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 3isj_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFXXXXXXXX XPRTPDDDLA 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 NIAIEIGT 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 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 I N 1.782 122.340 120.570 -0.021 0.000 2.472 3 I HA 0.349 4.511 4.170 -0.015 0.000 0.290 3 I C -1.873 174.236 176.117 -0.013 0.000 1.016 3 I CA -1.661 59.617 61.300 -0.035 0.000 1.348 3 I CB 0.863 38.836 38.000 -0.045 0.000 1.417 3 I HN 0.455 nan 8.210 nan 0.000 0.521 4 P HA 0.129 nan 4.420 nan 0.000 0.270 4 P C -0.576 176.775 177.300 0.085 0.000 1.223 4 P CA -0.430 62.698 63.100 0.048 0.000 0.785 4 P CB 0.475 32.214 31.700 0.065 0.000 0.923 5 A N 2.072 124.943 122.820 0.085 0.000 2.548 5 A HA 0.230 4.541 4.320 -0.015 0.000 0.247 5 A C -0.557 177.032 177.584 0.008 0.000 1.067 5 A CA 0.445 52.467 52.037 -0.026 0.000 0.757 5 A CB -1.092 17.857 19.000 -0.084 0.000 0.996 5 A HN 0.495 nan 8.150 nan 0.000 0.504 6 F N 4.759 124.569 119.950 -0.233 0.000 2.539 6 F HA 0.393 4.912 4.527 -0.013 0.000 0.328 6 F C -0.474 175.184 175.800 -0.237 0.000 1.148 6 F CA -0.702 57.200 58.000 -0.165 0.000 0.940 6 F CB 1.290 40.282 39.000 -0.013 0.000 1.194 6 F HN 0.641 nan 8.300 nan 0.000 0.438 7 H N 6.487 125.152 119.070 -0.676 0.000 2.685 7 H HA 0.296 4.844 4.556 -0.014 0.000 0.286 7 H C -2.517 172.264 175.328 -0.911 0.000 1.102 7 H CA -2.067 53.638 56.048 -0.571 0.000 1.254 7 H CB 0.658 30.239 29.762 -0.303 0.000 1.397 7 H HN 0.349 nan 8.280 nan 0.000 0.473 8 P HA -0.009 nan 4.420 nan 0.000 0.266 8 P C 1.183 178.385 177.300 -0.163 0.000 1.195 8 P CA 0.974 63.873 63.100 -0.336 0.000 0.768 8 P CB 0.633 32.326 31.700 -0.012 0.000 0.838 9 G N 1.127 109.887 108.800 -0.066 0.000 2.184 9 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.264 9 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.264 9 G C -0.050 174.821 174.900 -0.048 0.000 0.975 9 G CA 0.115 45.195 45.100 -0.032 0.000 0.642 9 G HN 0.593 nan 8.290 nan 0.000 0.536 10 E N -1.000 119.145 120.200 -0.091 0.000 2.299 10 E HA 0.684 5.025 4.350 -0.015 0.000 0.260 10 E C -0.686 175.896 176.600 -0.029 0.000 0.944 10 E CA -1.311 55.050 56.400 -0.064 0.000 0.815 10 E CB 1.758 31.407 29.700 -0.084 0.000 1.252 10 E HN 0.209 nan 8.360 nan 0.000 0.418 11 L N 2.205 123.422 121.223 -0.010 0.000 2.295 11 L HA 0.224 4.555 4.340 -0.015 0.000 0.288 11 L C -0.973 175.898 176.870 0.002 0.000 1.079 11 L CA 0.011 54.861 54.840 0.018 0.000 0.830 11 L CB -0.103 41.962 42.059 0.009 0.000 1.200 11 L HN 0.345 nan 8.230 nan 0.000 0.438 12 N N 5.018 123.738 118.700 0.034 0.000 2.437 12 N HA 0.281 5.012 4.740 -0.015 0.000 0.259 12 N C -1.079 174.293 175.510 -0.230 0.000 0.983 12 N CA -0.441 52.565 53.050 -0.073 0.000 0.937 12 N CB 2.017 40.582 38.487 0.130 0.000 1.122 12 N HN 0.336 nan 8.380 nan 0.000 0.499 13 V N 3.395 123.104 119.914 -0.342 0.000 2.439 13 V HA 0.361 4.472 4.120 -0.015 0.000 0.282 13 V C -0.757 175.022 176.094 -0.526 0.000 1.039 13 V CA -0.442 61.697 62.300 -0.267 0.000 0.913 13 V CB 0.043 31.802 31.823 -0.106 0.000 0.983 13 V HN 0.467 nan 8.190 nan 0.000 0.460 14 Y N 1.689 122.090 120.300 0.168 0.000 2.425 14 Y HA 0.423 4.966 4.550 -0.012 0.000 0.344 14 Y C 1.066 177.126 175.900 0.267 0.000 0.969 14 Y CA -0.660 57.554 58.100 0.190 0.000 1.052 14 Y CB 2.404 40.965 38.460 0.169 0.000 1.215 14 Y HN 0.527 nan 8.280 nan 0.000 0.451 15 S N 0.883 116.775 115.700 0.319 0.000 2.497 15 S HA 0.245 4.706 4.470 -0.015 0.000 0.221 15 S C 0.706 175.507 174.600 0.336 0.000 1.037 15 S CA 0.099 58.436 58.200 0.230 0.000 0.920 15 S CB 0.302 63.567 63.200 0.109 0.000 0.800 15 S HN 0.663 nan 8.310 nan 0.000 0.505 16 A N 2.795 125.805 122.820 0.317 0.000 2.347 16 A HA 0.514 4.825 4.320 -0.015 0.000 0.287 16 A C -1.657 176.038 177.584 0.185 0.000 1.199 16 A CA -1.467 50.702 52.037 0.220 0.000 0.851 16 A CB 0.241 19.317 19.000 0.127 0.000 1.118 16 A HN 0.056 nan 8.150 nan 0.000 0.525 17 P HA -0.205 nan 4.420 nan 0.000 0.216 17 P C 1.835 179.008 177.300 -0.212 0.000 1.157 17 P CA 2.178 65.221 63.100 -0.095 0.000 0.880 17 P CB 0.182 31.885 31.700 0.004 0.000 0.791 18 G N -0.378 108.357 108.800 -0.109 0.000 2.476 18 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.218 18 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.218 18 G C 1.290 176.092 174.900 -0.164 0.000 1.164 18 G CA 1.294 46.322 45.100 -0.120 0.000 0.768 18 G HN 0.188 nan 8.290 nan 0.000 0.560 19 D N -0.208 120.109 120.400 -0.137 0.000 2.078 19 D HA -0.103 4.528 4.640 -0.015 0.000 0.193 19 D C 2.615 178.629 176.300 -0.476 0.000 0.990 19 D CA 0.990 54.865 54.000 -0.209 0.000 0.827 19 D CB -0.865 39.918 40.800 -0.028 0.000 0.975 19 D HN 0.092 nan 8.370 nan 0.000 0.451 20 V N 0.849 120.444 119.914 -0.532 0.000 2.469 20 V HA -0.265 3.846 4.120 -0.015 0.000 0.251 20 V C 2.190 177.980 176.094 -0.508 0.000 1.064 20 V CA 2.156 64.057 62.300 -0.665 0.000 1.066 20 V CB -0.574 30.843 31.823 -0.677 0.000 0.667 20 V HN 0.223 nan 8.190 nan 0.000 0.461 21 A N -0.516 122.056 122.820 -0.413 0.000 1.933 21 A HA -0.232 4.079 4.320 -0.015 0.000 0.218 21 A C 1.952 179.382 177.584 -0.256 0.000 1.175 21 A CA 2.044 53.901 52.037 -0.299 0.000 0.628 21 A CB -0.565 18.296 19.000 -0.233 0.000 0.814 21 A HN 0.642 nan 8.150 nan 0.000 0.444 22 D N -0.405 119.840 120.400 -0.258 0.000 2.137 22 D HA -0.041 4.590 4.640 -0.015 0.000 0.202 22 D C 2.147 178.303 176.300 -0.240 0.000 0.970 22 D CA 1.249 55.126 54.000 -0.205 0.000 0.837 22 D CB -0.501 40.200 40.800 -0.164 0.000 0.981 22 D HN 0.224 nan 8.370 nan 0.000 0.475 23 V N 1.198 120.908 119.914 -0.341 0.000 2.255 23 V HA -0.260 3.851 4.120 -0.015 0.000 0.247 23 V C 2.676 178.558 176.094 -0.354 0.000 1.051 23 V CA 2.136 64.206 62.300 -0.384 0.000 1.018 23 V CB -0.825 30.669 31.823 -0.548 0.000 0.641 23 V HN 0.225 nan 8.190 nan 0.000 0.445 24 S N 0.029 115.533 115.700 -0.326 0.000 2.359 24 S HA -0.292 4.169 4.470 -0.015 0.000 0.224 24 S C 2.259 176.740 174.600 -0.197 0.000 1.035 24 S CA 2.068 60.115 58.200 -0.255 0.000 1.018 24 S CB -0.457 62.612 63.200 -0.218 0.000 0.876 24 S HN 0.562 nan 8.310 nan 0.000 0.448 25 R N 0.642 121.036 120.500 -0.177 0.000 2.105 25 R HA -0.046 4.285 4.340 -0.015 0.000 0.239 25 R C 2.335 178.560 176.300 -0.125 0.000 1.135 25 R CA 1.463 57.483 56.100 -0.133 0.000 0.967 25 R CB -0.818 29.411 30.300 -0.118 0.000 0.861 25 R HN 0.503 nan 8.270 nan 0.000 0.442 26 A N 0.983 123.715 122.820 -0.147 0.000 1.972 26 A HA -0.079 4.233 4.320 -0.015 0.000 0.219 26 A C 2.166 179.670 177.584 -0.133 0.000 1.169 26 A CA 0.992 52.953 52.037 -0.126 0.000 0.635 26 A CB -0.305 18.618 19.000 -0.128 0.000 0.810 26 A HN 0.358 nan 8.150 nan 0.000 0.446 27 L N -1.620 119.490 121.223 -0.187 0.000 2.095 27 L HA -0.058 4.273 4.340 -0.015 0.000 0.204 27 L C 2.701 179.502 176.870 -0.115 0.000 1.080 27 L CA 1.297 56.026 54.840 -0.185 0.000 0.759 27 L CB -0.379 41.504 42.059 -0.294 0.000 0.914 27 L HN 0.422 nan 8.230 nan 0.000 0.439 28 R N 0.674 121.109 120.500 -0.108 0.000 2.103 28 R HA -0.191 4.140 4.340 -0.015 0.000 0.242 28 R C 2.217 178.483 176.300 -0.055 0.000 1.142 28 R CA 1.574 57.630 56.100 -0.073 0.000 0.960 28 R CB -0.292 29.965 30.300 -0.070 0.000 0.858 28 R HN 0.246 nan 8.270 nan 0.000 0.439 29 L N -0.042 121.146 121.223 -0.059 0.000 2.141 29 L HA -0.082 4.249 4.340 -0.015 0.000 0.209 29 L C 2.110 178.960 176.870 -0.033 0.000 1.094 29 L CA 1.596 56.410 54.840 -0.043 0.000 0.763 29 L CB -0.449 41.584 42.059 -0.044 0.000 0.908 29 L HN 0.382 nan 8.230 nan 0.000 0.437 30 T N -2.798 111.734 114.554 -0.036 0.000 3.215 30 T HA 0.166 4.507 4.350 -0.015 0.000 0.254 30 T C 1.368 176.060 174.700 -0.013 0.000 1.149 30 T CA 0.354 62.443 62.100 -0.020 0.000 1.042 30 T CB -0.263 68.596 68.868 -0.014 0.000 0.966 30 T HN 0.477 nan 8.240 nan 0.000 0.534 31 G N 1.880 110.670 108.800 -0.018 0.000 2.198 31 G HA2 -0.227 3.725 3.960 -0.015 0.000 0.257 31 G HA3 -0.227 3.725 3.960 -0.015 0.000 0.257 31 G C -0.025 174.870 174.900 -0.009 0.000 1.042 31 G CA -0.512 44.582 45.100 -0.011 0.000 0.791 31 G HN 0.595 nan 8.290 nan 0.000 0.502 32 R N -0.337 120.150 120.500 -0.021 0.000 2.486 32 R HA 0.547 4.878 4.340 -0.015 0.000 0.286 32 R C 0.205 176.493 176.300 -0.020 0.000 0.999 32 R CA -0.811 55.279 56.100 -0.018 0.000 0.993 32 R CB 0.769 31.049 30.300 -0.034 0.000 1.084 32 R HN 0.139 nan 8.270 nan 0.000 0.487 33 R N 1.438 121.936 120.500 -0.003 0.000 2.229 33 R HA 0.279 4.610 4.340 -0.015 0.000 0.328 33 R C -0.475 175.830 176.300 0.007 0.000 1.009 33 R CA -0.770 55.334 56.100 0.006 0.000 0.864 33 R CB 1.170 31.485 30.300 0.025 0.000 1.085 33 R HN 0.278 nan 8.270 nan 0.000 0.453 34 V N 5.493 125.404 119.914 -0.004 0.000 2.455 34 V HA 0.243 4.354 4.120 -0.015 0.000 0.273 34 V C 0.555 176.675 176.094 0.043 0.000 1.045 34 V CA -0.098 62.198 62.300 -0.007 0.000 0.976 34 V CB 0.960 32.757 31.823 -0.043 0.000 0.993 34 V HN 0.511 nan 8.190 nan 0.000 0.475 35 M N 6.207 125.847 119.600 0.067 0.000 2.294 35 M HA 0.515 4.986 4.480 -0.015 0.000 0.335 35 M C -0.872 175.500 176.300 0.121 0.000 1.079 35 M CA -0.749 54.648 55.300 0.162 0.000 0.982 35 M CB 1.583 34.267 32.600 0.141 0.000 1.651 35 M HN 0.517 nan 8.290 nan 0.000 0.437 36 L N 4.031 125.354 121.223 0.166 0.000 2.307 36 L HA 0.665 4.996 4.340 -0.015 0.000 0.284 36 L C -1.126 175.792 176.870 0.080 0.000 1.023 36 L CA -0.385 54.509 54.840 0.091 0.000 0.810 36 L CB 1.574 43.664 42.059 0.052 0.000 1.231 36 L HN 0.486 nan 8.230 nan 0.000 0.423 37 V N 6.870 126.793 119.914 0.015 0.000 