.173 98 M CA -0.051 55.081 55.300 -0.280 0.000 1.052 98 M CB 0.152 32.673 32.600 -0.131 0.000 1.577 98 M HN 0.629 nan 8.290 nan 0.000 0.455 99 Y N 5.709 125.956 120.300 -0.088 0.000 2.468 99 Y HA 0.663 5.213 4.550 -0.001 0.000 0.342 99 Y C -2.141 173.623 175.900 -0.227 0.000 1.021 99 Y CA -2.525 55.518 58.100 -0.095 0.000 1.079 99 Y CB 0.956 39.414 38.460 -0.002 0.000 1.226 99 Y HN 0.561 nan 8.280 nan 0.000 0.460 100 P HA 0.021 nan 4.420 nan 0.000 0.274 100 P C -0.598 176.592 177.300 -0.183 0.000 1.256 100 P CA -0.255 62.753 63.100 -0.153 0.000 0.795 100 P CB 0.947 32.622 31.700 -0.042 0.000 1.038 101 D N 0.335 120.596 120.400 -0.233 0.000 2.551 101 D HA 0.047 4.687 4.640 -0.000 0.000 0.223 101 D C 0.389 176.667 176.300 -0.036 0.000 1.144 101 D CA 0.144 54.073 54.000 -0.118 0.000 1.025 101 D CB 0.062 40.904 40.800 0.070 0.000 1.085 101 D HN 0.188 nan 8.370 nan 0.000 0.506 102 Q N 0.196 119.940 119.800 -0.095 0.000 3.081 102 Q HA 0.424 4.764 4.340 -0.000 0.000 0.204 102 Q C -0.210 175.640 176.000 -0.249 0.000 1.168 102 Q CA -0.762 54.956 55.803 -0.142 0.000 0.349 102 Q CB 0.319 28.968 28.738 -0.149 0.000 5.722 102 Q HN 0.029 nan 8.270 nan 0.000 0.302 103 S N 0.453 115.939 115.700 -0.357 0.000 2.399 103 S HA 0.313 4.783 4.470 -0.000 0.000 0.198 103 S C 0.742 175.057 174.600 -0.475 0.000 1.294 103 S CA -0.126 57.730 58.200 -0.573 0.000 1.237 103 S CB 0.102 62.846 63.200 -0.760 0.000 1.286 103 S HN 0.306 nan 8.310 nan 0.000 0.404 104 L N 0.650 121.564 121.223 -0.514 0.000 2.240 104 L HA 0.126 4.466 4.340 -0.000 0.000 0.211 104 L C 0.973 177.511 176.870 -0.552 0.000 1.106 104 L CA 0.654 55.124 54.840 -0.616 0.000 0.793 104 L CB -0.284 41.182 42.059 -0.990 0.000 0.927 104 L HN 0.621 nan 8.230 nan 0.000 0.446 105 Y N -0.500 119.661 120.300 -0.232 0.000 2.299 105 Y HA 0.462 5.012 4.550 -0.001 0.000 0.335 105 Y C -2.329 173.613 175.900 0.070 0.000 1.287 105 Y CA -3.478 54.644 58.100 0.036 0.000 1.424 105 Y CB -1.258 37.312 38.460 0.183 0.000 1.326 105 Y HN -0.190 nan 8.280 nan 0.000 0.567 106 P HA 0.109 nan 4.420 nan 0.000 0.271 106 P C 0.079 177.310 177.300 -0.116 0.000 1.218 106 P CA 0.296 63.421 63.100 0.042 0.000 0.780 106 P CB 1.152 32.873 31.700 0.035 0.000 0.901 107 A N 3.368 125.892 122.820 -0.494 0.000 2.076 107 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 107 A C 1.660 178.876 177.584 -0.613 0.000 1.160 107 A CA 1.746 53.093 52.037 -1.150 0.000 0.653 107 A CB -1.162 17.235 19.000 -1.006 0.000 0.801 107 A HN 0.709 nan 8.150 nan 0.000 0.455 108 N N 0.446 118.954 118.700 -0.319 0.000 2.515 108 N HA 0.109 4.848 4.740 -0.000 0.000 0.185 108 N C 1.389 176.781 175.510 -0.195 0.000 1.109 108 N CA 1.195 54.099 53.050 -0.243 0.000 0.903 108 N CB -0.588 37.801 38.487 -0.163 0.000 0.969 108 N HN 0.332 nan 8.380 nan 0.000 0.450 109 A N 1.041 123.791 122.820 -0.117 0.000 1.858 109 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 109 A C 2.379 179.873 177.584 -0.150 0.000 1.190 109 A CA 1.802 53.768 52.037 -0.118 0.000 0.617 109 A CB -1.549 17.352 19.000 -0.166 0.000 0.827 109 A HN 0.395 nan 8.150 nan 0.000 0.443 110 G N 0.247 108.980 108.800 -0.111 0.000 2.586 110 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 110 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 110 G C -0.269 174.529 174.900 -0.171 0.000 1.216 110 G CA 1.427 46.499 45.100 -0.047 0.000 0.786 110 G HN 0.496 nan 8.290 nan 0.000 0.583 111 P HA -0.039 nan 4.420 nan 0.000 0.219 111 P C 1.463 178.668 177.300 -0.158 0.000 1.146 111 P CA 1.355 64.155 63.100 -0.500 0.000 0.808 111 P CB 0.112 31.445 31.700 -0.611 0.000 0.779 112 E N -0.752 119.365 120.200 -0.139 0.000 2.107 112 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 112 E C 1.830 178.411 176.600 -0.032 0.000 0.982 112 E CA 0.651 57.007 56.400 -0.074 0.000 0.809 112 E CB -1.022 28.631 29.700 -0.079 0.000 0.756 112 E HN 0.129 nan 8.360 nan 0.000 0.459 113 L N -0.473 120.736 121.223 -0.024 0.000 2.072 113 L HA -0.095 4.244 4.340 -0.000 0.000 0.205 113 L C 2.152 179.048 176.870 0.044 0.000 1.079 113 L CA 1.230 56.075 54.840 0.008 0.000 0.752 113 L CB -0.443 41.618 42.059 0.004 0.000 0.906 113 L HN 0.222 nan 8.230 nan 0.000 0.436 114 A N 0.145 123.017 122.820 0.085 0.000 1.883 114 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 114 A C 2.323 179.959 177.584 0.086 0.000 1.186 114 A CA 2.230 54.337 52.037 0.116 0.000 0.624 114 A CB -0.547 18.588 19.000 0.226 0.000 0.822 114 A HN 0.399 nan 8.150 nan 0.000 0.444 115 K N -0.613 119.824 120.400 0.062 0.000 2.063 115 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 115 K C 2.331 178.960 176.600 0.048 0.000 1.048 115 K CA 1.521 57.839 56.287 0.052 0.000 0.928 115 K CB -0.180 32.336 32.500 0.026 0.000 0.713 115 K HN 0.445 nan 8.250 nan 0.000 0.442 116 R N 0.275 120.795 120.500 0.033 0.000 2.083 116 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 116 R C 2.386 178.707 176.300 0.035 0.000 1.137 116 R CA 1.888 58.004 56.100 0.027 0.000 0.951 116 R CB -0.398 29.912 30.300 0.016 0.000 0.851 116 R HN 0.248 nan 8.270 nan 0.000 0.434 117 I N 1.076 121.674 120.570 0.047 0.000 2.163 117 I HA -0.309 3.860 4.170 -0.000 0.000 0.243 117 I C 1.962 178.118 176.117 0.064 0.000 1.085 117 I CA 1.152 62.484 61.300 0.054 0.000 1.347 117 I CB -0.331 37.708 38.000 0.065 0.000 1.044 117 I HN 0.183 nan 8.210 nan 0.000 0.408 118 N N 0.682 119.440 118.700 0.097 0.000 2.223 118 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 118 N C 1.902 177.488 175.510 0.127 0.000 1.016 118 N CA 1.099 54.241 53.050 0.153 0.000 0.863 118 N CB -0.176 38.423 38.487 0.188 0.000 0.983 118 N HN 0.336 nan 8.380 nan 0.000 0.429 119 R N -0.160 120.384 120.500 0.074 0.000 2.090 119 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 119 R C 1.845 178.135 176.300 -0.017 0.000 1.110 119 R CA 1.192 57.318 56.100 0.043 0.000 0.973 119 R CB -0.301 30.020 30.300 0.035 0.000 0.869 119 R HN 0.220 nan 8.270 nan 0.000 0.440 120 T N 1.834 116.370 114.554 -0.031 0.000 2.708 120 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 120 T C 1.949 176.535 174.700 -0.190 0.000 1.037 120 T CA 1.039 63.086 62.100 -0.089 0.000 1.146 120 T CB -0.173 68.662 68.868 -0.055 0.000 0.865 120 T HN 0.119 nan 8.240 nan 0.000 0.435 121 L N 0.904 122.028 121.223 -0.167 0.000 2.017 121 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 121 L C 2.961 179.519 176.870 -0.520 0.000 1.073 121 L CA 1.528 56.176 54.840 -0.320 0.000 0.745 121 L CB -0.737 41.180 42.059 -0.236 0.000 0.894 121 L HN 0.303 nan 8.230 nan 0.000 0.432 122 Q N 0.420 120.057 119.800 -0.273 0.000 2.112 122 Q HA -0.310 4.030 4.340 -0.000 0.000 0.206 122 Q C 2.344 178.196 176.000 -0.247 0.000 0.987 122 Q CA 2.136 57.886 55.803 -0.088 0.000 0.858 122 Q CB -0.002 28.835 28.738 0.166 0.000 0.905 122 Q HN 0.234 nan 8.270 nan 0.000 0.420 123 R N -0.018 120.310 120.500 -0.287 0.000 2.075 123 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 123 R C 2.071 178.070 176.300 -0.503 0.000 1.126 123 R CA 1.561 57.437 56.100 -0.373 0.000 0.963 123 R CB -0.694 29.459 30.300 -0.245 0.000 0.858 123 R HN 0.354 nan 8.270 nan 0.000 0.435 124 A N 0.292 122.726 122.820 -0.644 0.000 1.908 124 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 124 A C 1.945 178.862 177.584 -1.111 0.000 1.181 124 A CA 2.107 53.538 52.037 -1.010 0.000 0.627 124 A CB -0.962 17.061 19.000 -1.629 0.000 0.818 124 A HN 0.587 nan 8.150 nan 0.000 0.445 125 D N -1.074 118.740 120.400 -0.976 0.000 2.097 125 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 125 D C 2.131 178.305 176.300 -0.209 0.000 0.989 125 D CA 1.733 55.490 54.000 -0.406 0.000 0.827 125 D CB -0.153 40.549 40.800 -0.164 0.000 0.966 125 D HN 0.595 nan 8.370 nan 0.000 0.456 126 Q N -0.314 119.302 119.800 -0.307 0.000 2.096 126 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 126 Q C 2.426 178.277 176.000 -0.250 0.000 0.982 126 Q CA 1.260 56.856 55.803 -0.344 0.000 0.850 126 Q CB -0.100 28.170 28.738 -0.779 0.000 0.901 126 Q HN 0.465 nan 8.270 nan 0.000 0.422 127 I N 0.745 121.134 120.570 -0.302 0.000 2.127 127 I HA -0.300 3.869 4.170 -0.000 0.000 0.241 127 I C 2.115 178.221 176.117 -0.017 0.000 1.075 127 I CA 1.431 62.665 61.300 -0.111 0.000 1.334 127 I CB -0.242 37.664 38.000 -0.157 0.000 1.040 127 I HN 0.224 nan 8.210 nan 0.000 0.405 128 E N -0.069 120.116 120.200 -0.024 0.000 2.150 128 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 128 E C 2.122 178.773 176.600 0.084 0.000 0.985 128 E CA 1.563 58.011 56.400 0.079 0.000 0.814 128 E CB -0.067 29.763 29.700 0.218 0.000 0.752 128 E HN 0.501 nan 8.360 nan 0.000 0.466 129 T N 0.714 115.311 114.554 0.071 0.000 2.857 129 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 129 T C 1.974 176.719 174.700 0.074 0.000 1.048 129 T CA 1.022 63.169 62.100 0.078 0.000 1.139 129 T CB -0.049 68.865 68.868 0.078 0.000 0.874 129 T HN 0.200 nan 8.240 nan 0.000 0.455 130 A N 1.571 124.446 122.820 0.092 0.000 2.015 130 A HA -0.048 4.271 4.320 -0.000 0.000 0.219 130 A C 2.091 179.707 177.584 0.053 0.000 1.163 130 A CA 1.130 53.221 52.037 0.090 0.000 0.646 130 A CB -0.401 18.696 19.000 0.162 0.000 0.806 130 A HN 0.527 nan 8.150 nan 0.000 0.448 131 E N -1.368 118.865 120.200 0.055 0.000 2.347 131 E HA 0.120 4.470 4.350 -0.000 0.000 0.196 131 E C 1.333 177.956 176.600 0.037 0.000 1.008 131 E CA 0.346 56.771 56.400 0.041 0.000 0.852 131 E CB -0.206 29.520 29.700 0.043 0.000 0.783 131 E HN 0.739 nan 8.360 nan 0.000 0.505 132 G N 1.659 110.485 108.800 0.044 0.000 2.168 132 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.263 132 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.263 132 G C 0.666 175.588 174.900 0.036 0.000 0.977 132 G CA 0.789 45.912 45.100 0.038 0.000 0.659 132 G HN 0.261 nan 8.290 nan 0.000 0.533 133 K N 0.439 120.864 120.400 0.041 0.000 2.498 133 K HA 0.490 4.809 4.320 -0.000 0.000 0.207 133 K C 1.224 177.850 176.600 0.042 0.000 1.033 133 K CA 0.210 56.519 56.287 0.037 0.000 1.138 133 K CB 0.529 33.049 32.500 0.033 0.000 0.860 133 K HN 1.392 nan 8.250 nan 0.000 0.490 134 G N 1.456 110.287 108.800 0.051 0.000 2.819 134 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.682 134 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.682 134 G C -0.370 174.570 174.900 0.067 0.000 1.481 134 G CA -0.963 44.169 45.100 0.054 0.000 0.904 134 G HN 0.160 nan 8.290 nan 0.000 0.563 135 L N 0.447 121.708 121.223 0.064 0.000 2.439 135 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 135 L C 1.911 178.771 176.870 -0.016 0.000 1.179 135 L CA 0.161 55.037 54.840 0.060 0.000 0.828 135 L CB 1.172 43.234 42.059 0.004 0.000 1.106 135 L HN 0.944 nan 8.230 nan 0.000 0.467 136 S N 0.340 116.019 115.700 -0.035 0.000 2.605 136 S HA 