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 3hf3_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALLFTPLELG GLRLKNRLAM SPMCQYSATL EGEVTDWHLL HYPTRALGGV DATA SEQUENCE GLILVEATAV EPLGRISPYD LGIWSEDHLP GLKELARRIR EAGAVPGIQL DATA SEQUENCE AHAGRKAGTA RPWEGGKPLG WRVVGPSPIP FDEGYPVPEP LDEAGMERIL DATA SEQUENCE QAFVEGARRA LRAGFQVIEL HMAHGYLLSS FLSPLSNQRT DAYGGSLENR DATA SEQUENCE MRFPLQVAQA VREVVPRELP LFVRVSATDW GEGGWSLEDT LAFARRLKEL DATA SEQUENCE GVDLLDCSSG GVVLRVRIPL APGFQVPFAD AVRKRVGLRT GAVGLITTPE DATA SEQUENCE QAETLLQAGS ADLVLLGRVL LRDPYFPLRA AKALGVAPEV PPQYQRGF 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 0.000 177.640 177.584 0.094 0.000 1.274 2 A CA 0.000 52.103 52.037 0.110 0.000 0.836 2 A CB 0.000 19.116 19.000 0.193 0.000 0.831 3 L N 1.527 122.779 121.223 0.049 0.000 2.079 3 L HA -0.185 4.158 4.340 0.005 0.000 0.210 3 L C 2.460 179.310 176.870 -0.034 0.000 1.081 3 L CA 1.565 56.414 54.840 0.014 0.000 0.752 3 L CB -0.287 41.774 42.059 0.003 0.000 0.896 3 L HN 0.845 nan 8.230 nan 0.000 0.433 4 L N -0.701 120.485 121.223 -0.061 0.000 2.127 4 L HA -0.189 4.154 4.340 0.005 0.000 0.211 4 L C 1.329 177.844 176.870 -0.592 0.000 1.089 4 L CA 1.881 56.553 54.840 -0.281 0.000 0.757 4 L CB -0.337 41.565 42.059 -0.261 0.000 0.899 4 L HN 0.071 nan 8.230 nan 0.000 0.434 5 F N -1.093 118.865 119.950 0.014 0.000 2.750 5 F HA 0.264 4.794 4.527 0.005 0.000 0.297 5 F C 0.852 176.654 175.800 0.003 0.000 1.138 5 F CA -0.291 57.712 58.000 0.005 0.000 1.346 5 F CB -0.548 38.448 39.000 -0.007 0.000 0.965 5 F HN -0.030 nan 8.300 nan 0.000 0.514 6 T N -2.067 112.518 114.554 0.051 0.000 2.902 6 T HA 0.569 4.922 4.350 0.005 0.000 0.283 6 T C -2.787 171.923 174.700 0.017 0.000 1.009 6 T CA -2.679 59.447 62.100 0.043 0.000 1.051 6 T CB 2.242 71.128 68.868 0.031 0.000 0.999 6 T HN -0.249 nan 8.240 nan 0.000 0.474 7 P HA 0.396 nan 4.420 nan 0.000 0.272 7 P C -1.137 176.168 177.300 0.009 0.000 1.240 7 P CA -0.688 62.421 63.100 0.016 0.000 0.791 7 P CB 0.401 32.112 31.700 0.019 0.000 0.978 8 L N 1.376 122.606 121.223 0.011 0.000 2.376 8 L HA 0.402 4.745 4.340 0.005 0.000 0.275 8 L C -0.647 176.236 176.870 0.022 0.000 0.987 8 L CA -0.532 54.316 54.840 0.013 0.000 0.828 8 L CB 1.625 43.692 42.059 0.013 0.000 1.249 8 L HN 0.173 nan 8.230 nan 0.000 0.409 9 E N 4.902 125.114 120.200 0.019 0.000 2.194 9 E HA 0.553 4.906 4.350 0.005 0.000 0.284 9 E C -1.204 175.415 176.600 0.032 0.000 1.035 9 E CA 0.311 56.724 56.400 0.022 0.000 0.836 9 E CB 0.954 30.663 29.700 0.015 0.000 1.070 9 E HN 0.516 nan 8.360 nan 0.000 0.401 10 L N 3.282 124.533 121.223 0.046 0.000 2.406 10 L HA 0.503 4.846 4.340 0.005 0.000 0.272 10 L C 0.927 177.829 176.870 0.054 0.000 0.980 10 L CA -0.549 54.332 54.840 0.068 0.000 0.831 10 L CB 1.544 43.681 42.059 0.131 0.000 1.253 10 L HN 0.824 nan 8.230 nan 0.000 0.406 11 G N 2.991 111.817 108.800 0.043 0.000 2.596 11 G HA2 -0.327 3.636 3.960 0.005 0.000 0.304 11 G HA3 -0.327 3.636 3.960 0.005 0.000 0.304 11 G C 0.723 175.634 174.900 0.018 0.000 1.189 11 G CA 0.344 45.461 45.100 0.028 0.000 0.986 11 G HN 0.935 nan 8.290 nan 0.000 0.548 12 G N -0.101 108.706 108.800 0.012 0.000 3.277 12 G HA2 0.625 4.588 3.960 0.005 0.000 0.243 12 G HA3 0.625 4.588 3.960 0.005 0.000 0.243 12 G C 0.240 175.143 174.900 0.005 0.000 1.107 12 G CA 1.139 46.243 45.100 0.006 0.000 0.771 12 G HN 1.493 nan 8.290 nan 0.000 0.544 13 L N -3.007 118.222 121.223 0.009 0.000 2.309 13 L HA 0.819 5.162 4.340 0.005 0.000 0.261 13 L C -0.553 176.326 176.870 0.014 0.000 1.021 13 L CA -2.173 52.671 54.840 0.007 0.000 0.823 13 L CB 1.660 43.720 42.059 0.001 0.000 1.366 13 L HN -0.107 nan 8.230 nan 0.000 0.423 14 R N 1.769 122.276 120.500 0.011 0.000 2.371 14 R HA 0.620 4.963 4.340 0.005 0.000 0.312 14 R C -1.299 175.012 176.300 0.017 0.000 0.980 14 R CA -0.562 55.547 56.100 0.015 0.000 0.867 14 R CB 0.698 31.004 30.300 0.010 0.000 1.163 14 R HN 0.855 nan 8.270 nan 0.000 0.492 15 L N 5.650 126.889 121.223 0.026 0.000 2.453 15 L HA 0.057 4.400 4.340 0.005 0.000 0.272 15 L C 1.716 178.599 176.870 0.022 0.000 1.182 15 L CA 0.172 55.029 54.840 0.028 