2.305 37 V HA 0.436 4.548 4.120 -0.015 0.000 0.275 37 V C -2.301 173.772 176.094 -0.035 0.000 1.020 37 V CA -1.261 61.016 62.300 -0.039 0.000 0.811 37 V CB 1.216 33.014 31.823 -0.041 0.000 1.031 37 V HN 0.712 nan 8.190 nan 0.000 0.439 38 P HA 0.480 nan 4.420 nan 0.000 0.292 38 P C -0.288 177.065 177.300 0.088 0.000 1.287 38 P CA -0.004 63.119 63.100 0.038 0.000 0.800 38 P CB 1.319 33.083 31.700 0.106 0.000 0.945 39 T N -0.713 113.889 114.554 0.080 0.000 2.865 39 T HA 0.530 4.871 4.350 -0.015 0.000 0.294 39 T C 0.281 175.011 174.700 0.051 0.000 1.119 39 T CA -0.855 61.275 62.100 0.049 0.000 1.007 39 T CB 1.031 69.780 68.868 -0.200 0.000 1.225 39 T HN 0.139 nan 8.240 nan 0.000 0.515 40 M N 1.689 121.311 119.600 0.037 0.000 2.756 40 M HA 0.352 4.823 4.480 -0.015 0.000 0.320 40 M C 1.220 177.495 176.300 -0.041 0.000 1.245 40 M CA -0.018 55.294 55.300 0.019 0.000 0.972 40 M CB -0.443 32.194 32.600 0.062 0.000 1.327 40 M HN 1.232 nan 8.290 nan 0.000 0.505 41 G N 1.534 110.259 108.800 -0.124 0.000 2.645 41 G HA2 -0.123 3.828 3.960 -0.015 0.000 0.246 41 G HA3 -0.123 3.828 3.960 -0.015 0.000 0.246 41 G C 0.224 175.050 174.900 -0.124 0.000 1.322 41 G CA 0.013 45.028 45.100 -0.141 0.000 0.898 41 G HN 1.194 nan 8.290 nan 0.000 0.573 42 A N -2.111 120.677 122.820 -0.053 0.000 2.362 42 A HA -0.017 4.294 4.320 -0.015 0.000 0.290 42 A C 0.679 178.277 177.584 0.024 0.000 1.441 42 A CA 1.676 53.724 52.037 0.019 0.000 0.743 42 A CB -1.914 17.136 19.000 0.084 0.000 1.125 42 A HN 1.851 nan 8.150 nan 0.000 0.378 43 L N 2.040 123.228 121.223 -0.059 0.000 2.410 43 L HA 0.551 4.882 4.340 -0.015 0.000 0.273 43 L C 0.992 177.952 176.870 0.150 0.000 1.152 43 L CA -0.157 54.654 54.840 -0.049 0.000 0.855 43 L CB 0.300 42.280 42.059 -0.131 0.000 1.129 43 L HN 0.839 nan 8.230 nan 0.000 0.463 44 H N -0.140 119.186 119.070 0.428 0.000 3.160 44 H HA 0.386 4.934 4.556 -0.014 0.000 0.297 44 H C 0.308 175.695 175.328 0.099 0.000 1.605 44 H CA -0.922 55.219 56.048 0.156 0.000 1.418 44 H CB 0.403 30.206 29.762 0.067 0.000 1.846 44 H HN 0.318 nan 8.280 nan 0.000 0.754 45 E N -0.050 120.363 120.200 0.353 0.000 2.268 45 E HA -0.069 4.273 4.350 -0.015 0.000 0.195 45 E C 2.096 178.831 176.600 0.224 0.000 0.995 45 E CA 1.039 57.560 56.400 0.203 0.000 0.836 45 E CB -0.569 29.196 29.700 0.107 0.000 0.763 45 E HN 0.853 nan 8.360 nan 0.000 0.491 46 G N 0.484 109.567 108.800 0.471 0.000 2.421 46 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.216 46 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.216 46 G C 1.227 176.144 174.900 0.029 0.000 1.171 46 G CA 1.037 46.278 45.100 0.236 0.000 0.775 46 G HN 0.382 nan 8.290 nan 0.000 0.543 47 H N 0.119 119.176 119.070 -0.023 0.000 2.387 47 H HA 0.093 4.640 4.556 -0.015 0.000 0.299 47 H C 2.561 177.872 175.328 -0.029 0.000 1.090 47 H CA 0.996 56.997 56.048 -0.077 0.000 1.332 47 H CB -0.074 29.575 29.762 -0.188 0.000 1.386 47 H HN 0.257 nan 8.280 nan 0.000 0.516 48 L N 0.004 121.292 121.223 0.109 0.000 2.156 48 L HA -0.045 4.286 4.340 -0.015 0.000 0.208 48 L C 2.728 179.618 176.870 0.032 0.000 1.095 48 L CA 0.614 55.488 54.840 0.057 0.000 0.770 48 L CB -0.405 41.688 42.059 0.056 0.000 0.914 48 L HN 0.334 nan 8.230 nan 0.000 0.439 49 A N 0.437 123.287 122.820 0.050 0.000 1.972 49 A HA -0.121 4.191 4.320 -0.015 0.000 0.219 49 A C 2.271 179.867 177.584 0.019 0.000 1.169 49 A CA 1.231 53.291 52.037 0.038 0.000 0.635 49 A CB -0.529 18.506 19.000 0.058 0.000 0.810 49 A HN 0.348 nan 8.150 nan 0.000 0.446 50 L N -0.678 120.563 121.223 0.030 0.000 2.027 50 L HA -0.155 4.176 4.340 -0.015 0.000 0.206 50 L C 2.525 179.291 176.870 -0.174 0.000 1.074 50 L CA 1.163 56.002 54.840 -0.002 0.000 0.745 50 L CB -0.917 41.177 42.059 0.059 0.000 0.898 50 L HN 0.225 nan 8.230 nan 0.000 0.433 51 V N 0.222 120.067 119.914 -0.115 0.000 2.250 51 V HA -0.371 3.740 4.120 -0.015 0.000 0.250 51 V C 2.688 178.676 176.094 -0.176 0.000 1.060 51 V CA 2.123 64.333 62.300 -0.150 0.000 1.030 51 V CB -0.698 31.087 31.823 -0.063 0.000 0.643 51 V HN 0.413 nan 8.190 nan 0.000 0.445 52 R N -0.248 120.189 120.500 -0.106 0.000 2.081 52 R HA -0.098 4.234 4.340 -0.015 0.000 0.235 52 R C 2.439 178.671 176.300 -0.113 0.000 1.131 52 R CA 1.489 57.540 56.100 -0.082 0.000 0.960 52 R CB -0.697 29.585 30.300 -0.031 0.000 0.856 52 R HN 0.562 nan 8.270 nan 0.000 0.436 53 A N 0.920 123.659 122.820 -0.136 0.000 1.908 53 A HA -0.165 4.147 4.320 -0.015 0.000 0.218 53 A C 2.324 179.658 177.584 -0.417 0.000 1.181 53 A CA 1.870 53.825 52.037 -0.137 0.000 0.627 53 A CB -0.771 18.238 19.000 0.016 0.000 0.818 53 A HN 0.423 nan 8.150 nan 0.000 0.445 54 A N -0.563 121.733 122.820 -0.872 0.000 1.897 54 A HA -0.093 4.218 4.320 -0.015 0.000 0.215 54 A C 2.097 179.481 177.584 -0.335 0.000 1.181 54 A CA 1.564 52.987 52.037 -1.024 0.000 0.620 54 A CB -0.398 17.917 19.000 -1.142 0.000 0.821 54 A HN 0.485 nan 8.150 nan 0.000 0.443 55 K N -0.174 120.090 120.400 -0.227 0.000 2.074 55 K HA -0.215 4.096 4.320 -0.015 0.000 0.209 55 K C 2.075 178.642 176.600 -0.056 0.000 1.048 55 K CA 1.766 57.992 56.287 -0.102 0.000 0.926 55 K CB -0.250 32.208 32.500 -0.071 0.000 0.713 55 K HN 0.711 nan 8.250 nan 0.000 0.444 56 R N 0.876 121.346 120.500 -0.050 0.000 2.339 56 R HA 0.034 4.366 4.340 -0.015 0.000 0.199 56 R C 0.034 176.347 176.300 0.021 0.000 1.018 56 R CA 0.111 56.208 56.100 -0.006 0.000 1.036 56 R CB -0.174 30.129 30.300 0.005 0.000 0.899 56 R HN -0.168 nan 8.270 nan 0.000 0.473 57 V N 3.793 123.726 119.914 0.031 0.000 2.479 57 V HA 0.133 4.244 4.120 -0.015 0.000 0.281 57 V C -1.971 174.144 176.094 0.036 0.000 1.031 57 V CA -1.636 60.699 62.300 0.058 0.000 1.038 57 V CB 0.964 32.849 31.823 0.102 0.000 0.981 57 V HN 0.185 nan 8.190 nan 0.000 0.478 58 P HA 0.085 nan 4.420 nan 0.000 0.258 58 P C 0.951 178.266 177.300 0.025 0.000 1.172 58 P CA 1.530 64.646 63.100 0.026 0.000 0.762 58 P CB 0.253 31.968 31.700 0.024 0.000 0.764 59 G N 2.478 111.291 108.800 0.023 0.000 2.155 59 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.257 59 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.257 59 G C 0.323 175.236 174.900 0.022 0.000 0.983 59 G CA 0.252 45.365 45.100 0.022 0.000 0.676 59 G HN 0.759 nan 8.290 nan 0.000 0.528 60 S N -1.143 114.571 115.700 0.023 0.000 2.546 60 S HA 0.439 4.900 4.470 -0.015 0.000 0.290 60 S C 0.371 174.983 174.600 0.019 0.000 1.290 60 S CA 0.110 58.323 58.200 0.021 0.000 1.069 60 S CB 2.281 65.487 63.200 0.010 0.000 0.846 60 S HN 1.652 nan 8.310 nan 0.000 0.495 61 V N 4.402 124.322 119.914 0.011 0.000 2.513 61 V HA 0.579 4.690 4.120 -0.015 0.000 0.299 61 V C -0.549 175.552 176.094 0.011 0.000 1.035 61 V CA -0.771 61.541 62.300 0.019 0.000 0.889 61 V CB 1.792 33.613 31.823 -0.005 0.000 0.988 61 V HN 0.894 nan 8.190 nan 0.000 0.440 62 V N 7.284 127.213 119.914 0.025 0.000 2.407 62 V HA 0.453 4.564 4.120 -0.015 0.000 0.278 62 V C -0.154 175.963 176.094 0.038 0.000 1.037 62 V CA -0.377 61.926 62.300 0.005 0.000 0.900 62 V CB 1.588 33.392 31.823 -0.032 0.000 0.983 62 V HN 0.677 nan 8.190 nan 0.000 0.459 63 V N 5.828 125.762 119.914 0.033 0.000 2.384 63 V HA 0.456 4.567 4.120 -0.015 0.000 0.287 63 V C -0.199 175.935 176.094 0.066 0.000 1.020 63 V CA -0.601 61.739 62.300 0.066 0.000 0.850 63 V CB 1.828 33.682 31.823 0.051 0.000 0.987 63 V HN 0.583 nan 8.190 nan 0.000 0.436 64 V N 4.510 124.474 119.914 0.084 0.000 2.334 64 V HA 0.432 4.543 4.120 -0.015 0.000 0.281 64 V C 0.404 176.561 176.094 0.104 0.000 1.016 64 V CA -0.374 61.962 62.300 0.059 0.000 0.832 64 V CB 1.785 33.620 31.823 0.020 0.000 0.999 64 V HN 1.010 nan 8.190 nan 0.000 0.439 65 S N 5.830 121.601 115.700 0.119 0.000 2.610 65 S HA 0.789 5.250 4.470 -0.015 0.000 0.273 65 S C -0.601 174.037 174.600 0.062 0.000 1.274 65 S CA -0.600 57.689 58.200 0.147 0.000 1.023 65 S CB 1.442 64.776 63.200 0.223 0.000 0.962 65 S HN 0.500 nan 8.310 nan 0.000 0.523 66 I N 2.574 123.155 120.570 0.018 0.000 2.468 66 I HA 0.541 4.702 4.170 -0.015 0.000 0.284 66 I C -1.427 174.747 176.117 0.095 0.000 1.038 66 I CA -0.399 60.912 61.300 0.018 0.000 1.083 66 I CB 1.501 39.489 38.000 -0.019 0.000 1.223 66 I HN 0.740 nan 8.210 nan 0.000 0.443 67 F N 7.055 126.965 119.950 -0.068 0.000 2.881 67 F HA 0.359 4.879 4.527 -0.011 0.000 0.348 67 F C -1.207 174.602 175.800 0.015 0.000 1.240 67 F CA -0.699 57.267 58.000 -0.056 0.000 1.130 67 F CB 1.103 40.048 39.000 -0.092 0.000 1.417 67 F HN 0.010 nan 8.300 nan 0.000 0.585 68 V N 5.048 124.580 119.914 -0.635 0.000 2.415 68 V HA 0.167 4.279 4.120 -0.015 0.000 0.267 68 V C 0.417 175.977 176.094 -0.890 0.000 1.042 68 V CA -0.442 61.544 62.300 -0.523 0.000 1.000 68 V CB 0.302 31.942 31.823 -0.305 0.000 1.015 68 V HN 0.684 nan 8.190 nan 0.000 0.478 69 N N 7.418 125.840 118.700 -0.464 0.000 2.452 69 N HA 0.218 4.949 4.740 -0.015 0.000 0.266 69 N C -1.696 173.750 175.510 -0.107 0.000 1.175 69 N CA -1.719 51.210 53.050 -0.202 0.000 0.945 69 N CB 1.828 40.370 38.487 0.090 0.000 1.063 69 N HN 0.350 nan 8.380 nan 0.000 0.472 70 P HA 0.124 nan 4.420 nan 0.000 0.255 70 P C 0.976 178.274 177.300 -0.003 0.000 1.248 70 P CA 0.360 63.434 63.100 -0.043 0.000 0.807 70 P CB 0.379 32.045 31.700 -0.057 0.000 1.150 71 M N -0.575 119.036 119.600 0.019 0.000 2.567 71 M HA 0.084 4.555 4.480 -0.015 0.000 0.261 71 M C 0.786 177.191 176.300 0.175 0.000 1.180 71 M CA 0.425 55.754 55.300 0.047 0.000 1.143 71 M CB 0.418 32.983 32.600 -0.058 0.000 1.319 71 M HN -0.098 nan 8.290 nan 0.000 0.490 72 Q N 0.592 120.482 119.800 0.150 0.000 2.214 72 Q HA 0.299 4.630 4.340 -0.015 0.000 0.251 72 Q C -1.166 175.098 176.000 