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 3ime_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPX XXXXXXXXXX XXXTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 I N 1.366 121.929 120.570 -0.012 0.000 2.845 3 I HA 0.069 4.231 4.170 -0.014 0.000 0.296 3 I C -1.539 174.584 176.117 0.010 0.000 1.216 3 I CA -0.729 60.560 61.300 -0.019 0.000 1.438 3 I CB 0.120 38.099 38.000 -0.034 0.000 1.342 3 I HN 0.304 nan 8.210 nan 0.000 0.577 4 P HA 0.089 nan 4.420 nan 0.000 0.268 4 P C -0.609 176.760 177.300 0.116 0.000 1.208 4 P CA -0.361 62.795 63.100 0.092 0.000 0.777 4 P CB 0.462 32.255 31.700 0.155 0.000 0.875 5 A N 2.382 125.265 122.820 0.105 0.000 2.524 5 A HA 0.280 4.592 4.320 -0.014 0.000 0.250 5 A C -0.586 176.989 177.584 -0.015 0.000 1.078 5 A CA 0.265 52.299 52.037 -0.006 0.000 0.761 5 A CB -0.975 17.992 19.000 -0.054 0.000 1.012 5 A HN 0.507 nan 8.150 nan 0.000 0.500 6 F N 4.858 124.654 119.950 -0.257 0.000 2.499 6 F HA 0.417 4.937 4.527 -0.012 0.000 0.333 6 F C -0.449 175.157 175.800 -0.323 0.000 1.138 6 F CA -0.650 57.227 58.000 -0.204 0.000 0.945 6 F CB 1.254 40.242 39.000 -0.021 0.000 1.181 6 F HN 0.643 nan 8.300 nan 0.000 0.435 7 H N 6.580 125.277 119.070 -0.622 0.000 2.597 7 H HA 0.319 4.867 4.556 -0.013 0.000 0.303 7 H C -2.520 172.304 175.328 -0.839 0.000 1.057 7 H CA -2.104 53.617 56.048 -0.546 0.000 1.261 7 H CB 0.840 30.431 29.762 -0.285 0.000 1.397 7 H HN 0.371 nan 8.280 nan 0.000 0.461 8 P HA -0.031 nan 4.420 nan 0.000 0.270 8 P C 1.196 178.412 177.300 -0.140 0.000 1.227 8 P CA 0.617 63.548 63.100 -0.281 0.000 0.788 8 P CB 0.496 32.198 31.700 0.003 0.000 0.926 9 G N -0.538 108.237 108.800 -0.041 0.000 2.219 9 G HA2 -0.294 3.658 3.960 -0.014 0.000 0.271 9 G HA3 -0.294 3.658 3.960 -0.014 0.000 0.271 9 G C 0.067 174.942 174.900 -0.042 0.000 0.991 9 G CA 0.498 45.585 45.100 -0.022 0.000 0.685 9 G HN 0.604 nan 8.290 nan 0.000 0.531 10 E N -1.497 118.652 120.200 -0.084 0.000 2.359 10 E HA 0.597 4.939 4.350 -0.014 0.000 0.266 10 E C -0.735 175.841 176.600 -0.040 0.000 0.920 10 E CA -1.257 55.103 56.400 -0.067 0.000 0.788 10 E CB 1.655 31.305 29.700 -0.084 0.000 1.279 10 E HN 0.086 nan 8.360 nan 0.000 0.438 11 L N 2.887 124.100 121.223 -0.017 0.000 2.325 11 L HA 0.206 4.538 4.340 -0.014 0.000 0.284 11 L C -0.887 175.980 176.870 -0.005 0.000 1.089 11 L CA 0.099 54.946 54.840 0.012 0.000 0.836 11 L CB -0.080 41.984 42.059 0.009 0.000 1.184 11 L HN 0.343 nan 8.230 nan 0.000 0.444 12 N N 4.786 123.503 118.700 0.029 0.000 2.419 12 N HA 0.334 5.066 4.740 -0.014 0.000 0.277 12 N C -1.113 174.301 175.510 -0.161 0.000 1.006 12 N CA -0.486 52.520 53.050 -0.073 0.000 0.923 12 N CB 2.163 40.698 38.487 0.080 0.000 1.140 12 N HN 0.300 nan 8.380 nan 0.000 0.488 13 V N 3.227 122.942 119.914 -0.331 0.000 2.435 13 V HA 0.440 4.552 4.120 -0.014 0.000 0.290 13 V C -0.962 174.869 176.094 -0.438 0.000 1.030 13 V CA -0.545 61.626 62.300 -0.215 0.000 0.881 13 V CB 0.404 32.179 31.823 -0.080 0.000 0.983 13 V HN 0.507 nan 8.190 nan 0.000 0.445 14 Y N 1.467 121.862 120.300 0.159 0.000 2.442 14 Y HA 0.457 5.000 4.550 -0.012 0.000 0.344 14 Y C 0.891 176.947 175.900 0.260 0.000 0.976 14 Y CA -0.754 57.452 58.100 0.178 0.000 1.040 14 Y CB 2.467 41.017 38.460 0.149 0.000 1.228 14 Y HN 0.503 nan 8.280 nan 0.000 0.451 15 S N 0.460 116.354 115.700 0.324 0.000 2.520 15 S HA 0.309 4.771 4.470 -0.014 0.000 0.219 15 S C 0.619 175.381 174.600 0.271 0.000 1.028 15 S CA 0.007 58.335 58.200 0.214 0.000 0.921 15 S CB 0.489 63.750 63.200 0.101 0.000 0.844 15 S HN 0.662 nan 8.310 nan 0.000 0.495 16 A N 2.930 125.925 122.820 0.292 0.000 2.309 16 A HA 0.543 4.855 4.320 -0.014 0.000 0.290 16 A C -1.665 176.069 177.584 0.250 0.000 1.206 16 A CA -1.483 50.685 52.037 0.218 0.000 0.850 16 A CB 0.264 19.345 19.000 0.134 0.000 1.118 16 A HN 0.037 nan 8.150 nan 0.000 0.523 17 P HA -0.194 nan 4.420 nan 0.000 0.216 17 P C 1.748 178.971 177.300 -0.128 0.000 1.157 17 P CA 2.168 65.307 63.100 0.064 0.000 0.880 17 P CB 0.209 31.966 31.700 0.094 0.000 0.791 18 G N -1.031 107.733 108.800 -0.060 0.000 2.448 18 G HA2 -0.231 3.721 3.960 -0.014 0.000 0.219 18 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.219 18 G C 1.182 176.006 174.900 -0.126 0.000 1.127 18 G CA 0.808 45.855 45.100 -0.090 0.000 0.766 18 G HN 0.197 nan 8.290 nan 0.000 0.552 19 D N -0.283 120.052 120.400 -0.108 0.000 2.091 19 D HA -0.059 4.573 4.640 -0.014 0.000 0.199 19 D C 2.577 178.625 176.300 -0.420 0.000 0.980 19 D CA 0.522 54.427 54.000 -0.159 0.000 0.831 19 D CB -0.511 40.307 40.800 0.029 0.000 0.987 19 D HN 0.069 nan 8.370 nan 0.000 0.460 20 V N 0.578 120.205 119.914 -0.478 0.000 2.490 20 V HA -0.195 3.917 4.120 -0.014 0.000 0.250 20 V C 2.087 177.877 176.094 -0.508 0.000 1.061 20 V CA 1.989 63.893 62.300 -0.659 0.000 1.064 20 V CB -0.443 30.924 31.823 -0.761 0.000 0.670 20 V HN 0.204 nan 8.190 nan 0.000 0.461 21 A N -0.480 122.099 122.820 -0.401 0.000 1.902 21 A HA -0.209 4.103 4.320 -0.014 0.000 0.217 21 A C 1.949 179.383 177.584 -0.250 0.000 1.181 21 A CA 1.948 53.809 52.037 -0.292 0.000 0.623 21 A CB -0.605 18.263 19.000 -0.219 0.000 0.818 21 A HN 0.606 nan 8.150 nan 0.000 0.443 22 D N -0.224 120.030 120.400 -0.244 0.000 2.097 22 D HA -0.082 4.550 4.640 -0.014 0.000 0.197 22 D C 2.162 178.319 176.300 -0.238 0.000 0.984 22 D CA 1.456 55.337 54.000 -0.199 0.000 0.826 22 D CB -0.596 40.110 40.800 -0.157 0.000 0.973 22 D HN 0.204 nan 8.370 nan 0.000 0.460 23 V N 0.968 120.679 119.914 -0.338 0.000 2.255 23 V HA -0.258 3.854 4.120 -0.014 0.000 0.247 23 V C 2.631 178.505 176.094 -0.367 0.000 1.051 23 V CA 2.082 64.149 62.300 -0.387 0.000 1.018 23 V CB -0.862 30.622 31.823 -0.565 0.000 0.641 23 V HN 0.217 nan 8.190 nan 0.000 0.445 24 S N -0.205 115.285 115.700 -0.350 0.000 2.365 24 S HA -0.316 4.146 4.470 -0.014 0.000 0.225 24 S C 2.248 176.718 174.600 -0.217 0.000 1.039 24 S CA 2.262 60.294 58.200 -0.280 0.000 1.033 24 S CB -0.428 62.623 63.200 -0.248 0.000 0.887 24 S HN 0.542 nan 8.310 nan 0.000 0.447 25 R N 0.495 120.881 120.500 -0.191 0.000 2.083 25 R HA -0.077 4.255 4.340 -0.014 0.000 0.237 25 R C 2.454 178.675 176.300 -0.133 0.000 1.137 25 R CA 1.524 57.539 56.100 -0.142 0.000 0.951 25 R CB -0.824 29.400 30.300 -0.126 0.000 0.851 25 R HN 0.507 nan 8.270 nan 0.000 0.434 26 A N 0.943 123.673 122.820 -0.150 0.000 1.933 26 A HA -0.123 4.189 4.320 -0.014 0.000 0.218 26 A C 2.205 179.704 177.584 -0.142 0.000 1.175 26 A CA 1.156 53.115 52.037 -0.131 0.000 0.628 26 A CB -0.443 18.479 19.000 -0.129 0.000 0.814 26 A HN 0.357 nan 8.150 nan 0.000 0.444 27 L N -1.502 119.598 121.223 -0.205 0.000 2.056 27 L HA -0.122 4.210 4.340 -0.014 0.000 0.207 27 L C 2.810 179.602 176.870 -0.130 0.000 1.078 27 L CA 1.415 56.129 54.840 -0.209 0.000 0.749 27 L CB -0.427 41.431 42.059 -0.335 0.000 0.901 27 L HN 0.400 nan 8.230 nan 0.000 0.433 28 R N 0.386 120.815 120.500 -0.119 0.000 2.091 28 R HA -0.171 4.161 4.340 -0.014 0.000 0.238 28 R C 2.336 178.599 176.300 -0.061 0.000 1.136 28 R CA 1.356 57.408 56.100 -0.080 0.000 0.959 28 R CB -0.262 29.992 30.300 -0.077 0.000 0.856 28 R HN 0.306 nan 8.270 nan 0.000 0.437 29 L N -0.011 121.174 121.223 -0.064 0.000 2.079 29 L HA -0.166 4.166 4.340 -0.014 0.000 0.210 29 L C 2.211 179.059 176.870 -0.038 0.000 1.081 29 L CA 1.812 56.623 54.840 -0.048 0.000 0.752 29 L CB -0.647 41.383 42.059 -0.049 0.000 0.896 29 L HN 0.365 nan 8.230 nan 0.000 0.433 30 T N -2.623 111.906 114.554 -0.042 0.000 3.317 30 T HA 0.252 4.594 4.350 -0.014 0.000 0.250 30 T C 1.218 175.906 174.700 -0.020 0.000 1.106 30 T CA 0.249 62.334 62.100 -0.026 0.000 0.986 30 T CB -0.154 68.702 68.868 -0.020 0.000 1.010 30 T HN 0.504 nan 8.240 nan 0.000 0.560 31 G N 1.929 110.714 108.800 -0.025 0.000 2.246 31 G HA2 -0.217 3.735 3.960 -0.014 0.000 0.273 31 G HA3 -0.217 3.735 3.960 -0.014 0.000 0.273 31 G C -0.048 174.844 174.900 -0.014 0.000 1.055 31 G CA -0.465 44.625 45.100 -0.016 0.000 0.851 31 G HN 0.602 nan 8.290 nan 0.000 0.500 32 R N -0.554 119.930 120.500 -0.027 0.000 2.598 32 R HA 0.556 4.888 4.340 -0.014 0.000 0.279 32 R C 0.245 176.531 176.300 -0.024 0.000 0.984 32 R CA -0.862 55.225 56.100 -0.021 0.000 0.999 32 R CB 0.805 31.083 30.300 -0.038 0.000 1.114 32 R HN 0.178 nan 8.270 nan 0.000 0.493 33 R N 1.396 121.891 120.500 -0.008 0.000 2.215 33 R HA 0.266 4.597 4.340 -0.014 0.000 0.336 33 R C -0.501 175.801 176.300 0.003 0.000 0.996 33 R CA -0.738 55.362 56.100 -0.001 0.000 0.847 33 R CB 1.059 31.370 30.300 0.019 0.000 1.127 33 R HN 0.277 nan 8.270 nan 0.000 0.465 34 V N 5.146 125.052 119.914 -0.014 0.000 2.470 34 V HA 0.176 4.288 4.120 -0.014 0.000 0.276 34 V C 0.705 176.822 176.094 0.037 0.000 1.040 34 V CA 0.084 62.377 62.300 -0.013 0.000 1.008 34 V CB 0.532 32.323 31.823 -0.054 0.000 0.990 34 V HN 0.498 nan 8.190 nan 0.000 0.477 35 M N 6.155 125.799 119.600 0.074 0.000 2.227 35 M HA 0.496 4.968 4.480 -0.014 0.000 0.335 35 M C -0.904 175.479 176.300 0.138 0.000 1.053 35 M CA -0.806 54.605 55.300 0.184 0.000 0.973 35 M CB 1.566 34.301 32.600 0.225 0.000 1.623 35 M HN 0.516 nan 8.290 nan 0.000 0.434 36 L N 4.509 125.828 121.223 0.159 0.000 2.296 36 L HA 0.606 4.938 4.340 -0.014 0.000 0.286 36 L C -1.004 175.929 176.870 0.105 0.000 1.023 36 L CA -0.360 54.537 54.840 0.094 0.000 0.812 36 L CB 1.488 43.571 42.059 0.040 0.000 1.223 36 