0.000 0.858 15 L CB 0.906 42.991 42.059 0.044 0.000 1.120 15 L HN 0.717 nan 8.230 nan 0.000 0.474 16 K N 1.809 122.223 120.400 0.023 0.000 2.432 16 K HA -0.045 4.279 4.320 0.005 0.000 0.196 16 K C -0.006 176.619 176.600 0.042 0.000 1.038 16 K CA 0.661 56.966 56.287 0.030 0.000 0.986 16 K CB 0.062 32.580 32.500 0.030 0.000 0.782 16 K HN 0.822 nan 8.250 nan 0.000 0.485 17 N N -0.941 117.769 118.700 0.016 0.000 3.106 17 N HA 0.184 4.927 4.740 0.005 0.000 0.253 17 N C -0.702 174.759 175.510 -0.082 0.000 1.506 17 N CA -1.097 51.928 53.050 -0.043 0.000 0.876 17 N CB 0.623 39.079 38.487 -0.052 0.000 1.452 17 N HN -0.199 nan 8.380 nan 0.000 0.542 18 R N -0.194 120.206 120.500 -0.167 0.000 2.480 18 R HA 0.392 4.735 4.340 0.005 0.000 0.277 18 R C -0.361 175.880 176.300 -0.098 0.000 1.008 18 R CA -0.184 55.850 56.100 -0.109 0.000 1.090 18 R CB -0.903 29.332 30.300 -0.107 0.000 1.234 18 R HN 0.524 nan 8.270 nan 0.000 0.549 19 L N 0.693 121.851 121.223 -0.108 0.000 2.322 19 L HA 0.646 4.989 4.340 0.005 0.000 0.279 19 L C -0.013 176.880 176.870 0.038 0.000 1.036 19 L CA -0.860 53.964 54.840 -0.026 0.000 0.807 19 L CB 1.800 43.854 42.059 -0.009 0.000 1.226 19 L HN -0.026 nan 8.230 nan 0.000 0.433 20 A N 3.903 126.765 122.820 0.069 0.000 2.449 20 A HA 0.593 4.916 4.320 0.005 0.000 0.302 20 A C -0.768 176.881 177.584 0.108 0.000 1.048 20 A CA -0.606 51.489 52.037 0.097 0.000 0.708 20 A CB 1.700 20.773 19.000 0.122 0.000 1.274 20 A HN 0.771 nan 8.150 nan 0.000 0.410 21 M N 2.859 122.532 119.600 0.121 0.000 2.220 21 M HA 0.251 4.734 4.480 0.005 0.000 0.343 21 M C 0.451 176.839 176.300 0.146 0.000 1.470 21 M CA 0.158 55.540 55.300 0.136 0.000 1.161 21 M CB 0.235 32.931 32.600 0.159 0.000 1.737 21 M HN 0.793 nan 8.290 nan 0.000 0.464 22 S N 6.589 122.370 115.700 0.136 0.000 2.568 22 S HA 0.273 4.747 4.470 0.005 0.000 0.282 22 S C -2.273 172.424 174.600 0.161 0.000 1.338 22 S CA -1.097 57.184 58.200 0.135 0.000 1.045 22 S CB 0.373 63.650 63.200 0.128 0.000 0.873 22 S HN 0.546 nan 8.310 nan 0.000 0.516 23 P HA 0.154 nan 4.420 nan 0.000 0.267 23 P C -1.052 176.353 177.300 0.176 0.000 1.209 23 P CA 0.339 63.523 63.100 0.142 0.000 0.763 23 P CB 0.150 31.878 31.700 0.048 0.000 0.816 24 M N 2.863 122.601 119.600 0.231 0.000 2.090 24 M HA 0.195 4.678 4.480 0.005 0.000 0.277 24 M C -0.471 175.927 176.300 0.163 0.000 0.935 24 M CA -0.562 54.864 55.300 0.210 0.000 0.966 24 M CB 1.407 34.148 32.600 0.236 0.000 1.635 24 M HN 0.231 nan 8.290 nan 0.000 0.446 25 C N 2.956 122.280 119.300 0.040 0.000 2.378 25 C HA -0.062 4.401 4.460 0.005 0.000 0.395 25 C C 1.559 176.446 174.990 -0.173 0.000 1.476 25 C CA 0.283 59.165 59.018 -0.226 0.000 1.541 25 C CB -0.235 27.110 27.740 -0.659 0.000 2.524 25 C HN 0.743 nan 8.230 nan 0.000 0.595 26 Q N 0.823 120.554 119.800 -0.115 0.000 2.214 26 Q HA 0.105 4.449 4.340 0.005 0.000 0.229 26 Q C 0.164 176.293 176.000 0.216 0.000 0.835 26 Q CA -0.006 55.851 55.803 0.090 0.000 0.953 26 Q CB 0.050 28.877 28.738 0.147 0.000 1.131 26 Q HN 0.917 nan 8.270 nan 0.000 0.501 27 Y N 0.076 120.498 120.300 0.204 0.000 3.225 27 Y HA -0.274 4.279 4.550 0.004 0.000 0.211 27 Y C 0.600 176.590 175.900 0.151 0.000 1.223 27 Y CA 0.916 59.110 58.100 0.157 0.000 1.284 27 Y CB -2.604 35.823 38.460 -0.056 0.000 1.367 27 Y HN -0.051 nan 8.280 nan 0.000 0.566 28 S N -2.188 113.666 115.700 0.257 0.000 2.900 28 S HA 0.599 5.072 4.470 0.005 0.000 0.253 28 S C 1.033 175.813 174.600 0.300 0.000 1.029 28 S CA -0.052 58.201 58.200 0.089 0.000 1.096 28 S CB 0.387 63.380 63.200 -0.346 0.000 1.067 28 S HN 0.616 nan 8.310 nan 0.000 0.610 29 A N 2.311 125.418 122.820 0.477 0.000 2.310 29 A HA 0.599 4.922 4.320 0.005 0.000 0.260 29 A C 0.960 178.780 177.584 0.392 0.000 1.112 29 A CA -0.167 52.142 52.037 0.453 0.000 0.804 29 A CB -0.261 18.910 19.000 0.285 0.000 1.081 29 A HN 0.402 nan 8.150 nan 0.000 0.499 30 T N -1.216 113.513 114.554 0.292 0.000 2.748 30 T HA 0.277 4.630 4.350 0.005 0.000 0.304 30 T C 1.126 175.938 174.700 0.187 0.000 1.041 30 T CA 0.093 62.343 62.100 0.251 0.000 1.033 30 T CB -0.014 68.958 68.868 0.173 0.000 0.995 30 T HN 0.411 nan 