0.235 4.705 4.470 -0.000 0.000 0.217 136 S C 0.140 174.606 174.600 -0.223 0.000 0.958 136 S CA -0.289 57.864 58.200 -0.079 0.000 0.919 136 S CB -0.404 62.800 63.200 0.006 0.000 0.780 136 S HN 0.476 nan 8.310 nan 0.000 0.507 137 V N -2.859 116.834 119.914 -0.368 0.000 3.130 137 V HA 0.557 4.676 4.120 -0.000 0.000 0.310 137 V C 0.125 176.039 176.094 -0.300 0.000 1.158 137 V CA -0.913 61.120 62.300 -0.445 0.000 1.029 137 V CB 1.172 32.469 31.823 -0.876 0.000 1.057 137 V HN -0.052 nan 8.190 nan 0.000 0.436 138 D N 0.714 120.984 120.400 -0.217 0.000 2.104 138 D HA 0.034 4.674 4.640 -0.000 0.000 0.194 138 D C 0.864 177.102 176.300 -0.103 0.000 0.994 138 D CA 2.530 56.456 54.000 -0.123 0.000 0.830 138 D CB 0.158 40.909 40.800 -0.082 0.000 0.959 138 D HN 0.871 nan 8.370 nan 0.000 0.452 139 T N -2.365 112.102 114.554 -0.144 0.000 2.942 139 T HA 0.216 4.566 4.350 -0.000 0.000 0.327 139 T C -0.643 173.963 174.700 -0.157 0.000 1.360 139 T CA -0.690 61.377 62.100 -0.054 0.000 1.055 139 T CB 0.185 69.118 68.868 0.107 0.000 1.261 139 T HN 0.020 nan 8.240 nan 0.000 0.485 140 W N 2.100 123.343 121.300 -0.096 0.000 2.436 140 W HA 0.222 4.882 4.660 0.000 0.000 0.284 140 W C 0.565 176.879 176.519 -0.342 0.000 1.225 140 W CA -0.241 56.930 57.345 -0.290 0.000 1.271 140 W CB 0.065 29.232 29.460 -0.488 0.000 1.114 140 W HN 0.572 nan 8.180 nan 0.000 0.559 141 F N 1.374 121.458 119.950 0.224 0.000 2.666 141 F HA 0.331 4.858 4.527 -0.001 0.000 0.362 141 F C 0.978 176.841 175.800 0.104 0.000 1.190 141 F CA -0.934 57.155 58.000 0.148 0.000 1.328 141 F CB -1.245 37.824 39.000 0.115 0.000 1.682 141 F HN -0.278 nan 8.300 nan 0.000 0.623 142 A N 3.168 126.102 122.820 0.191 0.000 2.520 142 A HA 0.275 4.594 4.320 -0.000 0.000 0.245 142 A C -1.933 175.748 177.584 0.161 0.000 1.072 142 A CA -1.263 50.863 52.037 0.148 0.000 0.761 142 A CB -0.433 18.635 19.000 0.114 0.000 1.004 142 A HN 0.243 nan 8.150 nan 0.000 0.499 143 P HA 0.120 nan 4.420 nan 0.000 0.266 143 P C -0.710 176.644 177.300 0.090 0.000 1.195 143 P CA 0.556 63.720 63.100 0.106 0.000 0.768 143 P CB 0.401 32.148 31.700 0.079 0.000 0.838 144 I N 2.511 123.111 120.570 0.050 0.000 2.339 144 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 144 I C 0.085 176.154 176.117 -0.080 0.000 0.994 144 I CA -0.998 60.312 61.300 0.016 0.000 1.191 144 I CB 1.759 39.771 38.000 0.019 0.000 1.343 144 I HN -0.011 nan 8.210 nan 0.000 0.458 145 V N 6.053 125.918 119.914 -0.083 0.000 2.370 145 V HA 0.681 4.800 4.120 -0.000 0.000 0.279 145 V C 0.265 176.221 176.094 -0.230 0.000 1.029 145 V CA -0.365 61.829 62.300 -0.177 0.000 0.870 145 V CB 1.315 32.961 31.823 -0.294 0.000 0.984 145 V HN 0.832 nan 8.190 nan 0.000 0.451 146 A N 3.436 126.010 122.820 -0.410 0.000 2.355 146 A HA 0.639 4.959 4.320 -0.000 0.000 0.317 146 A C -0.609 176.540 177.584 -0.725 0.000 1.094 146 A CA -0.616 51.041 52.037 -0.633 0.000 0.764 146 A CB 1.248 19.613 19.000 -1.059 0.000 1.230 146 A HN 0.719 nan 8.150 nan 0.000 0.448 147 D N 2.215 122.259 120.400 -0.593 0.000 2.371 147 D HA 0.410 5.050 4.640 -0.000 0.000 0.256 147 D C 0.770 176.871 176.300 -0.331 0.000 1.193 147 D CA 0.678 54.239 54.000 -0.732 0.000 0.881 147 D CB 1.339 42.101 40.800 -0.063 0.000 1.143 147 D HN 0.492 nan 8.370 nan 0.000 0.473 148 A N 4.366 126.899 122.820 -0.479 0.000 2.430 148 A HA 0.154 4.473 4.320 -0.000 0.000 0.243 148 A C 0.981 178.560 177.584 -0.008 0.000 1.254 148 A CA 0.048 52.021 52.037 -0.106 0.000 0.914 148 A CB -0.022 18.687 19.000 -0.485 0.000 0.998 148 A HN 0.695 nan 8.150 nan 0.000 0.515 149 E N -1.326 118.836 120.200 -0.063 0.000 3.180 149 E HA -0.331 4.018 4.350 -0.000 0.000 0.321 149 E C 1.075 177.652 176.600 -0.039 0.000 1.452 149 E CA 1.243 57.595 56.400 -0.079 0.000 1.710 149 E CB -1.730 27.763 29.700 -0.345 0.000 1.867 149 E HN 0.902 nan 8.360 nan 0.000 0.513 150 A N 1.024 123.767 122.820 -0.130 0.000 2.379 150 A HA 0.487 4.807 4.320 -0.000 0.000 0.236 150 A C 1.474 179.135 177.584 0.128 0.000 1.272 150 A CA 1.692 53.733 52.037 0.006 0.000 0.886 150 A CB 0.025 18.974 19.000 -0.086 0.000 0.962 150 A HN 1.360 nan 8.150 nan 0.000 0.504 151 G N -2.024 106.889 108.800 0.189 0.000 2.176 151 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 151 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 151 G C 0.458 175.601 174.900 0.405 0.000 0.979 151 G CA -0.039 45.301 45.100 0.401 0.000 0.641 151 G HN 0.997 nan 8.290 nan 0.000 0.530 152 F N -1.444 118.538 119.950 0.054 0.000 2.999 152 F HA 0.043 4.570 4.527 -0.000 0.000 0.291 152 F C 1.648 177.452 175.800 0.006 0.000 0.824 152 F CA 2.036 60.035 58.000 -0.002 0.000 1.255 152 F CB -1.312 37.677 39.000 -0.018 0.000 1.333 152 F HN 1.796 nan 8.300 nan 0.000 0.502 153 G N -0.992 107.871 108.800 0.106 0.000 2.286 153 G HA2 0.439 4.399 3.960 -0.000 0.000 0.118 153 G HA3 0.439 4.399 3.960 -0.000 0.000 0.118 153 G C 0.207 175.146 174.900 0.064 0.000 1.267 153 G CA -0.042 45.103 45.100 0.075 0.000 1.171 153 G HN 0.815 nan 8.290 nan 0.000 0.465 154 G N 0.041 108.876 108.800 0.058 0.000 2.525 154 G HA2 0.557 4.517 3.960 -0.000 0.000 0.287 154 G HA3 0.557 4.517 3.960 -0.000 0.000 0.287 154 G C -1.027 173.898 174.900 0.042 0.000 1.350 154 G CA -0.011 45.112 45.100 0.039 0.000 1.039 154 G HN 0.442 nan 8.290 nan 0.000 0.513 155 P HA -0.082 nan 4.420 nan 0.000 0.217 155 P C 1.929 179.247 177.300 0.031 0.000 1.148 155 P CA 0.872 63.965 63.100 -0.012 0.000 0.828 155 P CB 0.115 31.784 31.700 -0.051 0.000 0.783 156 L N -0.927 120.317 121.223 0.034 0.000 2.156 156 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 156 L C 1.927 178.896 176.870 0.164 0.000 1.095 156 L CA 1.240 56.127 54.840 0.079 0.000 0.770 156 L CB -0.776 41.296 42.059 0.023 0.000 0.914 156 L HN 0.006 nan 8.230 nan 0.000 0.439 157 D N 0.496 120.975 120.400 0.132 0.000 2.144 157 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 157 D C 2.203 178.625 176.300 0.204 0.000 0.978 157 D CA 1.437 55.531 54.000 0.157 0.000 0.833 157 D CB 0.231 41.130 40.800 0.166 0.000 0.961 157 D HN 0.307 nan 8.370 nan 0.000 0.470 158 A N 0.939 123.879 122.820 0.201 0.000 1.898 158 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 158 A C 2.030 179.732 177.584 0.197 0.000 1.181 158 A CA 0.771 52.945 52.037 0.228 0.000 0.620 158 A CB -0.957 18.064 19.000 0.035 0.000 0.819 158 A HN 0.185 nan 8.150 nan 0.000 0.442 159 F N 1.107 121.055 119.950 -0.003 0.000 2.063 159 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 159 F C 2.330 178.142 175.800 0.019 0.000 1.109 159 F CA 2.380 60.369 58.000 -0.018 0.000 1.212 159 F CB -0.124 38.851 39.000 -0.042 0.000 0.973 159 F HN 0.231 nan 8.300 nan 0.000 0.480 160 E N 0.295 120.544 120.200 0.081 0.000 2.047 160 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 160 E C 2.429 178.983 176.600 -0.076 0.000 0.987 160 E CA 1.555 57.926 56.400 -0.050 0.000 0.799 160 E CB -0.841 28.881 29.700 0.037 0.000 0.752 160 E HN 0.609 nan 8.360 nan 0.000 0.449 161 I N 0.296 120.882 120.570 0.027 0.000 2.394 161 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 161 I C 2.352 178.521 176.117 0.087 0.000 1.136 161 I CA 0.793 62.101 61.300 0.013 0.000 1.425 161 I CB 0.057 38.129 38.000 0.119 0.000 1.079 161 I HN 0.055 nan 8.210 nan 0.000 0.425 162 M N 0.971 120.670 119.600 0.165 0.000 2.086 162 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 162 M C 2.081 178.370 176.300 -0.018 0.000 1.067 162 M CA 1.931 57.336 55.300 0.175 0.000 1.116 162 M CB -0.404 32.290 32.600 0.158 0.000 1.348 162 M HN 0.005 nan 8.290 nan 0.000 0.407 163 K N -0.357 119.923 120.400 -0.199 0.000 2.026 163 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 163 K C 2.037 178.513 176.600 -0.206 0.000 1.048 163 K CA 1.510 57.625 56.287 -0.285 0.000 0.929 163 K CB -0.555 31.694 32.500 -0.418 0.000 0.713 163 K HN 0.467 nan 8.250 nan 0.000 0.439 164 A N 0.788 123.504 122.820 -0.173 0.000 1.908 164 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 164 A C 1.951 179.450 177.584 -0.142 0.000 1.181 164 A CA 1.446 53.377 52.037 -0.177 0.000 0.627 164 A CB -0.786 18.073 19.000 -0.234 0.000 0.818 164 A HN 0.278 nan 8.150 nan 0.000 0.445 165 Y N -0.190 120.051 120.300 -0.099 0.000 2.224 165 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 165 Y C 2.184 178.029 175.900 -0.092 0.000 1.146 165 Y CA 1.016 59.067 58.100 -0.083 0.000 1.182 165 Y CB -0.373 38.043 38.460 -0.074 0.000 0.983 165 Y HN 0.258 nan 8.280 nan 0.000 0.524 166 I N -0.240 120.338 120.570 0.013 0.000 2.202 166 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 166 I C 2.025 178.067 176.117 -0.124 0.000 1.091 166 I CA 1.522 62.761 61.300 -0.101 0.000 1.368 166 I CB -0.392 37.462 38.000 -0.243 0.000 1.058 166 I HN 0.218 nan 8.210 nan 0.000 0.410 167 E N 1.039 121.134 120.200 -0.174 0.000 2.204 167 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 167 E C 2.154 178.789 176.600 0.058 0.000 0.990 167 E CA 1.194 57.584 56.400 -0.016 0.000 0.821 167 E CB -0.195 29.500 29.700 -0.008 0.000 0.750 167 E HN 0.538 nan 8.360 nan 0.000 0.477 168 A N 0.564 123.406 122.820 0.037 0.000 2.072 168 A HA 0.217 4.537 4.320 -0.000 0.000 0.216 168 A C 1.794 179.432 177.584 0.091 0.000 1.156 168 A CA 0.885 52.961 52.037 0.064 0.000 0.701 168 A CB -0.131 18.909 19.000 0.067 0.000 0.816 168 A HN 0.330 nan 8.150 nan 0.000 0.458 169 G N -1.801 107.051 108.800 0.085 0.000 2.140 169 G HA2 0.185 4.145 3.960 -0.000 0.000 0.211 169 G HA3 0.185 4.145 3.960 -0.000 0.000 0.211 169 G C 0.281 175.226 174.900 0.076 0.000 1.013 169 G CA 0.198 45.347 45.100 0.081 0.000 0.705 169 G HN 1.461 nan 8.290 nan 0.000 0.508 170 A N -0.379 122.484 122.820 0.072 0.000 2.407 170 A HA 0.833 5.152 4.320 -0.000 0.000 0.248 170 A C 1.502 179.077 177.584 -0.015 0.000 1.082 170 A CA 0.922 52.963 52.037 0.008 0.000 0.785 170 A CB 0.788 19.743 19.000 -0.076 0.000 1.020 170 A HN 1.762 nan 8.150 nan 0.000 0.489 171 A N 1.690 124.489 122.820 -0.036 0.000 1.997 171 A HA 0.533 4.853 4.320 -0.000 0.000 0.212 171 A C 1.093 178.645 177.584 -0.053 0.000 1.178 171 A CA 1.125 53.148 52.037 -0.023 0.000 0.698 171 A CB -0.156 18.843 19.000 -0.002 0.000 0.842 171 A HN 1.792 nan 8.150 nan 0.000 0.458 172 G N -1.467 107.263 108.800 -0.117 0.000 2.696 172 G HA2 0.526 4.485 3.960 -0.000 0.000 0.295 172 G HA3 0.526 4.485 3.960 -0.000 0.000 0.295 172 G C -1.712 173.062 174.900 -0.211 0.000 1.398 172 G CA -0.307 44.720 45.100 -0.122 0.000 0.920 172 G HN 0.417 nan 8.290 nan 0.000 0.492 173 V N 1.534 121.361 119.914 -0.145 0.000 2.686 173 V HA 0.504 4.623 4.120 -0.000 0.000 0.306 173 V C -0.659 175.341 176.094 -0.158 0.000 1.065 173 V CA -1.034 61.083 62.300 -0.306 0.000 0.894 173 V CB 1.606 33.272 31.823 -0.263 0.000 1.004 173 V HN 1.147 nan 