L HN 0.484 nan 8.230 nan 0.000 0.421 37 V N 7.215 127.160 119.914 0.052 0.000 2.266 37 V HA 0.384 4.495 4.120 -0.014 0.000 0.271 37 V C -2.234 173.859 176.094 -0.001 0.000 1.032 37 V CA -1.403 60.894 62.300 -0.004 0.000 0.806 37 V CB 1.032 32.854 31.823 -0.001 0.000 1.052 37 V HN 0.703 nan 8.190 nan 0.000 0.449 38 P HA 0.283 nan 4.420 nan 0.000 0.276 38 P C 0.045 177.421 177.300 0.127 0.000 1.253 38 P CA 0.364 63.510 63.100 0.076 0.000 0.766 38 P CB 0.710 32.493 31.700 0.138 0.000 0.845 39 T N -0.178 114.453 114.554 0.129 0.000 2.888 39 T HA 0.581 4.923 4.350 -0.014 0.000 0.288 39 T C 0.382 175.144 174.700 0.104 0.000 1.063 39 T CA -0.848 61.323 62.100 0.119 0.000 1.010 39 T CB 1.198 70.058 68.868 -0.012 0.000 1.214 39 T HN 0.160 nan 8.240 nan 0.000 0.533 40 M N 1.239 120.880 119.600 0.069 0.000 2.685 40 M HA 0.371 4.843 4.480 -0.014 0.000 0.355 40 M C 0.985 177.263 176.300 -0.035 0.000 1.197 40 M CA 0.049 55.372 55.300 0.039 0.000 0.947 40 M CB -0.008 32.639 32.600 0.078 0.000 1.346 40 M HN 1.255 nan 8.290 nan 0.000 0.516 41 G N 1.126 109.860 108.800 -0.109 0.000 2.741 41 G HA2 -0.059 3.893 3.960 -0.014 0.000 0.222 41 G HA3 -0.059 3.893 3.960 -0.014 0.000 0.222 41 G C 0.144 174.923 174.900 -0.201 0.000 1.364 41 G CA -0.256 44.757 45.100 -0.145 0.000 0.866 41 G HN 1.103 nan 8.290 nan 0.000 0.555 42 A N -1.827 120.915 122.820 -0.131 0.000 2.466 42 A HA -0.020 4.291 4.320 -0.014 0.000 0.295 42 A C 0.762 178.248 177.584 -0.163 0.000 1.465 42 A CA 1.738 53.725 52.037 -0.084 0.000 0.744 42 A CB -2.005 16.994 19.000 -0.002 0.000 1.098 42 A HN 1.896 nan 8.150 nan 0.000 0.402 43 L N 1.391 122.459 121.223 -0.258 0.000 2.416 43 L HA 0.547 4.879 4.340 -0.014 0.000 0.272 43 L C 0.967 177.837 176.870 -0.001 0.000 1.161 43 L CA -0.063 54.558 54.840 -0.365 0.000 0.845 43 L CB 0.254 42.147 42.059 -0.277 0.000 1.119 43 L HN 0.827 nan 8.230 nan 0.000 0.464 44 H N -0.597 118.690 119.070 0.361 0.000 2.995 44 H HA 0.374 4.922 4.556 -0.013 0.000 0.305 44 H C 0.359 175.789 175.328 0.169 0.000 1.510 44 H CA -0.942 55.223 56.048 0.195 0.000 1.376 44 H CB 0.457 30.300 29.762 0.136 0.000 1.918 44 H HN 0.344 nan 8.280 nan 0.000 0.709 45 E N 0.175 120.603 120.200 0.380 0.000 2.118 45 E HA -0.125 4.217 4.350 -0.014 0.000 0.195 45 E C 2.188 178.919 176.600 0.218 0.000 0.992 45 E CA 1.347 57.877 56.400 0.216 0.000 0.804 45 E CB -0.708 29.067 29.700 0.125 0.000 0.741 45 E HN 0.875 nan 8.360 nan 0.000 0.458 46 G N 0.480 109.520 108.800 0.400 0.000 2.469 46 G HA2 -0.301 3.651 3.960 -0.014 0.000 0.219 46 G HA3 -0.301 3.651 3.960 -0.014 0.000 0.219 46 G C 1.237 176.120 174.900 -0.028 0.000 1.150 46 G CA 1.503 46.720 45.100 0.195 0.000 0.763 46 G HN 0.380 nan 8.290 nan 0.000 0.561 47 H N 0.154 119.193 119.070 -0.052 0.000 2.326 47 H HA 0.098 4.646 4.556 -0.014 0.000 0.301 47 H C 2.675 177.982 175.328 -0.035 0.000 1.081 47 H CA 1.162 57.161 56.048 -0.082 0.000 1.334 47 H CB -0.236 29.421 29.762 -0.176 0.000 1.385 47 H HN 0.224 nan 8.280 nan 0.000 0.504 48 L N 0.220 121.508 121.223 0.109 0.000 2.081 48 L HA -0.241 4.091 4.340 -0.014 0.000 0.212 48 L C 2.713 179.595 176.870 0.021 0.000 1.080 48 L CA 0.992 55.863 54.840 0.052 0.000 0.754 48 L CB -0.696 41.398 42.059 0.057 0.000 0.893 48 L HN 0.381 nan 8.230 nan 0.000 0.433 49 A N -0.250 122.591 122.820 0.034 0.000 1.972 49 A HA -0.152 4.160 4.320 -0.014 0.000 0.219 49 A C 2.152 179.728 177.584 -0.013 0.000 1.169 49 A CA 1.330 53.378 52.037 0.017 0.000 0.635 49 A CB -0.365 18.658 19.000 0.039 0.000 0.810 49 A HN 0.250 nan 8.150 nan 0.000 0.446 50 L N -0.630 120.586 121.223 -0.011 0.000 2.023 50 L HA -0.096 4.236 4.340 -0.014 0.000 0.205 50 L C 2.620 179.355 176.870 -0.225 0.000 1.073 50 L CA 1.446 56.253 54.840 -0.055 0.000 0.745 50 L CB -0.967 41.103 42.059 0.018 0.000 0.900 50 L HN 0.194 nan 8.230 nan 0.000 0.435 51 V N -0.413 119.417 119.914 -0.141 0.000 2.317 51 V HA -0.367 3.745 4.120 -0.014 0.000 0.251 51 V C 2.696 178.674 176.094 -0.192 0.000 1.065 51 V CA 1.926 64.128 62.300 -0.163 0.000 1.049 51 V CB -0.661 31.121 31.823 -0.067 0.000 0.651 51 V HN 0.404 nan 8.190 nan 0.000 0.450 52 R N -0.342 120.077 120.500 -0.135 0.000 2.092 52 R HA -0.036 4.296 4.340 -0.014 0.000 0.231 52 R C 2.449 178.660 176.300 -0.149 0.000 1.119 52 R CA 1.339 57.375 56.100 -0.107 0.000 0.970 52 R CB -0.579 29.690 30.300 -0.051 0.000 0.864 52 R HN 0.549 nan 8.270 nan 0.000 0.440 53 A N 1.024 123.721 122.820 -0.204 0.000 1.877 53 A HA -0.143 4.168 4.320 -0.014 0.000 0.216 53 A C 2.330 179.651 177.584 -0.439 0.000 1.186 53 A CA 1.787 53.691 52.037 -0.222 0.000 0.620 53 A CB -0.764 18.155 19.000 -0.134 0.000 0.822 53 A HN 0.404 nan 8.150 nan 0.000 0.443 54 A N -0.533 121.751 122.820 -0.893 0.000 1.933 54 A HA -0.139 4.173 4.320 -0.014 0.000 0.218 54 A C 2.104 179.524 177.584 -0.274 0.000 1.175 54 A CA 1.784 53.311 52.037 -0.850 0.000 0.628 54 A CB -0.395 18.038 19.000 -0.946 0.000 0.814 54 A HN 0.534 nan 8.150 nan 0.000 0.444 55 K N -0.665 119.614 120.400 -0.202 0.000 2.148 55 K HA -0.076 4.236 4.320 -0.014 0.000 0.204 55 K C 2.236 178.805 176.600 -0.052 0.000 1.050 55 K CA 0.966 57.200 56.287 -0.090 0.000 0.942 55 K CB -0.157 32.304 32.500 -0.066 0.000 0.724 55 K HN 0.383 nan 8.250 nan 0.000 0.446 56 R N 0.703 121.169 120.500 -0.058 0.000 2.117 56 R HA -0.105 4.226 4.340 -0.014 0.000 0.243 56 R C 0.457 176.765 176.300 0.012 0.000 1.143 56 R CA 0.790 56.882 56.100 -0.014 0.000 0.968 56 R CB -0.441 29.859 30.300 -0.001 0.000 0.863 56 R HN -0.013 nan 8.270 nan 0.000 0.444 57 V N 3.585 123.514 119.914 0.026 0.000 2.493 57 V HA 0.010 4.122 4.120 -0.014 0.000 0.292 57 V C -2.042 174.072 176.094 0.034 0.000 1.016 57 V CA -0.891 61.440 62.300 0.052 0.000 1.097 57 V CB 0.461 32.340 31.823 0.094 0.000 0.947 57 V HN 0.098 nan 8.190 nan 0.000 0.479 58 P HA 0.154 nan 4.420 nan 0.000 0.257 58 P C 0.948 178.262 177.300 0.024 0.000 1.189 58 P CA 1.605 64.719 63.100 0.024 0.000 0.780 58 P CB 0.193 31.906 31.700 0.022 0.000 0.772 59 G N 2.211 111.024 108.800 0.022 0.000 2.179 59 G HA2 -0.231 3.721 3.960 -0.014 0.000 0.220 59 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.220 59 G C 0.332 175.245 174.900 0.021 0.000 0.990 59 G CA 0.070 45.182 45.100 0.020 0.000 0.646 59 G HN 0.725 nan 8.290 nan 0.000 0.517 60 S N -0.705 115.010 115.700 0.025 0.000 2.560 60 S HA 0.527 4.988 4.470 -0.014 0.000 0.284 60 S C 0.248 174.865 174.600 0.027 0.000 1.327 60 S CA 0.188 58.404 58.200 0.025 0.000 1.055 60 S CB 2.326 65.538 63.200 0.020 0.000 0.868 60 S HN 1.641 nan 8.310 nan 0.000 0.506 61 V N 3.718 123.645 119.914 0.021 0.000 2.487 61 V HA 0.550 4.662 4.120 -0.014 0.000 0.298 61 V C -0.688 175.423 176.094 0.028 0.000 1.028 61 V CA -0.770 61.550 62.300 0.034 0.000 0.860 61 V CB 1.753 33.580 31.823 0.007 0.000 0.991 61 V HN 0.908 nan 8.190 nan 0.000 0.427 62 V N 7.343 127.281 119.914 0.041 0.000 2.407 62 V HA 0.452 4.564 4.120 -0.014 0.000 0.278 62 V C -0.095 176.032 176.094 0.055 0.000 1.037 62 V CA -0.421 61.894 62.300 0.026 0.000 0.900 62 V CB 1.487 33.304 31.823 -0.011 0.000 0.983 62 V HN 0.651 nan 8.190 nan 0.000 0.459 63 V N 5.768 125.711 119.914 0.048 0.000 2.384 63 V HA 0.424 4.536 4.120 -0.014 0.000 0.287 63 V C -0.144 175.997 176.094 0.078 0.000 1.020 63 V CA -0.569 61.774 62.300 0.070 0.000 0.850 63 V CB 1.755 33.601 31.823 0.039 0.000 0.987 63 V HN 0.597 nan 8.190 nan 0.000 0.436 64 V N 4.750 124.725 119.914 0.101 0.000 2.334 64 V HA 0.406 4.518 4.120 -0.014 0.000 0.281 64 V C 0.442 176.623 176.094 0.144 0.000 1.016 64 V CA -0.358 61.997 62.300 0.092 0.000 0.832 64 V CB 1.916 33.773 31.823 0.056 0.000 0.999 64 V HN 1.012 nan 8.190 nan 0.000 0.439 65 S N 5.961 121.759 115.700 0.163 0.000 2.586 65 S HA 0.773 5.235 4.470 -0.014 0.000 0.274 65 S C -0.428 174.240 174.600 0.114 0.000 1.281 65 S CA -0.566 57.754 58.200 0.200 0.000 1.035 65 S CB 1.619 64.975 63.200 0.260 0.000 0.962 65 S HN 0.826 nan 8.310 nan 0.000 0.512 66 I N 1.765 122.379 120.570 0.073 0.000 2.468 66 I HA 0.819 4.980 4.170 -0.014 0.000 0.285 66 I C -1.879 174.311 176.117 0.121 0.000 1.039 66 I CA -1.057 60.282 61.300 0.064 0.000 1.074 66 I CB 1.305 39.309 38.000 0.007 0.000 1.228 66 I HN 0.766 nan 8.210 nan 0.000 0.436 67 F N 7.253 127.177 119.950 -0.044 0.000 2.623 67 F HA 0.524 5.045 4.527 -0.010 0.000 0.323 67 F C -1.697 174.114 175.800 0.019 0.000 1.158 67 F CA -0.585 57.390 58.000 -0.042 0.000 1.030 67 F CB 1.661 40.611 39.000 -0.084 0.000 1.280 67 F HN 0.212 nan 8.300 nan 0.000 0.474 68 V N 4.540 124.013 119.914 -0.734 0.000 2.385 68 V HA 0.271 4.383 4.120 -0.014 0.000 0.269 68 V C -0.123 175.449 176.094 -0.870 0.000 1.043 68 V CA -0.660 61.301 62.300 -0.565 0.000 0.906 68 V CB 0.959 32.599 31.823 -0.306 0.000 0.995 68 V HN 0.715 nan 8.190 nan 0.000 0.467 69 N N 6.043 124.480 118.700 -0.439 0.000 2.406 69 N HA 0.477 5.209 4.740 -0.014 0.000 0.251 69 N C -1.910 173.543 175.510 -0.095 0.000 1.069 69 N CA -0.877 52.070 53.050 -0.172 0.000 0.947 69 N CB 0.765 39.322 38.487 0.116 0.000 1.111 69 N HN 0.560 nan 8.380 nan 0.000 0.497 86 P HA -0.154 nan 4.420 nan 0.000 0.218 86 P C 0.815 178.108 177.300 -0.011 0.000 1.165 86 P CA 2.036 65.128 63.100 -0.012 0.000 0.922 86 P CB -0.223 31.473 31.700 -0.007 0.000 0.794 87 D N -2.059 118.335 120.400 -0.009 0.000 2.234 87 D HA -0.116 4.515 4.640 -0.014 0.000 0.205 87 D C 1.671 