8.240 nan 0.000 0.536 31 L N 0.163 121.451 121.223 0.110 0.000 2.261 31 L HA -0.057 4.286 4.340 0.005 0.000 0.216 31 L C 2.559 179.472 176.870 0.072 0.000 1.114 31 L CA 1.300 56.124 54.840 -0.028 0.000 0.777 31 L CB -0.548 41.494 42.059 -0.028 0.000 0.910 31 L HN 0.692 nan 8.230 nan 0.000 0.440 32 E N -0.104 120.176 120.200 0.133 0.000 2.474 32 E HA 0.121 4.474 4.350 0.005 0.000 0.195 32 E C 1.331 178.092 176.600 0.268 0.000 1.039 32 E CA 0.714 57.244 56.400 0.215 0.000 0.881 32 E CB 0.728 30.503 29.700 0.124 0.000 0.970 32 E HN 0.443 nan 8.360 nan 0.000 0.486 33 G N 2.197 111.108 108.800 0.186 0.000 2.130 33 G HA2 -0.250 3.713 3.960 0.005 0.000 0.216 33 G HA3 -0.250 3.713 3.960 0.005 0.000 0.216 33 G C -0.175 174.733 174.900 0.013 0.000 0.999 33 G CA -0.051 45.086 45.100 0.062 0.000 0.686 33 G HN 0.253 nan 8.290 nan 0.000 0.515 34 E N -0.337 119.934 120.200 0.120 0.000 2.277 34 E HA 0.517 4.870 4.350 0.005 0.000 0.274 34 E C 0.897 177.568 176.600 0.120 0.000 1.022 34 E CA -0.832 55.640 56.400 0.120 0.000 0.853 34 E CB 1.889 31.656 29.700 0.113 0.000 1.086 34 E HN 0.132 nan 8.360 nan 0.000 0.397 35 V N 2.569 122.528 119.914 0.074 0.000 2.814 35 V HA 0.009 4.132 4.120 0.005 0.000 0.307 35 V C 0.602 176.876 176.094 0.299 0.000 1.089 35 V CA 0.691 63.083 62.300 0.153 0.000 1.212 35 V CB 0.281 32.164 31.823 0.099 0.000 0.912 35 V HN 0.906 nan 8.190 nan 0.000 0.497 36 T N -0.164 114.698 114.554 0.513 0.000 2.831 36 T HA 0.365 4.718 4.350 0.005 0.000 0.287 36 T C 0.499 175.369 174.700 0.283 0.000 1.070 36 T CA -0.661 61.634 62.100 0.325 0.000 1.010 36 T CB 1.426 70.466 68.868 0.287 0.000 1.264 36 T HN 0.404 nan 8.240 nan 0.000 0.532 37 D N -0.450 120.068 120.400 0.195 0.000 2.228 37 D HA -0.088 4.555 4.640 0.005 0.000 0.203 37 D C 1.402 177.779 176.300 0.127 0.000 0.988 37 D CA 1.016 55.103 54.000 0.146 0.000 0.864 37 D CB -0.161 40.709 40.800 0.117 0.000 0.928 37 D HN 0.581 nan 8.370 nan 0.000 0.469 38 W N 1.097 122.377 121.300 -0.034 0.000 2.335 38 W HA -0.248 4.416 4.660 0.006 0.000 0.311 38 W C 1.707 178.162 176.519 -0.107 0.000 1.213 38 W CA 1.646 58.907 57.345 -0.141 0.000 1.274 38 W CB -0.500 28.780 29.460 -0.299 0.000 1.148 38 W HN 0.242 nan 8.180 nan 0.000 0.498 39 H N 0.136 119.328 119.070 0.203 0.000 2.389 39 H HA -0.073 4.486 4.556 0.004 0.000 0.299 39 H C 2.261 177.704 175.328 0.192 0.000 1.081 39 H CA 2.056 58.252 56.048 0.247 0.000 1.345 39 H CB -0.710 29.309 29.762 0.428 0.000 1.393 39 H HN 0.101 nan 8.280 nan 0.000 0.520 40 L N -0.026 121.334 121.223 0.229 0.000 2.465 40 L HA -0.086 4.257 4.340 0.005 0.000 0.224 40 L C 1.778 178.679 176.870 0.052 0.000 1.145 40 L CA 0.206 55.136 54.840 0.150 0.000 0.834 40 L CB -0.035 42.097 42.059 0.121 0.000 0.944 40 L HN 0.254 nan 8.230 nan 0.000 0.451 41 L N -0.966 120.226 121.223 -0.051 0.000 2.221 41 L HA -0.043 4.300 4.340 0.005 0.000 0.202 41 L C 2.509 179.261 176.870 -0.196 0.000 1.074 41 L CA 1.559 56.317 54.840 -0.137 0.000 0.795 41 L CB -0.503 41.421 42.059 -0.225 0.000 0.960 41 L HN 0.180 nan 8.230 nan 0.000 0.458 42 H N -1.680 117.096 119.070 -0.490 0.000 2.357 42 H HA -0.176 4.383 4.556 0.006 0.000 0.301 42 H C 1.769 176.894 175.328 -0.338 0.000 1.082 42 H CA 2.452 58.149 56.048 -0.584 0.000 1.342 42 H CB -0.208 29.006 29.762 -0.913 0.000 1.389 42 H HN 0.377 nan 8.280 nan 0.000 0.511 43 Y N -0.189 120.070 120.300 -0.070 0.000 2.206 43 Y HA 0.076 4.629 4.550 0.005 0.000 0.292 43 Y C -0.559 175.304 175.900 -0.061 0.000 1.123 43 Y CA 0.508 58.562 58.100 -0.077 0.000 1.142 43 Y CB -1.259 37.254 38.460 0.088 0.000 1.006 43 Y HN 0.356 nan 8.280 nan 0.000 0.518 44 P HA -0.095 nan 4.420 nan 0.000 0.221 44 P C 1.470 178.796 177.300 0.043 0.000 1.150 44 P CA 1.982 65.120 63.100 0.064 0.000 0.800 44 P CB -0.065 31.665 31.700 0.050 0.000 0.787 45 T N -0.250 114.319 114.554 0.025 0.000 2.665 45 T HA -0.181 4.172 4.350 0.005 0.000 0.268 45 T C 1.806 176.579 174.700 0.122 0.000 1.035 45 T CA 1.530 63.689 62.100 0.099 0.000 1.151 45 T CB -0.504 68.388 68.868 0.041 0.000 0.862 45 T HN 0.051 nan 8.240 nan 0.000 0.438 46 R N 1.020 121.534 120.500 0.023 0.000 2.148 