0.440 0.000 0.936 72 Q CA -0.787 55.099 55.803 0.138 0.000 0.894 72 Q CB 1.016 29.732 28.738 -0.036 0.000 1.252 72 Q HN 0.056 nan 8.270 nan 0.000 0.448 84 R N 1.190 121.701 120.500 0.020 0.000 2.534 84 R HA 0.704 5.035 4.340 -0.015 0.000 0.301 84 R C -0.306 176.001 176.300 0.010 0.000 0.961 84 R CA -0.211 55.893 56.100 0.006 0.000 0.871 84 R CB 1.805 32.104 30.300 -0.001 0.000 1.170 84 R HN 0.075 nan 8.270 nan 0.000 0.446 85 T N -1.454 113.102 114.554 0.004 0.000 3.866 85 T HA 0.239 4.580 4.350 -0.015 0.000 0.241 85 T C -2.198 172.500 174.700 -0.005 0.000 1.017 85 T CA -1.234 60.867 62.100 0.003 0.000 1.300 85 T CB 1.062 69.935 68.868 0.008 0.000 0.968 85 T HN 0.124 nan 8.240 nan 0.000 0.595 86 P HA -0.107 nan 4.420 nan 0.000 0.215 86 P C 0.803 178.098 177.300 -0.009 0.000 1.157 86 P CA 1.454 64.549 63.100 -0.009 0.000 0.874 86 P CB 0.034 31.731 31.700 -0.005 0.000 0.790 87 D N -1.433 118.963 120.400 -0.006 0.000 2.183 87 D HA -0.147 4.484 4.640 -0.015 0.000 0.203 87 D C 1.695 177.990 176.300 -0.007 0.000 0.969 87 D CA 0.986 54.982 54.000 -0.007 0.000 0.842 87 D CB -0.622 40.175 40.800 -0.005 0.000 0.957 87 D HN 0.182 nan 8.370 nan 0.000 0.484 88 D N 0.229 120.626 120.400 -0.005 0.000 2.103 88 D HA -0.129 4.502 4.640 -0.015 0.000 0.199 88 D C 1.403 177.698 176.300 -0.008 0.000 0.978 88 D CA 0.883 54.881 54.000 -0.004 0.000 0.829 88 D CB -0.021 40.780 40.800 0.001 0.000 0.981 88 D HN -0.087 nan 8.370 nan 0.000 0.464 89 D N 0.188 120.579 120.400 -0.015 0.000 2.127 89 D HA -0.173 4.459 4.640 -0.015 0.000 0.190 89 D C 2.320 178.606 176.300 -0.023 0.000 1.000 89 D CA 0.844 54.827 54.000 -0.029 0.000 0.839 89 D CB -0.492 40.282 40.800 -0.045 0.000 0.955 89 D HN 0.298 nan 8.370 nan 0.000 0.446 90 L N 0.606 121.818 121.223 -0.018 0.000 2.081 90 L HA -0.198 4.133 4.340 -0.015 0.000 0.212 90 L C 2.573 179.436 176.870 -0.010 0.000 1.080 90 L CA 1.231 56.063 54.840 -0.013 0.000 0.754 90 L CB -0.572 41.480 42.059 -0.012 0.000 0.893 90 L HN -0.016 nan 8.230 nan 0.000 0.433 91 A N -0.412 122.402 122.820 -0.009 0.000 1.933 91 A HA -0.234 4.077 4.320 -0.015 0.000 0.218 91 A C 2.260 179.842 177.584 -0.004 0.000 1.175 91 A CA 1.482 53.514 52.037 -0.007 0.000 0.628 91 A CB -0.419 18.577 19.000 -0.006 0.000 0.814 91 A HN 0.481 nan 8.150 nan 0.000 0.444 92 Q N -0.503 119.295 119.800 -0.003 0.000 2.124 92 Q HA -0.079 4.253 4.340 -0.015 0.000 0.202 92 Q C 2.048 178.047 176.000 -0.001 0.000 0.977 92 Q CA 1.344 57.148 55.803 0.001 0.000 0.850 92 Q CB -0.278 28.462 28.738 0.003 0.000 0.901 92 Q HN 0.701 nan 8.270 nan 0.000 0.429 93 L N -0.279 120.940 121.223 -0.005 0.000 2.044 93 L HA -0.136 4.195 4.340 -0.015 0.000 0.205 93 L C 2.576 179.447 176.870 0.002 0.000 1.075 93 L CA 0.952 55.790 54.840 -0.002 0.000 0.747 93 L CB -0.452 41.606 42.059 -0.001 0.000 0.903 93 L HN 0.160 nan 8.230 nan 0.000 0.435 94 R N 0.375 120.875 120.500 -0.000 0.000 2.096 94 R HA -0.216 4.115 4.340 -0.015 0.000 0.240 94 R C 2.263 178.562 176.300 -0.003 0.000 1.139 94 R CA 1.834 57.933 56.100 -0.002 0.000 0.952 94 R CB -0.315 29.979 30.300 -0.009 0.000 0.854 94 R HN 0.380 nan 8.270 nan 0.000 0.436 95 A N 0.235 123.054 122.820 -0.002 0.000 2.119 95 A HA -0.075 4.236 4.320 -0.015 0.000 0.217 95 A C 1.536 179.121 177.584 0.001 0.000 1.153 95 A CA 1.024 53.061 52.037 -0.001 0.000 0.692 95 A CB -0.076 18.924 19.000 0.001 0.000 0.799 95 A HN 0.238 nan 8.150 nan 0.000 0.458 96 E N -0.920 119.280 120.200 0.001 0.000 2.481 96 E HA 0.130 4.471 4.350 -0.015 0.000 0.195 96 E C 1.204 177.803 176.600 -0.002 0.000 1.047 96 E CA 0.608 57.007 56.400 -0.002 0.000 0.867 96 E CB -0.298 29.399 29.700 -0.005 0.000 0.858 96 E HN 0.732 nan 8.360 nan 0.000 0.513 97 G N 1.267 110.069 108.800 0.002 0.000 2.198 97 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.257 97 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.257 97 G C 0.353 175.264 174.900 0.018 0.000 1.042 97 G CA 0.401 45.506 45.100 0.008 0.000 0.791 97 G HN 0.157 nan 8.290 nan 0.000 0.502 98 V N -0.152 119.774 119.914 0.019 0.000 2.637 98 V HA 0.209 4.320 4.120 -0.015 0.000 0.296 98 V C 1.447 177.582 176.094 0.069 0.000 1.046 98 V CA 0.827 63.148 62.300 0.035 0.000 1.066 98 V CB 1.450 33.289 31.823 0.025 0.000 0.968 98 V HN 0.554 nan 8.190 nan 0.000 0.483 99 E N 3.438 123.710 120.200 0.120 0.000 2.340 99 E HA 0.256 4.597 4.350 -0.015 0.000 0.194 99 E C -0.202 176.570 176.600 0.287 0.000 0.996 99 E CA 0.443 56.969 56.400 0.209 0.000 0.869 99 E CB 0.480 30.385 29.700 0.342 0.000 0.835 99 E HN 0.598 nan 8.360 nan 0.000 0.493 100 I N 0.588 121.296 120.570 0.230 0.000 2.533 100 I HA 0.396 4.557 4.170 -0.015 0.000 0.290 100 I C -1.020 175.211 176.117 0.190 0.000 1.056 100 I CA -0.886 60.575 61.300 0.267 0.000 1.057 100 I CB 2.147 40.313 38.000 0.276 0.000 1.240 100 I HN -0.151 nan 8.210 nan 0.000 0.423 101 A N 5.880 128.811 122.820 0.185 0.000 2.318 101 A HA 0.702 5.014 4.320 -0.015 0.000 0.317 101 A C -1.287 176.460 177.584 0.271 0.000 1.159 101 A CA -0.355 51.778 52.037 0.161 0.000 0.799 101 A CB 0.835 19.883 19.000 0.078 0.000 1.194 101 A HN 0.531 nan 8.150 nan 0.000 0.479 102 F N 3.760 123.772 119.950 0.104 0.000 2.388 102 F HA 0.565 5.084 4.527 -0.014 0.000 0.358 102 F C 0.500 176.351 175.800 0.084 0.000 1.122 102 F CA -0.681 57.387 58.000 0.114 0.000 1.056 102 F CB 1.678 40.725 39.000 0.078 0.000 1.155 102 F HN 0.447 nan 8.300 nan 0.000 0.461 103 T N 5.158 119.580 114.554 -0.219 0.000 3.466 103 T HA 0.430 4.771 4.350 -0.015 0.000 0.297 103 T C -2.913 171.616 174.700 -0.285 0.000 1.640 103 T CA -1.823 60.133 62.100 -0.240 0.000 1.631 103 T CB 0.110 68.945 68.868 -0.054 0.000 0.928 103 T HN 0.341 nan 8.240 nan 0.000 0.688 104 P HA 0.200 nan 4.420 nan 0.000 0.272 104 P C 0.769 178.048 177.300 -0.035 0.000 1.223 104 P CA 0.070 62.944 63.100 -0.376 0.000 0.784 104 P CB 0.659 31.945 31.700 -0.690 0.000 0.923 105 T N -1.559 113.014 114.554 0.033 0.000 2.766 105 T HA 0.076 4.417 4.350 -0.015 0.000 0.295 105 T C 1.360 176.215 174.700 0.257 0.000 1.024 105 T CA 0.047 62.236 62.100 0.149 0.000 1.018 105 T CB -0.601 68.327 68.868 0.099 0.000 1.002 105 T HN 0.325 nan 8.240 nan 0.000 0.532 106 T N 1.112 115.874 114.554 0.347 0.000 2.788 106 T HA 0.001 4.342 4.350 -0.015 0.000 0.268 106 T C 2.356 177.229 174.700 0.288 0.000 1.044 106 T CA 1.285 63.649 62.100 0.440 0.000 1.139 106 T CB -0.794 68.260 68.868 0.309 0.000 0.867 106 T HN 0.793 nan 8.240 nan 0.000 0.454 107 A N 1.119 124.044 122.820 0.174 0.000 1.968 107 A HA 0.303 4.615 4.320 -0.015 0.000 0.217 107 A C 2.555 180.183 177.584 0.073 0.000 1.169 107 A CA 1.512 53.623 52.037 0.124 0.000 0.638 107 A CB -0.799 18.255 19.000 0.090 0.000 0.812 107 A HN 0.490 nan 8.150 nan 0.000 0.446 108 A N -1.104 121.739 122.820 0.038 0.000 1.929 108 A HA 0.015 4.327 4.320 -0.015 0.000 0.216 108 A C 2.151 179.682 177.584 -0.088 0.000 1.176 108 A CA 1.633 53.665 52.037 -0.007 0.000 0.628 108 A CB -0.336 18.666 19.000 0.002 0.000 0.816 108 A HN 0.414 nan 8.150 nan 0.000 0.444 109 M N -1.961 117.523 119.600 -0.193 0.000 2.325 109 M HA 0.098 4.569 4.480 -0.015 0.000 0.265 109 M C 0.049 175.987 176.300 -0.603 0.000 1.094 109 M CA 1.143 56.155 55.300 -0.480 0.000 1.161 109 M CB -0.594 31.497 32.600 -0.848 0.000 1.358 109 M HN 0.455 nan 8.290 nan 0.000 0.446 110 Y N 0.324 120.644 120.300 0.035 0.000 2.602 110 Y HA 0.278 4.820 4.550 -0.013 0.000 0.373 110 Y C -1.466 174.461 175.900 0.046 0.000 0.960 110 Y CA -2.160 55.973 58.100 0.055 0.000 1.281 110 Y CB -0.525 37.990 38.460 0.091 0.000 1.308 110 Y HN 0.163 nan 8.280 nan 0.000 0.595 111 P HA -0.131 nan 4.420 nan 0.000 0.226 111 P C 0.174 177.524 177.300 0.082 0.000 1.146 111 P CA 1.503 64.650 63.100 0.078 0.000 0.773 111 P CB 0.537 32.260 31.700 0.038 0.000 0.772 112 D N -1.031 119.431 120.400 0.104 0.000 2.535 112 D HA 0.223 4.855 4.640 -0.015 0.000 0.229 112 D C 1.189 177.551 176.300 0.102 0.000 1.238 112 D CA 0.317 54.368 54.000 0.085 0.000 0.824 112 D CB 1.183 42.023 40.800 0.068 0.000 1.045 112 D HN 0.078 nan 8.370 nan 0.000 0.500 113 G N 1.532 110.417 108.800 0.141 0.000 2.645 113 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.246 113 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.246 113 G C -0.125 174.854 174.900 0.132 0.000 1.322 113 G CA -0.671 44.499 45.100 0.117 0.000 0.898 113 G HN 0.262 nan 8.290 nan 0.000 0.573 114 L N 1.450 122.697 121.223 0.039 0.000 2.401 114 L HA 0.363 4.694 4.340 -0.015 0.000 0.283 114 L C 1.692 178.600 176.870 0.063 0.000 1.151 114 L CA -0.147 54.717 54.840 0.039 0.000 0.942 114 L CB 0.496 42.531 42.059 -0.040 0.000 1.283 114 L HN 0.705 nan 8.230 nan 0.000 0.442 115 R N 1.240 121.796 120.500 0.093 0.000 1.806 115 R HA 0.211 4.543 4.340 -0.015 0.000 0.156 115 R C 0.207 176.547 176.300 0.067 0.000 1.954 115 R CA -0.016 56.125 56.100 0.068 0.000 1.548 115 R CB 0.297 30.634 30.300 0.062 0.000 1.149 115 R HN 0.407 nan 8.270 nan 0.000 0.478 116 T N 1.739 116.335 114.554 0.069 0.000 2.851 116 T HA 0.212 4.554 4.350 -0.015 0.000 0.298 116 T C -0.074 174.679 174.700 0.089 0.000 0.977 116 T CA -0.060 62.076 62.100 0.060 0.000 1.126 116 T CB 1.168 70.057 68.868 0.036 0.000 0.916 116 T HN 0.545 nan 8.240 nan 0.000 0.529 117 T N -0.965 113.640 114.554 0.086 0.000 2.887 117 T HA 0.622 4.963 4.350 -0.015 0.000 0.292 117 T C -0.408 174.363 174.700 0.118 0.000 1.087 117 T CA -0.898 61.268 62.100 0.110 0.000 1.009 117 T CB 0.980 69.908 68.868 0.100 0.000 1.203 117 T HN 0.254 nan 8.240 nan 0.000 0.518 118 V N 2.029 122.030 119.914 0.146 0.000 2.488 118 V HA 0.401 4.513 4.120 -0.015 0.000 0.277 118 V