8.190 nan 0.000 0.424 174 H N 2.196 121.116 119.070 -0.250 0.000 2.479 174 H HA 0.833 5.388 4.556 -0.000 0.000 0.335 174 H C -1.680 173.455 175.328 -0.323 0.000 1.142 174 H CA -1.167 54.855 56.048 -0.044 0.000 1.234 174 H CB 1.319 31.252 29.762 0.285 0.000 1.503 174 H HN 0.386 nan 8.280 nan 0.000 0.510 175 F N 0.840 120.999 119.950 0.348 0.000 2.547 175 F HA 0.281 4.807 4.527 -0.001 0.000 0.316 175 F C -0.113 175.864 175.800 0.295 0.000 1.121 175 F CA -0.930 57.234 58.000 0.272 0.000 0.911 175 F CB 2.114 41.225 39.000 0.185 0.000 1.179 175 F HN 0.786 nan 8.300 nan 0.000 0.443 176 E N 0.490 120.860 120.200 0.284 0.000 2.235 176 E HA 0.366 4.716 4.350 -0.000 0.000 0.265 176 E C -1.035 175.314 176.600 -0.419 0.000 0.940 176 E CA -0.821 55.524 56.400 -0.092 0.000 0.819 176 E CB 1.851 31.481 29.700 -0.117 0.000 1.206 176 E HN 0.586 nan 8.360 nan 0.000 0.409 177 D N 0.973 120.942 120.400 -0.717 0.000 2.561 177 D HA -0.009 4.631 4.640 -0.000 0.000 0.232 177 D C -0.048 176.079 176.300 -0.288 0.000 1.198 177 D CA -0.242 53.349 54.000 -0.682 0.000 0.826 177 D CB -0.137 40.283 40.800 -0.632 0.000 0.992 177 D HN 0.512 nan 8.370 nan 0.000 0.490 178 Q N -1.154 118.511 119.800 -0.226 0.000 2.215 178 Q HA 0.362 4.702 4.340 -0.000 0.000 0.256 178 Q C 0.473 176.385 176.000 -0.146 0.000 0.972 178 Q CA -1.053 54.645 55.803 -0.175 0.000 0.889 178 Q CB 1.853 30.492 28.738 -0.164 0.000 1.281 178 Q HN 0.021 nan 8.270 nan 0.000 0.456 179 L N 1.668 122.798 121.223 -0.155 0.000 2.156 179 L HA 0.017 4.356 4.340 -0.000 0.000 0.208 179 L C 1.160 177.955 176.870 -0.124 0.000 1.095 179 L CA 2.497 57.258 54.840 -0.132 0.000 0.770 179 L CB -0.606 41.354 42.059 -0.165 0.000 0.914 179 L HN 1.096 nan 8.230 nan 0.000 0.439 180 A N -2.649 120.091 122.820 -0.134 0.000 2.826 180 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 180 A C 1.199 178.718 177.584 -0.108 0.000 0.684 180 A CA 0.858 52.810 52.037 -0.142 0.000 1.579 180 A CB -2.144 16.740 19.000 -0.194 0.000 1.169 180 A HN 0.571 nan 8.150 nan 0.000 0.672 191 K N -0.377 119.989 120.400 -0.057 0.000 2.202 191 K HA 0.543 4.863 4.320 -0.000 0.000 0.264 191 K C -0.798 175.729 176.600 -0.122 0.000 1.010 191 K CA -0.327 55.906 56.287 -0.089 0.000 0.940 191 K CB 1.939 34.379 32.500 -0.100 0.000 0.983 191 K HN 0.202 nan 8.250 nan 0.000 0.475 192 V N 4.216 124.025 119.914 -0.175 0.000 2.376 192 V HA 0.233 4.353 4.120 -0.000 0.000 0.287 192 V C -0.061 175.886 176.094 -0.245 0.000 1.015 192 V CA -0.884 61.252 62.300 -0.273 0.000 0.834 192 V CB 0.927 32.457 31.823 -0.489 0.000 1.001 192 V HN 0.590 nan 8.190 nan 0.000 0.428 193 L N 5.341 126.443 121.223 -0.200 0.000 2.464 193 L HA 0.506 4.846 4.340 -0.000 0.000 0.264 193 L C 0.356 177.136 176.870 -0.151 0.000 1.199 193 L CA -0.198 54.546 54.840 -0.159 0.000 0.818 193 L CB 0.539 42.526 42.059 -0.119 0.000 1.102 193 L HN 0.615 nan 8.230 nan 0.000 0.473 194 I N -1.303 119.205 120.570 -0.105 0.000 2.783 194 I HA 0.524 4.694 4.170 -0.000 0.000 0.312 194 I C -2.394 173.724 176.117 0.001 0.000 0.988 194 I CA -2.640 58.629 61.300 -0.051 0.000 1.182 194 I CB 0.742 38.727 38.000 -0.025 0.000 1.368 194 I HN 0.271 nan 8.210 nan 0.000 0.511 195 P HA 0.065 nan 4.420 nan 0.000 0.267 195 P C 0.508 177.871 177.300 0.105 0.000 1.200 195 P CA 0.049 63.179 63.100 0.049 0.000 0.772 195 P CB 0.516 32.241 31.700 0.042 0.000 0.855 196 T N 1.725 116.354 114.554 0.126 0.000 2.685 196 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 196 T C 1.729 176.563 174.700 0.223 0.000 1.034 196 T CA 2.237 64.473 62.100 0.227 0.000 1.149 196 T CB -0.651 68.294 68.868 0.128 0.000 0.860 196 T HN 0.489 nan 8.240 nan 0.000 0.449 197 A N 1.160 124.044 122.820 0.107 0.000 1.930 197 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 197 A C 2.655 180.250 177.584 0.019 0.000 1.175 197 A CA 1.759 53.822 52.037 0.043 0.000 0.627 197 A CB -1.057 17.955 19.000 0.020 0.000 0.815 197 A HN 0.515 nan 8.150 nan 0.000 0.443 198 A N -0.901 121.946 122.820 0.044 0.000 1.908 198 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 198 A C 2.077 179.679 177.584 0.031 0.000 1.181 198 A CA 2.219 54.273 52.037 0.029 0.000 0.627 198 A CB -0.865 18.159 19.000 0.040 0.000 0.818 198 A HN 0.712 nan 8.150 nan 0.000 0.445 199 H N -0.311 118.732 119.070 -0.046 0.000 2.428 199 H HA 0.083 4.639 4.556 -0.000 0.000 0.296 199 H C 1.679 176.881 175.328 -0.209 0.000 1.062 199 H CA 1.530 57.491 56.048 -0.144 0.000 1.350 199 H CB -0.233 29.396 29.762 -0.222 0.000 1.403 199 H HN 0.444 nan 8.280 nan 0.000 0.533 200 I N -0.260 120.201 120.570 -0.182 0.000 2.286 200 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 200 I C 2.492 178.409 176.117 -0.333 0.000 1.115 200 I CA 1.030 62.140 61.300 -0.317 0.000 1.392 200 I CB -0.245 37.566 38.000 -0.315 0.000 1.065 200 I HN 0.219 nan 8.210 nan 0.000 0.418 201 R N 0.683 121.052 120.500 -0.219 0.000 2.081 201 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 201 R C 2.156 178.334 176.300 -0.204 0.000 1.131 201 R CA 1.507 57.501 56.100 -0.177 0.000 0.960 201 R CB -0.300 29.937 30.300 -0.106 0.000 0.856 201 R HN 0.407 nan 8.270 nan 0.000 0.436 202 N N 0.799 119.354 118.700 -0.242 0.000 2.084 202 N HA -0.152 4.587 4.740 -0.000 0.000 0.190 202 N C 1.876 177.088 175.510 -0.497 0.000 1.030 202 N CA 1.209 54.074 53.050 -0.308 0.000 0.849 202 N CB -0.304 38.043 38.487 -0.234 0.000 1.012 202 N HN 0.196 nan 8.380 nan 0.000 0.423 203 L N 0.654 121.548 121.223 -0.547 0.000 2.083 203 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 203 L C 1.671 178.388 176.870 -0.255 0.000 1.083 203 L CA 1.110 55.678 54.840 -0.454 0.000 0.752 203 L CB -0.497 41.350 42.059 -0.353 0.000 0.899 203 L HN 0.203 nan 8.230 nan 0.000 0.433 204 N N -0.233 118.346 118.700 -0.201 0.000 2.216 204 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 204 N C 1.979 177.455 175.510 -0.057 0.000 1.017 204 N CA 0.952 53.958 53.050 -0.073 0.000 0.861 204 N CB -0.119 38.331 38.487 -0.062 0.000 0.986 204 N HN 0.296 nan 8.380 nan 0.000 0.428 205 A N 1.193 123.946 122.820 -0.113 0.000 1.865 205 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 205 A C 2.313 179.916 177.584 0.031 0.000 1.191 205 A CA 1.885 53.904 52.037 -0.031 0.000 0.623 205 A CB -1.127 17.846 19.000 -0.045 0.000 0.826 205 A HN 0.338 nan 8.150 nan 0.000 0.444 206 A N -0.555 122.165 122.820 -0.167 0.000 1.940 206 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 206 A C 2.199 179.765 177.584 -0.030 0.000 1.176 206 A CA 2.236 54.185 52.037 -0.146 0.000 0.631 206 A CB -0.429 18.311 19.000 -0.434 0.000 0.814 206 A HN 0.494 nan 8.150 nan 0.000 0.446 207 R N -0.698 119.788 120.500 -0.022 0.000 2.075 207 R HA -0.027 4.312 4.340 -0.000 0.000 0.232 207 R C 1.883 178.205 176.300 0.037 0.000 1.126 207 R CA 1.421 57.535 56.100 0.023 0.000 0.963 207 R CB -0.742 29.581 30.300 0.038 0.000 0.858 207 R HN 0.408 nan 8.270 nan 0.000 0.435 208 L N 0.249 121.469 121.223 -0.003 0.000 2.083 208 L HA 0.011 4.350 4.340 -0.000 0.000 0.209 208 L C 2.016 178.942 176.870 0.094 0.000 1.083 208 L CA 2.095 56.826 54.840 -0.182 0.000 0.752 208 L CB -0.836 41.033 42.059 -0.316 0.000 0.899 208 L HN 0.278 nan 8.230 nan 0.000 0.433 209 A N -0.498 122.404 122.820 0.136 0.000 1.858 209 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 209 A C 2.480 179.994 177.584 -0.116 0.000 1.190 209 A CA 1.861 53.809 52.037 -0.149 0.000 0.617 209 A CB -1.273 17.515 19.000 -0.353 0.000 0.827 209 A HN 0.541 nan 8.150 nan 0.000 0.443 210 A N 0.192 122.981 122.820 -0.052 0.000 1.892 210 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 210 A C 1.765 179.350 177.584 0.001 0.000 1.188 210 A CA 2.125 54.147 52.037 -0.026 0.000 0.631 210 A CB -0.767 18.242 19.000 0.014 0.000 0.822 210 A HN 0.485 nan 8.150 nan 0.000 0.447 211 D N -0.453 119.957 120.400 0.016 0.000 2.117 211 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 211 D C 1.974 178.317 176.300 0.072 0.000 0.987 211 D CA 1.366 55.401 54.000 0.059 0.000 0.829 211 D CB -0.535 40.344 40.800 0.132 0.000 0.961 211 D HN 0.206 nan 8.370 nan 0.000 0.460 212 V N 0.960 120.907 119.914 0.055 0.000 2.515 212 V HA -0.182 3.937 4.120 -0.000 0.000 0.250 212 V C 2.191 178.318 176.094 0.056 0.000 1.058 212 V CA 1.086 63.428 62.300 0.070 0.000 1.064 212 V CB -0.233 31.662 31.823 0.120 0.000 0.675 212 V HN 0.232 nan 8.190 nan 0.000 0.461 213 M N -0.766 118.836 119.600 0.004 0.000 2.506 213 M HA 0.225 4.705 4.480 -0.000 0.000 0.260 213 M C 1.683 178.063 176.300 0.132 0.000 1.104 213 M CA 1.210 56.513 55.300 0.006 0.000 1.112 213 M CB -0.738 31.717 32.600 -0.242 0.000 1.401 213 M HN 0.517 nan 8.290 nan 0.000 0.473 214 G N 2.411 111.269 108.800 0.098 0.000 2.171 214 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.238 214 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.238 214 G C 0.165 175.136 174.900 0.117 0.000 1.039 214 G CA 0.530 45.700 45.100 0.118 0.000 0.759 214 G HN 0.583 nan 8.290 nan 0.000 0.501 215 T N -2.584 112.023 114.554 0.089 0.000 2.863 215 T HA 0.722 5.071 4.350 -0.000 0.000 0.285 215 T C -2.408 172.338 174.700 0.077 0.000 1.009 215 T CA -1.782 60.364 62.100 0.076 0.000 0.989 215 T CB 3.121 72.017 68.868 0.047 0.000 1.004 215 T HN -0.069 nan 8.240 nan 0.000 0.455 216 P HA 0.197 nan 4.420 nan 0.000 0.243 216 P C -0.054 177.226 177.300 -0.034 0.000 1.668 216 P CA -0.299 62.798 63.100 -0.005 0.000 0.898 216 P CB -0.910 30.686 31.700 -0.174 0.000 1.637 217 T N 1.620 116.185 114.554 0.019 0.000 2.902 217 T HA 0.073 4.423 4.350 -0.000 0.000 0.301 217 T C 0.644 175.364 174.700 0.034 0.000 1.012 217 T CA -0.000 62.110 62.100 0.017 0.000 1.151 217 T CB 0.343 69.222 68.868 0.018 0.000 0.946 217 T HN 0.015 nan 8.240 nan 0.000 0.542 218 L N 3.715 124.958 121.223 0.035 0.000 2.397 218 L HA 0.402 4.741 4.340 -0.000 0.000 0.271 218 L C 0.267 177.201 176.870 0.107 0.000 1.148 218 L CA -0.009 54.876 54.840 0.074 0.000 0.825 218 L CB 0.407 42.510 42.059 0.075 0.000 1.117 218 L HN 0.626 nan 8.230 nan 0.000 0.456 219 I N 3.093 123.758 120.570 0.158 0.000 2.410 219 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 219 I C -0.322 175.949 176.117 0.256 0.000 1.009 219 I CA -0.516 60.921 61.300 0.228 0.000 1.111 219 I CB 2.104 40.223 38.000 0.197 0.000 1.262 219 I HN 0.184 nan 8.210 nan 0.000 0.443 220 V N 5.715 125.814 119.914 0.309 0.000 2.407 220 V HA 0.591 4.711 4.120 -0.000 0.000 0.278 220 V C 0.507 176.863 176.094 0.436 0.000 1.037 220 V CA -0.562 61.954 62.300 0.361 0.000 0.900 220 V CB 1.424 33.476 31.823 0.382 0.000 0.983 220 V HN 0.792 nan 8.190 nan 0.000 0.459 221 A N 5.692 128.748 122.820 0.393 0.000 2.290 221 A HA 0.749 5.069 4.320 -0.000 0.000 0.310 221 A C 0.033 177.854 177.584 0.395 0.000 1.202 221 A CA -0.570 