46 R HA 0.231 4.574 4.340 0.005 0.000 0.227 46 R C 2.545 178.872 176.300 0.044 0.000 1.103 46 R CA 1.008 57.137 56.100 0.049 0.000 0.983 46 R CB -0.710 29.589 30.300 -0.002 0.000 0.874 46 R HN 0.417 nan 8.270 nan 0.000 0.451 47 A N 0.677 123.519 122.820 0.036 0.000 1.873 47 A HA -0.106 4.217 4.320 0.005 0.000 0.215 47 A C 2.045 179.606 177.584 -0.038 0.000 1.186 47 A CA 1.097 53.143 52.037 0.016 0.000 0.616 47 A CB -0.615 18.397 19.000 0.021 0.000 0.823 47 A HN 0.207 nan 8.150 nan 0.000 0.442 48 L N -0.565 120.622 121.223 -0.061 0.000 2.081 48 L HA -0.187 4.156 4.340 0.005 0.000 0.212 48 L C 2.609 179.284 176.870 -0.325 0.000 1.080 48 L CA 1.273 56.022 54.840 -0.151 0.000 0.754 48 L CB -0.840 41.163 42.059 -0.094 0.000 0.893 48 L HN 0.541 nan 8.230 nan 0.000 0.433 49 G N -1.419 107.186 108.800 -0.326 0.000 2.679 49 G HA2 0.138 4.101 3.960 0.005 0.000 0.212 49 G HA3 0.138 4.101 3.960 0.005 0.000 0.212 49 G C 1.184 176.028 174.900 -0.094 0.000 1.137 49 G CA 0.655 45.533 45.100 -0.370 0.000 0.787 49 G HN 0.581 nan 8.290 nan 0.000 0.534 50 G N -1.338 107.431 108.800 -0.051 0.000 2.192 50 G HA2 -0.105 3.858 3.960 0.005 0.000 0.193 50 G HA3 -0.105 3.858 3.960 0.005 0.000 0.193 50 G C 0.438 175.389 174.900 0.086 0.000 0.999 50 G CA 0.172 45.280 45.100 0.013 0.000 0.659 50 G HN 1.275 nan 8.290 nan 0.000 0.503 51 V N -0.326 119.641 119.914 0.088 0.000 2.963 51 V HA 0.672 4.795 4.120 0.005 0.000 0.306 51 V C 1.690 177.822 176.094 0.065 0.000 1.077 51 V CA 0.868 63.224 62.300 0.093 0.000 1.124 51 V CB 1.129 33.011 31.823 0.099 0.000 0.987 51 V HN 0.867 nan 8.190 nan 0.000 0.487 52 G N 2.240 111.073 108.800 0.054 0.000 2.464 52 G HA2 0.172 4.135 3.960 0.005 0.000 0.217 52 G HA3 0.172 4.135 3.960 0.005 0.000 0.217 52 G C 0.130 175.056 174.900 0.043 0.000 1.138 52 G CA 0.720 45.844 45.100 0.041 0.000 0.793 52 G HN 0.722 nan 8.290 nan 0.000 0.539 53 L N 0.512 121.770 121.223 0.058 0.000 2.438 53 L HA 0.593 4.936 4.340 0.005 0.000 0.270 53 L C -1.194 175.721 176.870 0.075 0.000 0.972 53 L CA -1.055 53.822 54.840 0.061 0.000 0.831 53 L CB 1.952 44.061 42.059 0.083 0.000 1.273 53 L HN -0.064 nan 8.230 nan 0.000 0.405 54 I N 5.946 126.556 120.570 0.068 0.000 2.336 54 I HA 0.317 4.490 4.170 0.005 0.000 0.292 54 I C -0.669 175.484 176.117 0.059 0.000 0.991 54 I CA -0.616 60.741 61.300 0.094 0.000 1.227 54 I CB 1.566 39.634 38.000 0.113 0.000 1.366 54 I HN 0.492 nan 8.210 nan 0.000 0.466 55 L N 7.369 128.636 121.223 0.073 0.000 2.259 55 L HA 0.322 4.665 4.340 0.005 0.000 0.288 55 L C -0.056 176.817 176.870 0.005 0.000 1.051 55 L CA -0.698 54.150 54.840 0.013 0.000 0.824 55 L CB 1.220 43.304 42.059 0.042 0.000 1.206 55 L HN 0.316 nan 8.230 nan 0.000 0.429 56 V N 3.704 123.526 119.914 -0.153 0.000 2.694 56 V HA -0.093 4.030 4.120 0.005 0.000 0.306 56 V C 0.904 176.954 176.094 -0.074 0.000 1.054 56 V CA -0.313 61.827 62.300 -0.268 0.000 1.161 56 V CB 0.423 31.954 31.823 -0.486 0.000 0.916 56 V HN 0.850 nan 8.190 nan 0.000 0.490 57 E N 4.105 124.375 120.200 0.117 0.000 2.521 57 E HA 0.095 4.448 4.350 0.005 0.000 0.270 57 E C 0.335 176.926 176.600 -0.015 0.000 1.082 57 E CA -0.101 56.360 56.400 0.102 0.000 0.997 57 E CB 0.435 30.239 29.700 0.173 0.000 0.990 57 E HN 0.857 nan 8.360 nan 0.000 0.458 58 A N 2.787 125.608 122.820 0.002 0.000 2.572 58 A HA 0.040 4.363 4.320 0.005 0.000 0.256 58 A C -0.141 177.401 177.584 -0.070 0.000 1.041 58 A CA 0.598 52.636 52.037 0.001 0.000 0.790 58 A CB -0.390 18.654 19.000 0.074 0.000 0.947 58 A HN 0.523 nan 8.150 nan 0.000 0.518 59 T N 2.810 117.300 114.554 -0.106 0.000 2.815 59 T HA 0.556 4.909 4.350 0.005 0.000 0.289 59 T C 0.228 174.834 174.700 -0.157 0.000 1.000 59 T CA 0.348 62.346 62.100 -0.170 0.000 0.958 59 T CB 1.331 70.047 68.868 -0.253 0.000 0.944 59 T HN 1.069 nan 8.240 nan 0.000 0.442 60 A N 2.581 125.333 122.820 -0.114 0.000 2.366 60 A HA 0.452 4.775 4.320 0.005 0.000 0.272 60 A C 1.520 179.085 177.584 -0.031 0.000 1.135 60 A CA -0.604 51.387 52.037 -0.078 0.000 0.804 60 A CB 0.129 19.131 19.000 0.005 0.000 1.064 60 A HN 0.984 nan 8.150 nan 0.000 0.499 61 V N 0.006 119.811 119.914 -0.182 0.000 3.573 61 V HA 0.196 4.319 4.120 0.005 0.000 0.270 61 V C 0.410 176.535 176.094 0.051 0.000 1.221 61 V CA 1.378 63.582 62.300 -0.160 0.000 1.163 61 V CB -1.445 30.063 31.823 -0.524 0.000 0.847 61 V HN 0.910 nan 8.190 nan 0.000 0.468 62 E N -0.535 119.690 120.200 0.043 0.000 2.363 62 E HA 0.333 4.686 4.350 0.005 0.000 0.281 62 E C -2.759 173.611 176.600 -0.383 0.000 0.953 62 E CA -1.472 54.867 56.400 -0.102 0.000 0.778 62 E CB 2.183 31.850 29.700 -0.056 0.000 1.220 62 E HN -0.048 nan 8.360 nan 0.000 0.431 63 P HA -0.121 nan 4.420 nan 0.000 0.216 63 P C 1.129 178.098 177.300 -0.551 0.000 1.150 63 P CA 1.171 63.599 63.100 -1.120 0.000 0.843 63 P CB 0.163 31.130 31.700 -1.222 0.000 0.787 64 L N -2.062 118.914 121.223 -0.412 0.000 2.599 64 L HA 0.117 4.460 4.340 0.005 0.000 0.230 64 L C 2.124 178.931 176.870 -0.104 0.000 1.141 64 L CA 0.522 55.249 54.840 -0.189 0.000 0.877 64 L CB -0.801 41.202 42.059 -0.094 0.000 1.009 64 L HN 0.033 nan 8.230 nan 0.000 0.447 65 G N -0.148 108.411 108.800 -0.403 0.000 2.920 65 G HA2 -0.006 3.957 3.960 0.005 0.000 0.208 65 G HA3 -0.006 3.957 3.960 0.005 0.000 0.208 65 G C 0.721 175.440 174.900 -0.303 0.000 1.159 65 G CA -0.355 44.233 45.100 -0.854 0.000 0.784 65 G HN 0.232 nan 8.290 nan 0.000 0.535 66 R N -0.439 120.063 120.500 0.002 0.000 2.490 66 R HA 0.433 4.776 4.340 0.005 0.000 0.278 66 R C 0.857 177.193 176.300 0.059 0.000 1.069 66 R CA -0.606 55.561 56.100 0.111 0.000 1.080 66 R CB 1.333 31.806 30.300 0.289 0.000 1.030 66 R HN 0.055 nan 8.270 nan 0.000 0.491 67 I N 0.490 121.038 120.570 -0.036 0.000 2.087 67 I HA -0.224 3.949 4.170 0.005 0.000 0.231 67 I C 1.345 177.427 176.117 -0.059 0.000 1.058 67 I CA 1.380 62.650 61.300 -0.050 0.000 1.328 67 I CB -0.251 37.761 38.000 0.020 0.000 1.079 67 I HN 0.648 nan 8.210 nan 0.000 0.397 68 S N 0.370 116.134 115.700 0.107 0.000 2.745 68 S HA 0.373 4.846 4.470 0.005 0.000 0.292 68 S C -2.106 172.608 174.600 0.189 0.000 1.133 68 S CA -1.243 57.028 58.200 0.118 0.000 0.998 68 S CB 1.306 64.697 63.200 0.318 0.000 1.087 68 S HN -0.050 nan 8.310 nan 0.000 0.551 69 P HA 0.172 nan 4.420 nan 0.000 0.245 69 P C -0.444 176.631 177.300 -0.375 0.000 1.212 69 P CA 0.599 63.659 63.100 -0.067 0.000 0.774 69 P CB -0.404 31.166 31.700 -0.217 0.000 0.999 70 Y N -1.221 119.189 120.300 0.184 0.000 2.660 70 Y HA 0.273 4.825 4.550 0.003 0.000 0.254 70 Y C 0.389 176.386 175.900 0.162 0.000 1.176 70 Y CA -1.008 57.194 58.100 0.171 0.000 1.195 70 Y CB -0.301 38.251 38.460 0.153 0.000 1.190 70 Y HN -0.162 nan 8.280 nan 0.000 0.535 71 D N 0.934 121.461 120.400 0.211 0.000 2.382 71 D HA 0.119 4.762 4.640 0.005 0.000 0.240 71 D C 0.242 176.572 176.300 0.050 0.000 1.146 71 D CA 0.106 54.165 54.000 0.098 0.000 0.897 71 D CB 0.928 41.770 40.800 0.070 0.000 1.197 71 D HN 0.105 nan 8.370 nan 0.000 0.432 72 L N 0.876 122.074 121.223 -0.043 0.000 2.483 72 L HA 0.350 4.693 4.340 0.005 0.000 0.276 72 L C 1.194 177.882 176.870 -0.303 0.000 1.213 72 L CA 0.157 54.882 54.840 -0.191 0.000 0.843 72 L CB 0.371 42.277 42.059 -0.255 0.000 1.107 72 L HN 0.372 nan 8.230 nan 0.000 0.487 73 G N 1.870 110.268 108.800 -0.670 0.000 2.630 73 G HA2 0.644 4.607 3.960 0.005 0.000 0.296 73 G HA3 0.644 4.607 3.960 0.005 0.000 0.296 73 G C -0.512 173.557 174.900 -1.385 0.000 1.285 73 G CA -0.332 44.112 45.100 -1.093 0.000 0.958 73 G HN 0.649 nan 8.290 nan 0.000 0.479 74 I N 0.229 120.227 120.570 -0.954 0.000 3.554 74 I HA 0.203 4.376 4.170 0.005 0.000 0.321 74 I C 0.558 176.556 176.117 -0.199 0.000 1.484 74 I CA -0.612 60.357 61.300 -0.551 0.000 0.975 74 I CB 0.158 37.967 38.000 -0.318 0.000 1.528 74 I HN 0.700 nan 8.210 nan 0.000 0.609 75 W N 0.907 122.236 121.300 0.048 0.000 3.256 75 W HA 0.451 5.113 4.660 0.003 0.000 0.269 75 W C 0.435 177.023 176.519 0.116 0.000 1.310 75 W CA -0.324 57.060 57.345 0.066 0.000 1.673 75 W CB -0.521 28.951 29.460 0.021 0.000 1.115 75 W HN 0.131 nan 8.180 nan 0.000 0.686 76 S N 0.054 115.800 115.700 0.076 0.000 2.549 76 S HA 0.271 4.744 4.470 0.005 0.000 0.280 76 S C 0.619 175.185 174.600 -0.055 0.000 1.109 76 S CA -0.415 57.782 58.200 -0.004 