177.965 176.300 -0.010 0.000 0.962 87 D CA 0.774 54.769 54.000 -0.009 0.000 0.855 87 D CB -0.637 40.159 40.800 -0.007 0.000 0.951 87 D HN 0.186 nan 8.370 nan 0.000 0.500 88 D N 0.473 120.867 120.400 -0.010 0.000 2.103 88 D HA -0.137 4.495 4.640 -0.014 0.000 0.199 88 D C 1.357 177.648 176.300 -0.015 0.000 0.978 88 D CA 0.955 54.949 54.000 -0.010 0.000 0.829 88 D CB -0.032 40.763 40.800 -0.007 0.000 0.981 88 D HN -0.057 nan 8.370 nan 0.000 0.464 89 D N 0.074 120.459 120.400 -0.024 0.000 2.106 89 D HA -0.150 4.482 4.640 -0.014 0.000 0.191 89 D C 2.332 178.617 176.300 -0.024 0.000 0.997 89 D CA 0.719 54.697 54.000 -0.038 0.000 0.834 89 D CB -0.425 40.342 40.800 -0.054 0.000 0.956 89 D HN 0.306 nan 8.370 nan 0.000 0.448 90 L N 0.654 121.868 121.223 -0.015 0.000 2.046 90 L HA -0.152 4.179 4.340 -0.014 0.000 0.208 90 L C 2.590 179.457 176.870 -0.006 0.000 1.077 90 L CA 1.149 55.985 54.840 -0.006 0.000 0.747 90 L CB -0.549 41.507 42.059 -0.005 0.000 0.896 90 L HN -0.029 nan 8.230 nan 0.000 0.432 91 A N -0.229 122.587 122.820 -0.008 0.000 1.940 91 A HA -0.248 4.064 4.320 -0.014 0.000 0.219 91 A C 2.261 179.843 177.584 -0.004 0.000 1.176 91 A CA 1.631 53.664 52.037 -0.007 0.000 0.631 91 A CB -0.443 18.553 19.000 -0.006 0.000 0.814 91 A HN 0.528 nan 8.150 nan 0.000 0.446 92 Q N -0.554 119.243 119.800 -0.005 0.000 2.167 92 Q HA -0.026 4.306 4.340 -0.014 0.000 0.202 92 Q C 2.053 178.052 176.000 -0.001 0.000 0.970 92 Q CA 1.160 56.962 55.803 -0.002 0.000 0.855 92 Q CB -0.267 28.468 28.738 -0.003 0.000 0.911 92 Q HN 0.688 nan 8.270 nan 0.000 0.438 93 L N -0.012 121.210 121.223 -0.002 0.000 2.023 93 L HA -0.123 4.209 4.340 -0.014 0.000 0.205 93 L C 2.635 179.509 176.870 0.007 0.000 1.073 93 L CA 0.936 55.778 54.840 0.004 0.000 0.745 93 L CB -0.442 41.623 42.059 0.010 0.000 0.900 93 L HN 0.156 nan 8.230 nan 0.000 0.435 94 R N 0.341 120.843 120.500 0.004 0.000 2.094 94 R HA -0.229 4.103 4.340 -0.014 0.000 0.239 94 R C 2.305 178.605 176.300 -0.001 0.000 1.137 94 R CA 1.827 57.927 56.100 0.001 0.000 0.943 94 R CB -0.398 29.899 30.300 -0.006 0.000 0.850 94 R HN 0.379 nan 8.270 nan 0.000 0.433 95 A N 0.539 123.358 122.820 -0.001 0.000 2.076 95 A HA -0.147 4.165 4.320 -0.014 0.000 0.220 95 A C 1.559 179.143 177.584 0.001 0.000 1.160 95 A CA 1.429 53.465 52.037 -0.001 0.000 0.653 95 A CB -0.178 18.823 19.000 0.001 0.000 0.801 95 A HN 0.324 nan 8.150 nan 0.000 0.455 96 E N -1.721 118.480 120.200 0.001 0.000 2.472 96 E HA 0.197 4.539 4.350 -0.014 0.000 0.196 96 E C 1.159 177.758 176.600 -0.001 0.000 1.033 96 E CA 0.658 57.057 56.400 -0.002 0.000 0.886 96 E CB 0.089 29.786 29.700 -0.005 0.000 0.944 96 E HN 0.783 nan 8.360 nan 0.000 0.492 97 G N 1.490 110.293 108.800 0.004 0.000 2.137 97 G HA2 -0.267 3.685 3.960 -0.014 0.000 0.237 97 G HA3 -0.267 3.685 3.960 -0.014 0.000 0.237 97 G C 0.444 175.356 174.900 0.020 0.000 1.002 97 G CA 0.316 45.421 45.100 0.009 0.000 0.702 97 G HN 0.157 nan 8.290 nan 0.000 0.515 98 V N 0.023 119.950 119.914 0.022 0.000 2.740 98 V HA 0.231 4.343 4.120 -0.014 0.000 0.303 98 V C 1.402 177.539 176.094 0.071 0.000 1.054 98 V CA 1.274 63.599 62.300 0.041 0.000 1.106 98 V CB 1.461 33.304 31.823 0.034 0.000 0.957 98 V HN 0.511 nan 8.190 nan 0.000 0.486 99 E N 3.145 123.418 120.200 0.122 0.000 2.447 99 E HA 0.355 4.697 4.350 -0.014 0.000 0.204 99 E C -0.346 176.430 176.600 0.293 0.000 0.977 99 E CA 0.194 56.711 56.400 0.195 0.000 0.950 99 E CB 0.668 30.544 29.700 0.294 0.000 0.975 99 E HN 0.615 nan 8.360 nan 0.000 0.496 100 I N 0.857 121.572 120.570 0.241 0.000 2.548 100 I HA 0.421 4.582 4.170 -0.014 0.000 0.287 100 I C -0.914 175.329 176.117 0.210 0.000 1.103 100 I CA -0.956 60.514 61.300 0.284 0.000 1.049 100 I CB 2.039 40.208 38.000 0.281 0.000 1.232 100 I HN -0.139 nan 8.210 nan 0.000 0.429 101 A N 5.728 128.678 122.820 0.217 0.000 2.324 101 A HA 0.779 5.091 4.320 -0.014 0.000 0.330 101 A C -1.325 176.457 177.584 0.329 0.000 1.165 101 A CA -0.320 51.840 52.037 0.204 0.000 0.813 101 A CB 1.084 20.154 19.000 0.117 0.000 1.197 101 A HN 0.549 nan 8.150 nan 0.000 0.484 102 F N 3.190 123.209 119.950 0.115 0.000 2.430 102 F HA 0.503 5.021 4.527 -0.014 0.000 0.362 102 F C 0.371 176.228 175.800 0.094 0.000 1.103 102 F CA -0.882 57.186 58.000 0.113 0.000 1.045 102 F CB 1.643 40.684 39.000 0.069 0.000 1.276 102 F HN 0.458 nan 8.300 nan 0.000 0.444 103 T N 4.824 119.328 114.554 -0.083 0.000 3.427 103 T HA 0.454 4.796 4.350 -0.014 0.000 0.306 103 T C -2.911 171.679 174.700 -0.183 0.000 1.733 103 T CA -1.692 60.331 62.100 -0.127 0.000 1.599 103 T CB 0.359 69.226 68.868 -0.003 0.000 0.964 103 T HN 0.330 nan 8.240 nan 0.000 0.701 104 P HA 0.315 nan 4.420 nan 0.000 0.278 104 P C 0.416 177.696 177.300 -0.033 0.000 1.258 104 P CA -0.163 62.751 63.100 -0.309 0.000 0.811 104 P CB 1.019 32.309 31.700 -0.682 0.000 1.063 105 T N -2.569 111.998 114.554 0.022 0.000 2.816 105 T HA 0.149 4.490 4.350 -0.014 0.000 0.282 105 T C 1.367 176.213 174.700 0.243 0.000 0.993 105 T CA -0.105 62.071 62.100 0.126 0.000 0.994 105 T CB -0.484 68.433 68.868 0.083 0.000 1.025 105 T HN 0.305 nan 8.240 nan 0.000 0.529 106 T N 1.166 115.907 114.554 0.313 0.000 2.746 106 T HA -0.020 4.322 4.350 -0.014 0.000 0.267 106 T C 2.373 177.245 174.700 0.287 0.000 1.039 106 T CA 1.354 63.710 62.100 0.427 0.000 1.142 106 T CB -0.833 68.213 68.868 0.296 0.000 0.866 106 T HN 0.796 nan 8.240 nan 0.000 0.444 107 A N 1.214 124.137 122.820 0.172 0.000 1.972 107 A HA 0.203 4.515 4.320 -0.014 0.000 0.219 107 A C 2.571 180.197 177.584 0.070 0.000 1.169 107 A CA 1.674 53.783 52.037 0.121 0.000 0.635 107 A CB -0.869 18.183 19.000 0.085 0.000 0.810 107 A HN 0.503 nan 8.150 nan 0.000 0.446 108 A N -1.049 121.793 122.820 0.037 0.000 1.929 108 A HA -0.023 4.289 4.320 -0.014 0.000 0.216 108 A C 2.147 179.670 177.584 -0.101 0.000 1.176 108 A CA 1.713 53.741 52.037 -0.015 0.000 0.628 108 A CB -0.353 18.637 19.000 -0.016 0.000 0.816 108 A HN 0.423 nan 8.150 nan 0.000 0.444 109 M N -2.068 117.409 119.600 -0.205 0.000 2.334 109 M HA 0.089 4.561 4.480 -0.014 0.000 0.266 109 M C 0.033 175.976 176.300 -0.595 0.000 1.082 109 M CA 1.093 56.089 55.300 -0.507 0.000 1.141 109 M CB -0.545 31.507 32.600 -0.913 0.000 1.380 109 M HN 0.457 nan 8.290 nan 0.000 0.440 110 Y N 0.179 120.488 120.300 0.016 0.000 2.557 110 Y HA 0.278 4.821 4.550 -0.013 0.000 0.352 110 Y C -1.460 174.460 175.900 0.032 0.000 0.918 110 Y CA -2.218 55.905 58.100 0.038 0.000 1.232 110 Y CB -0.484 38.021 38.460 0.075 0.000 1.235 110 Y HN 0.139 nan 8.280 nan 0.000 0.596 111 P HA -0.113 nan 4.420 nan 0.000 0.225 111 P C 0.277 177.624 177.300 0.078 0.000 1.148 111 P CA 1.488 64.632 63.100 0.073 0.000 0.779 111 P CB 0.556 32.276 31.700 0.034 0.000 0.780 112 D N -0.753 119.704 120.400 0.094 0.000 2.538 112 D HA 0.254 4.885 4.640 -0.014 0.000 0.231 112 D C 1.194 177.549 176.300 0.092 0.000 1.229 112 D CA 0.294 54.340 54.000 0.077 0.000 0.828 112 D CB 0.852 41.688 40.800 0.059 0.000 1.035 112 D HN 0.069 nan 8.370 nan 0.000 0.495 113 G N 1.147 110.020 108.800 0.123 0.000 2.645 113 G HA2 -0.291 3.660 3.960 -0.014 0.000 0.246 113 G HA3 -0.291 3.660 3.960 -0.014 0.000 0.246 113 G C -0.309 174.657 174.900 0.110 0.000 1.322 113 G CA -0.696 44.460 45.100 0.094 0.000 0.898 113 G HN 0.247 nan 8.290 nan 0.000 0.573 114 L N 1.189 122.423 121.223 0.018 0.000 2.295 114 L HA 0.580 4.912 4.340 -0.014 0.000 0.288 114 L C 1.436 178.333 176.870 0.045 0.000 1.079 114 L CA 0.148 54.999 54.840 0.018 0.000 0.830 114 L CB 1.095 43.117 42.059 -0.062 0.000 1.200 114 L HN 0.756 nan 8.230 nan 0.000 0.438 115 R N 1.200 121.745 120.500 0.075 0.000 2.096 115 R HA 0.324 4.656 4.340 -0.014 0.000 0.130 115 R C -0.091 176.242 176.300 0.053 0.000 1.990 115 R CA -0.226 55.907 56.100 0.055 0.000 1.660 115 R CB 0.409 30.741 30.300 0.053 0.000 1.387 115 R HN 0.487 nan 8.270 nan 0.000 0.482 116 T N 1.941 116.529 114.554 0.056 0.000 2.851 116 T HA 0.254 4.596 4.350 -0.014 0.000 0.298 116 T C -0.082 174.662 174.700 0.074 0.000 0.977 116 T CA -0.060 62.069 62.100 0.048 0.000 1.126 116 T CB 1.182 70.066 68.868 0.027 0.000 0.916 116 T HN 0.570 nan 8.240 nan 0.000 0.529 117 T N -1.129 113.469 114.554 0.073 0.000 2.887 117 T HA 0.624 4.966 4.350 -0.014 0.000 0.292 117 T C -0.395 174.373 174.700 0.113 0.000 1.087 117 T CA -0.911 61.248 62.100 0.098 0.000 1.009 117 T CB 0.934 69.854 68.868 0.087 0.000 1.203 117 T HN 0.263 nan 8.240 nan 0.000 0.518 118 V N 2.070 122.070 119.914 0.143 0.000 2.461 118 V HA 0.404 4.515 4.120 -0.014 0.000 0.275 118 V C 0.175 176.342 176.094 0.123 0.000 1.047 118 V CA -0.376 62.036 62.300 0.186 0.000 0.955 118 V CB 0.881 32.827 31.823 0.205 0.000 0.988 118 V HN 0.955 nan 8.190 nan 0.000 0.471 119 Q N 7.351 127.225 119.800 0.122 0.000 2.390 119 Q HA 0.424 4.756 4.340 -0.014 0.000 0.249 119 Q C -2.416 173.600 176.000 0.027 0.000 0.996 119 Q CA -1.332 54.515 55.803 0.072 0.000 0.899 119 Q CB 1.113 29.894 28.738 0.071 0.000 1.216 119 Q HN 0.557 nan 8.270 nan 0.000 0.465 120 P HA 0.231 nan 4.420 nan 0.000 0.272 120 P C -0.039 177.229 177.300 -0.053 0.000 1.240 120 P CA -0.344 62.727 63.100 -0.048 0.000 0.791 120 P CB 0.604 32.294 31.700 -0.017 0.000 0.978 121 G N 1.123 109.868 108.800 -0.092 0.000 2.683 121 G HA2 0.162 4.113 3.960 -0.014 0.000 0.260 121 G HA3 0.162 4.113 3.960 -0.014 0.000 0.260 121 G C -1.445 