C 0.201 176.368 176.094 0.120 0.000 1.046 118 V CA -0.375 62.035 62.300 0.184 0.000 0.986 118 V CB 0.923 32.865 31.823 0.197 0.000 0.989 118 V HN 0.969 nan 8.190 nan 0.000 0.475 119 Q N 7.041 126.913 119.800 0.120 0.000 2.360 119 Q HA 0.440 4.772 4.340 -0.015 0.000 0.254 119 Q C -2.403 173.617 176.000 0.034 0.000 0.975 119 Q CA -1.371 54.475 55.803 0.072 0.000 0.912 119 Q CB 1.324 30.103 28.738 0.068 0.000 1.212 119 Q HN 0.553 nan 8.270 nan 0.000 0.452 120 P HA 0.190 nan 4.420 nan 0.000 0.271 120 P C -0.031 177.237 177.300 -0.053 0.000 1.233 120 P CA -0.318 62.750 63.100 -0.054 0.000 0.789 120 P CB 0.535 32.208 31.700 -0.045 0.000 0.951 121 G N 1.151 109.897 108.800 -0.090 0.000 2.683 121 G HA2 0.165 4.116 3.960 -0.015 0.000 0.260 121 G HA3 0.165 4.116 3.960 -0.015 0.000 0.260 121 G C -1.378 173.487 174.900 -0.059 0.000 1.238 121 G CA -0.783 44.275 45.100 -0.071 0.000 0.934 121 G HN 0.361 nan 8.290 nan 0.000 0.534 122 P HA -0.137 nan 4.420 nan 0.000 0.218 122 P C 1.970 179.242 177.300 -0.046 0.000 1.146 122 P CA 0.443 63.523 63.100 -0.033 0.000 0.813 122 P CB 0.097 31.780 31.700 -0.029 0.000 0.778 123 L N 0.036 121.210 121.223 -0.080 0.000 2.187 123 L HA -0.095 4.236 4.340 -0.015 0.000 0.213 123 L C 2.277 179.073 176.870 -0.124 0.000 1.100 123 L CA 1.771 56.544 54.840 -0.113 0.000 0.765 123 L CB -1.217 40.749 42.059 -0.155 0.000 0.904 123 L HN -0.081 nan 8.230 nan 0.000 0.437 124 A N -0.800 121.964 122.820 -0.092 0.000 2.121 124 A HA 0.061 4.372 4.320 -0.015 0.000 0.218 124 A C 2.311 179.991 177.584 0.160 0.000 1.154 124 A CA 1.235 53.296 52.037 0.041 0.000 0.679 124 A CB -0.787 18.266 19.000 0.088 0.000 0.795 124 A HN 0.546 nan 8.150 nan 0.000 0.458 125 A N -0.563 122.295 122.820 0.063 0.000 2.178 125 A HA 0.185 4.496 4.320 -0.015 0.000 0.211 125 A C 0.820 178.433 177.584 0.048 0.000 1.157 125 A CA 0.078 52.152 52.037 0.062 0.000 0.780 125 A CB 0.007 19.026 19.000 0.031 0.000 0.828 125 A HN 0.591 nan 8.150 nan 0.000 0.476 126 E N -0.797 119.417 120.200 0.023 0.000 2.250 126 E HA 0.576 4.917 4.350 -0.015 0.000 0.265 126 E C 0.171 176.756 176.600 -0.026 0.000 1.033 126 E CA -0.602 55.783 56.400 -0.024 0.000 0.888 126 E CB 1.109 30.769 29.700 -0.068 0.000 1.151 126 E HN 0.229 nan 8.360 nan 0.000 0.412 127 L N -0.186 120.945 121.223 -0.154 0.000 5.895 127 L HA -0.393 3.938 4.340 -0.015 0.000 0.053 127 L C 1.607 178.483 176.870 0.009 0.000 2.741 127 L CA 1.254 55.873 54.840 -0.367 0.000 1.500 127 L CB -1.136 40.673 42.059 -0.416 0.000 2.928 127 L HN 0.596 nan 8.230 nan 0.000 1.023 128 E N 0.715 121.037 120.200 0.204 0.000 2.333 128 E HA -0.093 4.248 4.350 -0.015 0.000 0.198 128 E C 1.773 178.462 176.600 0.148 0.000 1.007 128 E CA 1.310 57.864 56.400 0.256 0.000 0.845 128 E CB -0.302 29.585 29.700 0.312 0.000 0.766 128 E HN 0.724 nan 8.360 nan 0.000 0.507 129 G N 0.345 109.289 108.800 0.239 0.000 2.920 129 G HA2 0.007 3.958 3.960 -0.015 0.000 0.208 129 G HA3 0.007 3.958 3.960 -0.015 0.000 0.208 129 G C 1.405 176.361 174.900 0.094 0.000 1.159 129 G CA 0.482 45.676 45.100 0.157 0.000 0.784 129 G HN 0.333 nan 8.290 nan 0.000 0.535 130 G N 2.171 111.023 108.800 0.087 0.000 2.575 130 G HA2 -0.095 3.856 3.960 -0.015 0.000 0.215 130 G HA3 -0.095 3.856 3.960 -0.015 0.000 0.215 130 G C 0.468 175.414 174.900 0.077 0.000 1.262 130 G CA 1.257 46.402 45.100 0.075 0.000 0.807 130 G HN 0.390 nan 8.290 nan 0.000 0.567 131 P HA -0.074 nan 4.420 nan 0.000 0.213 131 P C 0.293 177.655 177.300 0.104 0.000 1.170 131 P CA 0.966 64.112 63.100 0.077 0.000 0.898 131 P CB -0.073 31.666 31.700 0.066 0.000 0.787 132 R N 0.407 120.964 120.500 0.094 0.000 2.408 132 R HA 0.252 4.584 4.340 -0.015 0.000 0.308 132 R C -1.907 174.415 176.300 0.037 0.000 1.210 132 R CA -1.423 54.778 56.100 0.168 0.000 1.115 132 R CB 0.052 30.327 30.300 -0.042 0.000 1.127 132 R HN 0.216 nan 8.270 nan 0.000 0.523 133 P HA -0.089 nan 4.420 nan 0.000 0.229 133 P C 0.863 178.199 177.300 0.060 0.000 1.160 133 P CA 0.924 64.075 63.100 0.085 0.000 0.777 133 P CB 0.445 32.205 31.700 0.099 0.000 0.814 134 T N -5.813 108.780 114.554 0.065 0.000 3.044 134 T HA 0.083 4.425 4.350 -0.015 0.000 0.260 134 T C 1.560 176.112 174.700 -0.246 0.000 1.019 134 T CA -0.041 62.076 62.100 0.028 0.000 0.921 134 T CB -1.049 67.935 68.868 0.193 0.000 1.053 134 T HN 0.083 nan 8.240 nan 0.000 0.533 135 H N 0.680 119.266 119.070 -0.807 0.000 2.387 135 H HA 0.068 4.616 4.556 -0.014 0.000 0.299 135 H C 1.170 176.122 175.328 -0.626 0.000 1.090 135 H CA 1.627 56.950 56.048 -1.209 0.000 1.332 135 H CB -0.420 28.425 29.762 -1.529 0.000 1.386 135 H HN 0.403 nan 8.280 nan 0.000 0.516 136 F N 0.217 119.916 119.950 -0.418 0.000 2.416 136 F HA 0.235 4.752 4.527 -0.016 0.000 0.296 136 F C 2.695 178.356 175.800 -0.231 0.000 1.099 136 F CA 0.675 58.450 58.000 -0.375 0.000 1.427 136 F CB -0.881 38.003 39.000 -0.193 0.000 1.079 136 F HN 0.355 nan 8.300 nan 0.000 0.536 137 A N 0.712 123.535 122.820 0.004 0.000 1.903 137 A HA -0.205 4.106 4.320 -0.015 0.000 0.219 137 A C 2.615 180.202 177.584 0.005 0.000 1.191 137 A CA 2.248 54.295 52.037 0.015 0.000 0.638 137 A CB -1.588 17.428 19.000 0.028 0.000 0.823 137 A HN 0.404 nan 8.150 nan 0.000 0.451 138 G N -0.947 107.817 108.800 -0.059 0.000 2.418 138 G HA2 -0.080 3.872 3.960 -0.015 0.000 0.217 138 G HA3 -0.080 3.872 3.960 -0.015 0.000 0.217 138 G C 1.511 176.416 174.900 0.008 0.000 1.158 138 G CA 1.328 46.420 45.100 -0.014 0.000 0.771 138 G HN 0.378 nan 8.290 nan 0.000 0.545 139 V N 1.081 120.925 119.914 -0.116 0.000 2.307 139 V HA -0.090 4.022 4.120 -0.015 0.000 0.245 139 V C 2.876 178.990 176.094 0.032 0.000 1.045 139 V CA 1.252 63.520 62.300 -0.053 0.000 1.024 139 V CB -0.547 31.186 31.823 -0.150 0.000 0.651 139 V HN 0.308 nan 8.190 nan 0.000 0.449 140 L N -0.053 121.179 121.223 0.016 0.000 2.131 140 L HA -0.178 4.153 4.340 -0.015 0.000 0.210 140 L C 2.587 179.513 176.870 0.093 0.000 1.092 140 L CA 1.897 56.753 54.840 0.026 0.000 0.759 140 L CB -1.004 41.050 42.059 -0.008 0.000 0.903 140 L HN 0.418 nan 8.230 nan 0.000 0.435 141 T N -0.957 113.670 114.554 0.122 0.000 2.770 141 T HA -0.153 4.189 4.350 -0.015 0.000 0.263 141 T C 1.842 176.656 174.700 0.190 0.000 1.039 141 T CA 1.268 63.472 62.100 0.172 0.000 1.142 141 T CB -0.166 68.828 68.868 0.209 0.000 0.868 141 T HN 0.154 nan 8.240 nan 0.000 0.435 142 V N 1.135 121.183 119.914 0.224 0.000 2.667 142 V HA -0.035 4.076 4.120 -0.015 0.000 0.252 142 V C 2.253 178.453 176.094 0.177 0.000 1.065 142 V CA 1.116 63.552 62.300 0.227 0.000 1.083 142 V CB -0.286 31.752 31.823 0.358 0.000 0.692 142 V HN 0.307 nan 8.190 nan 0.000 0.468 143 V N -0.286 119.732 119.914 0.174 0.000 2.407 143 V HA -0.107 4.004 4.120 -0.015 0.000 0.245 143 V C 2.360 178.546 176.094 0.153 0.000 1.041 143 V CA 1.802 64.219 62.300 0.196 0.000 1.040 143 V CB -0.179 31.761 31.823 0.196 0.000 0.671 143 V HN 0.575 nan 8.190 nan 0.000 0.455 144 L N 0.601 121.902 121.223 0.131 0.000 2.013 144 L HA -0.243 4.089 4.340 -0.015 0.000 0.212 144 L C 2.371 179.293 176.870 0.086 0.000 1.073 144 L CA 2.143 57.059 54.840 0.125 0.000 0.753 144 L CB -0.669 41.489 42.059 0.164 0.000 0.890 144 L HN 0.234 nan 8.230 nan 0.000 0.432 145 K N -0.906 119.535 120.400 0.068 0.000 2.097 145 K HA -0.113 4.198 4.320 -0.015 0.000 0.205 145 K C 2.061 178.671 176.600 0.017 0.000 1.050 145 K CA 1.504 57.798 56.287 0.012 0.000 0.938 145 K CB -0.277 32.192 32.500 -0.052 0.000 0.718 145 K HN 0.339 nan 8.250 nan 0.000 0.442 146 L N 0.714 121.977 121.223 0.067 0.000 2.093 146 L HA -0.155 4.176 4.340 -0.015 0.000 0.208 146 L C 2.214 179.117 176.870 0.055 0.000 1.085 146 L CA 0.937 55.833 54.840 0.094 0.000 0.755 146 L CB -0.351 41.805 42.059 0.161 0.000 0.904 146 L HN 0.166 nan 8.230 nan 0.000 0.435 147 L N -0.781 120.484 121.223 0.069 0.000 2.083 147 L HA -0.209 4.122 4.340 -0.015 0.000 0.209 147 L C 2.802 179.674 176.870 0.004 0.000 1.083 147 L CA 1.048 55.917 54.840 0.048 0.000 0.752 147 L CB -0.451 41.654 42.059 0.077 0.000 0.899 147 L HN 0.371 nan 8.230 nan 0.000 0.433 148 Q N -0.269 119.528 119.800 -0.005 0.000 2.137 148 Q HA -0.070 4.261 4.340 -0.015 0.000 0.198 148 Q C 2.292 178.246 176.000 -0.076 0.000 0.960 148 Q CA 1.218 57.000 55.803 -0.034 0.000 0.847 148 Q CB -0.059 28.662 28.738 -0.029 0.000 0.915 148 Q HN 0.555 nan 8.270 nan 0.000 0.448 149 I N 0.099 120.610 120.570 -0.098 0.000 2.099 149 I HA -0.252 3.909 4.170 -0.015 0.000 0.239 149 I C 2.185 178.173 176.117 -0.215 0.000 1.066 149 I CA 1.180 62.371 61.300 -0.182 0.000 1.324 149 I CB -0.256 37.597 38.000 -0.245 0.000 1.037 149 I HN -0.039 nan 8.210 nan 0.000 0.401 150 V N -0.337 119.471 119.914 -0.177 0.000 2.878 150 V HA -0.008 4.104 4.120 -0.015 0.000 0.250 150 V C 0.705 176.731 176.094 -0.114 0.000 1.075 150 V CA 0.299 62.497 62.300 -0.170 0.000 1.096 150 V CB -0.748 31.009 31.823 -0.109 0.000 0.724 150 V HN 0.437 nan 8.190 nan 0.000 0.467 151 R N 0.138 120.592 120.500 -0.078 0.000 2.884 151 R HA -0.150 4.182 4.340 -0.015 0.000 0.251 151 R C -2.370 173.906 176.300 -0.040 0.000 0.870 151 R CA 0.164 56.233 56.100 -0.051 0.000 0.647 151 R CB -1.723 28.541 30.300 -0.061 0.000 1.415 151 R HN 0.434 nan 8.270 nan 0.000 0.513 152 P HA 0.068 nan 4.420 nan 0.000 0.282 152 P C 0.039 177.341 177.300 0.003 0.000 1.249 152 P CA -0.359 62.741 63.100 0.000 0.000 0.806 152 P CB 0.772 32.487 31.700 0.026 0.000 0.984 153 D N 1.516 121.922 120.400 0.010 0.000 2.144 153 D HA -0.054 4.577 4.640 -0.015 0.000 0.200 153 D C 0.524 176.825 176.300 0.002 0.000 0.978 153 D CA 1.330 55.335 54.000 0.008 0.000 0.833 153 D CB 0.419 41.228 