0.000 0.905 76 S CB 1.700 64.787 63.200 -0.188 0.000 1.081 76 S HN -0.032 nan 8.310 nan 0.000 0.477 77 E N 1.786 121.964 120.200 -0.036 0.000 2.209 77 E HA -0.096 4.257 4.350 0.005 0.000 0.196 77 E C 0.835 177.388 176.600 -0.077 0.000 0.993 77 E CA 1.634 58.013 56.400 -0.035 0.000 0.819 77 E CB -0.057 29.632 29.700 -0.019 0.000 0.745 77 E HN 0.662 nan 8.360 nan 0.000 0.477 78 D N -1.204 119.102 120.400 -0.156 0.000 2.310 78 D HA -0.102 4.541 4.640 0.005 0.000 0.212 78 D C 1.167 177.339 176.300 -0.214 0.000 0.965 78 D CA 0.686 54.577 54.000 -0.183 0.000 0.879 78 D CB -0.230 40.444 40.800 -0.209 0.000 0.921 78 D HN 0.500 nan 8.370 nan 0.000 0.510 79 H N -0.387 118.588 119.070 -0.159 0.000 2.491 79 H HA -0.027 4.532 4.556 0.005 0.000 0.290 79 H C 1.921 177.185 175.328 -0.106 0.000 1.050 79 H CA 0.086 56.023 56.048 -0.184 0.000 1.309 79 H CB 0.242 29.817 29.762 -0.311 0.000 1.392 79 H HN 0.018 nan 8.280 nan 0.000 0.554 80 L N 1.387 122.626 121.223 0.025 0.000 2.046 80 L HA -0.054 4.289 4.340 0.005 0.000 0.208 80 L C -0.911 175.966 176.870 0.011 0.000 1.077 80 L CA 1.580 56.431 54.840 0.019 0.000 0.747 80 L CB -0.647 41.415 42.059 0.004 0.000 0.896 80 L HN 0.140 nan 8.230 nan 0.000 0.432 81 P HA -0.022 nan 4.420 nan 0.000 0.218 81 P C 1.655 178.961 177.300 0.011 0.000 1.152 81 P CA 1.528 64.628 63.100 0.001 0.000 0.826 81 P CB -0.322 31.377 31.700 -0.002 0.000 0.790 82 G N 0.354 109.168 108.800 0.025 0.000 2.433 82 G HA2 -0.225 3.738 3.960 0.005 0.000 0.216 82 G HA3 -0.225 3.738 3.960 0.005 0.000 0.216 82 G C 1.546 176.469 174.900 0.039 0.000 1.186 82 G CA 0.586 45.711 45.100 0.041 0.000 0.779 82 G HN 0.199 nan 8.290 nan 0.000 0.543 83 L N 0.318 121.568 121.223 0.045 0.000 2.079 83 L HA -0.088 4.255 4.340 0.005 0.000 0.210 83 L C 2.834 179.730 176.870 0.043 0.000 1.081 83 L CA 1.716 56.619 54.840 0.106 0.000 0.752 83 L CB -0.275 41.878 42.059 0.156 0.000 0.896 83 L HN 0.268 nan 8.230 nan 0.000 0.433 84 K N 0.237 120.629 120.400 -0.012 0.000 2.057 84 K HA -0.254 4.069 4.320 0.005 0.000 0.206 84 K C 2.077 178.612 176.600 -0.109 0.000 1.050 84 K CA 1.622 57.854 56.287 -0.092 0.000 0.935 84 K CB 0.041 32.508 32.500 -0.054 0.000 0.715 84 K HN 0.061 nan 8.250 nan 0.000 0.439 85 E N 0.871 121.042 120.200 -0.049 0.000 2.110 85 E HA -0.186 4.167 4.350 0.005 0.000 0.193 85 E C 1.825 178.401 176.600 -0.039 0.000 0.988 85 E CA 0.912 57.291 56.400 -0.034 0.000 0.804 85 E CB -0.251 29.452 29.700 0.005 0.000 0.745 85 E HN 0.317 nan 8.360 nan 0.000 0.458 86 L N 0.349 121.556 121.223 -0.028 0.000 2.005 86 L HA 0.038 4.381 4.340 0.005 0.000 0.207 86 L C 2.233 179.022 176.870 -0.135 0.000 1.072 86 L CA 2.413 57.248 54.840 -0.008 0.000 0.744 86 L CB -1.289 40.809 42.059 0.065 0.000 0.895 86 L HN 0.153 nan 8.230 nan 0.000 0.433 87 A N -0.262 122.336 122.820 -0.370 0.000 1.940 87 A HA -0.264 4.059 4.320 0.005 0.000 0.219 87 A C 2.553 179.935 177.584 -0.335 0.000 1.176 87 A CA 1.883 53.535 52.037 -0.642 0.000 0.631 87 A CB -0.725 17.474 19.000 -1.335 0.000 0.814 87 A HN 0.560 nan 8.150 nan 0.000 0.446 88 R N -0.498 119.863 120.500 -0.233 0.000 2.073 88 R HA -0.135 4.208 4.340 0.005 0.000 0.234 88 R C 2.213 178.455 176.300 -0.097 0.000 1.134 88 R CA 1.491 57.504 56.100 -0.145 0.000 0.952 88 R CB -0.222 30.016 30.300 -0.103 0.000 0.850 88 R HN 0.448 nan 8.270 nan 0.000 0.433 89 R N 0.217 120.677 120.500 -0.068 0.000 2.115 89 R HA -0.036 4.307 4.340 0.005 0.000 0.226 89 R C 2.322 178.608 176.300 -0.023 0.000 1.100 89 R CA 0.952 57.034 56.100 -0.029 0.000 0.980 89 R CB -0.394 29.910 30.300 0.006 0.000 0.875 89 R HN 0.359 nan 8.270 nan 0.000 0.445 90 I N 0.679 121.229 120.570 -0.033 0.000 2.226 90 I HA -0.253 3.920 4.170 0.005 0.000 0.245 90 I C 2.872 178.965 176.117 -0.040 0.000 1.100 90 I CA 1.237 62.527 61.300 -0.017 0.000 1.374 90 I CB -0.240 37.744 38.000 -0.027 0.000 1.057 90 I HN 0.099 nan 8.210 nan 0.000 0.413 91 R N 1.040 121.495 120.500 -0.074 0.000 2.090 91 R HA -0.201 4.142 4.340 0.005 0.000 0.228 91 R C 2.255 178.522 176.300 -0.056 0.000 1.110 91 R CA 1.544 57.602 56.100 -0.071 0.000 0.973 91 R CB -0.152 30.090 30.300 -0.097 