173.421 174.900 -0.056 0.000 1.238 121 G CA -0.829 44.227 45.100 -0.073 0.000 0.934 121 G HN 0.335 nan 8.290 nan 0.000 0.534 122 P HA -0.160 nan 4.420 nan 0.000 0.218 122 P C 1.971 179.247 177.300 -0.041 0.000 1.146 122 P CA 0.518 63.599 63.100 -0.032 0.000 0.820 122 P CB 0.077 31.758 31.700 -0.033 0.000 0.778 123 L N -0.167 121.012 121.223 -0.073 0.000 2.187 123 L HA -0.064 4.267 4.340 -0.014 0.000 0.213 123 L C 2.205 179.011 176.870 -0.107 0.000 1.100 123 L CA 1.737 56.516 54.840 -0.102 0.000 0.765 123 L CB -1.329 40.642 42.059 -0.146 0.000 0.904 123 L HN -0.095 nan 8.230 nan 0.000 0.437 124 A N -0.909 121.866 122.820 -0.075 0.000 2.172 124 A HA 0.088 4.400 4.320 -0.014 0.000 0.216 124 A C 2.275 179.955 177.584 0.160 0.000 1.154 124 A CA 1.234 53.299 52.037 0.047 0.000 0.701 124 A CB -0.757 18.299 19.000 0.093 0.000 0.789 124 A HN 0.534 nan 8.150 nan 0.000 0.465 125 A N -0.559 122.303 122.820 0.069 0.000 2.147 125 A HA 0.239 4.551 4.320 -0.014 0.000 0.211 125 A C 0.809 178.422 177.584 0.048 0.000 1.160 125 A CA 0.043 52.119 52.037 0.066 0.000 0.781 125 A CB 0.043 19.062 19.000 0.033 0.000 0.842 125 A HN 0.591 nan 8.150 nan 0.000 0.475 126 E N -0.949 119.263 120.200 0.020 0.000 2.280 126 E HA 0.555 4.896 4.350 -0.014 0.000 0.261 126 E C 0.380 176.960 176.600 -0.034 0.000 1.088 126 E CA -0.466 55.917 56.400 -0.028 0.000 0.915 126 E CB 0.866 30.524 29.700 -0.071 0.000 1.141 126 E HN 0.203 nan 8.360 nan 0.000 0.433 127 L N -0.396 120.728 121.223 -0.166 0.000 4.244 127 L HA -0.437 3.895 4.340 -0.014 0.000 0.053 127 L C 1.843 178.708 176.870 -0.008 0.000 3.875 127 L CA 1.704 56.329 54.840 -0.358 0.000 1.095 127 L CB -1.133 40.662 42.059 -0.439 0.000 3.276 127 L HN 0.592 nan 8.230 nan 0.000 0.889 128 E N 0.144 120.457 120.200 0.188 0.000 2.158 128 E HA 0.072 4.414 4.350 -0.014 0.000 0.191 128 E C 1.423 178.125 176.600 0.170 0.000 0.982 128 E CA 1.295 57.865 56.400 0.283 0.000 0.823 128 E CB 0.025 29.979 29.700 0.424 0.000 0.766 128 E HN 0.697 nan 8.360 nan 0.000 0.468 129 G N 0.077 109.015 108.800 0.230 0.000 3.127 129 G HA2 -0.377 3.575 3.960 -0.014 0.000 0.280 129 G HA3 -0.377 3.575 3.960 -0.014 0.000 0.280 129 G C 1.257 176.220 174.900 0.106 0.000 1.491 129 G CA 0.785 46.006 45.100 0.202 0.000 1.029 129 G HN 0.471 nan 8.290 nan 0.000 0.582 130 G N 1.878 110.723 108.800 0.075 0.000 2.414 130 G HA2 0.175 4.127 3.960 -0.014 0.000 0.215 130 G HA3 0.175 4.127 3.960 -0.014 0.000 0.215 130 G C 0.481 175.409 174.900 0.047 0.000 1.188 130 G CA 2.486 47.618 45.100 0.055 0.000 0.783 130 G HN 0.759 nan 8.290 nan 0.000 0.537 131 P HA -0.053 nan 4.420 nan 0.000 0.215 131 P C 0.398 177.699 177.300 0.001 0.000 1.157 131 P CA 0.941 64.055 63.100 0.024 0.000 0.868 131 P CB 0.068 31.782 31.700 0.023 0.000 0.788 132 R N -0.392 120.102 120.500 -0.011 0.000 2.505 132 R HA 0.278 4.610 4.340 -0.014 0.000 0.284 132 R C -2.005 174.302 176.300 0.012 0.000 1.324 132 R CA -1.492 54.591 56.100 -0.028 0.000 1.432 132 R CB 0.504 30.740 30.300 -0.107 0.000 1.107 132 R HN 0.101 nan 8.270 nan 0.000 0.587 133 P HA -0.156 nan 4.420 nan 0.000 0.223 133 P C 0.726 178.061 177.300 0.059 0.000 1.144 133 P CA 1.259 64.390 63.100 0.051 0.000 0.783 133 P CB 0.377 32.098 31.700 0.035 0.000 0.771 134 T N -7.365 107.214 114.554 0.041 0.000 3.043 134 T HA 0.119 4.461 4.350 -0.014 0.000 0.272 134 T C 1.444 176.152 174.700 0.013 0.000 0.990 134 T CA -0.170 61.950 62.100 0.035 0.000 0.897 134 T CB -0.845 68.034 68.868 0.019 0.000 1.111 134 T HN 0.037 nan 8.240 nan 0.000 0.529 135 H N 1.304 120.295 119.070 -0.131 0.000 2.319 135 H HA -0.003 4.546 4.556 -0.013 0.000 0.299 135 H C 1.172 176.369 175.328 -0.218 0.000 1.092 135 H CA 1.770 57.660 56.048 -0.263 0.000 1.302 135 H CB -0.509 28.953 29.762 -0.500 0.000 1.373 135 H HN 0.398 nan 8.280 nan 0.000 0.497 136 F N 0.014 119.872 119.950 -0.154 0.000 2.416 136 F HA 0.188 4.707 4.527 -0.015 0.000 0.296 136 F C 2.693 178.412 175.800 -0.135 0.000 1.099 136 F CA 0.732 58.603 58.000 -0.215 0.000 1.427 136 F CB -0.864 38.083 39.000 -0.090 0.000 1.079 136 F HN 0.346 nan 8.300 nan 0.000 0.536 137 A N 0.598 123.470 122.820 0.088 0.000 1.892 137 A HA -0.145 4.166 4.320 -0.014 0.000 0.218 137 A C 2.622 180.233 177.584 0.044 0.000 1.188 137 A CA 2.077 54.151 52.037 0.061 0.000 0.631 137 A CB -1.567 17.465 19.000 0.054 0.000 0.822 137 A HN 0.394 nan 8.150 nan 0.000 0.447 138 G N -0.672 108.126 108.800 -0.004 0.000 2.446 138 G HA2 -0.134 3.818 3.960 -0.014 0.000 0.217 138 G HA3 -0.134 3.818 3.960 -0.014 0.000 0.217 138 G C 1.548 176.469 174.900 0.036 0.000 1.168 138 G CA 1.354 46.462 45.100 0.013 0.000 0.771 138 G HN 0.337 nan 8.290 nan 0.000 0.551 139 V N 1.312 121.185 119.914 -0.069 0.000 2.233 139 V HA -0.177 3.935 4.120 -0.014 0.000 0.247 139 V C 2.951 179.079 176.094 0.056 0.000 1.050 139 V CA 1.789 64.077 62.300 -0.019 0.000 1.010 139 V CB -0.615 31.146 31.823 -0.103 0.000 0.637 139 V HN 0.362 nan 8.190 nan 0.000 0.444 140 L N -0.268 120.983 121.223 0.047 0.000 2.079 140 L HA -0.198 4.134 4.340 -0.014 0.000 0.210 140 L C 2.570 179.503 176.870 0.104 0.000 1.081 140 L CA 2.002 56.871 54.840 0.049 0.000 0.752 140 L CB -1.341 40.729 42.059 0.019 0.000 0.896 140 L HN 0.402 nan 8.230 nan 0.000 0.433 141 T N -0.643 113.987 114.554 0.126 0.000 2.746 141 T HA -0.164 4.178 4.350 -0.014 0.000 0.267 141 T C 1.950 176.748 174.700 0.163 0.000 1.039 141 T CA 1.303 63.499 62.100 0.159 0.000 1.142 141 T CB -0.214 68.767 68.868 0.189 0.000 0.866 141 T HN 0.123 nan 8.240 nan 0.000 0.444 142 V N 1.119 121.148 119.914 0.192 0.000 2.453 142 V HA -0.089 4.023 4.120 -0.014 0.000 0.247 142 V C 2.478 178.662 176.094 0.149 0.000 1.048 142 V CA 1.177 63.590 62.300 0.187 0.000 1.049 142 V CB -0.288 31.725 31.823 0.316 0.000 0.672 142 V HN 0.321 nan 8.190 nan 0.000 0.457 143 V N -0.087 119.927 119.914 0.167 0.000 2.358 143 V HA -0.211 3.901 4.120 -0.014 0.000 0.246 143 V C 2.437 178.617 176.094 0.144 0.000 1.047 143 V CA 1.976 64.387 62.300 0.185 0.000 1.035 143 V CB -0.703 31.229 31.823 0.182 0.000 0.658 143 V HN 0.555 nan 8.190 nan 0.000 0.452 144 L N 0.369 121.667 121.223 0.124 0.000 2.043 144 L HA -0.225 4.107 4.340 -0.014 0.000 0.212 144 L C 2.360 179.271 176.870 0.069 0.000 1.075 144 L CA 2.044 56.952 54.840 0.113 0.000 0.752 144 L CB -0.737 41.407 42.059 0.141 0.000 0.891 144 L HN 0.255 nan 8.230 nan 0.000 0.432 145 K N -1.043 119.386 120.400 0.048 0.000 2.057 145 K HA -0.085 4.227 4.320 -0.014 0.000 0.206 145 K C 2.051 178.655 176.600 0.007 0.000 1.050 145 K CA 1.471 57.755 56.287 -0.005 0.000 0.935 145 K CB -0.249 32.209 32.500 -0.071 0.000 0.715 145 K HN 0.320 nan 8.250 nan 0.000 0.439 146 L N 0.822 122.077 121.223 0.052 0.000 2.056 146 L HA -0.167 4.165 4.340 -0.014 0.000 0.207 146 L C 2.226 179.121 176.870 0.042 0.000 1.078 146 L CA 1.003 55.893 54.840 0.084 0.000 0.749 146 L CB -0.487 41.661 42.059 0.148 0.000 0.901 146 L HN 0.150 nan 8.230 nan 0.000 0.433 147 L N -0.747 120.510 121.223 0.057 0.000 2.127 147 L HA -0.216 4.116 4.340 -0.014 0.000 0.211 147 L C 2.819 179.686 176.870 -0.006 0.000 1.089 147 L CA 0.982 55.843 54.840 0.036 0.000 0.757 147 L CB -0.479 41.617 42.059 0.063 0.000 0.899 147 L HN 0.358 nan 8.230 nan 0.000 0.434 148 Q N -0.224 119.569 119.800 -0.013 0.000 2.062 148 Q HA -0.042 4.290 4.340 -0.014 0.000 0.196 148 Q C 2.350 178.307 176.000 -0.073 0.000 0.967 148 Q CA 1.296 57.076 55.803 -0.038 0.000 0.832 148 Q CB -0.165 28.552 28.738 -0.034 0.000 0.899 148 Q HN 0.504 nan 8.270 nan 0.000 0.442 149 I N 0.057 120.574 120.570 -0.089 0.000 2.099 149 I HA -0.271 3.891 4.170 -0.014 0.000 0.239 149 I C 2.246 178.240 176.117 -0.205 0.000 1.066 149 I CA 1.224 62.428 61.300 -0.160 0.000 1.324 149 I CB -0.344 37.541 38.000 -0.193 0.000 1.037 149 I HN -0.045 nan 8.210 nan 0.000 0.401 150 V N -0.857 118.949 119.914 -0.180 0.000 2.725 150 V HA -0.005 4.107 4.120 -0.014 0.000 0.247 150 V C 0.870 176.888 176.094 -0.126 0.000 1.058 150 V CA 0.341 62.530 62.300 -0.186 0.000 1.080 150 V CB -0.709 31.030 31.823 -0.140 0.000 0.713 150 V HN 0.428 nan 8.190 nan 0.000 0.465 151 R N 0.017 120.466 120.500 -0.085 0.000 3.022 151 R HA -0.145 4.187 4.340 -0.014 0.000 0.248 151 R C -2.406 173.862 176.300 -0.055 0.000 0.874 151 R CA 0.223 56.286 56.100 -0.062 0.000 0.626 151 R CB -1.461 28.797 30.300 -0.069 0.000 1.255 151 R HN 0.451 nan 8.270 nan 0.000 0.496 152 P HA 0.085 nan 4.420 nan 0.000 0.278 152 P C -0.102 177.186 177.300 -0.019 0.000 1.258 152 P CA -0.387 62.699 63.100 -0.023 0.000 0.811 152 P CB 0.726 32.426 31.700 -0.001 0.000 1.063 153 D N 0.415 120.808 120.400 -0.011 0.000 2.149 153 D HA -0.041 4.591 4.640 -0.014 0.000 0.201 153 D C 0.501 176.783 176.300 -0.029 0.000 0.972 153 D CA 1.321 55.313 54.000 -0.013 0.000 0.835 153 D CB 0.415 41.215 40.800 -0.001 0.000 0.966 153 D HN 0.384 nan 8.370 nan 0.000 0.476 154 R N -0.141 120.344 120.500 -0.026 0.000 2.698 154 R HA 0.572 4.904 4.340 -0.014 0.000 0.275 154 R C -1.369 174.829 176.300 -0.170 0.000 1.001 154 R CA -0.612 55.404 56.100 -0.139 0.000 0.896 154 R CB 3.274 33.461 30.300 -0.189 0.000 1.218 154 R HN -0.163 nan 8.270 nan 0.000 0.462 155 V N 3.398 123.106 119.914 -0.343 0.000 2.588 155 V HA 0.591 4.702 4.120 -0.014 0.000 0.304 155 V C -1.618 174.128 176.094 -0.580 0.000 1.042 155 V CA -0.652 61.476 62.300 -0.288 0.000 0.877 155 V