51.691 52.037 0.374 0.000 0.837 221 A CB 0.497 19.672 19.000 0.291 0.000 1.139 221 A HN 0.869 nan 8.150 nan 0.000 0.509 222 R N 1.540 122.205 120.500 0.274 0.000 2.562 222 R HA 0.570 4.909 4.340 -0.000 0.000 0.298 222 R C -0.993 175.237 176.300 -0.116 0.000 0.961 222 R CA -0.149 55.928 56.100 -0.039 0.000 0.881 222 R CB 1.600 31.663 30.300 -0.394 0.000 1.159 222 R HN 0.643 nan 8.270 nan 0.000 0.450 223 T N 1.797 116.267 114.554 -0.140 0.000 2.797 223 T HA 0.234 4.584 4.350 -0.000 0.000 0.279 223 T C -0.461 174.078 174.700 -0.270 0.000 0.991 223 T CA -0.572 61.465 62.100 -0.104 0.000 0.979 223 T CB 1.125 70.050 68.868 0.095 0.000 0.943 223 T HN 0.675 nan 8.240 nan 0.000 0.444 224 D N 3.282 123.537 120.400 -0.242 0.000 2.388 224 D HA 0.344 4.984 4.640 -0.000 0.000 0.221 224 D C 1.634 177.821 176.300 -0.189 0.000 1.133 224 D CA -0.021 53.834 54.000 -0.241 0.000 0.831 224 D CB 0.302 40.969 40.800 -0.222 0.000 0.962 224 D HN 0.595 nan 8.370 nan 0.000 0.502 225 A N 0.246 122.961 122.820 -0.175 0.000 2.119 225 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 225 A C 2.003 179.489 177.584 -0.164 0.000 1.153 225 A CA 0.690 52.623 52.037 -0.172 0.000 0.692 225 A CB -0.177 18.704 19.000 -0.198 0.000 0.799 225 A HN 0.194 nan 8.150 nan 0.000 0.458 226 E N 0.010 120.112 120.200 -0.164 0.000 2.085 226 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 226 E C 1.878 178.408 176.600 -0.116 0.000 0.994 226 E CA 1.418 57.734 56.400 -0.141 0.000 0.801 226 E CB -0.090 29.513 29.700 -0.162 0.000 0.743 226 E HN 0.560 nan 8.360 nan 0.000 0.453 227 A N 0.180 122.928 122.820 -0.120 0.000 2.197 227 A HA 0.435 4.755 4.320 -0.000 0.000 0.210 227 A C 1.002 178.536 177.584 -0.083 0.000 1.180 227 A CA 0.445 52.426 52.037 -0.093 0.000 0.846 227 A CB 0.277 19.222 19.000 -0.091 0.000 0.884 227 A HN 0.214 nan 8.150 nan 0.000 0.487 228 A N 0.425 123.185 122.820 -0.100 0.000 2.454 228 A HA 0.456 4.776 4.320 -0.000 0.000 0.260 228 A C 0.678 178.218 177.584 -0.073 0.000 1.106 228 A CA 0.006 51.988 52.037 -0.093 0.000 0.780 228 A CB 0.121 19.051 19.000 -0.117 0.000 1.044 228 A HN 0.371 nan 8.150 nan 0.000 0.498 229 K N 1.539 121.908 120.400 -0.052 0.000 2.353 229 K HA 0.315 4.635 4.320 -0.000 0.000 0.195 229 K C -0.361 176.228 176.600 -0.018 0.000 1.031 229 K CA 0.307 56.577 56.287 -0.028 0.000 1.079 229 K CB 0.166 32.660 32.500 -0.011 0.000 0.857 229 K HN 0.701 nan 8.250 nan 0.000 0.535 230 L N 1.004 122.200 121.223 -0.044 0.000 2.333 230 L HA 0.554 4.894 4.340 -0.000 0.000 0.269 230 L C -1.203 175.605 176.870 -0.103 0.000 1.010 230 L CA -1.330 53.482 54.840 -0.046 0.000 0.818 230 L CB 1.691 43.718 42.059 -0.053 0.000 1.306 230 L HN -0.132 nan 8.230 nan 0.000 0.430 231 L N 0.006 121.187 121.223 -0.070 0.000 2.464 231 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 231 L C 0.834 177.681 176.870 -0.039 0.000 0.965 231 L CA -0.062 54.734 54.840 -0.073 0.000 0.833 231 L CB 2.035 44.097 42.059 0.004 0.000 1.296 231 L HN 0.762 nan 8.230 nan 0.000 0.405 232 T N 0.278 114.741 114.554 -0.151 0.000 2.652 232 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 232 T C 0.792 175.679 174.700 0.312 0.000 1.039 232 T CA 1.317 63.406 62.100 -0.017 0.000 1.153 232 T CB -0.330 68.514 68.868 -0.040 0.000 0.863 232 T HN 0.611 nan 8.240 nan 0.000 0.428 233 S N 0.925 116.756 115.700 0.219 0.000 2.546 233 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 233 S C -0.624 173.946 174.600 -0.051 0.000 1.121 233 S CA -0.425 57.909 58.200 0.222 0.000 0.887 233 S CB 1.882 65.178 63.200 0.160 0.000 1.094 233 S HN 0.507 nan 8.310 nan 0.000 0.474 234 D N 3.394 123.570 120.400 -0.373 0.000 2.325 234 D HA -0.007 4.633 4.640 -0.000 0.000 0.225 234 D C 1.472 177.686 176.300 -0.143 0.000 1.096 234 D CA -0.203 53.545 54.000 -0.418 0.000 0.844 234 D CB -0.167 40.127 40.800 -0.843 0.000 0.925 234 D HN 0.441 nan 8.370 nan 0.000 0.513 235 I N 1.196 121.731 120.570 -0.057 0.000 2.236 235 I HA -0.207 3.962 4.170 -0.000 0.000 0.249 235 I C 0.320 176.439 176.117 0.003 0.000 1.102 235 I CA 1.108 62.407 61.300 -0.003 0.000 1.365 235 I CB -0.239 37.775 38.000 0.024 0.000 1.051 235 I HN -0.095 nan 8.210 nan 0.000 0.420 236 D N 0.532 120.935 120.400 0.005 0.000 2.295 236 D HA 0.030 4.670 4.640 -0.000 0.000 0.248 236 D C 0.983 177.298 176.300 0.026 0.000 1.154 236 D CA 0.077 54.090 54.000 0.022 0.000 0.857 236 D CB 1.095 41.917 40.800 0.037 0.000 1.117 236 D HN 0.299 nan 8.370 nan 0.000 0.468 237 E N 2.176 122.391 120.200 0.025 0.000 2.333 237 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 237 E C 1.524 178.143 176.600 0.031 0.000 1.007 237 E CA 0.777 57.191 56.400 0.022 0.000 0.845 237 E CB 0.351 30.060 29.700 0.014 0.000 0.766 237 E HN 0.398 nan 8.360 nan 0.000 0.507 238 R N 0.319 120.851 120.500 0.052 0.000 2.193 238 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 238 R C 1.092 177.485 176.300 0.155 0.000 1.055 238 R CA 0.984 57.135 56.100 0.084 0.000 0.995 238 R CB 0.207 30.556 30.300 0.082 0.000 0.893 238 R HN 0.125 nan 8.270 nan 0.000 0.459 239 D N 0.169 120.650 120.400 0.135 0.000 2.327 239 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 239 D C 1.632 178.028 176.300 0.160 0.000 0.989 239 D CA 0.458 54.584 54.000 0.210 0.000 0.873 239 D CB 0.103 40.963 40.800 0.099 0.000 0.955 239 D HN 0.202 nan 8.370 nan 0.000 0.515 240 Q N 0.524 120.362 119.800 0.064 0.000 2.112 240 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 240 Q C -0.661 175.353 176.000 0.023 0.000 0.987 240 Q CA 1.502 57.346 55.803 0.067 0.000 0.858 240 Q CB -0.948 27.842 28.738 0.087 0.000 0.905 240 Q HN 0.276 nan 8.270 nan 0.000 0.420 241 P HA -0.165 nan 4.420 nan 0.000 0.220 241 P C 0.302 177.332 177.300 -0.449 0.000 1.144 241 P CA 1.286 64.163 63.100 -0.372 0.000 0.800 241 P CB -0.047 31.243 31.700 -0.683 0.000 0.772 242 F N -2.329 117.623 119.950 0.003 0.000 2.746 242 F HA 0.074 4.601 4.527 -0.000 0.000 0.297 242 F C 1.086 176.858 175.800 -0.047 0.000 1.113 242 F CA -0.155 57.835 58.000 -0.017 0.000 1.367 242 F CB -0.641 38.344 39.000 -0.024 0.000 1.111 242 F HN -0.379 nan 8.300 nan 0.000 0.590 243 V N 1.252 121.178 119.914 0.020 0.000 2.637 243 V HA -0.034 4.085 4.120 -0.000 0.000 0.296 243 V C -0.008 176.020 176.094 -0.111 0.000 1.046 243 V CA -0.382 61.816 62.300 -0.171 0.000 1.066 243 V CB 0.824 32.266 31.823 -0.635 0.000 0.968 243 V HN 0.018 nan 8.190 nan 0.000 0.483 244 D N 3.185 123.543 120.400 -0.070 0.000 2.524 244 D HA 0.178 4.818 4.640 -0.000 0.000 0.222 244 D C 0.543 176.853 176.300 0.017 0.000 1.142 244 D CA -0.245 53.764 54.000 0.015 0.000 0.973 244 D CB 0.079 40.901 40.800 0.035 0.000 1.025 244 D HN 0.499 nan 8.370 nan 0.000 0.519 245 Y N 1.171 121.523 120.300 0.087 0.000 2.651 245 Y HA -0.059 4.491 4.550 -0.000 0.000 0.296 245 Y C 1.662 177.608 175.900 0.078 0.000 1.150 245 Y CA 0.815 58.978 58.100 0.104 0.000 1.348 245 Y CB 0.079 38.583 38.460 0.073 0.000 0.983 245 Y HN 0.454 nan 8.280 nan 0.000 0.555 246 E N -0.873 119.436 120.200 0.181 0.000 2.489 246 E HA 0.078 4.427 4.350 -0.000 0.000 0.193 246 E C 1.919 178.567 176.600 0.081 0.000 1.057 246 E CA 0.411 56.882 56.400 0.118 0.000 0.866 246 E CB 0.162 29.916 29.700 0.090 0.000 0.916 246 E HN 0.462 nan 8.360 nan 0.000 0.500 247 A N 1.008 123.874 122.820 0.076 0.000 1.878 247 A HA 0.117 4.437 4.320 -0.000 0.000 0.213 247 A C 2.151 179.755 177.584 0.033 0.000 1.192 247 A CA 1.258 53.322 52.037 0.046 0.000 0.619 247 A CB -0.375 18.645 19.000 0.035 0.000 0.837 247 A HN 0.314 nan 8.150 nan 0.000 0.446 248 G N -0.768 108.053 108.800 0.035 0.000 2.641 248 G HA2 0.279 4.239 3.960 -0.000 0.000 0.211 248 G HA3 0.279 4.239 3.960 -0.000 0.000 0.211 248 G C 0.852 175.746 174.900 -0.011 0.000 1.190 248 G CA -0.220 44.915 45.100 0.059 0.000 0.842 248 G HN 0.390 nan 8.290 nan 0.000 0.585 249 R N 0.438 120.890 120.500 -0.081 0.000 2.732 249 R HA 0.509 4.849 4.340 -0.000 0.000 0.278 249 R C 0.005 176.230 176.300 -0.124 0.000 0.976 249 R CA -0.329 55.656 56.100 -0.191 0.000 0.963 249 R CB 1.625 31.728 30.300 -0.330 0.000 1.150 249 R HN 0.363 nan 8.270 nan 0.000 0.478 250 T N -1.451 113.029 114.554 -0.124 0.000 2.788 250 T HA 0.230 4.579 4.350 -0.000 0.000 0.280 250 T C 1.398 176.007 174.700 -0.152 0.000 0.984 250 T CA -0.280 61.762 62.100 -0.098 0.000 0.972 250 T CB 1.261 70.099 68.868 -0.050 0.000 1.039 250 T HN 0.620 nan 8.240 nan 0.000 0.530 251 A N 0.173 122.915 122.820 -0.130 0.000 2.076 251 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 251 A C 1.919 179.374 177.584 -0.214 0.000 1.160 251 A CA 1.529 53.482 52.037 -0.139 0.000 0.653 251 A CB -0.912 18.028 19.000 -0.101 0.000 0.801 251 A HN 0.900 nan 8.150 nan 0.000 0.455 252 E N -1.729 118.271 120.200 -0.333 0.000 2.474 252 E HA 0.342 4.691 4.350 -0.000 0.000 0.194 252 E C 1.164 177.354 176.600 -0.684 0.000 1.041 252 E CA 0.659 56.727 56.400 -0.553 0.000 0.874 252 E CB 0.047 29.260 29.700 -0.812 0.000 0.914 252 E HN 0.722 nan 8.360 nan 0.000 0.498 253 G N 0.128 108.639 108.800 -0.481 0.000 2.141 253 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.231 253 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.231 253 G C -0.198 174.528 174.900 -0.289 0.000 0.984 253 G CA -0.423 44.462 45.100 -0.358 0.000 0.660 253 G HN 0.110 nan 8.290 nan 0.000 0.525 254 F N 0.247 120.081 119.950 -0.194 0.000 2.382 254 F HA 0.678 5.204 4.527 -0.001 0.000 0.331 254 F C 0.810 176.452 175.800 -0.263 0.000 1.121 254 F CA -1.696 56.208 58.000 -0.159 0.000 1.183 254 F CB 0.325 39.292 39.000 -0.056 0.000 1.207 254 F HN 0.053 nan 8.300 nan 0.000 0.555 255 Y N 0.647 121.045 120.300 0.163 0.000 2.320 255 Y HA 0.327 4.877 4.550 -0.000 0.000 0.334 255 Y C 0.319 176.214 175.900 -0.008 0.000 1.055 255 Y CA -0.650 57.461 58.100 0.018 0.000 1.143 255 Y CB 0.824 39.247 38.460 -0.062 0.000 1.193 255 Y HN 0.489 nan 8.280 nan 0.000 0.477 256 Q N 1.604 121.469 119.800 0.108 0.000 2.352 256 Q HA 0.475 4.814 4.340 -0.000 0.000 0.260 256 Q C -1.116 174.905 176.000 0.036 0.000 0.976 256 Q CA 0.056 55.893 55.803 0.057 0.000 0.881 256 Q CB 1.027 29.788 28.738 0.037 0.000 1.235 256 Q HN 0.506 nan 8.270 nan 0.000 0.419 257 V N 2.513 122.445 119.914 0.031 0.000 2.971 257 V HA 0.318 4.437 4.120 -0.000 0.000 0.309 257 V C -0.945 175.177 176.094 0.046 0.000 1.130 257 V CA -0.974 61.349 62.300 0.039 0.000 0.964 257 V CB 2.384 34.222 31.823 0.024 0.000 1.029 257 V HN 0.645 nan 8.190 nan 0.000 0.427 258 K N 4.322 124.779 120.400 0.095 0.000 2.297 258 K HA 0.291 4.610 4.320 -0.000 0.000 0.286 258 K C -0.092 176.525 176.600 0.028 0.000 1.053 258 K CA -0.360 55.979 56.287 0.087 0.000 0.940 258 K CB 0.608 33.200 32.500 0.153 0.000 1.019 258 K HN 0.887 nan 8.250 nan 0.000 0.475 259 N N 2.783 