40.800 0.015 0.000 0.961 153 D HN 0.401 nan 8.370 nan 0.000 0.470 154 R N 0.081 120.595 120.500 0.023 0.000 2.686 154 R HA 0.566 4.897 4.340 -0.015 0.000 0.283 154 R C -1.264 175.008 176.300 -0.047 0.000 0.978 154 R CA -0.581 55.481 56.100 -0.064 0.000 0.897 154 R CB 3.344 33.593 30.300 -0.085 0.000 1.192 154 R HN -0.153 nan 8.270 nan 0.000 0.457 155 V N 3.649 123.444 119.914 -0.198 0.000 2.656 155 V HA 0.606 4.718 4.120 -0.015 0.000 0.307 155 V C -1.625 174.236 176.094 -0.389 0.000 1.051 155 V CA -0.644 61.575 62.300 -0.134 0.000 0.893 155 V CB 1.658 33.474 31.823 -0.012 0.000 0.999 155 V HN 0.586 nan 8.190 nan 0.000 0.426 156 F N 6.641 126.409 119.950 -0.305 0.000 2.449 156 F HA 0.716 5.234 4.527 -0.015 0.000 0.342 156 F C -0.500 175.011 175.800 -0.482 0.000 1.127 156 F CA -0.479 57.384 58.000 -0.228 0.000 0.975 156 F CB 1.644 40.566 39.000 -0.130 0.000 1.146 156 F HN 0.331 nan 8.300 nan 0.000 0.444 157 F N 0.760 120.809 119.950 0.166 0.000 2.563 157 F HA 0.687 5.204 4.527 -0.016 0.000 0.316 157 F C 0.653 176.532 175.800 0.133 0.000 1.076 157 F CA -1.287 56.794 58.000 0.134 0.000 0.921 157 F CB 1.798 40.840 39.000 0.069 0.000 1.209 157 F HN 0.504 nan 8.300 nan 0.000 0.462 158 G N 0.666 109.661 108.800 0.326 0.000 2.539 158 G HA2 0.251 4.203 3.960 -0.015 0.000 0.258 158 G HA3 0.251 4.203 3.960 -0.015 0.000 0.258 158 G C 0.292 175.329 174.900 0.230 0.000 1.202 158 G CA -0.375 44.865 45.100 0.233 0.000 0.851 158 G HN 0.817 nan 8.290 nan 0.000 0.556 159 E N 0.029 120.351 120.200 0.203 0.000 2.482 159 E HA -0.065 4.276 4.350 -0.015 0.000 0.196 159 E C 1.989 178.735 176.600 0.242 0.000 1.047 159 E CA 0.231 56.778 56.400 0.245 0.000 0.869 159 E CB 0.245 30.094 29.700 0.249 0.000 0.836 159 E HN 0.505 nan 8.360 nan 0.000 0.520 160 K N 1.636 122.146 120.400 0.185 0.000 2.001 160 K HA -0.147 4.164 4.320 -0.015 0.000 0.214 160 K C 0.352 177.065 176.600 0.190 0.000 1.050 160 K CA 1.380 57.761 56.287 0.156 0.000 0.934 160 K CB 0.056 32.634 32.500 0.131 0.000 0.718 160 K HN -0.079 nan 8.250 nan 0.000 0.443 161 D N 0.502 121.024 120.400 0.203 0.000 2.558 161 D HA -0.018 4.613 4.640 -0.015 0.000 0.221 161 D C 0.062 176.471 176.300 0.180 0.000 1.143 161 D CA -0.017 54.112 54.000 0.215 0.000 1.010 161 D CB 0.102 41.038 40.800 0.226 0.000 1.068 161 D HN 0.284 nan 8.370 nan 0.000 0.511 162 Y N 1.644 121.992 120.300 0.079 0.000 2.314 162 Y HA -0.172 4.370 4.550 -0.014 0.000 0.293 162 Y C 2.398 178.277 175.900 -0.035 0.000 1.129 162 Y CA 1.490 59.607 58.100 0.029 0.000 1.201 162 Y CB 0.345 38.827 38.460 0.038 0.000 0.999 162 Y HN 0.201 nan 8.280 nan 0.000 0.541 163 Q N 0.061 119.885 119.800 0.040 0.000 2.124 163 Q HA -0.290 4.042 4.340 -0.015 0.000 0.202 163 Q C 2.352 178.109 176.000 -0.405 0.000 0.977 163 Q CA 1.887 57.593 55.803 -0.160 0.000 0.850 163 Q CB -0.136 28.559 28.738 -0.072 0.000 0.901 163 Q HN 0.698 nan 8.270 nan 0.000 0.429 164 Q N -0.044 119.624 119.800 -0.220 0.000 2.079 164 Q HA -0.195 4.136 4.340 -0.015 0.000 0.200 164 Q C 2.114 177.892 176.000 -0.369 0.000 0.974 164 Q CA 1.280 56.941 55.803 -0.237 0.000 0.840 164 Q CB -0.167 28.625 28.738 0.091 0.000 0.898 164 Q HN 0.419 nan 8.270 nan 0.000 0.430 165 L N 0.522 121.533 121.223 -0.353 0.000 2.017 165 L HA -0.148 4.183 4.340 -0.015 0.000 0.208 165 L C 2.242 178.855 176.870 -0.429 0.000 1.073 165 L CA 1.543 56.138 54.840 -0.407 0.000 0.745 165 L CB -0.704 41.173 42.059 -0.303 0.000 0.894 165 L HN 0.156 nan 8.230 nan 0.000 0.432 166 V N -0.188 119.422 119.914 -0.507 0.000 2.324 166 V HA -0.344 3.767 4.120 -0.015 0.000 0.250 166 V C 2.601 178.490 176.094 -0.342 0.000 1.060 166 V CA 2.247 64.302 62.300 -0.408 0.000 1.042 166 V CB -0.698 30.888 31.823 -0.395 0.000 0.650 166 V HN 0.473 nan 8.190 nan 0.000 0.450 167 L N -0.971 120.015 121.223 -0.395 0.000 2.156 167 L HA -0.084 4.247 4.340 -0.015 0.000 0.208 167 L C 2.247 178.925 176.870 -0.319 0.000 1.095 167 L CA 1.347 55.964 54.840 -0.371 0.000 0.770 167 L CB -0.342 41.430 42.059 -0.479 0.000 0.914 167 L HN 0.273 nan 8.230 nan 0.000 0.439 168 I N -0.823 119.538 120.570 -0.348 0.000 2.546 168 I HA -0.204 3.958 4.170 -0.015 0.000 0.255 168 I C 2.548 178.529 176.117 -0.227 0.000 1.163 168 I CA 0.832 61.944 61.300 -0.312 0.000 1.457 168 I CB -0.273 37.433 38.000 -0.489 0.000 1.092 168 I HN 0.195 nan 8.210 nan 0.000 0.434 169 R N 0.537 120.902 120.500 -0.225 0.000 2.092 169 R HA -0.144 4.187 4.340 -0.015 0.000 0.231 169 R C 2.234 178.435 176.300 -0.164 0.000 1.119 169 R CA 1.183 57.183 56.100 -0.166 0.000 0.970 169 R CB -0.303 29.900 30.300 -0.162 0.000 0.864 169 R HN 0.496 nan 8.270 nan 0.000 0.440 170 Q N 0.550 120.230 119.800 -0.200 0.000 2.046 170 Q HA -0.139 4.192 4.340 -0.015 0.000 0.200 170 Q C 2.221 178.061 176.000 -0.267 0.000 0.975 170 Q CA 1.014 56.693 55.803 -0.208 0.000 0.836 170 Q CB -0.210 28.396 28.738 -0.220 0.000 0.896 170 Q HN 0.147 nan 8.270 nan 0.000 0.428 171 L N 0.618 121.657 121.223 -0.307 0.000 1.991 171 L HA -0.239 4.092 4.340 -0.015 0.000 0.221 171 L C 2.190 178.872 176.870 -0.312 0.000 1.079 171 L CA 1.813 56.412 54.840 -0.402 0.000 0.778 171 L CB -0.857 41.046 42.059 -0.260 0.000 0.893 171 L HN 0.007 nan 8.230 nan 0.000 0.437 172 V N -0.094 119.727 119.914 -0.156 0.000 2.392 172 V HA -0.301 3.810 4.120 -0.015 0.000 0.249 172 V C 2.731 178.797 176.094 -0.046 0.000 1.059 172 V CA 1.763 64.027 62.300 -0.060 0.000 1.051 172 V CB -1.211 30.586 31.823 -0.044 0.000 0.658 172 V HN 0.691 nan 8.190 nan 0.000 0.455 173 A N -0.447 122.321 122.820 -0.086 0.000 1.874 173 A HA -0.173 4.138 4.320 -0.015 0.000 0.214 173 A C 1.994 179.555 177.584 -0.038 0.000 1.189 173 A CA 1.626 53.629 52.037 -0.057 0.000 0.615 173 A CB -0.548 18.407 19.000 -0.074 0.000 0.830 173 A HN 0.506 nan 8.150 nan 0.000 0.443 174 D N -0.771 119.566 120.400 -0.106 0.000 2.144 174 D HA -0.082 4.549 4.640 -0.015 0.000 0.199 174 D C 0.835 177.226 176.300 0.152 0.000 0.984 174 D CA 1.063 55.013 54.000 -0.083 0.000 0.834 174 D CB -0.230 40.392 40.800 -0.296 0.000 0.955 174 D HN 0.410 nan 8.370 nan 0.000 0.465 175 F N 0.083 120.020 119.950 -0.022 0.000 2.664 175 F HA 0.157 4.678 4.527 -0.010 0.000 0.303 175 F C 0.228 176.018 175.800 -0.016 0.000 1.092 175 F CA -0.752 57.238 58.000 -0.017 0.000 1.305 175 F CB -1.136 37.855 39.000 -0.014 0.000 1.054 175 F HN -0.151 nan 8.300 nan 0.000 0.565 176 N N 0.351 119.142 118.700 0.151 0.000 2.735 176 N HA -0.231 4.500 4.740 -0.015 0.000 0.248 176 N C -0.674 174.875 175.510 0.066 0.000 1.083 176 N CA 0.233 53.329 53.050 0.077 0.000 0.703 176 N CB -1.811 36.711 38.487 0.058 0.000 1.005 176 N HN 0.210 nan 8.380 nan 0.000 0.550 177 L N -0.098 121.172 121.223 0.079 0.000 2.416 177 L HA 0.199 4.530 4.340 -0.015 0.000 0.272 177 L C 0.759 177.646 176.870 0.028 0.000 1.161 177 L CA -0.027 54.849 54.840 0.060 0.000 0.845 177 L CB 0.433 42.537 42.059 0.076 0.000 1.119 177 L HN 0.128 nan 8.230 nan 0.000 0.464 178 D N 3.518 123.929 120.400 0.018 0.000 2.540 178 D HA 0.388 5.019 4.640 -0.015 0.000 0.251 178 D C -1.082 175.219 176.300 0.001 0.000 1.159 178 D CA -0.135 53.869 54.000 0.006 0.000 0.974 178 D CB 0.865 41.666 40.800 0.001 0.000 0.996 178 D HN 0.187 nan 8.370 nan 0.000 0.512 179 V N 1.763 121.676 119.914 -0.000 0.000 2.932 179 V HA 0.760 4.871 4.120 -0.015 0.000 0.307 179 V C -1.085 174.996 176.094 -0.022 0.000 1.147 179 V CA -0.741 61.556 62.300 -0.005 0.000 0.951 179 V CB 1.929 33.758 31.823 0.011 0.000 1.031 179 V HN 0.519 nan 8.190 nan 0.000 0.426 180 A N 5.530 128.323 122.820 -0.044 0.000 2.309 180 A HA 0.656 4.968 4.320 -0.015 0.000 0.290 180 A C -0.323 177.193 177.584 -0.113 0.000 1.206 180 A CA -0.288 51.703 52.037 -0.076 0.000 0.850 180 A CB 0.630 19.575 19.000 -0.092 0.000 1.118 180 A HN 1.145 nan 8.150 nan 0.000 0.523 181 V N 4.263 124.129 119.914 -0.079 0.000 2.427 181 V HA 0.193 4.304 4.120 -0.015 0.000 0.268 181 V C 0.097 176.110 176.094 -0.135 0.000 1.046 181 V CA -0.164 62.100 62.300 -0.060 0.000 0.970 181 V CB 0.669 32.493 31.823 0.001 0.000 1.001 181 V HN 0.546 nan 8.190 nan 0.000 0.476 182 V N 4.608 124.357 119.914 -0.275 0.000 2.347 182 V HA 0.652 4.763 4.120 -0.015 0.000 0.280 182 V C 0.790 176.851 176.094 -0.056 0.000 1.021 182 V CA -0.356 61.773 62.300 -0.285 0.000 0.847 182 V CB 1.508 32.918 31.823 -0.689 0.000 0.990 182 V HN 0.913 nan 8.190 nan 0.000 0.444 183 G N 3.618 112.439 108.800 0.035 0.000 2.322 183 G HA2 0.570 4.521 3.960 -0.015 0.000 0.309 183 G HA3 0.570 4.521 3.960 -0.015 0.000 0.309 183 G C -0.818 174.168 174.900 0.142 0.000 1.121 183 G CA -0.366 44.806 45.100 0.121 0.000 0.886 183 G HN 0.541 nan 8.290 nan 0.000 0.447 184 V N 4.610 124.632 119.914 0.180 0.000 2.398 184 V HA 0.283 4.394 4.120 -0.015 0.000 0.286 184 V C -1.977 174.203 176.094 0.144 0.000 1.026 184 V CA -1.731 60.671 62.300 0.170 0.000 0.868 184 V CB 2.026 33.968 31.823 0.198 0.000 0.982 184 V HN 0.575 nan 8.190 nan 0.000 0.443 185 P HA 0.006 nan 4.420 nan 0.000 0.261 185 P C 0.131 177.486 177.300 0.092 0.000 1.173 185 P CA 0.351 63.510 63.100 0.098 0.000 0.760 185 P CB 0.063 31.809 31.700 0.076 0.000 0.783 186 T N 2.625 117.231 114.554 0.088 0.000 2.905 186 T HA 0.041 4.382 4.350 -0.015 0.000 0.299 186 T C 0.529 175.257 174.700 0.046 0.000 1.024 186 T CA -0.238 61.904 62.100 0.071 0.000 1.151 186 T CB -0.078 68.827 68.868 0.061 0.000 0.987 186 T HN 0.061 nan 8.240 nan 0.000 0.535 187 V N 5.660 125.597 119.914 0.038 0.000 2.508 187 V HA 0.248 4.359 4.120 -0.015 0.000 0.281 187 V C 0.779 176.865 176.094 -0.014 0.000 1.041 187 V CA -0.099 62.213 62.300 0.019 0.000 1.016 187 V CB 0.357 32.200 