CB 1.567 33.349 31.823 -0.068 0.000 0.996 155 V HN 0.583 nan 8.190 nan 0.000 0.425 156 F N 6.912 126.652 119.950 -0.349 0.000 2.426 156 F HA 0.730 5.249 4.527 -0.014 0.000 0.348 156 F C -0.443 175.021 175.800 -0.561 0.000 1.124 156 F CA -0.487 57.341 58.000 -0.287 0.000 1.008 156 F CB 1.544 40.450 39.000 -0.157 0.000 1.139 156 F HN 0.332 nan 8.300 nan 0.000 0.452 157 F N 0.744 120.784 119.950 0.150 0.000 2.565 157 F HA 0.643 5.161 4.527 -0.015 0.000 0.313 157 F C 0.553 176.421 175.800 0.114 0.000 1.091 157 F CA -1.357 56.713 58.000 0.116 0.000 0.915 157 F CB 1.838 40.872 39.000 0.057 0.000 1.208 157 F HN 0.521 nan 8.300 nan 0.000 0.453 158 G N 0.984 109.969 108.800 0.309 0.000 2.503 158 G HA2 0.262 4.214 3.960 -0.014 0.000 0.257 158 G HA3 0.262 4.214 3.960 -0.014 0.000 0.257 158 G C 0.326 175.355 174.900 0.215 0.000 1.214 158 G CA -0.287 44.940 45.100 0.212 0.000 0.839 158 G HN 0.835 nan 8.290 nan 0.000 0.559 159 E N 0.401 120.721 120.200 0.200 0.000 2.299 159 E HA -0.070 4.272 4.350 -0.014 0.000 0.193 159 E C 2.181 178.930 176.600 0.249 0.000 0.998 159 E CA 0.338 56.890 56.400 0.254 0.000 0.851 159 E CB 0.164 30.016 29.700 0.253 0.000 0.795 159 E HN 0.672 nan 8.360 nan 0.000 0.492 160 K N 1.325 121.831 120.400 0.178 0.000 2.071 160 K HA -0.192 4.119 4.320 -0.014 0.000 0.217 160 K C 0.243 176.956 176.600 0.188 0.000 1.054 160 K CA 1.728 58.106 56.287 0.152 0.000 0.937 160 K CB 0.032 32.603 32.500 0.119 0.000 0.719 160 K HN -0.061 nan 8.250 nan 0.000 0.454 161 D N 0.374 120.894 120.400 0.201 0.000 2.563 161 D HA -0.007 4.624 4.640 -0.014 0.000 0.222 161 D C -0.004 176.415 176.300 0.198 0.000 1.145 161 D CA -0.047 54.084 54.000 0.218 0.000 1.001 161 D CB 0.353 41.286 40.800 0.222 0.000 1.049 161 D HN 0.308 nan 8.370 nan 0.000 0.515 162 Y N 1.752 122.107 120.300 0.092 0.000 2.220 162 Y HA -0.202 4.341 4.550 -0.013 0.000 0.291 162 Y C 2.491 178.383 175.900 -0.013 0.000 1.129 162 Y CA 1.593 59.720 58.100 0.045 0.000 1.161 162 Y CB 0.324 38.812 38.460 0.047 0.000 0.997 162 Y HN 0.195 nan 8.280 nan 0.000 0.522 163 Q N 0.254 120.118 119.800 0.106 0.000 2.077 163 Q HA -0.353 3.979 4.340 -0.014 0.000 0.206 163 Q C 2.418 178.218 176.000 -0.333 0.000 0.989 163 Q CA 2.337 58.070 55.803 -0.117 0.000 0.853 163 Q CB -0.305 28.394 28.738 -0.064 0.000 0.907 163 Q HN 0.689 nan 8.270 nan 0.000 0.418 164 Q N -0.137 119.573 119.800 -0.150 0.000 2.045 164 Q HA -0.240 4.092 4.340 -0.014 0.000 0.206 164 Q C 2.171 177.979 176.000 -0.319 0.000 0.991 164 Q CA 1.779 57.487 55.803 -0.158 0.000 0.851 164 Q CB -0.310 28.514 28.738 0.144 0.000 0.911 164 Q HN 0.474 nan 8.270 nan 0.000 0.418 165 L N 0.422 121.459 121.223 -0.310 0.000 2.043 165 L HA -0.178 4.154 4.340 -0.014 0.000 0.212 165 L C 2.259 178.892 176.870 -0.396 0.000 1.075 165 L CA 1.614 56.232 54.840 -0.369 0.000 0.752 165 L CB -0.749 41.135 42.059 -0.292 0.000 0.891 165 L HN 0.173 nan 8.230 nan 0.000 0.432 166 V N -0.451 119.185 119.914 -0.465 0.000 2.287 166 V HA -0.316 3.796 4.120 -0.014 0.000 0.248 166 V C 2.583 178.490 176.094 -0.312 0.000 1.053 166 V CA 2.122 64.192 62.300 -0.384 0.000 1.027 166 V CB -0.531 31.072 31.823 -0.367 0.000 0.646 166 V HN 0.461 nan 8.190 nan 0.000 0.447 167 L N -0.745 120.264 121.223 -0.357 0.000 2.093 167 L HA -0.139 4.193 4.340 -0.014 0.000 0.208 167 L C 2.380 179.078 176.870 -0.286 0.000 1.085 167 L CA 1.171 55.811 54.840 -0.334 0.000 0.755 167 L CB -0.433 41.366 42.059 -0.433 0.000 0.904 167 L HN 0.268 nan 8.230 nan 0.000 0.435 168 I N -0.311 120.069 120.570 -0.316 0.000 2.226 168 I HA -0.275 3.887 4.170 -0.014 0.000 0.245 168 I C 2.632 178.626 176.117 -0.206 0.000 1.100 168 I CA 1.452 62.578 61.300 -0.291 0.000 1.374 168 I CB -0.859 36.852 38.000 -0.483 0.000 1.057 168 I HN 0.340 nan 8.210 nan 0.000 0.413 169 R N 0.592 120.970 120.500 -0.205 0.000 2.096 169 R HA -0.174 4.158 4.340 -0.014 0.000 0.235 169 R C 2.268 178.480 176.300 -0.146 0.000 1.127 169 R CA 1.186 57.197 56.100 -0.148 0.000 0.968 169 R CB -0.269 29.941 30.300 -0.149 0.000 0.861 169 R HN 0.557 nan 8.270 nan 0.000 0.440 170 Q N 0.484 120.176 119.800 -0.181 0.000 2.046 170 Q HA -0.161 4.171 4.340 -0.014 0.000 0.200 170 Q C 2.215 178.072 176.000 -0.238 0.000 0.975 170 Q CA 1.088 56.776 55.803 -0.191 0.000 0.836 170 Q CB -0.235 28.381 28.738 -0.204 0.000 0.896 170 Q HN 0.162 nan 8.270 nan 0.000 0.428 171 L N 0.581 121.647 121.223 -0.261 0.000 1.978 171 L HA -0.235 4.097 4.340 -0.014 0.000 0.218 171 L C 2.195 178.946 176.870 -0.199 0.000 1.075 171 L CA 1.741 56.394 54.840 -0.313 0.000 0.767 171 L CB -0.760 41.187 42.059 -0.187 0.000 0.890 171 L HN 0.006 nan 8.230 nan 0.000 0.434 172 V N 0.018 119.873 119.914 -0.099 0.000 2.287 172 V HA -0.334 3.778 4.120 -0.014 0.000 0.248 172 V C 2.793 178.873 176.094 -0.024 0.000 1.053 172 V CA 1.866 64.149 62.300 -0.028 0.000 1.027 172 V CB -1.371 30.437 31.823 -0.026 0.000 0.646 172 V HN 0.680 nan 8.190 nan 0.000 0.447 173 A N -0.271 122.512 122.820 -0.061 0.000 1.877 173 A HA -0.257 4.055 4.320 -0.014 0.000 0.216 173 A C 1.992 179.554 177.584 -0.037 0.000 1.186 173 A CA 2.202 54.210 52.037 -0.049 0.000 0.620 173 A CB -0.625 18.334 19.000 -0.068 0.000 0.822 173 A HN 0.548 nan 8.150 nan 0.000 0.443 174 D N -1.359 118.981 120.400 -0.100 0.000 2.162 174 D HA -0.004 4.627 4.640 -0.014 0.000 0.203 174 D C 0.950 177.298 176.300 0.079 0.000 0.967 174 D CA 0.850 54.785 54.000 -0.108 0.000 0.840 174 D CB -0.203 40.402 40.800 -0.325 0.000 0.972 174 D HN 0.396 nan 8.370 nan 0.000 0.482 175 F N 0.329 120.267 119.950 -0.021 0.000 2.693 175 F HA 0.162 4.685 4.527 -0.008 0.000 0.303 175 F C 0.236 176.026 175.800 -0.016 0.000 1.097 175 F CA -0.527 57.463 58.000 -0.016 0.000 1.330 175 F CB -1.123 37.868 39.000 -0.014 0.000 1.067 175 F HN -0.131 nan 8.300 nan 0.000 0.565 176 N N 0.030 118.820 118.700 0.149 0.000 2.747 176 N HA -0.220 4.512 4.740 -0.014 0.000 0.249 176 N C -0.593 174.952 175.510 0.059 0.000 1.107 176 N CA 0.130 53.225 53.050 0.075 0.000 0.707 176 N CB -1.781 36.740 38.487 0.057 0.000 1.054 176 N HN 0.179 nan 8.380 nan 0.000 0.555 177 L N -0.030 121.236 121.223 0.072 0.000 2.453 177 L HA 0.117 4.449 4.340 -0.014 0.000 0.272 177 L C 0.811 177.694 176.870 0.023 0.000 1.182 177 L CA 0.220 55.091 54.840 0.052 0.000 0.858 177 L CB 0.312 42.413 42.059 0.069 0.000 1.120 177 L HN 0.108 nan 8.230 nan 0.000 0.474 178 D N 3.075 123.482 120.400 0.012 0.000 2.639 178 D HA 0.368 4.999 4.640 -0.014 0.000 0.233 178 D C -1.034 175.262 176.300 -0.007 0.000 1.161 178 D CA 0.195 54.194 54.000 -0.001 0.000 1.003 178 D CB 0.462 41.258 40.800 -0.006 0.000 1.034 178 D HN 0.172 nan 8.370 nan 0.000 0.514 179 V N 1.118 121.027 119.914 -0.009 0.000 2.950 179 V HA 0.654 4.766 4.120 -0.014 0.000 0.295 179 V C -1.342 174.733 176.094 -0.032 0.000 1.297 179 V CA -0.774 61.514 62.300 -0.019 0.000 0.962 179 V CB 1.860 33.679 31.823 -0.006 0.000 1.081 179 V HN 0.349 nan 8.190 nan 0.000 0.432 180 A N 5.612 128.397 122.820 -0.058 0.000 2.328 180 A HA 0.727 5.038 4.320 -0.014 0.000 0.284 180 A C -0.375 177.136 177.584 -0.122 0.000 1.160 180 A CA -0.316 51.673 52.037 -0.080 0.000 0.818 180 A CB 0.973 19.920 19.000 -0.089 0.000 1.087 180 A HN 1.226 nan 8.150 nan 0.000 0.504 181 V N 3.784 123.647 119.914 -0.085 0.000 2.432 181 V HA 0.290 4.402 4.120 -0.014 0.000 0.271 181 V C -0.018 175.998 176.094 -0.130 0.000 1.046 181 V CA -0.226 62.035 62.300 -0.064 0.000 0.945 181 V CB 1.004 32.830 31.823 0.005 0.000 0.992 181 V HN 0.571 nan 8.190 nan 0.000 0.471 182 V N 4.194 123.953 119.914 -0.258 0.000 2.409 182 V HA 0.657 4.768 4.120 -0.014 0.000 0.291 182 V C 0.685 176.767 176.094 -0.021 0.000 1.020 182 V CA -0.427 61.731 62.300 -0.236 0.000 0.848 182 V CB 1.674 33.185 31.823 -0.521 0.000 0.990 182 V HN 0.936 nan 8.190 nan 0.000 0.430 183 G N 3.647 112.484 108.800 0.062 0.000 2.319 183 G HA2 0.557 4.508 3.960 -0.014 0.000 0.308 183 G HA3 0.557 4.508 3.960 -0.014 0.000 0.308 183 G C -0.798 174.195 174.900 0.156 0.000 1.117 183 G CA -0.323 44.855 45.100 0.130 0.000 0.903 183 G HN 0.531 nan 8.290 nan 0.000 0.436 184 V N 5.290 125.316 119.914 0.186 0.000 2.398 184 V HA 0.304 4.416 4.120 -0.014 0.000 0.286 184 V C -1.860 174.319 176.094 0.140 0.000 1.026 184 V CA -1.672 60.730 62.300 0.170 0.000 0.868 184 V CB 1.921 33.857 31.823 0.188 0.000 0.982 184 V HN 0.587 nan 8.190 nan 0.000 0.443 185 P HA 0.010 nan 4.420 nan 0.000 0.266 185 P C 0.082 177.436 177.300 0.090 0.000 1.186 185 P CA 0.159 63.318 63.100 0.099 0.000 0.767 185 P CB 0.073 31.819 31.700 0.077 0.000 0.820 186 T N 1.772 116.377 114.554 0.084 0.000 2.831 186 T HA 0.092 4.434 4.350 -0.014 0.000 0.291 186 T C 0.413 175.143 174.700 0.050 0.000 0.981 186 T CA -0.228 61.914 62.100 0.069 0.000 1.174 186 T CB -0.260 68.643 68.868 0.059 0.000 0.929 186 T HN 0.066 nan 8.240 nan 0.000 0.532 187 V N 6.177 126.119 119.914 0.047 0.000 2.555 187 V HA 0.243 4.355 4.120 -0.014 0.000 0.286 187 V C 0.773 176.870 176.094 0.006 0.000 1.044 187 V CA -0.109 62.210 62.300 0.031 0.000 1.026 187 V CB 0.113 31.964 31.823 0.046 0.000 0.981 187 V HN 0.753 nan 8.190 nan 0.000 0.480 188 R N 3.371 123.872 120.500 0.001 0.000 2.803 188 R HA 0.539 4.871 4.340 -0.014 0.000 0.276 188 R C -0.526 175.762 176.300 -0.019 0.000 0.978 188 R CA -0.964 55.128 56.100 -0.013 0.000 0.939 188 R CB 1.849 32.148 30.300 -0.003 0.000 1.179 