121.477 118.700 -0.010 0.000 2.476 259 N HA 0.535 5.275 4.740 -0.000 0.000 0.287 259 N C 0.350 175.830 175.510 -0.050 0.000 1.262 259 N CA 0.258 53.272 53.050 -0.061 0.000 0.980 259 N CB 0.839 39.290 38.487 -0.061 0.000 1.163 259 N HN 0.732 nan 8.380 nan 0.000 0.592 260 G N -0.713 108.043 108.800 -0.073 0.000 2.352 260 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.324 260 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.324 260 G C 0.166 175.033 174.900 -0.056 0.000 1.249 260 G CA -0.124 44.946 45.100 -0.049 0.000 1.053 260 G HN 0.664 nan 8.290 nan 0.000 0.492 261 I N 0.751 121.315 120.570 -0.010 0.000 2.617 261 I HA 0.069 4.239 4.170 -0.000 0.000 0.256 261 I C 2.444 178.588 176.117 0.046 0.000 1.167 261 I CA 1.630 62.949 61.300 0.031 0.000 1.469 261 I CB -0.235 37.807 38.000 0.071 0.000 1.098 261 I HN 0.719 nan 8.210 nan 0.000 0.436 262 E N 1.191 121.412 120.200 0.035 0.000 2.038 262 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 262 E C -0.685 175.871 176.600 -0.073 0.000 1.000 262 E CA 1.701 58.148 56.400 0.078 0.000 0.803 262 E CB -1.141 28.695 29.700 0.226 0.000 0.750 262 E HN 0.497 nan 8.360 nan 0.000 0.448 263 P HA -0.075 nan 4.420 nan 0.000 0.219 263 P C 1.118 178.228 177.300 -0.318 0.000 1.150 263 P CA 0.942 63.570 63.100 -0.787 0.000 0.814 263 P CB -0.013 31.119 31.700 -0.946 0.000 0.787 264 C N -0.755 118.458 119.300 -0.144 0.000 2.413 264 C HA -0.131 4.328 4.460 -0.000 0.000 0.276 264 C C 2.654 177.758 174.990 0.190 0.000 1.236 264 C CA 0.650 59.683 59.018 0.024 0.000 1.735 264 C CB -1.756 26.004 27.740 0.033 0.000 2.031 264 C HN 0.162 nan 8.230 nan 0.000 0.474 265 I N 1.523 122.202 120.570 0.182 0.000 2.127 265 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 265 I C 2.781 178.901 176.117 0.005 0.000 1.075 265 I CA 1.775 63.123 61.300 0.081 0.000 1.334 265 I CB -0.657 37.371 38.000 0.047 0.000 1.040 265 I HN 0.306 nan 8.210 nan 0.000 0.405 266 A N 0.749 123.571 122.820 0.002 0.000 1.859 266 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 266 A C 2.407 179.929 177.584 -0.103 0.000 1.198 266 A CA 2.017 54.061 52.037 0.012 0.000 0.629 266 A CB -0.726 18.354 19.000 0.133 0.000 0.830 266 A HN 0.308 nan 8.150 nan 0.000 0.446 267 R N -0.782 119.583 120.500 -0.225 0.000 2.073 267 R HA -0.070 4.269 4.340 -0.000 0.000 0.234 267 R C 2.550 178.418 176.300 -0.719 0.000 1.134 267 R CA 1.286 57.032 56.100 -0.589 0.000 0.952 267 R CB -0.538 29.437 30.300 -0.541 0.000 0.850 267 R HN 0.533 nan 8.270 nan 0.000 0.433 268 A N 1.120 123.818 122.820 -0.204 0.000 1.892 268 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 268 A C 2.160 179.750 177.584 0.010 0.000 1.188 268 A CA 1.596 53.666 52.037 0.054 0.000 0.631 268 A CB -0.621 18.514 19.000 0.226 0.000 0.822 268 A HN 0.234 nan 8.150 nan 0.000 0.447 269 I N -0.454 120.106 120.570 -0.016 0.000 2.202 269 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 269 I C 2.990 179.174 176.117 0.113 0.000 1.091 269 I CA 0.992 62.347 61.300 0.093 0.000 1.368 269 I CB -0.359 37.690 38.000 0.083 0.000 1.058 269 I HN 0.359 nan 8.210 nan 0.000 0.410 270 A N 0.452 123.278 122.820 0.009 0.000 1.917 270 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 270 A C 2.106 179.816 177.584 0.210 0.000 1.182 270 A CA 1.854 53.923 52.037 0.055 0.000 0.633 270 A CB -0.977 17.981 19.000 -0.071 0.000 0.819 270 A HN 0.448 nan 8.150 nan 0.000 0.448 271 Y N -0.391 120.022 120.300 0.187 0.000 2.395 271 Y HA 0.174 4.724 4.550 -0.000 0.000 0.293 271 Y C 2.809 178.815 175.900 0.176 0.000 1.123 271 Y CA -0.269 57.959 58.100 0.213 0.000 1.227 271 Y CB -1.252 37.333 38.460 0.209 0.000 1.012 271 Y HN 0.329 nan 8.280 nan 0.000 0.552 272 A N 1.167 124.078 122.820 0.151 0.000 1.903 272 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 272 A C -0.120 177.328 177.584 -0.227 0.000 1.191 272 A CA 2.035 53.986 52.037 -0.143 0.000 0.638 272 A CB -1.860 16.771 19.000 -0.615 0.000 0.823 272 A HN 0.297 nan 8.150 nan 0.000 0.451 273 P HA -0.048 nan 4.420 nan 0.000 0.234 273 P C 0.069 177.068 177.300 -0.502 0.000 1.167 273 P CA 0.908 63.744 63.100 -0.440 0.000 0.763 273 P CB -0.133 31.193 31.700 -0.623 0.000 0.835 274 Y N -1.603 118.702 120.300 0.009 0.000 2.481 274 Y HA 0.195 4.744 4.550 -0.000 0.000 0.247 274 Y C 1.457 177.363 175.900 0.009 0.000 1.151 274 Y CA -0.592 57.506 58.100 -0.003 0.000 1.238 274 Y CB -0.262 38.194 38.460 -0.007 0.000 1.179 274 Y HN 0.092 nan 8.280 nan 0.000 0.524 275 C N -2.899 116.490 119.300 0.148 0.000 3.259 275 C HA 0.540 5.000 4.460 -0.000 0.000 0.328 275 C C 0.792 175.880 174.990 0.164 0.000 1.425 275 C CA -0.644 58.469 59.018 0.159 0.000 1.465 275 C CB 1.804 29.665 27.740 0.201 0.000 1.890 275 C HN 0.211 nan 8.230 nan 0.000 0.450 276 D N -0.079 120.444 120.400 0.204 0.000 2.394 276 D HA 0.274 4.913 4.640 -0.000 0.000 0.226 276 D C -0.077 176.378 176.300 0.257 0.000 0.990 276 D CA 1.096 55.252 54.000 0.260 0.000 0.902 276 D CB 0.319 41.296 40.800 0.295 0.000 1.038 276 D HN 0.430 nan 8.370 nan 0.000 0.499 277 L N 0.353 121.722 121.223 0.244 0.000 2.371 277 L HA 0.475 4.815 4.340 -0.000 0.000 0.262 277 L C -0.713 176.343 176.870 0.311 0.000 1.006 277 L CA -0.588 54.404 54.840 0.254 0.000 0.818 277 L CB 2.941 45.143 42.059 0.239 0.000 1.354 277 L HN -0.247 nan 8.230 nan 0.000 0.415 278 I N 0.866 121.642 120.570 0.342 0.000 2.509 278 I HA 0.502 4.672 4.170 -0.000 0.000 0.293 278 I C -1.675 174.782 176.117 0.567 0.000 1.020 278 I CA -0.260 61.298 61.300 0.431 0.000 1.088 278 I CB 2.014 40.236 38.000 0.370 0.000 1.267 278 I HN 0.580 nan 8.210 nan 0.000 0.430 279 W N 8.843 130.329 121.300 0.310 0.000 2.957 279 W HA 0.544 5.204 4.660 -0.001 0.000 0.336 279 W C -1.801 174.736 176.519 0.030 0.000 1.087 279 W CA -1.682 55.779 57.345 0.194 0.000 1.235 279 W CB 1.582 31.150 29.460 0.181 0.000 1.399 279 W HN 0.331 nan 8.180 nan 0.000 0.480 280 M N 5.740 125.338 119.600 -0.003 0.000 2.066 280 M HA 0.271 4.751 4.480 -0.000 0.000 0.340 280 M C -0.160 175.895 176.300 -0.409 0.000 1.053 280 M CA -0.560 54.477 55.300 -0.438 0.000 0.983 280 M CB 0.942 32.957 32.600 -0.976 0.000 1.520 280 M HN 0.530 nan 8.290 nan 0.000 0.428 281 E N 3.617 123.432 120.200 -0.642 0.000 2.415 281 E HA 0.091 4.441 4.350 -0.000 0.000 0.260 281 E C -1.141 175.282 176.600 -0.295 0.000 1.016 281 E CA 0.608 56.723 56.400 -0.474 0.000 0.924 281 E CB 0.593 29.969 29.700 -0.539 0.000 0.961 281 E HN 0.620 nan 8.360 nan 0.000 0.459 282 T N 2.598 117.000 114.554 -0.254 0.000 2.861 282 T HA 0.374 4.724 4.350 -0.000 0.000 0.287 282 T C 0.732 175.281 174.700 -0.252 0.000 1.003 282 T CA -0.003 61.936 62.100 -0.268 0.000 0.977 282 T CB 0.990 69.668 68.868 -0.316 0.000 0.996 282 T HN 0.474 nan 8.240 nan 0.000 0.448 283 S N 3.160 118.732 115.700 -0.214 0.000 2.475 283 S HA 0.186 4.656 4.470 -0.000 0.000 0.224 283 S C 0.202 174.637 174.600 -0.275 0.000 1.042 283 S CA -0.154 57.934 58.200 -0.188 0.000 0.935 283 S CB -0.245 62.886 63.200 -0.115 0.000 0.801 283 S HN 0.689 nan 8.310 nan 0.000 0.509 284 K N 2.493 122.702 120.400 -0.318 0.000 2.414 284 K HA 0.598 4.918 4.320 -0.000 0.000 0.251 284 K C -3.291 172.952 176.600 -0.595 0.000 1.037 284 K CA -2.201 53.799 56.287 -0.478 0.000 0.980 284 K CB 0.579 32.960 32.500 -0.198 0.000 1.280 284 K HN 0.027 nan 8.250 nan 0.000 0.451 285 P HA 0.007 nan 4.420 nan 0.000 0.263 285 P C -0.902 176.233 177.300 -0.275 0.000 1.195 285 P CA 0.258 63.011 63.100 -0.579 0.000 0.762 285 P CB 0.458 31.468 31.700 -1.151 0.000 0.799 286 D N 3.072 123.488 120.400 0.026 0.000 2.613 286 D HA 0.109 4.748 4.640 -0.000 0.000 0.230 286 D C 0.914 177.195 176.300 -0.033 0.000 1.365 286 D CA -0.402 53.608 54.000 0.016 0.000 0.976 286 D CB 1.305 42.087 40.800 -0.029 0.000 1.415 286 D HN 0.078 nan 8.370 nan 0.000 0.589 287 L N 2.259 123.419 121.223 -0.106 0.000 2.131 287 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 287 L C 2.451 179.243 176.870 -0.130 0.000 1.092 287 L CA 1.477 56.154 54.840 -0.271 0.000 0.759 287 L CB -0.240 41.626 42.059 -0.321 0.000 0.903 287 L HN 0.440 nan 8.230 nan 0.000 0.435 288 A N -0.779 122.006 122.820 -0.057 0.000 1.873 288 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 288 A C 2.264 179.857 177.584 0.014 0.000 1.186 288 A CA 1.360 53.387 52.037 -0.017 0.000 0.616 288 A CB -0.486 18.511 19.000 -0.005 0.000 0.823 288 A HN 0.410 nan 8.150 nan 0.000 0.442 289 Q N -0.780 119.030 119.800 0.017 0.000 2.224 289 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 289 Q C 2.166 178.230 176.000 0.107 0.000 0.970 289 Q CA 1.142 56.975 55.803 0.050 0.000 0.865 289 Q CB -0.212 28.541 28.738 0.025 0.000 0.922 289 Q HN 0.648 nan 8.270 nan 0.000 0.445 290 A N 0.525 123.390 122.820 0.074 0.000 1.968 290 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 290 A C 2.015 179.764 177.584 0.275 0.000 1.169 290 A CA 0.946 53.075 52.037 0.152 0.000 0.638 290 A CB -0.353 18.532 19.000 -0.192 0.000 0.812 290 A HN 0.242 nan 8.150 nan 0.000 0.446 291 R N -0.659 119.919 120.500 0.130 0.000 2.075 291 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 291 R C 2.478 178.847 176.300 0.115 0.000 1.126 291 R CA 1.094 57.262 56.100 0.114 0.000 0.963 291 R CB -0.239 30.085 30.300 0.040 0.000 0.858 291 R HN 0.434 nan 8.270 nan 0.000 0.435 292 R N -0.302 120.266 120.500 0.114 0.000 2.103 292 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 292 R C 2.198 178.575 176.300 0.128 0.000 1.132 292 R CA 2.223 58.386 56.100 0.105 0.000 0.925 292 R CB -0.770 29.594 30.300 0.107 0.000 0.842 292 R HN 0.232 nan 8.270 nan 0.000 0.430 293 F N 1.090 121.076 119.950 0.060 0.000 2.091 293 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 293 F C 2.260 178.057 175.800 -0.004 0.000 1.103 293 F CA 1.714 59.749 58.000 0.058 0.000 1.228 293 F CB -0.469 38.606 39.000 0.126 0.000 0.984 293 F HN 0.108 nan 8.300 nan 0.000 0.477 294 A N 0.082 122.942 122.820 0.068 0.000 1.865 294 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 294 A C 2.150 179.543 177.584 -0.318 0.000 1.191 294 A CA 1.992 53.880 52.037 -0.248 0.000 0.623 294 A CB -1.063 17.882 19.000 -0.092 0.000 0.826 294 A HN 0.567 nan 8.150 nan 0.000 0.444 295 E N -0.447 119.709 120.200 -0.074 0.000 2.038 295 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 295 E C 2.382 178.945 176.600 -0.061 0.000 1.000 295 E CA 1.037 57.433 56.400 -0.008 0.000 0.803 295 E CB -0.331 29.383 29.700 0.023 0.000 0.750 295 E HN 0.607 nan 8.360 nan 0.000 0.448 296 A N 0.874 123.631 122.820 -0.106 0.000 1.908 296 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 296 A C 2.501 179.982 177.584 -0.172 0.000 1.181 296 A CA 1.446 53.416 52.037 -0.113 0.000 0.627 296 A CB -0.752 18.191 19.000 -0.096 0.000 0.818 296 A HN 0.139 nan 8.150 