31.823 0.032 0.000 0.984 187 V HN 0.729 nan 8.190 nan 0.000 0.478 188 R N 3.336 123.830 120.500 -0.011 0.000 2.778 188 R HA 0.502 4.833 4.340 -0.015 0.000 0.277 188 R C -0.367 175.917 176.300 -0.027 0.000 0.977 188 R CA -0.932 55.154 56.100 -0.023 0.000 0.950 188 R CB 1.740 32.035 30.300 -0.008 0.000 1.165 188 R HN 0.650 nan 8.270 nan 0.000 0.474 189 E N 0.676 120.855 120.200 -0.036 0.000 2.410 189 E HA -0.010 4.331 4.350 -0.015 0.000 0.255 189 E C 0.893 177.482 176.600 -0.017 0.000 1.194 189 E CA 0.183 56.566 56.400 -0.028 0.000 0.955 189 E CB 0.496 30.177 29.700 -0.033 0.000 0.988 189 E HN 0.739 nan 8.360 nan 0.000 0.461 190 A N 1.831 124.643 122.820 -0.014 0.000 1.948 190 A HA -0.232 4.079 4.320 -0.015 0.000 0.220 190 A C 1.476 179.054 177.584 -0.010 0.000 1.177 190 A CA 2.214 54.245 52.037 -0.010 0.000 0.636 190 A CB -0.536 18.459 19.000 -0.009 0.000 0.815 190 A HN 0.654 nan 8.150 nan 0.000 0.449 191 D N -2.636 117.756 120.400 -0.013 0.000 2.340 191 D HA 0.293 4.924 4.640 -0.015 0.000 0.220 191 D C 1.121 177.414 176.300 -0.012 0.000 1.039 191 D CA 1.008 55.000 54.000 -0.013 0.000 0.866 191 D CB -0.418 40.373 40.800 -0.014 0.000 0.913 191 D HN 0.854 nan 8.370 nan 0.000 0.523 192 G N 0.082 108.875 108.800 -0.012 0.000 2.179 192 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.220 192 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.220 192 G C -0.013 174.879 174.900 -0.013 0.000 0.990 192 G CA -0.094 45.000 45.100 -0.009 0.000 0.646 192 G HN 0.446 nan 8.290 nan 0.000 0.517 193 L N 2.244 123.456 121.223 -0.019 0.000 2.654 193 L HA 0.594 4.925 4.340 -0.015 0.000 0.271 193 L C 1.192 178.042 176.870 -0.034 0.000 1.169 193 L CA 0.417 55.242 54.840 -0.025 0.000 0.947 193 L CB -0.192 41.850 42.059 -0.028 0.000 1.232 193 L HN 1.072 nan 8.230 nan 0.000 0.486 194 A N 7.410 130.214 122.820 -0.027 0.000 2.573 194 A HA 0.047 4.358 4.320 -0.015 0.000 0.250 194 A C 0.784 178.322 177.584 -0.077 0.000 1.049 194 A CA -0.004 52.013 52.037 -0.034 0.000 0.767 194 A CB -0.386 18.608 19.000 -0.010 0.000 0.965 194 A HN 0.802 nan 8.150 nan 0.000 0.514 195 M N 2.287 121.808 119.600 -0.132 0.000 2.245 195 M HA 0.193 4.664 4.480 -0.015 0.000 0.335 195 M C 0.708 176.814 176.300 -0.323 0.000 1.155 195 M CA 1.070 56.201 55.300 -0.282 0.000 1.055 195 M CB 0.178 32.505 32.600 -0.455 0.000 1.670 195 M HN 0.993 nan 8.290 nan 0.000 0.447 196 S N 0.705 116.212 115.700 -0.320 0.000 2.611 196 S HA 0.302 4.764 4.470 -0.015 0.000 0.270 196 S C 0.351 174.932 174.600 -0.033 0.000 1.131 196 S CA -0.183 57.944 58.200 -0.121 0.000 0.826 196 S CB 1.046 64.243 63.200 -0.005 0.000 1.095 196 S HN 0.754 nan 8.310 nan 0.000 0.461 197 S N 1.597 117.373 115.700 0.128 0.000 2.528 197 S HA 0.157 4.618 4.470 -0.015 0.000 0.219 197 S C 1.431 176.116 174.600 0.142 0.000 0.985 197 S CA -0.054 58.238 58.200 0.154 0.000 0.914 197 S CB -0.356 62.986 63.200 0.238 0.000 0.776 197 S HN 0.696 nan 8.310 nan 0.000 0.526 198 R N 1.664 122.276 120.500 0.186 0.000 2.148 198 R HA 0.133 4.464 4.340 -0.015 0.000 0.223 198 R C 1.414 177.816 176.300 0.170 0.000 1.088 198 R CA 0.927 57.212 56.100 0.308 0.000 0.985 198 R CB -0.418 30.009 30.300 0.210 0.000 0.880 198 R HN 0.373 nan 8.270 nan 0.000 0.451 199 N N 1.536 120.257 118.700 0.034 0.000 2.247 199 N HA -0.222 4.510 4.740 -0.015 0.000 0.189 199 N C 1.546 177.011 175.510 -0.073 0.000 1.009 199 N CA 1.501 54.539 53.050 -0.019 0.000 0.872 199 N CB -0.226 38.232 38.487 -0.048 0.000 0.980 199 N HN 0.480 nan 8.380 nan 0.000 0.436 200 R N -1.009 119.370 120.500 -0.201 0.000 2.276 200 R HA 0.077 4.408 4.340 -0.015 0.000 0.196 200 R C 0.966 177.053 176.300 -0.355 0.000 0.961 200 R CA 0.392 56.317 56.100 -0.291 0.000 1.024 200 R CB -0.418 29.677 30.300 -0.341 0.000 0.940 200 R HN 0.179 nan 8.270 nan 0.000 0.480 201 Y N 1.749 122.052 120.300 0.004 0.000 2.457 201 Y HA 0.153 4.694 4.550 -0.015 0.000 0.292 201 Y C 0.772 176.670 175.900 -0.003 0.000 1.125 201 Y CA -0.113 57.988 58.100 0.001 0.000 1.254 201 Y CB -0.082 38.379 38.460 0.002 0.000 1.012 201 Y HN -0.088 nan 8.280 nan 0.000 0.555 202 L N 2.454 123.733 121.223 0.092 0.000 2.418 202 L HA 0.090 4.421 4.340 -0.015 0.000 0.274 202 L C 0.353 177.241 176.870 0.030 0.000 1.135 202 L CA -0.644 54.230 54.840 0.056 0.000 0.870 202 L CB -0.035 42.042 42.059 0.031 0.000 1.154 202 L HN 0.202 nan 8.230 nan 0.000 0.462 203 D N 4.084 124.503 120.400 0.032 0.000 2.354 203 D HA 0.030 4.661 4.640 -0.015 0.000 0.238 203 D C -1.886 174.419 176.300 0.007 0.000 1.250 203 D CA -1.529 52.481 54.000 0.017 0.000 0.911 203 D CB 0.221 41.032 40.800 0.018 0.000 1.163 203 D HN 0.180 nan 8.370 nan 0.000 0.456 204 P HA -0.113 nan 4.420 nan 0.000 0.218 204 P C 1.113 178.412 177.300 -0.001 0.000 1.148 204 P CA 2.380 65.479 63.100 -0.002 0.000 0.822 204 P CB -0.069 31.629 31.700 -0.003 0.000 0.784 205 A N -0.168 122.652 122.820 0.001 0.000 1.855 205 A HA -0.240 4.071 4.320 -0.015 0.000 0.215 205 A C 2.221 179.805 177.584 -0.000 0.000 1.191 205 A CA 1.548 53.585 52.037 -0.000 0.000 0.613 205 A CB -1.278 17.723 19.000 0.001 0.000 0.829 205 A HN 0.190 nan 8.150 nan 0.000 0.442 206 Q N -1.214 118.588 119.800 0.003 0.000 2.119 206 Q HA -0.173 4.158 4.340 -0.015 0.000 0.201 206 Q C 2.284 178.285 176.000 0.001 0.000 0.972 206 Q CA 1.389 57.194 55.803 0.004 0.000 0.847 206 Q CB -0.214 28.531 28.738 0.012 0.000 0.903 206 Q HN 0.465 nan 8.270 nan 0.000 0.433 207 R N 1.231 121.731 120.500 0.001 0.000 2.096 207 R HA -0.083 4.248 4.340 -0.015 0.000 0.235 207 R C 1.835 178.130 176.300 -0.008 0.000 1.127 207 R CA 1.679 57.777 56.100 -0.005 0.000 0.968 207 R CB -0.712 29.584 30.300 -0.008 0.000 0.861 207 R HN 0.281 nan 8.270 nan 0.000 0.440 208 A N -0.208 122.609 122.820 -0.007 0.000 1.898 208 A HA 0.162 4.473 4.320 -0.015 0.000 0.214 208 A C 2.283 179.862 177.584 -0.008 0.000 1.183 208 A CA 1.238 53.270 52.037 -0.008 0.000 0.622 208 A CB -0.832 18.164 19.000 -0.007 0.000 0.824 208 A HN 0.395 nan 8.150 nan 0.000 0.444 209 A N -0.057 122.758 122.820 -0.007 0.000 2.019 209 A HA 0.210 4.521 4.320 -0.015 0.000 0.219 209 A C 2.354 179.932 177.584 -0.011 0.000 1.164 209 A CA 1.745 53.777 52.037 -0.008 0.000 0.644 209 A CB -0.775 18.220 19.000 -0.007 0.000 0.805 209 A HN 0.993 nan 8.150 nan 0.000 0.449 210 A N -0.473 122.341 122.820 -0.010 0.000 2.015 210 A HA 0.043 4.354 4.320 -0.015 0.000 0.219 210 A C 2.002 179.578 177.584 -0.014 0.000 1.163 210 A CA 1.459 53.489 52.037 -0.012 0.000 0.646 210 A CB -0.728 18.266 19.000 -0.010 0.000 0.806 210 A HN 0.393 nan 8.150 nan 0.000 0.448 211 V N -0.219 119.687 119.914 -0.013 0.000 2.828 211 V HA -0.242 3.869 4.120 -0.015 0.000 0.260 211 V C 2.792 178.879 176.094 -0.013 0.000 1.101 211 V CA 1.543 63.835 62.300 -0.013 0.000 1.123 211 V CB -1.098 30.717 31.823 -0.013 0.000 0.704 211 V HN 0.608 nan 8.190 nan 0.000 0.493 212 A N -0.420 122.392 122.820 -0.013 0.000 2.066 212 A HA -0.032 4.279 4.320 -0.015 0.000 0.218 212 A C 2.031 179.607 177.584 -0.014 0.000 1.157 212 A CA 1.081 53.111 52.037 -0.012 0.000 0.670 212 A CB -0.284 18.709 19.000 -0.013 0.000 0.804 212 A HN 0.448 nan 8.150 nan 0.000 0.453 213 L N 0.565 121.778 121.223 -0.017 0.000 2.005 213 L HA -0.164 4.167 4.340 -0.015 0.000 0.207 213 L C 3.011 179.875 176.870 -0.011 0.000 1.072 213 L CA 2.404 57.233 54.840 -0.020 0.000 0.744 213 L CB -0.821 41.222 42.059 -0.027 0.000 0.895 213 L HN 0.510 nan 8.230 nan 0.000 0.433 214 S N -0.574 115.121 115.700 -0.009 0.000 2.368 214 S HA -0.157 4.305 4.470 -0.015 0.000 0.224 214 S C 2.176 176.777 174.600 0.002 0.000 1.029 214 S CA 0.788 58.986 58.200 -0.003 0.000 0.988 214 S CB -0.960 62.238 63.200 -0.004 0.000 0.838 214 S HN 0.342 nan 8.310 nan 0.000 0.462 215 A N 2.791 125.610 122.820 -0.003 0.000 1.873 215 A HA 0.107 4.418 4.320 -0.015 0.000 0.218 215 A C 2.610 180.196 177.584 0.004 0.000 1.193 215 A CA 2.271 54.306 52.037 -0.003 0.000 0.629 215 A CB -1.700 17.295 19.000 -0.008 0.000 0.826 215 A HN 0.888 nan 8.150 nan 0.000 0.447 216 A N -0.504 122.317 122.820 0.001 0.000 1.927 216 A HA -0.172 4.139 4.320 -0.015 0.000 0.220 216 A C 2.210 179.802 177.584 0.014 0.000 1.185 216 A CA 1.888 53.929 52.037 0.005 0.000 0.639 216 A CB -0.655 18.345 19.000 -0.001 0.000 0.820 216 A HN 0.518 nan 8.150 nan 0.000 0.451 217 L N -1.827 119.404 121.223 0.013 0.000 2.131 217 L HA -0.067 4.264 4.340 -0.015 0.000 0.206 217 L C 2.832 179.725 176.870 0.037 0.000 1.087 217 L CA 1.591 56.440 54.840 0.015 0.000 0.767 217 L CB -0.608 41.453 42.059 0.004 0.000 0.917 217 L HN 0.509 nan 8.230 nan 0.000 0.441 218 T N -0.536 114.049 114.554 0.052 0.000 2.951 218 T HA -0.025 4.316 4.350 -0.015 0.000 0.268 218 T C 1.829 176.634 174.700 0.175 0.000 1.073 218 T CA 1.113 63.281 62.100 0.114 0.000 1.134 218 T CB 0.119 69.045 68.868 0.097 0.000 0.884 218 T HN 0.349 nan 8.240 nan 0.000 0.479 219 A N 1.346 124.217 122.820 0.085 0.000 1.855 219 A HA 0.303 4.614 4.320 -0.015 0.000 0.215 219 A C 2.807 180.445 177.584 0.089 0.000 1.191 219 A CA 1.876 53.957 52.037 0.073 0.000 0.613 219 A CB -1.521 17.496 19.000 0.028 0.000 0.829 219 A HN 0.667 nan 8.150 nan 0.000 0.442 220 A N 0.020 122.873 122.820 0.055 0.000 1.915 220 A HA -0.062 4.249 4.320 -0.015 0.000 0.220 220 A C 2.508 180.108 177.584 0.027 0.000 1.198 220 A CA 2.864 54.922 52.037 0.034 0.000 0.647 220 A CB -1.169 17.841 19.000 0.018 0.000 0.825 220 A HN 1.229 nan 8.150 nan 0.000 0.456 221 A N -1.440 121.400 122.820 0.034 0.000 1.930 221 A HA -0.078 4.233 4.320 -0.015 0.000 0.217 221 A C 1.913 179.396 177.584 -0.169 0.000 1.175 221 A CA 1.829 53.830 52.037 -0.059 