0.000 0.869 91 R HN 0.383 nan 8.270 nan 0.000 0.440 92 E N -0.211 119.957 120.200 -0.054 0.000 2.204 92 E HA -0.128 4.225 4.350 0.005 0.000 0.194 92 E C 1.023 177.596 176.600 -0.045 0.000 0.989 92 E CA 1.032 57.403 56.400 -0.048 0.000 0.824 92 E CB 0.033 29.707 29.700 -0.044 0.000 0.756 92 E HN 0.452 nan 8.360 nan 0.000 0.477 93 A N -0.056 122.741 122.820 -0.038 0.000 2.307 93 A HA 0.351 4.674 4.320 0.005 0.000 0.218 93 A C 1.521 179.078 177.584 -0.044 0.000 1.228 93 A CA 0.690 52.703 52.037 -0.040 0.000 0.857 93 A CB -0.054 18.933 19.000 -0.022 0.000 0.897 93 A HN 0.462 nan 8.150 nan 0.000 0.495 94 G N -2.399 106.377 108.800 -0.040 0.000 2.184 94 G HA2 0.179 4.142 3.960 0.005 0.000 0.206 94 G HA3 0.179 4.142 3.960 0.005 0.000 0.206 94 G C 0.309 175.195 174.900 -0.023 0.000 0.995 94 G CA 0.056 45.133 45.100 -0.039 0.000 0.651 94 G HN 1.504 nan 8.290 nan 0.000 0.511 95 A N -0.166 122.645 122.820 -0.015 0.000 2.306 95 A HA 0.833 5.156 4.320 0.005 0.000 0.330 95 A C 0.377 177.954 177.584 -0.012 0.000 1.146 95 A CA -0.211 51.825 52.037 -0.000 0.000 0.827 95 A CB 1.609 20.622 19.000 0.020 0.000 1.178 95 A HN 1.084 nan 8.150 nan 0.000 0.490 96 V N 3.672 123.584 119.914 -0.004 0.000 2.508 96 V HA 0.255 4.378 4.120 0.005 0.000 0.281 96 V C -1.931 174.159 176.094 -0.005 0.000 1.041 96 V CA -0.861 61.430 62.300 -0.015 0.000 1.016 96 V CB 0.951 32.768 31.823 -0.009 0.000 0.984 96 V HN 0.777 nan 8.190 nan 0.000 0.478 97 P HA 0.344 nan 4.420 nan 0.000 0.287 97 P C -0.125 177.304 177.300 0.216 0.000 1.294 97 P CA 0.153 63.278 63.100 0.041 0.000 0.776 97 P CB 1.494 33.081 31.700 -0.189 0.000 0.889 98 G N 2.901 111.811 108.800 0.183 0.000 2.600 98 G HA2 0.726 4.689 3.960 0.005 0.000 0.303 98 G HA3 0.726 4.689 3.960 0.005 0.000 0.303 98 G C -1.587 173.218 174.900 -0.160 0.000 1.253 98 G CA -0.847 44.287 45.100 0.057 0.000 0.974 98 G HN 0.556 nan 8.290 nan 0.000 0.483 99 I N -0.605 119.724 120.570 -0.401 0.000 2.656 99 I HA 0.368 4.542 4.170 0.005 0.000 0.292 99 I C -0.649 175.278 176.117 -0.316 0.000 1.144 99 I CA -0.762 60.204 61.300 -0.557 0.000 1.038 99 I CB 2.395 39.728 38.000 -1.112 0.000 1.244 99 I HN 0.481 nan 8.210 nan 0.000 0.420 100 Q N 7.420 127.091 119.800 -0.215 0.000 2.337 100 Q HA 0.423 4.766 4.340 0.005 0.000 0.255 100 Q C -1.457 174.499 176.000 -0.073 0.000 0.997 100 Q CA -0.580 55.158 55.803 -0.107 0.000 0.925 100 Q CB 0.907 29.599 28.738 -0.076 0.000 1.212 100 Q HN 0.619 nan 8.270 nan 0.000 0.436 101 L N 2.883 124.104 121.223 -0.004 0.000 2.349 101 L HA 0.621 4.964 4.340 0.005 0.000 0.275 101 L C -0.059 176.939 176.870 0.214 0.000 1.115 101 L CA -0.433 54.435 54.840 0.046 0.000 0.820 101 L CB 1.044 43.184 42.059 0.135 0.000 1.135 101 L HN 0.693 nan 8.230 nan 0.000 0.445 102 A N 2.488 125.344 122.820 0.061 0.000 2.556 102 A HA 0.708 5.031 4.320 0.005 0.000 0.294 102 A C -1.498 176.082 177.584 -0.007 0.000 1.091 102 A CA -0.457 51.664 52.037 0.140 0.000 0.704 102 A CB 1.862 20.908 19.000 0.076 0.000 1.300 102 A HN 0.764 nan 8.150 nan 0.000 0.406 103 H N 0.844 119.936 119.070 0.037 0.000 3.224 103 H HA 0.523 5.082 4.556 0.006 0.000 0.331 103 H C 0.398 175.741 175.328 0.024 0.000 1.002 103 H CA 0.171 56.227 56.048 0.012 0.000 1.473 103 H CB 1.797 31.623 29.762 0.107 0.000 1.830 103 H HN 0.816 nan 8.280 nan 0.000 0.485 104 A N 3.641 126.445 122.820 -0.025 0.000 2.121 104 A HA 0.193 4.516 4.320 0.005 0.000 0.218 104 A C 1.717 179.504 177.584 0.339 0.000 1.154 104 A CA 1.391 53.443 52.037 0.024 0.000 0.679 104 A CB -0.544 18.385 19.000 -0.118 0.000 0.795 104 A HN 1.198 nan 8.150 nan 0.000 0.458 105 G N 0.445 109.534 108.800 0.482 0.000 2.583 105 G HA2 -0.451 3.512 3.960 0.005 0.000 0.292 105 G HA3 -0.451 3.512 3.960 0.005 0.000 0.292 105 G C 1.012 176.072 174.900 0.268 0.000 1.203 105 G CA 1.256 46.596 45.100 0.399 0.000 0.987 105 G HN 1.187 nan 8.290 nan 0.000 0.554 106 R N 0.890 121.508 120.500 0.196 0.000 2.316 106 R HA 0.210 4.553 4.340 0.005 0.000 0.202 106 R C 1.742 178.110 176.300 0.112 0.000 1.029 106 R CA 1.657 57.846 56.100 0.148 0.000 1.018 106 R CB -0.142 30.230 30.300 0.120 0.000 0.888 106 R HN 