nan 0.000 0.445 297 V N -0.463 119.242 119.914 -0.349 0.000 2.358 297 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 297 V C 2.428 178.438 176.094 -0.140 0.000 1.047 297 V CA 2.068 64.163 62.300 -0.342 0.000 1.035 297 V CB -1.010 30.427 31.823 -0.644 0.000 0.658 297 V HN 0.654 nan 8.190 nan 0.000 0.452 298 H N 0.130 119.140 119.070 -0.101 0.000 2.457 298 H HA -0.118 4.438 4.556 -0.000 0.000 0.294 298 H C 2.260 177.559 175.328 -0.049 0.000 1.064 298 H CA 1.614 57.630 56.048 -0.052 0.000 1.330 298 H CB -0.146 29.580 29.762 -0.059 0.000 1.395 298 H HN 0.424 nan 8.280 nan 0.000 0.541 299 K N 0.627 121.057 120.400 0.050 0.000 2.103 299 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 299 K C 2.203 178.775 176.600 -0.047 0.000 1.048 299 K CA 1.263 57.550 56.287 -0.001 0.000 0.930 299 K CB 0.062 32.553 32.500 -0.015 0.000 0.716 299 K HN 0.197 nan 8.250 nan 0.000 0.444 300 A N -0.175 122.600 122.820 -0.076 0.000 1.903 300 A HA -0.004 4.315 4.320 -0.000 0.000 0.213 300 A C 0.332 177.654 177.584 -0.435 0.000 1.185 300 A CA 0.691 52.595 52.037 -0.222 0.000 0.628 300 A CB -0.057 18.842 19.000 -0.168 0.000 0.830 300 A HN 0.360 nan 8.150 nan 0.000 0.446 301 H N 0.019 119.109 119.070 0.033 0.000 2.716 301 H HA 0.268 4.824 4.556 -0.000 0.000 0.260 301 H C -2.914 172.489 175.328 0.125 0.000 1.280 301 H CA -2.024 54.062 56.048 0.063 0.000 1.506 301 H CB 0.679 30.477 29.762 0.060 0.000 1.514 301 H HN 0.291 nan 8.280 nan 0.000 0.502 302 P HA 0.040 nan 4.420 nan 0.000 0.271 302 P C 1.078 178.380 177.300 0.003 0.000 1.220 302 P CA 0.657 63.782 63.100 0.043 0.000 0.768 302 P CB 0.966 32.660 31.700 -0.011 0.000 0.848 303 G N 1.708 110.377 108.800 -0.219 0.000 2.155 303 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 303 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 303 G C 0.263 175.190 174.900 0.045 0.000 0.983 303 G CA 0.253 45.246 45.100 -0.178 0.000 0.676 303 G HN 0.694 nan 8.290 nan 0.000 0.528 304 K N 0.515 121.057 120.400 0.238 0.000 2.416 304 K HA 0.475 4.795 4.320 -0.000 0.000 0.283 304 K C 0.965 177.708 176.600 0.238 0.000 1.037 304 K CA -0.362 56.073 56.287 0.248 0.000 0.995 304 K CB 0.068 32.704 32.500 0.227 0.000 0.938 304 K HN 0.264 nan 8.250 nan 0.000 0.475 305 L N 5.722 127.039 121.223 0.156 0.000 2.455 305 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 305 L C -0.123 176.831 176.870 0.140 0.000 1.174 305 L CA 0.179 55.085 54.840 0.109 0.000 0.869 305 L CB 0.027 42.118 42.059 0.053 0.000 1.130 305 L HN 0.458 nan 8.230 nan 0.000 0.474 306 L N 3.123 124.414 121.223 0.113 0.000 2.354 306 L HA 0.853 5.193 4.340 -0.000 0.000 0.269 306 L C -0.184 176.882 176.870 0.327 0.000 1.005 306 L CA -0.684 54.254 54.840 0.163 0.000 0.819 306 L CB 1.907 43.873 42.059 -0.154 0.000 1.311 306 L HN 0.673 nan 8.230 nan 0.000 0.423 307 A N 1.529 124.623 122.820 0.456 0.000 2.356 307 A HA 0.765 5.085 4.320 -0.000 0.000 0.323 307 A C -1.941 175.832 177.584 0.316 0.000 1.119 307 A CA -0.404 51.883 52.037 0.418 0.000 0.790 307 A CB 1.527 20.757 19.000 0.383 0.000 1.273 307 A HN 0.641 nan 8.150 nan 0.000 0.452 308 Y N 1.985 122.157 120.300 -0.215 0.000 2.386 308 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 308 Y C -0.294 174.963 175.900 -1.071 0.000 1.002 308 Y CA -0.706 57.084 58.100 -0.517 0.000 1.068 308 Y CB 1.612 39.761 38.460 -0.519 0.000 1.203 308 Y HN 0.786 nan 8.280 nan 0.000 0.443 309 N N 5.676 123.550 118.700 -1.377 0.000 2.419 309 N HA 0.187 4.927 4.740 -0.000 0.000 0.264 309 N C -1.376 173.696 175.510 -0.731 0.000 1.031 309 N CA -0.267 52.011 53.050 -1.286 0.000 0.951 309 N CB 0.772 38.844 38.487 -0.691 0.000 1.101 309 N HN 0.638 nan 8.380 nan 0.000 0.488 310 C N 2.959 122.009 119.300 -0.417 0.000 2.227 310 C HA 0.174 4.634 4.460 -0.000 0.000 0.333 310 C C 1.176 176.201 174.990 0.058 0.000 1.145 310 C CA -0.668 58.343 59.018 -0.011 0.000 1.643 310 C CB -1.008 26.741 27.740 0.016 0.000 2.185 310 C HN 0.723 nan 8.230 nan 0.000 0.497 311 S N 5.150 120.870 115.700 0.033 0.000 2.673 311 S HA 0.028 4.497 4.470 -0.000 0.000 0.308 311 S C -0.504 174.240 174.600 0.240 0.000 1.246 311 S CA -0.457 57.761 58.200 0.030 0.000 1.077 311 S CB 0.587 63.723 63.200 -0.107 0.000 0.814 311 S HN 0.685 nan 8.310 nan 0.000 0.503 312 P HA -0.006 nan 4.420 nan 0.000 0.227 312 P C 1.084 178.407 177.300 0.040 0.000 1.161 312 P CA 0.672 63.821 63.100 0.083 0.000 0.788 312 P CB -0.056 31.669 31.700 0.040 0.000 0.822 313 S N -1.587 114.139 115.700 0.044 0.000 2.486 313 S HA 0.032 4.501 4.470 -0.000 0.000 0.220 313 S C 0.647 175.253 174.600 0.009 0.000 1.011 313 S CA -0.492 57.715 58.200 0.012 0.000 0.921 313 S CB -1.326 61.875 63.200 0.002 0.000 0.785 313 S HN -0.049 nan 8.310 nan 0.000 0.517 314 F N 4.389 124.226 119.950 -0.189 0.000 2.593 314 F HA 0.147 4.674 4.527 -0.001 0.000 0.393 314 F C 0.594 176.181 175.800 -0.354 0.000 1.037 314 F CA -0.751 57.011 58.000 -0.398 0.000 1.195 314 F CB -0.336 38.199 39.000 -0.774 0.000 1.034 314 F HN 0.226 nan 8.300 nan 0.000 0.552 315 N N 6.002 124.275 118.700 -0.711 0.000 2.498 315 N HA -0.032 4.708 4.740 -0.000 0.000 0.277 315 N C 0.447 175.501 175.510 -0.760 0.000 1.208 315 N CA -0.338 52.390 53.050 -0.535 0.000 1.029 315 N CB 0.214 38.475 38.487 -0.376 0.000 1.403 315 N HN 0.723 nan 8.380 nan 0.000 0.500 316 W N 2.403 123.398 121.300 -0.508 0.000 2.335 316 W HA -0.159 4.501 4.660 -0.000 0.000 0.311 316 W C 2.386 178.742 176.519 -0.271 0.000 1.213 316 W CA 0.660 57.791 57.345 -0.356 0.000 1.274 316 W CB -0.138 29.228 29.460 -0.157 0.000 1.148 316 W HN 0.453 nan 8.180 nan 0.000 0.498 317 K N 1.060 121.461 120.400 0.002 0.000 2.057 317 K HA -0.235 4.084 4.320 -0.000 0.000 0.207 317 K C 2.028 178.577 176.600 -0.085 0.000 1.049 317 K CA 1.642 57.911 56.287 -0.030 0.000 0.931 317 K CB -0.340 32.138 32.500 -0.038 0.000 0.714 317 K HN 0.115 nan 8.250 nan 0.000 0.440 318 K N 0.090 120.396 120.400 -0.157 0.000 2.103 318 K HA -0.071 4.248 4.320 -0.000 0.000 0.204 318 K C 1.596 178.091 176.600 -0.174 0.000 1.052 318 K CA 1.253 57.444 56.287 -0.160 0.000 0.945 318 K CB 0.108 32.499 32.500 -0.181 0.000 0.722 318 K HN 0.168 nan 8.250 nan 0.000 0.443 319 N N 0.114 118.643 118.700 -0.285 0.000 2.368 319 N HA 0.038 4.777 4.740 -0.000 0.000 0.176 319 N C 0.550 176.029 175.510 -0.051 0.000 1.021 319 N CA 0.649 53.568 53.050 -0.218 0.000 0.888 319 N CB 0.299 38.523 38.487 -0.437 0.000 0.995 319 N HN 0.105 nan 8.380 nan 0.000 0.437 320 L N 0.722 121.934 121.223 -0.019 0.000 2.256 320 L HA 0.372 4.711 4.340 -0.000 0.000 0.261 320 L C -0.243 176.660 176.870 0.056 0.000 1.022 320 L CA -1.170 53.715 54.840 0.075 0.000 0.828 320 L CB 1.516 43.684 42.059 0.183 0.000 1.374 320 L HN 0.006 nan 8.230 nan 0.000 0.436 321 D N -1.418 119.024 120.400 0.069 0.000 2.277 321 D HA 0.101 4.741 4.640 -0.000 0.000 0.250 321 D C -0.354 175.982 176.300 0.060 0.000 1.032 321 D CA -0.525 53.504 54.000 0.048 0.000 0.947 321 D CB 1.681 42.504 40.800 0.038 0.000 1.159 321 D HN 0.414 nan 8.370 nan 0.000 0.460 322 D N 0.671 121.093 120.400 0.037 0.000 2.190 322 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 322 D C 1.887 178.210 176.300 0.038 0.000 0.992 322 D CA 1.734 55.752 54.000 0.030 0.000 0.854 322 D CB -0.322 40.484 40.800 0.011 0.000 0.936 322 D HN 0.587 nan 8.370 nan 0.000 0.462 323 A N 0.043 122.888 122.820 0.040 0.000 1.897 323 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 323 A C 2.353 179.974 177.584 0.063 0.000 1.181 323 A CA 1.783 53.844 52.037 0.040 0.000 0.620 323 A CB -0.711 18.307 19.000 0.030 0.000 0.821 323 A HN 0.209 nan 8.150 nan 0.000 0.443 324 T N 0.499 115.108 114.554 0.091 0.000 2.737 324 T HA -0.066 4.283 4.350 -0.000 0.000 0.265 324 T C 1.817 176.657 174.700 0.234 0.000 1.038 324 T CA 1.461 63.649 62.100 0.147 0.000 1.144 324 T CB -0.423 68.542 68.868 0.162 0.000 0.866 324 T HN 0.399 nan 8.240 nan 0.000 0.434 325 I N 1.595 122.288 120.570 0.205 0.000 2.163 325 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 325 I C 2.964 179.137 176.117 0.094 0.000 1.085 325 I CA 1.293 62.699 61.300 0.177 0.000 1.347 325 I CB -0.538 37.526 38.000 0.105 0.000 1.044 325 I HN 0.200 nan 8.210 nan 0.000 0.408 326 A N 1.551 124.407 122.820 0.059 0.000 1.940 326 A HA -0.242 4.077 4.320 -0.000 0.000 0.219 326 A C 2.289 179.895 177.584 0.038 0.000 1.176 326 A CA 2.173 54.225 52.037 0.027 0.000 0.631 326 A CB -0.543 18.468 19.000 0.019 0.000 0.814 326 A HN 0.606 nan 8.150 nan 0.000 0.446 327 K N -2.354 118.080 120.400 0.057 0.000 2.379 327 K HA 0.127 4.446 4.320 -0.000 0.000 0.194 327 K C 1.643 178.239 176.600 -0.008 0.000 1.031 327 K CA 0.435 56.734 56.287 0.020 0.000 1.037 327 K CB -0.386 32.116 32.500 0.004 0.000 0.824 327 K HN 0.223 nan 8.250 nan 0.000 0.516 328 F N 3.151 123.048 119.950 -0.089 0.000 2.063 328 F HA -0.302 4.224 4.527 -0.000 0.000 0.298 328 F C 2.440 178.082 175.800 -0.263 0.000 1.105 328 F CA 2.125 60.053 58.000 -0.120 0.000 1.215 328 F CB -0.069 38.920 39.000 -0.018 0.000 0.972 328 F HN 0.104 nan 8.300 nan 0.000 0.483 329 Q N -0.203 119.526 119.800 -0.119 0.000 2.046 329 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 329 Q C 2.292 177.750 176.000 -0.902 0.000 0.975 329 Q CA 1.761 57.266 55.803 -0.496 0.000 0.836 329 Q CB -0.321 28.150 28.738 -0.446 0.000 0.896 329 Q HN 0.566 nan 8.270 nan 0.000 0.428 330 R N 0.695 120.869 120.500 -0.543 0.000 2.120 330 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 330 R C 1.751 177.910 176.300 -0.235 0.000 1.123 330 R CA 0.999 56.931 56.100 -0.279 0.000 0.975 330 R CB -0.368 29.980 30.300 0.081 0.000 0.866 330 R HN 0.176 nan 8.270 nan 0.000 0.446 331 E N 1.642 121.677 120.200 -0.274 0.000 2.049 331 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 331 E C 2.235 178.661 176.600 -0.289 0.000 1.007 331 E CA 1.336 57.575 56.400 -0.268 0.000 0.809 331 E CB -0.256 29.235 29.700 -0.349 0.000 0.749 331 E HN 0.403 nan 8.360 nan 0.000 0.450 332 L N 0.222 121.177 121.223 -0.447 0.000 2.083 332 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 332 L C 2.590 179.419 176.870 -0.068 0.000 1.083 332 L CA 1.208 55.846 54.840 -0.337 0.000 0.752 332 L CB -0.785 40.874 42.059 -0.668 0.000 0.899 332 L HN 0.187 nan 8.230 nan 0.000 0.433 333 G N -0.178 108.504 108.800 -0.196 0.000 2.446 333 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 333 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 333 G C 1.781 176.723 174.900 0.070 0.000 1.168 333 G CA 0.867 45.984 45.100 0.028 0.000 0.771 333 G HN 0.469 nan 8.290 nan 0.000 0.551 334 A N 0.632 123.465 122.820 0.021 0.000 1.940 334 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 334 A C 2.428 180.024 177.584 0.019 0.000 1.176 334 A CA 1.802 53.850 52.037 0.018 