188 R HN 0.630 nan 8.270 nan 0.000 0.472 189 E N 0.677 120.858 120.200 -0.031 0.000 2.416 189 E HA 0.006 4.348 4.350 -0.014 0.000 0.254 189 E C 0.914 177.504 176.600 -0.016 0.000 1.241 189 E CA 0.163 56.546 56.400 -0.028 0.000 0.969 189 E CB 0.466 30.144 29.700 -0.036 0.000 0.999 189 E HN 0.739 nan 8.360 nan 0.000 0.481 190 A N 1.320 124.132 122.820 -0.014 0.000 2.019 190 A HA -0.185 4.126 4.320 -0.014 0.000 0.219 190 A C 1.373 178.952 177.584 -0.009 0.000 1.164 190 A CA 1.876 53.907 52.037 -0.009 0.000 0.644 190 A CB -0.397 18.598 19.000 -0.008 0.000 0.805 190 A HN 0.598 nan 8.150 nan 0.000 0.449 191 D N -2.623 117.770 120.400 -0.012 0.000 2.339 191 D HA 0.291 4.923 4.640 -0.014 0.000 0.217 191 D C 1.151 177.444 176.300 -0.010 0.000 1.050 191 D CA 0.961 54.954 54.000 -0.011 0.000 0.856 191 D CB -0.326 40.466 40.800 -0.013 0.000 0.922 191 D HN 0.714 nan 8.370 nan 0.000 0.518 192 G N 0.178 108.972 108.800 -0.009 0.000 2.232 192 G HA2 -0.265 3.687 3.960 -0.014 0.000 0.226 192 G HA3 -0.265 3.687 3.960 -0.014 0.000 0.226 192 G C 0.049 174.943 174.900 -0.010 0.000 0.996 192 G CA -0.022 45.075 45.100 -0.006 0.000 0.626 192 G HN 0.451 nan 8.290 nan 0.000 0.509 193 L N 2.353 123.566 121.223 -0.017 0.000 2.628 193 L HA 0.575 4.907 4.340 -0.014 0.000 0.274 193 L C 1.125 177.977 176.870 -0.030 0.000 1.209 193 L CA 0.447 55.273 54.840 -0.023 0.000 0.930 193 L CB 0.081 42.122 42.059 -0.030 0.000 1.183 193 L HN 1.056 nan 8.230 nan 0.000 0.492 194 A N 7.111 129.917 122.820 -0.023 0.000 2.524 194 A HA 0.171 4.483 4.320 -0.014 0.000 0.250 194 A C 0.570 178.118 177.584 -0.060 0.000 1.078 194 A CA -0.231 51.793 52.037 -0.022 0.000 0.761 194 A CB -0.319 18.682 19.000 0.001 0.000 1.012 194 A HN 0.844 nan 8.150 nan 0.000 0.500 195 M N 2.469 122.010 119.600 -0.099 0.000 2.249 195 M HA 0.244 4.716 4.480 -0.014 0.000 0.340 195 M C 0.605 176.733 176.300 -0.288 0.000 1.166 195 M CA 1.020 56.176 55.300 -0.240 0.000 1.115 195 M CB 0.475 32.876 32.600 -0.331 0.000 1.606 195 M HN 0.908 nan 8.290 nan 0.000 0.448 196 S N 0.596 116.076 115.700 -0.365 0.000 2.586 196 S HA 0.245 4.707 4.470 -0.014 0.000 0.277 196 S C 0.467 175.006 174.600 -0.102 0.000 1.131 196 S CA -0.317 57.806 58.200 -0.129 0.000 0.848 196 S CB 0.911 64.107 63.200 -0.007 0.000 1.091 196 S HN 0.770 nan 8.310 nan 0.000 0.453 197 S N 2.919 118.678 115.700 0.098 0.000 2.453 197 S HA -0.015 4.447 4.470 -0.014 0.000 0.231 197 S C 1.594 176.133 174.600 -0.102 0.000 1.005 197 S CA 0.476 58.711 58.200 0.059 0.000 0.949 197 S CB -0.433 62.861 63.200 0.157 0.000 0.774 197 S HN 0.742 nan 8.310 nan 0.000 0.510 198 R N 1.848 122.342 120.500 -0.011 0.000 2.152 198 R HA 0.066 4.398 4.340 -0.014 0.000 0.232 198 R C 1.516 177.758 176.300 -0.097 0.000 1.117 198 R CA 1.135 57.245 56.100 0.016 0.000 0.981 198 R CB -0.509 29.899 30.300 0.180 0.000 0.870 198 R HN 0.381 nan 8.270 nan 0.000 0.451 199 N N 1.336 119.977 118.700 -0.098 0.000 2.334 199 N HA -0.204 4.527 4.740 -0.014 0.000 0.187 199 N C 1.578 177.016 175.510 -0.120 0.000 1.016 199 N CA 1.356 54.355 53.050 -0.085 0.000 0.879 199 N CB -0.249 38.184 38.487 -0.090 0.000 0.965 199 N HN 0.473 nan 8.380 nan 0.000 0.438 200 R N -0.583 119.765 120.500 -0.253 0.000 2.193 200 R HA -0.015 4.317 4.340 -0.014 0.000 0.213 200 R C 0.985 177.140 176.300 -0.241 0.000 1.055 200 R CA 0.765 56.701 56.100 -0.272 0.000 0.995 200 R CB -0.578 29.516 30.300 -0.342 0.000 0.893 200 R HN 0.185 nan 8.270 nan 0.000 0.459 201 Y N 1.807 122.107 120.300 -0.000 0.000 2.509 201 Y HA 0.125 4.667 4.550 -0.014 0.000 0.293 201 Y C 0.811 176.707 175.900 -0.006 0.000 1.133 201 Y CA -0.227 57.871 58.100 -0.002 0.000 1.283 201 Y CB -0.307 38.152 38.460 -0.002 0.000 1.001 201 Y HN -0.073 nan 8.280 nan 0.000 0.555 202 L N 2.308 123.589 121.223 0.096 0.000 2.410 202 L HA 0.112 4.444 4.340 -0.014 0.000 0.273 202 L C 0.470 177.363 176.870 0.038 0.000 1.144 202 L CA -0.671 54.205 54.840 0.059 0.000 0.863 202 L CB 0.068 42.145 42.059 0.029 0.000 1.140 202 L HN 0.188 nan 8.230 nan 0.000 0.463 203 D N 4.004 124.425 120.400 0.036 0.000 2.372 203 D HA 0.070 4.702 4.640 -0.014 0.000 0.243 203 D C -1.986 174.321 176.300 0.012 0.000 1.297 203 D CA -1.403 52.611 54.000 0.023 0.000 0.958 203 D CB 0.162 40.974 40.800 0.020 0.000 1.114 203 D HN 0.181 nan 8.370 nan 0.000 0.496 204 P HA 0.058 nan 4.420 nan 0.000 0.222 204 P C 1.022 178.323 177.300 0.001 0.000 1.153 204 P CA 1.895 64.997 63.100 0.002 0.000 0.798 204 P CB -0.029 31.672 31.700 0.001 0.000 0.796 205 A N -0.155 122.667 122.820 0.002 0.000 1.872 205 A HA -0.213 4.098 4.320 -0.014 0.000 0.214 205 A C 2.206 179.790 177.584 0.000 0.000 1.187 205 A CA 1.373 53.411 52.037 0.001 0.000 0.614 205 A CB -1.242 17.759 19.000 0.001 0.000 0.826 205 A HN 0.142 nan 8.150 nan 0.000 0.442 206 Q N -1.209 118.593 119.800 0.003 0.000 2.170 206 Q HA -0.186 4.146 4.340 -0.014 0.000 0.203 206 Q C 2.285 178.286 176.000 0.001 0.000 0.976 206 Q CA 1.578 57.383 55.803 0.004 0.000 0.858 206 Q CB -0.114 28.631 28.738 0.012 0.000 0.907 206 Q HN 0.537 nan 8.270 nan 0.000 0.433 207 R N 0.715 121.216 120.500 0.000 0.000 2.093 207 R HA 0.009 4.341 4.340 -0.014 0.000 0.224 207 R C 1.861 178.156 176.300 -0.008 0.000 1.101 207 R CA 1.401 57.498 56.100 -0.005 0.000 0.979 207 R CB -0.573 29.723 30.300 -0.007 0.000 0.877 207 R HN 0.196 nan 8.270 nan 0.000 0.441 208 A N 0.273 123.089 122.820 -0.006 0.000 1.902 208 A HA 0.021 4.333 4.320 -0.014 0.000 0.217 208 A C 2.295 179.874 177.584 -0.008 0.000 1.181 208 A CA 1.654 53.686 52.037 -0.007 0.000 0.623 208 A CB -0.916 18.080 19.000 -0.006 0.000 0.818 208 A HN 0.450 nan 8.150 nan 0.000 0.443 209 A N -0.495 122.321 122.820 -0.007 0.000 2.016 209 A HA 0.354 4.665 4.320 -0.014 0.000 0.217 209 A C 2.349 179.927 177.584 -0.011 0.000 1.162 209 A CA 1.422 53.454 52.037 -0.008 0.000 0.662 209 A CB -0.724 18.272 19.000 -0.007 0.000 0.812 209 A HN 0.967 nan 8.150 nan 0.000 0.450 210 A N -0.451 122.363 122.820 -0.011 0.000 2.019 210 A HA -0.033 4.279 4.320 -0.014 0.000 0.219 210 A C 2.154 179.729 177.584 -0.015 0.000 1.164 210 A CA 1.490 53.519 52.037 -0.013 0.000 0.644 210 A CB -0.977 18.016 19.000 -0.012 0.000 0.805 210 A HN 0.784 nan 8.150 nan 0.000 0.449 211 V N -0.123 119.783 119.914 -0.013 0.000 2.660 211 V HA -0.237 3.875 4.120 -0.014 0.000 0.257 211 V C 2.576 178.663 176.094 -0.012 0.000 1.088 211 V CA 2.109 64.401 62.300 -0.013 0.000 1.106 211 V CB -0.742 31.074 31.823 -0.012 0.000 0.686 211 V HN 0.610 nan 8.190 nan 0.000 0.481 212 A N -0.655 122.157 122.820 -0.013 0.000 2.015 212 A HA -0.074 4.238 4.320 -0.014 0.000 0.219 212 A C 1.985 179.561 177.584 -0.014 0.000 1.163 212 A CA 1.729 53.758 52.037 -0.012 0.000 0.646 212 A CB -0.411 18.581 19.000 -0.013 0.000 0.806 212 A HN 0.547 nan 8.150 nan 0.000 0.448 213 L N 0.482 121.694 121.223 -0.018 0.000 2.005 213 L HA -0.166 4.166 4.340 -0.014 0.000 0.207 213 L C 3.048 179.911 176.870 -0.012 0.000 1.072 213 L CA 2.263 57.091 54.840 -0.021 0.000 0.744 213 L CB -0.766 41.276 42.059 -0.028 0.000 0.895 213 L HN 0.530 nan 8.230 nan 0.000 0.433 214 S N -0.403 115.292 115.700 -0.008 0.000 2.368 214 S HA -0.180 4.282 4.470 -0.014 0.000 0.225 214 S C 2.196 176.799 174.600 0.004 0.000 1.030 214 S CA 0.827 59.027 58.200 -0.001 0.000 0.999 214 S CB -0.910 62.289 63.200 -0.000 0.000 0.844 214 S HN 0.323 nan 8.310 nan 0.000 0.459 215 A N 2.448 125.268 122.820 -0.000 0.000 1.892 215 A HA 0.119 4.430 4.320 -0.014 0.000 0.218 215 A C 2.570 180.158 177.584 0.007 0.000 1.188 215 A CA 2.192 54.229 52.037 0.001 0.000 0.631 215 A CB -1.578 17.419 19.000 -0.005 0.000 0.822 215 A HN 0.963 nan 8.150 nan 0.000 0.447 216 A N -0.819 122.003 122.820 0.003 0.000 1.969 216 A HA 0.071 4.382 4.320 -0.014 0.000 0.218 216 A C 2.139 179.731 177.584 0.013 0.000 1.169 216 A CA 1.365 53.405 52.037 0.006 0.000 0.635 216 A CB -0.422 18.577 19.000 -0.002 0.000 0.810 216 A HN 0.477 nan 8.150 nan 0.000 0.445 217 L N -0.360 120.870 121.223 0.012 0.000 2.162 217 L HA -0.093 4.239 4.340 -0.014 0.000 0.205 217 L C 2.944 179.833 176.870 0.032 0.000 1.086 217 L CA 1.720 56.567 54.840 0.012 0.000 0.778 217 L CB -0.727 41.333 42.059 0.001 0.000 0.928 217 L HN 0.642 nan 8.230 nan 0.000 0.446 218 T N -2.766 111.820 114.554 0.053 0.000 2.896 218 T HA 0.002 4.343 4.350 -0.014 0.000 0.263 218 T C 2.013 176.818 174.700 0.176 0.000 1.050 218 T CA 0.716 62.889 62.100 0.121 0.000 1.140 218 T CB -0.257 68.673 68.868 0.102 0.000 0.877 218 T HN 0.232 nan 8.240 nan 0.000 0.457 219 A N 2.416 125.288 122.820 0.087 0.000 1.873 219 A HA 0.110 4.421 4.320 -0.014 0.000 0.218 219 A C 2.859 180.495 177.584 0.087 0.000 1.193 219 A CA 2.499 54.581 52.037 0.076 0.000 0.629 219 A CB -1.585 17.434 19.000 0.033 0.000 0.826 219 A HN 0.783 nan 8.150 nan 0.000 0.447 220 A N -0.316 122.536 122.820 0.053 0.000 1.883 220 A HA 0.102 4.414 4.320 -0.014 0.000 0.217 220 A C 2.552 180.146 177.584 0.018 0.000 1.186 220 A CA 2.484 54.539 52.037 0.030 0.000 0.624 220 A CB -1.209 17.799 19.000 0.014 0.000 0.822 220 A HN 1.283 nan 8.150 nan 0.000 0.444 221 A N -1.113 121.710 122.820 0.006 0.000 1.986 221 A HA -0.219 4.093 4.320 -0.014 0.000 0.220 221 A C 1.919 179.399 177.584 -0.174 0.000 1.171 221 A CA 2.140 54.126 52.037 -0.084 0.000 0.640 221 A CB -0.799 18.134 19.000 -0.111 0.000 0.811 221 A HN 0.732 nan 8.150 nan 0.000 