0.000 0.627 221 A CB -0.757 18.200 19.000 -0.072 0.000 0.815 221 A HN 0.702 nan 8.150 nan 0.000 0.443 222 H N -0.523 118.543 119.070 -0.007 0.000 2.403 222 H HA 0.237 4.784 4.556 -0.015 0.000 0.298 222 H C 2.284 177.610 175.328 -0.004 0.000 1.059 222 H CA 1.083 57.128 56.048 -0.005 0.000 1.363 222 H CB -0.165 29.595 29.762 -0.004 0.000 1.410 222 H HN 0.489 nan 8.280 nan 0.000 0.528 223 A N 0.879 123.755 122.820 0.094 0.000 2.172 223 A HA 0.000 4.312 4.320 -0.015 0.000 0.216 223 A C 2.376 179.970 177.584 0.017 0.000 1.154 223 A CA 1.102 53.167 52.037 0.047 0.000 0.701 223 A CB -0.786 18.235 19.000 0.036 0.000 0.789 223 A HN 0.462 nan 8.150 nan 0.000 0.465 224 A N -0.009 122.809 122.820 -0.003 0.000 2.067 224 A HA -0.043 4.268 4.320 -0.015 0.000 0.219 224 A C 2.341 179.914 177.584 -0.018 0.000 1.158 224 A CA 2.061 54.087 52.037 -0.018 0.000 0.661 224 A CB -1.274 17.702 19.000 -0.040 0.000 0.801 224 A HN 0.775 nan 8.150 nan 0.000 0.452 225 T N -1.964 112.581 114.554 -0.016 0.000 2.778 225 T HA -0.060 4.281 4.350 -0.015 0.000 0.269 225 T C 1.632 176.331 174.700 -0.002 0.000 1.050 225 T CA 1.530 63.624 62.100 -0.009 0.000 1.137 225 T CB -0.536 68.331 68.868 -0.002 0.000 0.860 225 T HN 0.636 nan 8.240 nan 0.000 0.468 226 A N 1.201 124.023 122.820 0.003 0.000 2.252 226 A HA 0.583 4.894 4.320 -0.015 0.000 0.207 226 A C 1.359 178.943 177.584 0.001 0.000 1.194 226 A CA 0.427 52.466 52.037 0.004 0.000 0.809 226 A CB -1.249 17.756 19.000 0.008 0.000 0.814 226 A HN 1.541 nan 8.150 nan 0.000 0.482 227 G N -2.793 106.005 108.800 -0.003 0.000 2.661 227 G HA2 0.248 4.199 3.960 -0.015 0.000 0.685 227 G HA3 0.248 4.199 3.960 -0.015 0.000 0.685 227 G C 0.800 175.698 174.900 -0.005 0.000 1.298 227 G CA -0.184 44.913 45.100 -0.005 0.000 0.855 227 G HN 1.292 nan 8.290 nan 0.000 0.560 228 A N -0.676 122.141 122.820 -0.005 0.000 1.883 228 A HA -0.088 4.223 4.320 -0.015 0.000 0.217 228 A C 2.339 179.922 177.584 -0.001 0.000 1.186 228 A CA 2.905 54.939 52.037 -0.005 0.000 0.624 228 A CB -0.539 18.458 19.000 -0.005 0.000 0.822 228 A HN 1.349 nan 8.150 nan 0.000 0.444 229 Q N -0.453 119.348 119.800 0.001 0.000 2.119 229 Q HA 0.022 4.353 4.340 -0.015 0.000 0.201 229 Q C 2.065 178.068 176.000 0.005 0.000 0.972 229 Q CA 1.878 57.683 55.803 0.003 0.000 0.847 229 Q CB -0.593 28.147 28.738 0.003 0.000 0.903 229 Q HN 0.582 nan 8.270 nan 0.000 0.433 230 A N 0.262 123.085 122.820 0.005 0.000 1.877 230 A HA -0.106 4.205 4.320 -0.015 0.000 0.216 230 A C 2.285 179.875 177.584 0.009 0.000 1.186 230 A CA 1.932 53.974 52.037 0.007 0.000 0.620 230 A CB -1.248 17.757 19.000 0.008 0.000 0.822 230 A HN 0.498 nan 8.150 nan 0.000 0.443 231 A N -0.310 122.515 122.820 0.007 0.000 1.865 231 A HA -0.119 4.192 4.320 -0.015 0.000 0.217 231 A C 2.223 179.813 177.584 0.009 0.000 1.191 231 A CA 1.698 53.740 52.037 0.008 0.000 0.623 231 A CB -0.704 18.296 19.000 -0.001 0.000 0.826 231 A HN 0.477 nan 8.150 nan 0.000 0.444 232 L N -0.678 120.550 121.223 0.008 0.000 2.056 232 L HA -0.188 4.143 4.340 -0.015 0.000 0.207 232 L C 2.174 179.051 176.870 0.012 0.000 1.078 232 L CA 1.533 56.379 54.840 0.011 0.000 0.749 232 L CB -0.605 41.461 42.059 0.012 0.000 0.901 232 L HN 0.313 nan 8.230 nan 0.000 0.433 233 D N 0.041 120.447 120.400 0.010 0.000 2.117 233 D HA -0.157 4.474 4.640 -0.015 0.000 0.197 233 D C 2.218 178.524 176.300 0.010 0.000 0.987 233 D CA 1.385 55.391 54.000 0.009 0.000 0.829 233 D CB -0.167 40.638 40.800 0.008 0.000 0.961 233 D HN 0.312 nan 8.370 nan 0.000 0.460 234 A N 1.183 124.010 122.820 0.012 0.000 1.865 234 A HA -0.128 4.183 4.320 -0.015 0.000 0.217 234 A C 2.342 179.933 177.584 0.012 0.000 1.191 234 A CA 2.634 54.679 52.037 0.013 0.000 0.623 234 A CB -1.025 17.986 19.000 0.020 0.000 0.826 234 A HN 0.242 nan 8.150 nan 0.000 0.444 235 A N -0.359 122.468 122.820 0.013 0.000 1.883 235 A HA -0.218 4.093 4.320 -0.015 0.000 0.217 235 A C 2.206 179.794 177.584 0.007 0.000 1.186 235 A CA 2.395 54.438 52.037 0.011 0.000 0.624 235 A CB -0.468 18.539 19.000 0.012 0.000 0.822 235 A HN 0.502 nan 8.150 nan 0.000 0.444 236 R N -0.029 120.476 120.500 0.008 0.000 2.115 236 R HA 0.057 4.389 4.340 -0.015 0.000 0.230 236 R C 2.052 178.354 176.300 0.004 0.000 1.111 236 R CA 1.672 57.776 56.100 0.007 0.000 0.976 236 R CB -0.702 29.604 30.300 0.010 0.000 0.870 236 R HN 0.401 nan 8.270 nan 0.000 0.445 237 A N -0.301 122.522 122.820 0.004 0.000 1.898 237 A HA -0.061 4.250 4.320 -0.015 0.000 0.216 237 A C 2.234 179.818 177.584 0.000 0.000 1.181 237 A CA 1.618 53.657 52.037 0.003 0.000 0.620 237 A CB -0.614 18.388 19.000 0.003 0.000 0.819 237 A HN 0.173 nan 8.150 nan 0.000 0.442 238 V N 0.213 120.127 119.914 0.000 0.000 2.358 238 V HA -0.244 3.868 4.120 -0.015 0.000 0.246 238 V C 2.568 178.659 176.094 -0.005 0.000 1.047 238 V CA 1.894 64.192 62.300 -0.002 0.000 1.035 238 V CB -0.838 30.984 31.823 -0.002 0.000 0.658 238 V HN 0.561 nan 8.190 nan 0.000 0.452 239 L N -0.085 121.135 121.223 -0.005 0.000 2.012 239 L HA -0.219 4.113 4.340 -0.015 0.000 0.210 239 L C 2.268 179.134 176.870 -0.007 0.000 1.073 239 L CA 1.695 56.530 54.840 -0.009 0.000 0.748 239 L CB -0.868 41.184 42.059 -0.011 0.000 0.891 239 L HN 0.304 nan 8.230 nan 0.000 0.431 240 D N 0.164 120.561 120.400 -0.004 0.000 2.309 240 D HA -0.126 4.505 4.640 -0.015 0.000 0.212 240 D C 1.972 178.270 176.300 -0.004 0.000 0.968 240 D CA 1.262 55.260 54.000 -0.003 0.000 0.882 240 D CB 0.019 40.819 40.800 -0.001 0.000 0.918 240 D HN 0.363 nan 8.370 nan 0.000 0.503 241 A N -0.148 122.670 122.820 -0.004 0.000 2.218 241 A HA 0.447 4.758 4.320 -0.015 0.000 0.209 241 A C 1.120 178.700 177.584 -0.006 0.000 1.168 241 A CA 0.282 52.316 52.037 -0.005 0.000 0.804 241 A CB 0.136 19.133 19.000 -0.005 0.000 0.834 241 A HN 0.152 nan 8.150 nan 0.000 0.482 242 A N 1.610 124.426 122.820 -0.007 0.000 2.290 242 A HA 0.631 4.942 4.320 -0.015 0.000 0.310 242 A C -2.451 175.128 177.584 -0.007 0.000 1.202 242 A CA -1.576 50.456 52.037 -0.008 0.000 0.837 242 A CB 0.259 19.252 19.000 -0.010 0.000 1.139 242 A HN 0.245 nan 8.150 nan 0.000 0.509 243 P HA 0.399 nan 4.420 nan 0.000 0.282 243 P C 0.593 177.889 177.300 -0.007 0.000 1.249 243 P CA 0.826 63.922 63.100 -0.006 0.000 0.806 243 P CB 1.216 32.913 31.700 -0.004 0.000 0.984 244 G N 0.985 109.781 108.800 -0.007 0.000 2.221 244 G HA2 -0.159 3.792 3.960 -0.015 0.000 0.265 244 G HA3 -0.159 3.792 3.960 -0.015 0.000 0.265 244 G C -0.250 174.644 174.900 -0.010 0.000 1.041 244 G CA -0.061 45.034 45.100 -0.007 0.000 0.807 244 G HN 0.526 nan 8.290 nan 0.000 0.502 245 V N 0.357 120.263 119.914 -0.013 0.000 2.304 245 V HA 0.725 4.836 4.120 -0.015 0.000 0.278 245 V C 0.519 176.600 176.094 -0.021 0.000 1.018 245 V CA -0.307 61.982 62.300 -0.019 0.000 0.814 245 V CB 1.423 33.235 31.823 -0.019 0.000 1.021 245 V HN 1.111 nan 8.190 nan 0.000 0.440 246 A N 5.339 128.144 122.820 -0.025 0.000 2.341 246 A HA 0.667 4.978 4.320 -0.015 0.000 0.326 246 A C -0.209 177.353 177.584 -0.038 0.000 1.402 246 A CA -0.383 51.640 52.037 -0.024 0.000 0.957 246 A CB 0.542 19.531 19.000 -0.018 0.000 1.151 246 A HN 0.610 nan 8.150 nan 0.000 0.533 247 V N 3.755 123.647 119.914 -0.038 0.000 2.439 247 V HA 0.050 4.161 4.120 -0.015 0.000 0.271 247 V C 0.519 176.581 176.094 -0.054 0.000 1.040 247 V CA 0.190 62.455 62.300 -0.060 0.000 1.002 247 V CB 0.704 32.502 31.823 -0.040 0.000 1.000 247 V HN 0.912 nan 8.190 nan 0.000 0.477 248 D N 3.057 123.390 120.400 -0.113 0.000 2.201 248 D HA 0.086 4.717 4.640 -0.015 0.000 0.209 248 D C 0.103 176.439 176.300 0.060 0.000 0.961 248 D CA 1.432 55.406 54.000 -0.043 0.000 0.861 248 D CB 0.284 41.051 40.800 -0.055 0.000 0.997 248 D HN 0.721 nan 8.370 nan 0.000 0.486 249 Y N -1.513 118.797 120.300 0.016 0.000 2.625 249 Y HA 0.614 5.155 4.550 -0.015 0.000 0.338 249 Y C -1.604 174.304 175.900 0.012 0.000 1.123 249 Y CA -1.735 56.374 58.100 0.016 0.000 1.046 249 Y CB 1.195 39.668 38.460 0.021 0.000 1.299 249 Y HN -0.236 nan 8.280 nan 0.000 0.464 250 L N 1.788 123.161 121.223 0.249 0.000 2.491 250 L HA 0.641 4.973 4.340 -0.015 0.000 0.267 250 L C -1.559 175.411 176.870 0.168 0.000 0.971 250 L CA -0.306 54.637 54.840 0.172 0.000 0.857 250 L CB 1.825 43.925 42.059 0.069 0.000 1.226 250 L HN 0.860 nan 8.230 nan 0.000 0.408 251 E N 3.974 124.280 120.200 0.178 0.000 2.292 251 E HA 0.488 4.829 4.350 -0.015 0.000 0.272 251 E C -1.804 174.821 176.600 0.043 0.000 0.881 251 E CA -0.943 55.507 56.400 0.082 0.000 0.754 251 E CB 2.979 32.694 29.700 0.025 0.000 1.201 251 E HN 0.536 nan 8.360 nan 0.000 0.425 252 L N 3.090 124.322 121.223 0.015 0.000 2.296 252 L HA 0.536 4.867 4.340 -0.015 0.000 0.286 252 L C -1.059 175.804 176.870 -0.011 0.000 1.023 252 L CA -0.188 54.650 54.840 -0.004 0.000 0.812 252 L CB 0.652 42.708 42.059 -0.004 0.000 1.223 252 L HN 0.418 nan 8.230 nan 0.000 0.421 253 R N 1.859 122.349 120.500 -0.018 0.000 2.855 253 R HA 0.415 4.746 4.340 -0.015 0.000 0.266 253 R C -1.183 175.112 176.300 -0.009 0.000 1.034 253 R CA -0.841 55.252 56.100 -0.012 0.000 0.944 253 R CB 1.218 31.515 30.300 -0.005 0.000 1.219 253 R HN 0.836 nan 8.270 nan 0.000 0.474 254 D N -0.595 119.805 120.400 -0.000 0.000 2.384 254 D HA 0.040 4.671 4.640 -0.015 0.000 0.244 254 D C 1.453 177.775 176.300 0.035 0.000 1.251 254 D CA -0.413 53.590 54.000 0.006 0.000 0.961 254 D CB 0.427 41.228 40.800 0.002 0.000 1.116 254 D HN 0.582 nan 8.370 nan 0.000 0.484 255 I N -3.667 116.932 120.570 0.048 0.000 2.916 255 I HA 0.176 4.337 4.170 -0.015 0.000 0.267 255 I C 1.484 177.702 176.117 0.168 0.000 1.263 255 I CA 0.835 62.207 61.300 0.119 0.000 