0.000 0.631 334 A CB -0.353 18.643 19.000 -0.007 0.000 0.814 334 A HN 0.414 nan 8.150 nan 0.000 0.446 335 M N -1.734 117.886 119.600 0.034 0.000 2.460 335 M HA 0.090 4.570 4.480 -0.000 0.000 0.263 335 M C 1.442 177.758 176.300 0.027 0.000 1.071 335 M CA 1.119 56.455 55.300 0.060 0.000 1.096 335 M CB 0.029 32.718 32.600 0.149 0.000 1.408 335 M HN 0.661 nan 8.290 nan 0.000 0.463 336 G N -0.779 108.032 108.800 0.019 0.000 2.175 336 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.182 336 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.182 336 G C -0.442 174.413 174.900 -0.074 0.000 1.003 336 G CA -0.766 44.333 45.100 -0.003 0.000 0.666 336 G HN 0.410 nan 8.290 nan 0.000 0.506 337 Y N 1.829 122.171 120.300 0.071 0.000 2.594 337 Y HA 0.383 4.933 4.550 -0.001 0.000 0.344 337 Y C 1.710 177.664 175.900 0.091 0.000 1.185 337 Y CA -0.247 57.895 58.100 0.071 0.000 1.565 337 Y CB 0.728 39.165 38.460 -0.038 0.000 1.415 337 Y HN -0.035 nan 8.280 nan 0.000 0.488 338 K N 1.554 122.093 120.400 0.231 0.000 2.361 338 K HA 0.032 4.352 4.320 -0.000 0.000 0.196 338 K C -0.367 176.429 176.600 0.325 0.000 1.039 338 K CA 0.359 56.779 56.287 0.222 0.000 1.001 338 K CB 0.268 32.821 32.500 0.087 0.000 0.795 338 K HN 0.389 nan 8.250 nan 0.000 0.495 339 F N 1.847 121.905 119.950 0.179 0.000 2.460 339 F HA 0.267 4.793 4.527 -0.000 0.000 0.341 339 F C -0.857 175.073 175.800 0.217 0.000 1.130 339 F CA -0.703 57.414 58.000 0.195 0.000 0.962 339 F CB 1.201 40.299 39.000 0.164 0.000 1.171 339 F HN -0.193 nan 8.300 nan 0.000 0.436 340 Q N 6.160 125.756 119.800 -0.340 0.000 2.375 340 Q HA 0.664 5.004 4.340 -0.000 0.000 0.271 340 Q C -1.606 174.136 176.000 -0.430 0.000 1.074 340 Q CA -0.904 54.700 55.803 -0.333 0.000 0.808 340 Q CB 3.048 31.677 28.738 -0.182 0.000 1.327 340 Q HN 0.583 nan 8.270 nan 0.000 0.441 341 F N -1.123 118.512 119.950 -0.525 0.000 2.654 341 F HA 0.649 5.176 4.527 -0.000 0.000 0.308 341 F C -1.297 174.293 175.800 -0.350 0.000 1.108 341 F CA -1.312 56.383 58.000 -0.507 0.000 0.957 341 F CB 0.914 39.467 39.000 -0.746 0.000 1.309 341 F HN 0.304 nan 8.300 nan 0.000 0.446 342 I N 2.655 123.187 120.570 -0.064 0.000 2.328 342 I HA 0.200 4.369 4.170 -0.000 0.000 0.287 342 I C 1.111 177.300 176.117 0.120 0.000 1.012 342 I CA -0.454 60.824 61.300 -0.038 0.000 1.195 342 I CB 1.874 39.850 38.000 -0.039 0.000 1.350 342 I HN 0.971 nan 8.210 nan 0.000 0.464 343 T N 4.121 118.759 114.554 0.140 0.000 2.635 343 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 343 T C 1.160 176.046 174.700 0.310 0.000 1.040 343 T CA 1.252 63.560 62.100 0.346 0.000 1.156 343 T CB -0.192 68.863 68.868 0.312 0.000 0.863 343 T HN 0.530 nan 8.240 nan 0.000 0.430 344 L N 0.804 122.125 121.223 0.163 0.000 2.791 344 L HA 0.525 4.864 4.340 -0.000 0.000 0.239 344 L C 2.638 179.693 176.870 0.309 0.000 1.203 344 L CA 0.020 54.944 54.840 0.141 0.000 1.002 344 L CB -0.521 41.428 42.059 -0.184 0.000 1.295 344 L HN 0.330 nan 8.230 nan 0.000 0.504 345 A N 0.960 123.933 122.820 0.256 0.000 1.902 345 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 345 A C 2.348 180.068 177.584 0.227 0.000 1.181 345 A CA 1.908 54.077 52.037 0.220 0.000 0.623 345 A CB -0.763 18.318 19.000 0.136 0.000 0.818 345 A HN 0.453 nan 8.150 nan 0.000 0.443 346 G N -1.397 107.540 108.800 0.227 0.000 2.418 346 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 346 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 346 G C 1.469 176.492 174.900 0.205 0.000 1.158 346 G CA 1.105 46.323 45.100 0.197 0.000 0.771 346 G HN 0.511 nan 8.290 nan 0.000 0.545 347 F N 0.999 121.011 119.950 0.102 0.000 2.102 347 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 347 F C 2.720 178.514 175.800 -0.011 0.000 1.105 347 F CA 1.927 59.959 58.000 0.053 0.000 1.239 347 F CB -0.140 38.894 39.000 0.056 0.000 0.991 347 F HN 0.177 nan 8.300 nan 0.000 0.474 348 H N -0.755 118.427 119.070 0.187 0.000 2.395 348 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 348 H C 2.126 177.473 175.328 0.031 0.000 1.070 348 H CA 1.629 57.719 56.048 0.069 0.000 1.356 348 H CB -0.462 29.367 29.762 0.112 0.000 1.401 348 H HN 0.323 nan 8.280 nan 0.000 0.524 349 Q N 1.298 121.198 119.800 0.168 0.000 2.050 349 Q HA -0.094 4.245 4.340 -0.000 0.000 0.202 349 Q C 2.526 178.578 176.000 0.087 0.000 0.980 349 Q CA 1.185 57.069 55.803 0.134 0.000 0.840 349 Q CB -0.588 28.214 28.738 0.107 0.000 0.898 349 Q HN 0.454 nan 8.270 nan 0.000 0.424 350 L N 0.103 121.340 121.223 0.022 0.000 2.012 350 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 350 L C 1.855 178.687 176.870 -0.064 0.000 1.073 350 L CA 1.773 56.601 54.840 -0.020 0.000 0.748 350 L CB -0.407 41.633 42.059 -0.031 0.000 0.891 350 L HN 0.323 nan 8.230 nan 0.000 0.431 351 N N -1.169 117.428 118.700 -0.171 0.000 2.171 351 N HA -0.233 4.507 4.740 -0.000 0.000 0.184 351 N C 1.820 177.328 175.510 -0.003 0.000 1.021 351 N CA 1.627 54.570 53.050 -0.178 0.000 0.854 351 N CB -0.349 37.856 38.487 -0.470 0.000 0.994 351 N HN 0.435 nan 8.380 nan 0.000 0.426 352 Y N 1.907 122.182 120.300 -0.041 0.000 2.114 352 Y HA -0.095 4.454 4.550 -0.000 0.000 0.284 352 Y C 2.458 178.405 175.900 0.079 0.000 1.143 352 Y CA 1.907 60.029 58.100 0.036 0.000 1.135 352 Y CB -0.851 37.629 38.460 0.033 0.000 0.980 352 Y HN -0.027 nan 8.280 nan 0.000 0.499 353 G N 0.390 109.165 108.800 -0.042 0.000 2.476 353 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 353 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 353 G C 1.588 176.408 174.900 -0.133 0.000 1.164 353 G CA 1.464 46.496 45.100 -0.114 0.000 0.768 353 G HN 0.461 nan 8.290 nan 0.000 0.560 354 M N -0.432 119.128 119.600 -0.066 0.000 2.236 354 M HA 0.257 4.737 4.480 -0.000 0.000 0.266 354 M C 2.064 178.335 176.300 -0.048 0.000 1.070 354 M CA 0.633 55.900 55.300 -0.055 0.000 1.137 354 M CB -0.705 31.876 32.600 -0.031 0.000 1.378 354 M HN 0.206 nan 8.290 nan 0.000 0.426 355 F N 0.914 120.772 119.950 -0.153 0.000 2.095 355 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 355 F C 2.075 177.773 175.800 -0.169 0.000 1.104 355 F CA 1.927 59.846 58.000 -0.135 0.000 1.232 355 F CB -0.214 38.717 39.000 -0.114 0.000 0.987 355 F HN 0.167 nan 8.300 nan 0.000 0.475 356 E N 0.222 120.309 120.200 -0.189 0.000 2.047 356 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 356 E C 2.221 178.693 176.600 -0.213 0.000 0.987 356 E CA 1.125 57.370 56.400 -0.258 0.000 0.799 356 E CB -0.924 28.546 29.700 -0.382 0.000 0.752 356 E HN 0.417 nan 8.360 nan 0.000 0.449 357 L N 1.175 122.293 121.223 -0.175 0.000 1.989 357 L HA -0.158 4.181 4.340 -0.000 0.000 0.211 357 L C 2.221 179.035 176.870 -0.092 0.000 1.071 357 L CA 2.378 57.151 54.840 -0.112 0.000 0.749 357 L CB -0.899 41.101 42.059 -0.099 0.000 0.890 357 L HN 0.051 nan 8.230 nan 0.000 0.431 358 A N -0.579 122.154 122.820 -0.144 0.000 1.902 358 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 358 A C 2.531 180.033 177.584 -0.138 0.000 1.181 358 A CA 1.782 53.755 52.037 -0.107 0.000 0.623 358 A CB -0.677 18.240 19.000 -0.139 0.000 0.818 358 A HN 0.523 nan 8.150 nan 0.000 0.443 359 R N -0.662 119.637 120.500 -0.336 0.000 2.080 359 R HA -0.146 4.193 4.340 -0.000 0.000 0.236 359 R C 2.297 178.510 176.300 -0.145 0.000 1.137 359 R CA 1.803 57.704 56.100 -0.333 0.000 0.943 359 R CB -0.777 29.221 30.300 -0.504 0.000 0.846 359 R HN 0.468 nan 8.270 nan 0.000 0.431 360 G N -0.714 108.027 108.800 -0.098 0.000 2.442 360 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 360 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 360 G C 1.329 176.250 174.900 0.035 0.000 1.141 360 G CA 0.885 45.969 45.100 -0.027 0.000 0.763 360 G HN 0.535 nan 8.290 nan 0.000 0.554 361 Y N 0.985 121.237 120.300 -0.080 0.000 2.314 361 Y HA 0.048 4.598 4.550 -0.000 0.000 0.293 361 Y C 2.782 178.646 175.900 -0.059 0.000 1.129 361 Y CA 1.800 59.869 58.100 -0.052 0.000 1.201 361 Y CB 0.049 38.481 38.460 -0.047 0.000 0.999 361 Y HN 0.154 nan 8.280 nan 0.000 0.541 362 K N 0.271 120.642 120.400 -0.049 0.000 2.025 362 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 362 K C 1.698 178.222 176.600 -0.127 0.000 1.049 362 K CA 2.088 58.300 56.287 -0.125 0.000 0.933 362 K CB -0.352 32.099 32.500 -0.082 0.000 0.714 362 K HN 0.432 nan 8.250 nan 0.000 0.438 363 D N 0.054 120.401 120.400 -0.088 0.000 2.097 363 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 363 D C 1.252 177.507 176.300 -0.074 0.000 0.984 363 D CA 1.233 55.191 54.000 -0.070 0.000 0.826 363 D CB 0.218 40.989 40.800 -0.049 0.000 0.973 363 D HN 0.322 nan 8.370 nan 0.000 0.460 364 R N -1.105 119.352 120.500 -0.072 0.000 2.615 364 R HA 0.282 4.622 4.340 -0.000 0.000 0.448 364 R C 0.167 176.426 176.300 -0.068 0.000 1.009 364 R CA -0.388 55.676 56.100 -0.059 0.000 1.111 364 R CB 0.104 30.389 30.300 -0.024 0.000 1.461 364 R HN -0.093 nan 8.270 nan 0.000 0.587 365 Q N 0.144 119.839 119.800 -0.173 0.000 2.049 365 Q HA -0.290 4.050 4.340 -0.000 0.000 0.409 365 Q C 1.105 177.140 176.000 0.059 0.000 0.726 365 Q CA 2.379 58.013 55.803 -0.282 0.000 0.896 365 Q CB -1.182 27.398 28.738 -0.263 0.000 3.134 365 Q HN 0.204 nan 8.270 nan 0.000 0.836 366 M N -0.274 119.374 119.600 0.081 0.000 2.279 366 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 366 M C 2.062 178.459 176.300 0.161 0.000 1.062 366 M CA 2.093 57.498 55.300 0.176 0.000 1.099 366 M CB -1.672 30.998 32.600 0.117 0.000 1.394 366 M HN 0.609 nan 8.290 nan 0.000 0.426 367 A N 0.210 123.085 122.820 0.092 0.000 1.917 367 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 367 A C 2.440 180.065 177.584 0.069 0.000 1.182 367 A CA 2.257 54.333 52.037 0.065 0.000 0.633 367 A CB -0.895 18.124 19.000 0.032 0.000 0.819 367 A HN 0.485 nan 8.150 nan 0.000 0.448 368 A N -1.913 120.967 122.820 0.100 0.000 1.930 368 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 368 A C 2.131 179.764 177.584 0.081 0.000 1.175 368 A CA 1.592 53.681 52.037 0.087 0.000 0.627 368 A CB -0.685 18.390 19.000 0.124 0.000 0.815 368 A HN 0.719 nan 8.150 nan 0.000 0.443 369 Y N 0.384 120.709 120.300 0.041 0.000 2.220 369 Y HA -0.111 4.438 4.550 -0.000 0.000 0.291 369 Y C 2.875 178.754 175.900 -0.035 0.000 1.129 369 Y CA 1.477 59.565 58.100 -0.020 0.000 1.161 369 Y CB -0.533 37.914 38.460 -0.022 0.000 0.997 369 Y HN 0.304 nan 8.280 nan 0.000 0.522 370 S N 0.016 115.706 115.700 -0.018 0.000 2.374 370 S HA -0.289 4.181 4.470 -0.000 0.000 0.227 370 S C 1.876 176.387 174.600 -0.148 0.000 1.037 370 S CA 2.014 60.173 58.200 -0.068 0.000 1.024 370 S CB -0.386 62.838 63.200 0.040 0.000 0.861 370 S HN 0.692 nan 8.310 nan 0.000 0.456 371 E N 0.176 120.309 120.200 -0.112 0.000 2.058 371 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 371 E C 