0.451 222 H N -1.534 117.532 119.070 -0.006 0.000 2.497 222 H HA 0.365 4.913 4.556 -0.014 0.000 0.282 222 H C 2.191 177.517 175.328 -0.004 0.000 1.003 222 H CA 0.786 56.831 56.048 -0.004 0.000 1.307 222 H CB 0.094 29.853 29.762 -0.004 0.000 1.437 222 H HN 0.500 nan 8.280 nan 0.000 0.544 223 A N 0.609 123.482 122.820 0.088 0.000 2.206 223 A HA 0.169 4.481 4.320 -0.014 0.000 0.211 223 A C 2.220 179.816 177.584 0.019 0.000 1.158 223 A CA 0.883 52.949 52.037 0.048 0.000 0.761 223 A CB -0.507 18.515 19.000 0.037 0.000 0.801 223 A HN 0.426 nan 8.150 nan 0.000 0.473 224 A N 0.001 122.820 122.820 -0.001 0.000 2.119 224 A HA 0.017 4.329 4.320 -0.014 0.000 0.216 224 A C 2.275 179.851 177.584 -0.014 0.000 1.152 224 A CA 1.825 53.853 52.037 -0.015 0.000 0.708 224 A CB -1.147 17.832 19.000 -0.035 0.000 0.805 224 A HN 0.703 nan 8.150 nan 0.000 0.460 225 T N -1.997 112.551 114.554 -0.009 0.000 2.778 225 T HA -0.070 4.272 4.350 -0.014 0.000 0.269 225 T C 1.655 176.356 174.700 0.001 0.000 1.050 225 T CA 1.514 63.611 62.100 -0.004 0.000 1.137 225 T CB -0.504 68.367 68.868 0.004 0.000 0.860 225 T HN 0.595 nan 8.240 nan 0.000 0.468 226 A N 1.188 124.011 122.820 0.005 0.000 2.235 226 A HA 0.585 4.897 4.320 -0.014 0.000 0.208 226 A C 1.390 178.975 177.584 0.002 0.000 1.172 226 A CA 0.469 52.509 52.037 0.005 0.000 0.786 226 A CB -1.177 17.828 19.000 0.008 0.000 0.804 226 A HN 1.514 nan 8.150 nan 0.000 0.479 227 G N -2.719 106.080 108.800 -0.001 0.000 2.655 227 G HA2 0.242 4.194 3.960 -0.014 0.000 0.680 227 G HA3 0.242 4.194 3.960 -0.014 0.000 0.680 227 G C 0.765 175.663 174.900 -0.003 0.000 1.302 227 G CA -0.207 44.891 45.100 -0.003 0.000 0.872 227 G HN 1.254 nan 8.290 nan 0.000 0.540 228 A N -1.040 121.778 122.820 -0.003 0.000 1.929 228 A HA 0.086 4.398 4.320 -0.014 0.000 0.216 228 A C 2.271 179.855 177.584 0.001 0.000 1.176 228 A CA 2.607 54.642 52.037 -0.003 0.000 0.628 228 A CB -0.382 18.616 19.000 -0.003 0.000 0.816 228 A HN 1.110 nan 8.150 nan 0.000 0.444 229 Q N -0.073 119.728 119.800 0.002 0.000 2.079 229 Q HA 0.007 4.338 4.340 -0.014 0.000 0.200 229 Q C 2.104 178.107 176.000 0.006 0.000 0.974 229 Q CA 1.987 57.793 55.803 0.004 0.000 0.840 229 Q CB -0.624 28.117 28.738 0.004 0.000 0.898 229 Q HN 0.553 nan 8.270 nan 0.000 0.430 230 A N 0.230 123.053 122.820 0.005 0.000 1.902 230 A HA -0.094 4.218 4.320 -0.014 0.000 0.217 230 A C 2.265 179.855 177.584 0.009 0.000 1.181 230 A CA 1.936 53.977 52.037 0.008 0.000 0.623 230 A CB -1.184 17.821 19.000 0.008 0.000 0.818 230 A HN 0.484 nan 8.150 nan 0.000 0.443 231 A N -0.190 122.634 122.820 0.007 0.000 1.865 231 A HA -0.115 4.196 4.320 -0.014 0.000 0.217 231 A C 2.204 179.793 177.584 0.009 0.000 1.191 231 A CA 1.646 53.687 52.037 0.007 0.000 0.623 231 A CB -0.748 18.252 19.000 -0.001 0.000 0.826 231 A HN 0.474 nan 8.150 nan 0.000 0.444 232 L N -0.643 120.585 121.223 0.008 0.000 2.042 232 L HA -0.223 4.109 4.340 -0.014 0.000 0.210 232 L C 2.143 179.020 176.870 0.011 0.000 1.076 232 L CA 1.653 56.499 54.840 0.011 0.000 0.749 232 L CB -0.587 41.479 42.059 0.012 0.000 0.893 232 L HN 0.325 nan 8.230 nan 0.000 0.432 233 D N -0.309 120.097 120.400 0.010 0.000 2.144 233 D HA -0.111 4.521 4.640 -0.014 0.000 0.200 233 D C 2.187 178.492 176.300 0.009 0.000 0.978 233 D CA 1.302 55.308 54.000 0.009 0.000 0.833 233 D CB -0.010 40.794 40.800 0.008 0.000 0.961 233 D HN 0.310 nan 8.370 nan 0.000 0.470 234 A N 0.880 123.707 122.820 0.011 0.000 1.898 234 A HA 0.019 4.331 4.320 -0.014 0.000 0.216 234 A C 2.290 179.881 177.584 0.011 0.000 1.181 234 A CA 1.933 53.978 52.037 0.013 0.000 0.620 234 A CB -0.728 18.284 19.000 0.019 0.000 0.819 234 A HN 0.213 nan 8.150 nan 0.000 0.442 235 A N -0.080 122.747 122.820 0.012 0.000 1.908 235 A HA -0.192 4.119 4.320 -0.014 0.000 0.218 235 A C 2.197 179.785 177.584 0.005 0.000 1.181 235 A CA 2.239 54.281 52.037 0.009 0.000 0.627 235 A CB -0.441 18.565 19.000 0.010 0.000 0.818 235 A HN 0.457 nan 8.150 nan 0.000 0.445 236 R N 0.072 120.576 120.500 0.007 0.000 2.092 236 R HA 0.047 4.379 4.340 -0.014 0.000 0.231 236 R C 2.118 178.419 176.300 0.003 0.000 1.119 236 R CA 1.753 57.856 56.100 0.005 0.000 0.970 236 R CB -0.860 29.445 30.300 0.008 0.000 0.864 236 R HN 0.388 nan 8.270 nan 0.000 0.440 237 A N -0.216 122.606 122.820 0.004 0.000 1.908 237 A HA -0.110 4.201 4.320 -0.014 0.000 0.218 237 A C 2.293 179.877 177.584 -0.000 0.000 1.181 237 A CA 1.838 53.876 52.037 0.002 0.000 0.627 237 A CB -0.769 18.233 19.000 0.003 0.000 0.818 237 A HN 0.180 nan 8.150 nan 0.000 0.445 238 V N 0.065 119.979 119.914 0.000 0.000 2.295 238 V HA -0.255 3.857 4.120 -0.014 0.000 0.246 238 V C 2.583 178.674 176.094 -0.005 0.000 1.049 238 V CA 1.972 64.270 62.300 -0.002 0.000 1.024 238 V CB -0.817 31.005 31.823 -0.001 0.000 0.648 238 V HN 0.569 nan 8.190 nan 0.000 0.447 239 L N -0.163 121.056 121.223 -0.006 0.000 2.042 239 L HA -0.221 4.110 4.340 -0.014 0.000 0.210 239 L C 2.308 179.173 176.870 -0.008 0.000 1.076 239 L CA 1.679 56.513 54.840 -0.010 0.000 0.749 239 L CB -0.864 41.187 42.059 -0.013 0.000 0.893 239 L HN 0.303 nan 8.230 nan 0.000 0.432 240 D N 0.181 120.578 120.400 -0.005 0.000 2.271 240 D HA -0.163 4.469 4.640 -0.014 0.000 0.207 240 D C 1.866 178.164 176.300 -0.004 0.000 0.983 240 D CA 1.357 55.355 54.000 -0.004 0.000 0.878 240 D CB 0.019 40.819 40.800 -0.002 0.000 0.920 240 D HN 0.371 nan 8.370 nan 0.000 0.479 241 A N -0.522 122.296 122.820 -0.005 0.000 2.275 241 A HA 0.519 4.831 4.320 -0.014 0.000 0.212 241 A C 0.881 178.461 177.584 -0.006 0.000 1.201 241 A CA 0.212 52.246 52.037 -0.005 0.000 0.843 241 A CB 0.241 19.238 19.000 -0.005 0.000 0.873 241 A HN 0.130 nan 8.150 nan 0.000 0.492 242 A N 1.625 124.441 122.820 -0.007 0.000 2.304 242 A HA 0.677 4.988 4.320 -0.014 0.000 0.323 242 A C -2.624 174.955 177.584 -0.008 0.000 1.195 242 A CA -1.625 50.407 52.037 -0.008 0.000 0.826 242 A CB 0.629 19.623 19.000 -0.010 0.000 1.184 242 A HN 0.220 nan 8.150 nan 0.000 0.496 243 P HA 0.420 nan 4.420 nan 0.000 0.282 243 P C 0.667 177.963 177.300 -0.007 0.000 1.249 243 P CA 0.845 63.942 63.100 -0.006 0.000 0.806 243 P CB 1.327 33.024 31.700 -0.005 0.000 0.984 244 G N 0.916 109.712 108.800 -0.007 0.000 2.153 244 G HA2 -0.177 3.775 3.960 -0.014 0.000 0.252 244 G HA3 -0.177 3.775 3.960 -0.014 0.000 0.252 244 G C -0.174 174.719 174.900 -0.010 0.000 0.994 244 G CA 0.010 45.106 45.100 -0.007 0.000 0.698 244 G HN 0.533 nan 8.290 nan 0.000 0.521 245 V N 0.764 120.670 119.914 -0.013 0.000 2.293 245 V HA 0.716 4.828 4.120 -0.014 0.000 0.275 245 V C 0.620 176.701 176.094 -0.022 0.000 1.021 245 V CA -0.347 61.942 62.300 -0.018 0.000 0.815 245 V CB 1.242 33.053 31.823 -0.020 0.000 1.025 245 V HN 1.034 nan 8.190 nan 0.000 0.448 246 A N 5.266 128.071 122.820 -0.025 0.000 2.279 246 A HA 0.630 4.942 4.320 -0.014 0.000 0.306 246 A C -0.137 177.423 177.584 -0.039 0.000 1.300 246 A CA -0.318 51.704 52.037 -0.025 0.000 0.925 246 A CB 0.487 19.475 19.000 -0.019 0.000 1.152 246 A HN 0.611 nan 8.150 nan 0.000 0.544 247 V N 4.148 124.039 119.914 -0.037 0.000 2.405 247 V HA 0.057 4.169 4.120 -0.014 0.000 0.264 247 V C 0.483 176.548 176.094 -0.048 0.000 1.048 247 V CA 0.062 62.327 62.300 -0.057 0.000 0.966 247 V CB 0.651 32.449 31.823 -0.041 0.000 1.015 247 V HN 0.932 nan 8.190 nan 0.000 0.477 248 D N 3.357 123.701 120.400 -0.094 0.000 2.162 248 D HA 0.053 4.685 4.640 -0.014 0.000 0.203 248 D C 0.051 176.402 176.300 0.084 0.000 0.967 248 D CA 1.610 55.593 54.000 -0.028 0.000 0.840 248 D CB 0.179 40.954 40.800 -0.041 0.000 0.972 248 D HN 0.742 nan 8.370 nan 0.000 0.482 249 Y N -2.027 118.282 120.300 0.015 0.000 2.604 249 Y HA 0.541 5.082 4.550 -0.014 0.000 0.331 249 Y C -1.855 174.053 175.900 0.013 0.000 1.158 249 Y CA -1.684 56.425 58.100 0.016 0.000 1.056 249 Y CB 0.892 39.366 38.460 0.022 0.000 1.330 249 Y HN -0.225 nan 8.280 nan 0.000 0.457 250 L N 2.103 123.461 121.223 0.225 0.000 2.446 250 L HA 0.699 5.031 4.340 -0.014 0.000 0.268 250 L C -1.525 175.445 176.870 0.167 0.000 0.975 250 L CA -0.235 54.697 54.840 0.153 0.000 0.848 250 L CB 1.896 43.990 42.059 0.058 0.000 1.225 250 L HN 0.845 nan 8.230 nan 0.000 0.410 251 E N 3.970 124.281 120.200 0.186 0.000 2.308 251 E HA 0.425 4.767 4.350 -0.014 0.000 0.275 251 E C -1.834 174.798 176.600 0.054 0.000 0.890 251 E CA -0.962 55.497 56.400 0.098 0.000 0.754 251 E CB 2.824 32.559 29.700 0.058 0.000 1.207 251 E HN 0.499 nan 8.360 nan 0.000 0.426 252 L N 3.715 124.952 121.223 0.023 0.000 2.272 252 L HA 0.455 4.786 4.340 -0.014 0.000 0.289 252 L C -0.829 176.038 176.870 -0.005 0.000 1.032 252 L CA -0.072 54.770 54.840 0.003 0.000 0.810 252 L CB 0.425 42.484 42.059 -0.000 0.000 1.205 252 L HN 0.447 nan 8.230 nan 0.000 0.422 253 R N 1.928 122.421 120.500 -0.011 0.000 2.905 253 R HA 0.429 4.760 4.340 -0.014 0.000 0.260 253 R C -1.005 175.293 176.300 -0.004 0.000 1.086 253 R CA -0.844 55.252 56.100 -0.007 0.000 0.978 253 R CB 1.085 31.384 30.300 -0.000 0.000 1.215 253 R HN 0.789 nan 8.270 nan 0.000 0.480 254 D N -0.827 119.574 120.400 0.003 0.000 2.384 254 D HA 0.048 4.679 4.640 -0.014 0.000 0.244 254 D C 1.519 177.842 176.300 0.038 0.000 1.251 254 D CA -0.456 53.550 54.000 0.010 0.000 0.961 254 D CB 0.434 41.237 40.800 0.005 0.000 1.116 254 D HN 0.565 nan 8.370 nan 0.000 0.484 255 I N -3.380 117.221 120.570 0.052 0.000 2.454 