1.471 255 I CB -0.405 37.653 38.000 0.097 0.000 1.089 255 I HN 0.391 nan 8.210 nan 0.000 0.468 256 G N 0.725 109.565 108.800 0.068 0.000 3.233 256 G HA2 0.377 4.328 3.960 -0.015 0.000 0.234 256 G HA3 0.377 4.328 3.960 -0.015 0.000 0.234 256 G C 0.882 175.782 174.900 0.000 0.000 1.137 256 G CA -0.230 44.875 45.100 0.009 0.000 0.763 256 G HN 0.449 nan 8.290 nan 0.000 0.549 257 L N -1.489 119.764 121.223 0.049 0.000 4.560 257 L HA -0.171 4.160 4.340 -0.015 0.000 0.415 257 L C 1.581 178.440 176.870 -0.018 0.000 1.123 257 L CA -0.039 54.816 54.840 0.025 0.000 0.991 257 L CB -1.815 40.252 42.059 0.013 0.000 2.127 257 L HN 0.369 nan 8.230 nan 0.000 0.765 258 G N -0.048 108.741 108.800 -0.018 0.000 2.508 258 G HA2 0.502 4.453 3.960 -0.015 0.000 0.278 258 G HA3 0.502 4.453 3.960 -0.015 0.000 0.278 258 G C -2.511 172.377 174.900 -0.019 0.000 1.389 258 G CA -0.691 44.395 45.100 -0.025 0.000 1.050 258 G HN 0.022 nan 8.290 nan 0.000 0.522 259 P HA 0.131 nan 4.420 nan 0.000 0.271 259 P C 0.249 177.541 177.300 -0.013 0.000 1.216 259 P CA -0.279 62.812 63.100 -0.016 0.000 0.771 259 P CB 0.627 32.318 31.700 -0.015 0.000 0.864 260 M N 4.132 123.725 119.600 -0.012 0.000 2.327 260 M HA 0.190 4.661 4.480 -0.015 0.000 0.353 260 M C -2.345 173.949 176.300 -0.010 0.000 1.539 260 M CA -1.545 53.749 55.300 -0.011 0.000 1.039 260 M CB -1.201 31.393 32.600 -0.011 0.000 1.967 260 M HN 0.167 nan 8.290 nan 0.000 0.459 261 P HA 0.327 nan 4.420 nan 0.000 0.278 261 P C 0.748 178.043 177.300 -0.009 0.000 1.258 261 P CA -0.642 62.453 63.100 -0.009 0.000 0.811 261 P CB 1.206 32.901 31.700 -0.008 0.000 1.063 262 L N -0.139 121.080 121.223 -0.008 0.000 2.051 262 L HA -0.171 4.160 4.340 -0.015 0.000 0.214 262 L C 1.452 178.318 176.870 -0.008 0.000 1.076 262 L CA 1.755 56.591 54.840 -0.007 0.000 0.758 262 L CB -0.557 41.499 42.059 -0.006 0.000 0.890 262 L HN 0.614 nan 8.230 nan 0.000 0.433 263 N N -2.138 116.557 118.700 -0.008 0.000 3.157 263 N HA 0.540 5.272 4.740 -0.015 0.000 0.291 263 N C -0.030 175.473 175.510 -0.011 0.000 1.515 263 N CA 0.051 53.095 53.050 -0.010 0.000 0.807 263 N CB 1.696 40.178 38.487 -0.009 0.000 1.672 263 N HN 0.062 nan 8.380 nan 0.000 0.592 264 G N -0.054 108.739 108.800 -0.013 0.000 2.660 264 G HA2 -0.173 3.778 3.960 -0.015 0.000 0.247 264 G HA3 -0.173 3.778 3.960 -0.015 0.000 0.247 264 G C -0.936 173.955 174.900 -0.015 0.000 1.328 264 G CA -0.346 44.746 45.100 -0.013 0.000 0.884 264 G HN 0.691 nan 8.290 nan 0.000 0.531 265 S N 0.009 115.701 115.700 -0.013 0.000 2.572 265 S HA 0.607 5.068 4.470 -0.015 0.000 0.279 265 S C 0.860 175.451 174.600 -0.016 0.000 1.341 265 S CA 0.799 58.990 58.200 -0.015 0.000 1.043 265 S CB 1.117 64.312 63.200 -0.007 0.000 0.887 265 S HN 1.955 nan 8.310 nan 0.000 0.516 266 G N 0.728 109.511 108.800 -0.027 0.000 2.663 266 G HA2 0.668 4.619 3.960 -0.015 0.000 0.299 266 G HA3 0.668 4.619 3.960 -0.015 0.000 0.299 266 G C -1.734 173.125 174.900 -0.068 0.000 1.372 266 G CA -0.824 44.255 45.100 -0.034 0.000 0.781 266 G HN 0.522 nan 8.290 nan 0.000 0.491 267 R N -0.838 119.608 120.500 -0.089 0.000 2.533 267 R HA 0.608 4.939 4.340 -0.015 0.000 0.288 267 R C -1.745 174.479 176.300 -0.128 0.000 1.039 267 R CA -0.660 55.334 56.100 -0.177 0.000 0.909 267 R CB 1.591 31.689 30.300 -0.335 0.000 1.195 267 R HN 0.585 nan 8.270 nan 0.000 0.438 268 L N 5.172 126.327 121.223 -0.114 0.000 2.282 268 L HA 0.620 4.952 4.340 -0.015 0.000 0.288 268 L C -1.634 175.214 176.870 -0.035 0.000 1.033 268 L CA -0.316 54.494 54.840 -0.051 0.000 0.807 268 L CB 1.101 43.143 42.059 -0.029 0.000 1.209 268 L HN 0.614 nan 8.230 nan 0.000 0.423 269 L N 5.782 127.027 121.223 0.037 0.000 2.342 269 L HA 0.798 5.130 4.340 -0.015 0.000 0.271 269 L C -0.476 176.511 176.870 0.196 0.000 1.008 269 L CA -0.554 54.360 54.840 0.123 0.000 0.818 269 L CB 1.927 44.109 42.059 0.206 0.000 1.296 269 L HN 0.440 nan 8.230 nan 0.000 0.427 270 V N 1.099 121.076 119.914 0.106 0.000 3.078 270 V HA 0.989 5.100 4.120 -0.015 0.000 0.311 270 V C -1.426 174.449 176.094 -0.365 0.000 1.138 270 V CA -0.282 61.967 62.300 -0.085 0.000 1.007 270 V CB 2.161 33.944 31.823 -0.066 0.000 1.045 270 V HN 0.935 nan 8.190 nan 0.000 0.432 271 A N 3.841 126.234 122.820 -0.710 0.000 2.455 271 A HA 1.044 5.355 4.320 -0.015 0.000 0.300 271 A C -0.688 176.684 177.584 -0.354 0.000 1.040 271 A CA 0.008 51.691 52.037 -0.591 0.000 0.697 271 A CB 1.768 20.168 19.000 -1.000 0.000 1.265 271 A HN 2.245 nan 8.150 nan 0.000 0.407 272 A N 1.836 124.540 122.820 -0.193 0.000 2.572 272 A HA 0.843 5.155 4.320 -0.015 0.000 0.295 272 A C -0.758 176.781 177.584 -0.075 0.000 1.072 272 A CA -0.747 51.217 52.037 -0.122 0.000 0.691 272 A CB 1.305 20.251 19.000 -0.091 0.000 1.291 272 A HN 0.810 nan 8.150 nan 0.000 0.404 273 R N 0.305 120.773 120.500 -0.053 0.000 2.393 273 R HA 0.610 4.941 4.340 -0.015 0.000 0.310 273 R C -1.674 174.612 176.300 -0.024 0.000 0.968 273 R CA -0.548 55.532 56.100 -0.034 0.000 0.867 273 R CB 1.302 31.585 30.300 -0.028 0.000 1.124 273 R HN 0.414 nan 8.270 nan 0.000 0.450 274 L N 3.069 124.283 121.223 -0.015 0.000 2.366 274 L HA 0.367 4.698 4.340 -0.015 0.000 0.266 274 L C 0.845 177.714 176.870 -0.001 0.000 1.010 274 L CA 0.311 55.147 54.840 -0.007 0.000 0.879 274 L CB 1.448 43.506 42.059 -0.002 0.000 1.228 274 L HN 0.997 nan 8.230 nan 0.000 0.439 275 G N 2.144 110.941 108.800 -0.005 0.000 2.559 275 G HA2 -0.380 3.571 3.960 -0.015 0.000 0.282 275 G HA3 -0.380 3.571 3.960 -0.015 0.000 0.282 275 G C 0.766 175.659 174.900 -0.011 0.000 1.177 275 G CA 0.477 45.574 45.100 -0.004 0.000 0.960 275 G HN 0.550 nan 8.290 nan 0.000 0.540 276 T N -1.185 113.361 114.554 -0.014 0.000 3.060 276 T HA 0.436 4.777 4.350 -0.015 0.000 0.249 276 T C 0.883 175.563 174.700 -0.034 0.000 1.079 276 T CA 1.489 63.570 62.100 -0.031 0.000 1.013 276 T CB 0.275 69.114 68.868 -0.049 0.000 0.975 276 T HN 0.773 nan 8.240 nan 0.000 0.518 277 T N 2.790 117.336 114.554 -0.013 0.000 2.767 277 T HA 0.481 4.822 4.350 -0.015 0.000 0.288 277 T C -0.326 174.370 174.700 -0.006 0.000 0.963 277 T CA -0.663 61.437 62.100 0.000 0.000 1.019 277 T CB 1.735 70.632 68.868 0.048 0.000 0.923 277 T HN 0.223 nan 8.240 nan 0.000 0.468 278 R N 3.642 124.135 120.500 -0.011 0.000 2.229 278 R HA 0.579 4.910 4.340 -0.015 0.000 0.328 278 R C -0.941 175.350 176.300 -0.016 0.000 1.009 278 R CA -0.481 55.606 56.100 -0.023 0.000 0.864 278 R CB 0.315 30.598 30.300 -0.027 0.000 1.085 278 R HN 0.578 nan 8.270 nan 0.000 0.453 279 L N 5.553 126.758 121.223 -0.031 0.000 2.330 279 L HA 0.619 4.950 4.340 -0.015 0.000 0.271 279 L C -0.623 176.217 176.870 -0.051 0.000 1.013 279 L CA -1.111 53.714 54.840 -0.025 0.000 0.816 279 L CB 1.689 43.736 42.059 -0.020 0.000 1.287 279 L HN 0.502 nan 8.230 nan 0.000 0.435 280 L N 0.511 121.719 121.223 -0.025 0.000 2.376 280 L HA 0.714 5.045 4.340 -0.015 0.000 0.258 280 L C -1.238 175.633 176.870 0.002 0.000 1.013 280 L CA -0.657 54.168 54.840 -0.025 0.000 0.822 280 L CB 2.376 44.459 42.059 0.039 0.000 1.388 280 L HN 0.516 nan 8.230 nan 0.000 0.413 281 D N 0.108 120.513 120.400 0.009 0.000 2.692 281 D HA 0.496 5.127 4.640 -0.015 0.000 0.303 281 D C -1.918 174.402 176.300 0.033 0.000 1.278 281 D CA -0.247 53.767 54.000 0.024 0.000 0.852 281 D CB 2.802 43.604 40.800 0.003 0.000 1.375 281 D HN 0.755 nan 8.370 nan 0.000 0.453 282 N N -0.381 118.327 118.700 0.014 0.000 3.046 282 N HA 0.611 5.342 4.740 -0.015 0.000 0.243 282 N C -1.742 173.727 175.510 -0.069 0.000 1.452 282 N CA -0.747 52.283 53.050 -0.034 0.000 0.882 282 N CB 1.627 40.074 38.487 -0.068 0.000 1.425 282 N HN 0.422 nan 8.380 nan 0.000 0.517 283 I N -0.536 119.965 120.570 -0.116 0.000 2.918 283 I HA 0.675 4.837 4.170 -0.015 0.000 0.301 283 I C -0.907 175.127 176.117 -0.139 0.000 1.312 283 I CA -1.129 60.112 61.300 -0.098 0.000 1.007 283 I CB 2.067 40.042 38.000 -0.043 0.000 1.281 283 I HN 0.988 nan 8.210 nan 0.000 0.440 284 A N 7.093 129.846 122.820 -0.112 0.000 2.520 284 A HA 0.450 4.761 4.320 -0.015 0.000 0.245 284 A C -0.598 176.938 177.584 -0.081 0.000 1.072 284 A CA 0.325 52.305 52.037 -0.096 0.000 0.761 284 A CB -0.121 18.845 19.000 -0.055 0.000 1.004 284 A HN 0.467 nan 8.150 nan 0.000 0.499 285 I N 1.960 122.484 120.570 -0.077 0.000 2.569 285 I HA 0.405 4.566 4.170 -0.015 0.000 0.296 285 I C -0.557 175.526 176.117 -0.056 0.000 1.028 285 I CA -0.478 60.782 61.300 -0.067 0.000 1.082 285 I CB 2.042 40.008 38.000 -0.057 0.000 1.264 285 I HN 0.600 nan 8.210 nan 0.000 0.429 286 E N 5.916 126.081 120.200 -0.058 0.000 2.235 286 E HA 0.388 4.729 4.350 -0.015 0.000 0.252 286 E C -0.702 175.873 176.600 -0.041 0.000 0.886 286 E CA -0.651 55.721 56.400 -0.046 0.000 0.767 286 E CB 2.359 32.029 29.700 -0.051 0.000 1.205 286 E HN 0.285 nan 8.360 nan 0.000 0.421 287 I N 1.294 121.847 120.570 -0.030 0.000 2.337 287 I HA 0.258 4.419 4.170 -0.015 0.000 0.291 287 I C 1.293 177.399 176.117 -0.019 0.000 1.046 287 I CA 0.190 61.475 61.300 -0.024 0.000 1.324 287 I CB 0.224 38.213 38.000 -0.018 0.000 1.409 287 I HN 0.765 nan 8.210 nan 0.000 0.494 288 G N 3.923 112.712 108.800 -0.018 0.000 2.165 288 G HA2 0.023 3.975 3.960 -0.015 0.000 0.226 288 G HA3 0.023 3.975 3.960 -0.015 0.000 0.226 288 G C 0.205 175.093 174.900 -0.020 0.000 1.035 288 G CA 0.454 45.544 45.100 -0.015 0.000 0.744 288 G HN 1.273 nan 8.290 nan 0.000 0.501 289 T N 0.000 114.536 114.554 -0.030 0.000 3.816 289 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 289 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 289 T CB 0.000 nan 68.868 nan 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658