2.089 178.581 176.600 -0.181 0.000 0.997 371 E CA 1.461 57.797 56.400 -0.107 0.000 0.801 371 E CB -0.310 29.351 29.700 -0.064 0.000 0.746 371 E HN 0.461 nan 8.360 nan 0.000 0.450 372 L N 1.287 122.349 121.223 -0.268 0.000 2.017 372 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 372 L C 2.426 179.042 176.870 -0.423 0.000 1.073 372 L CA 1.992 56.636 54.840 -0.327 0.000 0.745 372 L CB -0.612 41.230 42.059 -0.362 0.000 0.894 372 L HN 0.103 nan 8.230 nan 0.000 0.432 373 Q N -1.223 118.211 119.800 -0.611 0.000 2.061 373 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 373 Q C 2.206 177.837 176.000 -0.616 0.000 0.984 373 Q CA 2.068 57.472 55.803 -0.665 0.000 0.846 373 Q CB -0.176 28.186 28.738 -0.627 0.000 0.902 373 Q HN 0.591 nan 8.270 nan 0.000 0.421 374 Q N -0.084 119.538 119.800 -0.297 0.000 2.061 374 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 374 Q C 2.068 178.031 176.000 -0.063 0.000 0.984 374 Q CA 1.642 57.411 55.803 -0.057 0.000 0.846 374 Q CB -0.605 28.145 28.738 0.020 0.000 0.902 374 Q HN 0.538 nan 8.270 nan 0.000 0.421 375 A N 1.131 123.874 122.820 -0.129 0.000 1.940 375 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 375 A C 2.018 179.519 177.584 -0.139 0.000 1.176 375 A CA 1.650 53.619 52.037 -0.113 0.000 0.631 375 A CB -0.480 18.439 19.000 -0.134 0.000 0.814 375 A HN 0.432 nan 8.150 nan 0.000 0.446 376 E N -1.060 119.007 120.200 -0.221 0.000 2.058 376 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 376 E C 1.734 178.381 176.600 0.079 0.000 0.997 376 E CA 1.382 57.695 56.400 -0.145 0.000 0.801 376 E CB -0.325 29.302 29.700 -0.121 0.000 0.746 376 E HN 0.654 nan 8.360 nan 0.000 0.450 377 F N 0.883 120.877 119.950 0.073 0.000 2.095 377 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 377 F C 2.490 178.325 175.800 0.058 0.000 1.104 377 F CA 0.971 59.014 58.000 0.072 0.000 1.232 377 F CB -1.225 37.798 39.000 0.039 0.000 0.987 377 F HN -0.002 nan 8.300 nan 0.000 0.475 378 A N -0.026 122.919 122.820 0.208 0.000 1.948 378 A HA -0.109 4.210 4.320 -0.000 0.000 0.220 378 A C 2.371 180.010 177.584 0.091 0.000 1.177 378 A CA 1.986 54.090 52.037 0.112 0.000 0.636 378 A CB -1.251 17.782 19.000 0.055 0.000 0.815 378 A HN 0.310 nan 8.150 nan 0.000 0.449 379 A N -0.669 122.200 122.820 0.081 0.000 2.167 379 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 379 A C 1.728 179.420 177.584 0.179 0.000 1.151 379 A CA 1.038 53.114 52.037 0.065 0.000 0.735 379 A CB -0.371 18.567 19.000 -0.102 0.000 0.802 379 A HN 0.644 nan 8.150 nan 0.000 0.467 380 E N 0.131 120.470 120.200 0.233 0.000 2.153 380 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 380 E C 2.240 178.921 176.600 0.134 0.000 0.988 380 E CA 0.861 57.389 56.400 0.214 0.000 0.811 380 E CB -0.250 29.574 29.700 0.208 0.000 0.746 380 E HN 0.654 nan 8.360 nan 0.000 0.466 381 A N 1.834 124.717 122.820 0.105 0.000 1.908 381 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 381 A C 1.518 179.140 177.584 0.064 0.000 1.181 381 A CA 1.649 53.728 52.037 0.070 0.000 0.627 381 A CB -0.228 18.805 19.000 0.055 0.000 0.818 381 A HN 0.085 nan 8.150 nan 0.000 0.445 382 D N -1.316 119.126 120.400 0.071 0.000 2.336 382 D HA 0.287 4.927 4.640 -0.000 0.000 0.229 382 D C 1.195 177.541 176.300 0.077 0.000 1.061 382 D CA 1.068 55.103 54.000 0.059 0.000 0.875 382 D CB 0.037 40.863 40.800 0.044 0.000 0.904 382 D HN 0.657 nan 8.370 nan 0.000 0.525 383 G N 0.577 109.439 108.800 0.103 0.000 2.148 383 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.203 383 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.203 383 G C -0.105 174.895 174.900 0.167 0.000 0.993 383 G CA -0.452 44.712 45.100 0.107 0.000 0.661 383 G HN 0.349 nan 8.290 nan 0.000 0.518 384 Y N 2.069 122.401 120.300 0.053 0.000 2.359 384 Y HA 0.473 5.023 4.550 -0.000 0.000 0.330 384 Y C 1.600 177.545 175.900 0.075 0.000 1.143 384 Y CA 1.006 59.142 58.100 0.061 0.000 1.318 384 Y CB 1.467 39.955 38.460 0.047 0.000 1.234 384 Y HN 0.314 nan 8.280 nan 0.000 0.522 385 T N 0.483 114.786 114.554 -0.418 0.000 2.986 385 T HA 0.243 4.593 4.350 -0.000 0.000 0.264 385 T C 1.491 175.924 174.700 -0.444 0.000 0.964 385 T CA 0.307 62.225 62.100 -0.303 0.000 0.895 385 T CB -0.157 68.650 68.868 -0.102 0.000 1.163 385 T HN 0.572 nan 8.240 nan 0.000 0.517 386 A N 1.910 124.208 122.820 -0.871 0.000 2.216 386 A HA 0.081 4.401 4.320 -0.000 0.000 0.214 386 A C 2.250 179.691 177.584 -0.237 0.000 1.160 386 A CA 1.522 53.268 52.037 -0.485 0.000 0.725 386 A CB -1.281 17.510 19.000 -0.349 0.000 0.784 386 A HN 0.563 nan 8.150 nan 0.000 0.472 387 T N -0.164 114.239 114.554 -0.251 0.000 2.821 387 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 387 T C 0.908 175.700 174.700 0.154 0.000 1.046 387 T CA 1.317 63.442 62.100 0.041 0.000 1.139 387 T CB -0.148 68.811 68.868 0.151 0.000 0.871 387 T HN 0.347 nan 8.240 nan 0.000 0.454 388 K N 2.826 123.272 120.400 0.076 0.000 2.155 388 K HA 0.092 4.412 4.320 -0.000 0.000 0.240 388 K C 1.352 177.963 176.600 0.018 0.000 1.193 388 K CA -0.283 56.044 56.287 0.068 0.000 1.104 388 K CB -0.230 32.280 32.500 0.016 0.000 1.558 388 K HN 0.537 nan 8.250 nan 0.000 0.313 389 H N 0.135 119.202 119.070 -0.004 0.000 2.389 389 H HA -0.107 4.449 4.556 -0.001 0.000 0.299 389 H C 0.942 176.268 175.328 -0.002 0.000 1.081 389 H CA 1.101 57.144 56.048 -0.009 0.000 1.345 389 H CB 0.234 30.002 29.762 0.010 0.000 1.393 389 H HN 0.361 nan 8.280 nan 0.000 0.520 390 Q N 0.957 120.432 119.800 -0.541 0.000 2.061 390 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 390 Q C 2.720 178.651 176.000 -0.114 0.000 0.984 390 Q CA 1.792 57.418 55.803 -0.295 0.000 0.846 390 Q CB -0.232 28.320 28.738 -0.310 0.000 0.902 390 Q HN 0.436 nan 8.270 nan 0.000 0.421 391 R N 0.173 120.612 120.500 -0.101 0.000 2.081 391 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 391 R C 1.748 178.021 176.300 -0.044 0.000 1.131 391 R CA 1.283 57.355 56.100 -0.046 0.000 0.960 391 R CB -0.021 30.256 30.300 -0.038 0.000 0.856 391 R HN 0.236 nan 8.270 nan 0.000 0.436 392 E N -0.015 120.153 120.200 -0.054 0.000 2.160 392 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 392 E C 1.734 178.295 176.600 -0.065 0.000 0.991 392 E CA 1.072 57.432 56.400 -0.066 0.000 0.810 392 E CB 0.037 29.706 29.700 -0.051 0.000 0.742 392 E HN 0.187 nan 8.360 nan 0.000 0.466 393 V N -0.943 118.955 119.914 -0.027 0.000 3.644 393 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 393 V C 1.191 177.316 176.094 0.052 0.000 1.277 393 V CA 0.989 63.288 62.300 -0.001 0.000 1.096 393 V CB 0.688 32.519 31.823 0.013 0.000 0.828 393 V HN 0.444 nan 8.190 nan 0.000 0.446 394 G N -0.100 108.745 108.800 0.074 0.000 2.154 394 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.186 394 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.186 394 G C 0.905 176.022 174.900 0.362 0.000 1.000 394 G CA 0.948 46.166 45.100 0.198 0.000 0.664 394 G HN 0.500 nan 8.290 nan 0.000 0.513 395 T N -0.841 113.832 114.554 0.198 0.000 2.904 395 T HA 0.153 4.502 4.350 -0.000 0.000 0.267 395 T C 2.510 177.295 174.700 0.141 0.000 1.059 395 T CA 2.236 64.441 62.100 0.174 0.000 1.137 395 T CB -0.445 68.455 68.868 0.053 0.000 0.879 395 T HN 1.105 nan 8.240 nan 0.000 0.467 396 G N -0.508 108.349 108.800 0.094 0.000 2.418 396 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 396 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 396 G C 1.341 176.277 174.900 0.061 0.000 1.158 396 G CA 0.879 46.014 45.100 0.059 0.000 0.771 396 G HN 0.610 nan 8.290 nan 0.000 0.545 397 Y N 0.784 121.063 120.300 -0.035 0.000 2.097 397 Y HA -0.092 4.458 4.550 -0.001 0.000 0.282 397 Y C 2.366 178.162 175.900 -0.172 0.000 1.152 397 Y CA 1.677 59.692 58.100 -0.142 0.000 1.136 397 Y CB -0.421 37.892 38.460 -0.245 0.000 0.975 397 Y HN 0.170 nan 8.280 nan 0.000 0.498 398 F N 0.501 120.422 119.950 -0.048 0.000 2.234 398 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 398 F C 2.123 177.843 175.800 -0.133 0.000 1.087 398 F CA 1.415 59.340 58.000 -0.124 0.000 1.340 398 F CB -0.415 38.595 39.000 0.017 0.000 1.031 398 F HN 0.076 nan 8.300 nan 0.000 0.500 399 D N 0.346 120.783 120.400 0.062 0.000 2.104 399 D HA -0.205 4.434 4.640 -0.000 0.000 0.194 399 D C 2.346 178.608 176.300 -0.063 0.000 0.994 399 D CA 1.553 55.555 54.000 0.004 0.000 0.830 399 D CB -0.579 40.225 40.800 0.006 0.000 0.959 399 D HN 0.233 nan 8.370 nan 0.000 0.452 400 A N 0.328 123.068 122.820 -0.134 0.000 1.933 400 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 400 A C 2.517 179.968 177.584 -0.222 0.000 1.175 400 A CA 1.212 53.144 52.037 -0.175 0.000 0.628 400 A CB -0.687 18.190 19.000 -0.205 0.000 0.814 400 A HN 0.153 nan 8.150 nan 0.000 0.444 401 V N -0.211 119.499 119.914 -0.340 0.000 2.332 401 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 401 V C 2.770 178.800 176.094 -0.106 0.000 1.055 401 V CA 2.361 64.497 62.300 -0.275 0.000 1.038 401 V CB -0.864 30.755 31.823 -0.339 0.000 0.651 401 V HN 0.549 nan 8.190 nan 0.000 0.450 402 S N -0.169 115.499 115.700 -0.053 0.000 2.382 402 S HA -0.103 4.366 4.470 -0.000 0.000 0.228 402 S C 1.917 176.500 174.600 -0.028 0.000 1.027 402 S CA 1.195 59.385 58.200 -0.017 0.000 0.991 402 S CB -0.346 62.858 63.200 0.005 0.000 0.823 402 S HN 0.427 nan 8.310 nan 0.000 0.469 403 L N 2.035 123.233 121.223 -0.041 0.000 2.017 403 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 403 L C 2.440 179.288 176.870 -0.037 0.000 1.073 403 L CA 2.241 57.060 54.840 -0.036 0.000 0.745 403 L CB -1.691 40.344 42.059 -0.040 0.000 0.894 403 L HN 0.308 nan 8.230 nan 0.000 0.432 404 A N 0.154 122.943 122.820 -0.053 0.000 1.940 404 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 404 A C 2.179 179.743 177.584 -0.032 0.000 1.176 404 A CA 1.918 53.926 52.037 -0.047 0.000 0.631 404 A CB -0.670 18.291 19.000 -0.066 0.000 0.814 404 A HN 0.557 nan 8.150 nan 0.000 0.446 405 I N 0.099 120.652 120.570 -0.029 0.000 2.676 405 I HA -0.134 4.036 4.170 -0.000 0.000 0.259 405 I C 2.079 178.188 176.117 -0.012 0.000 1.194 405 I CA 1.552 62.842 61.300 -0.016 0.000 1.473 405 I CB -0.210 37.784 38.000 -0.009 0.000 1.096 405 I HN 0.479 nan 8.210 nan 0.000 0.443 406 T N -1.800 112.746 114.554 -0.014 0.000 3.105 406 T HA 0.493 4.842 4.350 -0.000 0.000 0.253 406 T C 1.000 175.694 174.700 -0.011 0.000 1.047 406 T CA 0.097 62.191 62.100 -0.010 0.000 0.944 406 T CB -0.142 68.721 68.868 -0.010 0.000 1.016 406 T HN 0.475 nan 8.240 nan 0.000 0.544 407 G N 0.000 108.792 108.800 -0.013 0.000 5.446 407 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 407 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 407 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 407 G HN 0.000 nan 8.290 nan 0.000 0.925