255 I HA 0.096 4.258 4.170 -0.014 0.000 0.254 255 I C 1.698 177.911 176.117 0.160 0.000 1.156 255 I CA 1.227 62.600 61.300 0.122 0.000 1.433 255 I CB -0.541 37.522 38.000 0.104 0.000 1.082 255 I HN 0.418 nan 8.210 nan 0.000 0.432 256 G N 0.676 109.515 108.800 0.065 0.000 3.233 256 G HA2 0.348 4.300 3.960 -0.014 0.000 0.227 256 G HA3 0.348 4.300 3.960 -0.014 0.000 0.227 256 G C 0.954 175.859 174.900 0.009 0.000 1.175 256 G CA -0.122 44.987 45.100 0.016 0.000 0.781 256 G HN 0.497 nan 8.290 nan 0.000 0.542 257 L N -1.845 119.409 121.223 0.051 0.000 4.759 257 L HA -0.172 4.160 4.340 -0.014 0.000 0.419 257 L C 1.672 178.534 176.870 -0.014 0.000 1.093 257 L CA -0.027 54.828 54.840 0.025 0.000 1.037 257 L CB -1.846 40.223 42.059 0.016 0.000 2.095 257 L HN 0.367 nan 8.230 nan 0.000 0.739 258 G N 0.023 108.814 108.800 -0.015 0.000 2.611 258 G HA2 0.434 4.385 3.960 -0.014 0.000 0.273 258 G HA3 0.434 4.385 3.960 -0.014 0.000 0.273 258 G C -2.369 172.522 174.900 -0.015 0.000 1.305 258 G CA -0.580 44.508 45.100 -0.020 0.000 1.010 258 G HN 0.014 nan 8.290 nan 0.000 0.509 259 P HA 0.155 nan 4.420 nan 0.000 0.272 259 P C -0.038 177.256 177.300 -0.010 0.000 1.223 259 P CA -0.578 62.514 63.100 -0.013 0.000 0.784 259 P CB 0.519 32.211 31.700 -0.013 0.000 0.923 260 M N 4.564 124.159 119.600 -0.009 0.000 2.303 260 M HA 0.154 4.626 4.480 -0.014 0.000 0.350 260 M C -2.121 174.175 176.300 -0.007 0.000 1.518 260 M CA -2.028 53.267 55.300 -0.007 0.000 1.070 260 M CB -0.871 31.724 32.600 -0.007 0.000 1.910 260 M HN 0.189 nan 8.290 nan 0.000 0.458 261 P HA 0.108 nan 4.420 nan 0.000 0.274 261 P C 0.538 177.835 177.300 -0.006 0.000 1.237 261 P CA -0.293 62.803 63.100 -0.006 0.000 0.793 261 P CB 0.772 32.469 31.700 -0.006 0.000 0.977 262 L N 0.031 121.250 121.223 -0.006 0.000 2.046 262 L HA -0.101 4.231 4.340 -0.014 0.000 0.208 262 L C 1.378 178.244 176.870 -0.006 0.000 1.077 262 L CA 1.406 56.243 54.840 -0.005 0.000 0.747 262 L CB -0.423 41.633 42.059 -0.004 0.000 0.896 262 L HN 0.480 nan 8.230 nan 0.000 0.432 263 N N -0.967 117.729 118.700 -0.006 0.000 2.619 263 N HA 0.600 5.332 4.740 -0.014 0.000 0.294 263 N C -0.066 175.439 175.510 -0.008 0.000 1.279 263 N CA 0.263 53.308 53.050 -0.007 0.000 0.867 263 N CB 1.731 40.214 38.487 -0.006 0.000 1.329 263 N HN 0.092 nan 8.380 nan 0.000 0.557 264 G N -0.282 108.512 108.800 -0.010 0.000 2.498 264 G HA2 -0.163 3.789 3.960 -0.014 0.000 0.651 264 G HA3 -0.163 3.789 3.960 -0.014 0.000 0.651 264 G C -1.047 173.846 174.900 -0.012 0.000 1.284 264 G CA -0.832 44.262 45.100 -0.009 0.000 0.950 264 G HN 0.485 nan 8.290 nan 0.000 0.511 265 S N 0.058 115.752 115.700 -0.010 0.000 2.562 265 S HA 0.608 5.070 4.470 -0.014 0.000 0.281 265 S C 0.911 175.504 174.600 -0.013 0.000 1.333 265 S CA 0.766 58.959 58.200 -0.012 0.000 1.052 265 S CB 1.081 64.278 63.200 -0.003 0.000 0.884 265 S HN 1.768 nan 8.310 nan 0.000 0.506 266 G N 1.230 110.014 108.800 -0.025 0.000 2.921 266 G HA2 0.725 4.677 3.960 -0.014 0.000 0.291 266 G HA3 0.725 4.677 3.960 -0.014 0.000 0.291 266 G C -1.476 173.386 174.900 -0.064 0.000 1.370 266 G CA -0.789 44.292 45.100 -0.031 0.000 0.847 266 G HN 0.535 nan 8.290 nan 0.000 0.532 267 R N -1.187 119.263 120.500 -0.083 0.000 2.564 267 R HA 0.631 4.963 4.340 -0.014 0.000 0.284 267 R C -1.900 174.334 176.300 -0.110 0.000 1.031 267 R CA -0.631 55.368 56.100 -0.168 0.000 0.904 267 R CB 1.736 31.834 30.300 -0.338 0.000 1.199 267 R HN 0.538 nan 8.270 nan 0.000 0.443 268 L N 5.218 126.380 121.223 -0.102 0.000 2.305 268 L HA 0.628 4.960 4.340 -0.014 0.000 0.284 268 L C -1.779 175.077 176.870 -0.023 0.000 1.013 268 L CA -0.350 54.467 54.840 -0.039 0.000 0.819 268 L CB 1.284 43.328 42.059 -0.025 0.000 1.227 268 L HN 0.617 nan 8.230 nan 0.000 0.417 269 L N 5.755 127.009 121.223 0.052 0.000 2.342 269 L HA 0.819 5.151 4.340 -0.014 0.000 0.271 269 L C -0.594 176.391 176.870 0.192 0.000 1.008 269 L CA -0.761 54.162 54.840 0.139 0.000 0.818 269 L CB 1.929 44.136 42.059 0.246 0.000 1.296 269 L HN 0.401 nan 8.230 nan 0.000 0.427 270 V N 1.194 121.149 119.914 0.068 0.000 2.841 270 V HA 0.957 5.069 4.120 -0.014 0.000 0.310 270 V C -1.234 174.623 176.094 -0.394 0.000 1.090 270 V CA -0.204 62.007 62.300 -0.148 0.000 0.930 270 V CB 2.003 33.776 31.823 -0.083 0.000 1.014 270 V HN 0.939 nan 8.190 nan 0.000 0.425 271 A N 4.647 127.017 122.820 -0.751 0.000 2.449 271 A HA 1.066 5.378 4.320 -0.014 0.000 0.302 271 A C -0.575 176.795 177.584 -0.357 0.000 1.048 271 A CA -0.006 51.678 52.037 -0.588 0.000 0.708 271 A CB 1.925 20.397 19.000 -0.880 0.000 1.274 271 A HN 2.214 nan 8.150 nan 0.000 0.410 272 A N 1.584 124.287 122.820 -0.194 0.000 2.594 272 A HA 0.816 5.128 4.320 -0.014 0.000 0.295 272 A C -0.837 176.704 177.584 -0.071 0.000 1.071 272 A CA -0.675 51.290 52.037 -0.120 0.000 0.685 272 A CB 1.264 20.207 19.000 -0.095 0.000 1.285 272 A HN 0.790 nan 8.150 nan 0.000 0.405 273 R N 0.226 120.696 120.500 -0.050 0.000 2.338 273 R HA 0.611 4.942 4.340 -0.014 0.000 0.317 273 R C -1.667 174.620 176.300 -0.022 0.000 0.968 273 R CA -0.501 55.580 56.100 -0.032 0.000 0.849 273 R CB 1.275 31.559 30.300 -0.027 0.000 1.128 273 R HN 0.474 nan 8.270 nan 0.000 0.448 274 L N 3.290 124.505 121.223 -0.013 0.000 2.353 274 L HA 0.385 4.717 4.340 -0.014 0.000 0.270 274 L C 0.980 177.849 176.870 -0.002 0.000 1.003 274 L CA 0.184 55.020 54.840 -0.006 0.000 0.862 274 L CB 1.551 43.609 42.059 -0.001 0.000 1.221 274 L HN 0.937 nan 8.230 nan 0.000 0.430 275 G N 2.508 111.304 108.800 -0.006 0.000 2.620 275 G HA2 -0.436 3.516 3.960 -0.014 0.000 0.315 275 G HA3 -0.436 3.516 3.960 -0.014 0.000 0.315 275 G C 0.895 175.785 174.900 -0.016 0.000 1.179 275 G CA 0.909 46.004 45.100 -0.009 0.000 0.971 275 G HN 0.695 nan 8.290 nan 0.000 0.544 276 T N -2.009 112.531 114.554 -0.022 0.000 3.060 276 T HA 0.437 4.779 4.350 -0.014 0.000 0.249 276 T C 0.896 175.575 174.700 -0.035 0.000 1.079 276 T CA 1.498 63.575 62.100 -0.039 0.000 1.013 276 T CB 0.169 68.997 68.868 -0.066 0.000 0.975 276 T HN 0.769 nan 8.240 nan 0.000 0.518 277 T N 2.695 117.245 114.554 -0.007 0.000 2.744 277 T HA 0.466 4.808 4.350 -0.014 0.000 0.291 277 T C -0.357 174.350 174.700 0.011 0.000 0.957 277 T CA -0.635 61.478 62.100 0.022 0.000 1.002 277 T CB 1.591 70.510 68.868 0.085 0.000 0.919 277 T HN 0.237 nan 8.240 nan 0.000 0.468 278 R N 3.736 124.240 120.500 0.006 0.000 2.202 278 R HA 0.500 4.831 4.340 -0.014 0.000 0.334 278 R C -0.835 175.464 176.300 -0.002 0.000 1.036 278 R CA -0.416 55.678 56.100 -0.010 0.000 0.878 278 R CB 0.197 30.484 30.300 -0.021 0.000 1.067 278 R HN 0.581 nan 8.270 nan 0.000 0.457 279 L N 5.798 127.009 121.223 -0.019 0.000 2.331 279 L HA 0.538 4.870 4.340 -0.014 0.000 0.275 279 L C -0.539 176.308 176.870 -0.040 0.000 1.022 279 L CA -0.970 53.860 54.840 -0.017 0.000 0.812 279 L CB 1.561 43.610 42.059 -0.016 0.000 1.257 279 L HN 0.481 nan 8.230 nan 0.000 0.435 280 L N 1.632 122.847 121.223 -0.013 0.000 2.354 280 L HA 0.682 5.014 4.340 -0.014 0.000 0.269 280 L C -1.127 175.748 176.870 0.009 0.000 1.005 280 L CA -0.614 54.221 54.840 -0.008 0.000 0.819 280 L CB 2.237 44.329 42.059 0.055 0.000 1.311 280 L HN 0.525 nan 8.230 nan 0.000 0.423 281 D N 0.821 121.225 120.400 0.006 0.000 2.599 281 D HA 0.438 5.070 4.640 -0.014 0.000 0.252 281 D C -1.791 174.526 176.300 0.029 0.000 1.232 281 D CA -0.361 53.651 54.000 0.020 0.000 0.819 281 D CB 2.858 43.658 40.800 0.001 0.000 1.401 281 D HN 0.704 nan 8.370 nan 0.000 0.429 282 N N 0.481 119.189 118.700 0.014 0.000 2.367 282 N HA 0.597 5.329 4.740 -0.014 0.000 0.278 282 N C -1.757 173.709 175.510 -0.074 0.000 1.117 282 N CA -0.746 52.284 53.050 -0.034 0.000 0.867 282 N CB 1.892 40.344 38.487 -0.058 0.000 1.649 282 N HN 0.379 nan 8.380 nan 0.000 0.479 283 I N 0.593 121.099 120.570 -0.106 0.000 2.865 283 I HA 0.759 4.921 4.170 -0.014 0.000 0.302 283 I C -0.647 175.388 176.117 -0.138 0.000 1.140 283 I CA -1.195 60.046 61.300 -0.097 0.000 1.021 283 I CB 2.077 40.049 38.000 -0.046 0.000 1.233 283 I HN 0.937 nan 8.210 nan 0.000 0.427 284 A N 7.173 129.926 122.820 -0.113 0.000 2.425 284 A HA 0.605 4.917 4.320 -0.014 0.000 0.249 284 A C -0.676 176.858 177.584 -0.084 0.000 1.084 284 A CA 0.001 51.977 52.037 -0.102 0.000 0.781 284 A CB 0.191 19.152 19.000 -0.066 0.000 1.019 284 A HN 0.512 nan 8.150 nan 0.000 0.490 285 I N 1.620 122.145 120.570 -0.076 0.000 2.619 285 I HA 0.367 4.529 4.170 -0.014 0.000 0.292 285 I C -0.845 175.239 176.117 -0.054 0.000 1.100 285 I CA -0.495 60.765 61.300 -0.067 0.000 1.043 285 I CB 2.137 40.103 38.000 -0.057 0.000 1.239 285 I HN 0.597 nan 8.210 nan 0.000 0.420 286 E N 5.796 125.962 120.200 -0.057 0.000 2.182 286 E HA 0.412 4.754 4.350 -0.014 0.000 0.258 286 E C -0.709 175.869 176.600 -0.037 0.000 0.879 286 E CA -0.727 55.647 56.400 -0.043 0.000 0.754 286 E CB 2.579 32.251 29.700 -0.047 0.000 1.162 286 E HN 0.279 nan 8.360 nan 0.000 0.419 287 I N 2.230 122.785 120.570 -0.026 0.000 2.337 287 I HA 0.390 4.552 4.170 -0.014 0.000 0.291 287 I C 1.136 177.243 176.117 -0.016 0.000 1.046 287 I CA 0.550 61.838 61.300 -0.020 0.000 1.324 287 I CB -0.015 37.976 38.000 -0.015 0.000 1.409 287 I HN 0.649 nan 8.210 nan 0.000 0.494 288 G N 0.000 108.791 108.800 -0.014 0.000 5.446 288 G HA2 0.000 3.952 3.960 -0.014 0.000 0.244 288 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925