0.459 nan 8.270 nan 0.000 0.471 107 K N 0.773 121.225 120.400 0.088 0.000 2.372 107 K HA 0.265 4.588 4.320 0.005 0.000 0.200 107 K C 0.049 176.702 176.600 0.088 0.000 1.022 107 K CA -0.005 56.280 56.287 -0.003 0.000 1.125 107 K CB 1.084 33.506 32.500 -0.131 0.000 0.855 107 K HN 0.222 nan 8.250 nan 0.000 0.524 108 A N 0.965 123.842 122.820 0.095 0.000 2.425 108 A HA 0.450 4.773 4.320 0.005 0.000 0.242 108 A C 0.827 178.257 177.584 -0.256 0.000 1.077 108 A CA 0.537 52.581 52.037 0.012 0.000 0.781 108 A CB -0.249 18.844 19.000 0.155 0.000 1.020 108 A HN 0.435 nan 8.150 nan 0.000 0.494 109 G N 1.436 109.819 108.800 -0.696 0.000 2.462 109 G HA2 0.130 4.093 3.960 0.005 0.000 0.283 109 G HA3 0.130 4.093 3.960 0.005 0.000 0.283 109 G C 0.083 174.406 174.900 -0.963 0.000 1.043 109 G CA 0.513 44.556 45.100 -1.761 0.000 1.300 109 G HN 2.244 nan 8.290 nan 0.000 0.518 110 T N -1.852 112.354 114.554 -0.580 0.000 2.916 110 T HA 0.921 5.274 4.350 0.005 0.000 0.292 110 T C 0.475 174.990 174.700 -0.309 0.000 1.055 110 T CA 0.067 61.938 62.100 -0.381 0.000 1.009 110 T CB 2.221 70.956 68.868 -0.221 0.000 1.118 110 T HN 1.865 nan 8.240 nan 0.000 0.497 111 A N 1.581 124.241 122.820 -0.268 0.000 2.346 111 A HA 0.560 4.883 4.320 0.005 0.000 0.252 111 A C 0.611 177.980 177.584 -0.357 0.000 1.089 111 A CA -0.674 51.219 52.037 -0.240 0.000 0.797 111 A CB -0.149 18.727 19.000 -0.205 0.000 1.047 111 A HN 0.901 nan 8.150 nan 0.000 0.494 112 R N 1.191 121.406 120.500 -0.475 0.000 2.638 112 R HA 0.049 4.392 4.340 0.005 0.000 0.268 112 R C -1.737 174.039 176.300 -0.873 0.000 1.006 112 R CA -0.518 55.013 56.100 -0.948 0.000 1.088 112 R CB -0.055 29.428 30.300 -1.361 0.000 0.950 112 R HN 0.493 nan 8.270 nan 0.000 0.419 113 P HA -0.202 nan 4.420 nan 0.000 0.214 113 P C 0.546 177.711 177.300 -0.224 0.000 1.163 113 P CA 1.455 64.310 63.100 -0.408 0.000 0.889 113 P CB -0.092 31.473 31.700 -0.226 0.000 0.790 114 W N -0.171 121.012 121.300 -0.195 0.000 3.077 114 W HA 0.161 4.823 4.660 0.004 0.000 0.245 114 W C 0.759 177.204 176.519 -0.122 0.000 1.316 114 W CA 0.202 57.465 57.345 -0.137 0.000 1.537 114 W CB -1.162 28.218 29.460 -0.135 0.000 1.131 114 W HN 0.018 nan 8.180 nan 0.000 0.695 115 E N 0.075 120.066 120.200 -0.347 0.000 2.501 115 E HA 0.296 4.649 4.350 0.005 0.000 0.200 115 E C 1.663 178.163 176.600 -0.166 0.000 1.016 115 E CA 0.326 56.590 56.400 -0.227 0.000 0.921 115 E CB 0.500 30.007 29.700 -0.321 0.000 1.034 115 E HN 0.395 nan 8.360 nan 0.000 0.468 116 G N 0.225 108.935 108.800 -0.149 0.000 2.339 116 G HA2 -0.276 3.687 3.960 0.005 0.000 0.209 116 G HA3 -0.276 3.687 3.960 0.005 0.000 0.209 116 G C 1.001 175.818 174.900 -0.139 0.000 1.015 116 G CA -0.282 44.750 45.100 -0.114 0.000 0.635 116 G HN 0.640 nan 8.290 nan 0.000 0.499 117 G N 0.218 108.896 108.800 -0.203 0.000 2.179 117 G HA2 -0.226 3.737 3.960 0.005 0.000 0.257 117 G HA3 -0.226 3.737 3.960 0.005 0.000 0.257 117 G C 0.339 175.126 174.900 -0.188 0.000 1.010 117 G CA 1.248 46.224 45.100 -0.206 0.000 0.736 117 G HN 0.920 nan 8.290 nan 0.000 0.513 118 K N 0.566 120.849 120.400 -0.195 0.000 2.295 118 K HA 0.394 4.717 4.320 0.005 0.000 0.270 118 K C -1.928 174.491 176.600 -0.302 0.000 1.011 118 K CA -2.317 53.834 56.287 -0.227 0.000 0.953 118 K CB 0.224 32.621 32.500 -0.172 0.000 0.956 118 K HN 0.112 nan 8.250 nan 0.000 0.477 119 P HA 0.051 nan 4.420 nan 0.000 0.268 119 P C 0.218 177.344 177.300 -0.289 0.000 1.208 119 P CA 0.179 63.033 63.100 -0.410 0.000 0.777 119 P CB 0.433 31.848 31.700 -0.476 0.000 0.875 120 L N 0.758 121.789 121.223 -0.320 0.000 3.016 120 L HA 0.315 4.658 4.340 0.005 0.000 0.267 120 L C 1.275 178.118 176.870 -0.046 0.000 1.182 120 L CA 0.266 54.980 54.840 -0.210 0.000 0.997 120 L CB -0.074 41.797 42.059 -0.313 0.000 1.354 120 L HN 0.717 nan 8.230 nan 0.000 0.569 121 G N -0.702 108.069 108.800 -0.048 0.000 2.147 121 G HA2 -0.253 3.710 3.960 0.005 0.000 0.244 121 G HA3 -0.253 3.710 3.960 0.005 0.000 0.244 121 G C -0.186 174.861 174.900 0.245 0.000 1.005 121 G CA -0.377 44.771 45.100 0.081 0.000 0.713 121 G HN 0.141 nan 8.290 nan 0.000 0.515 122 W N -0.044 121.245 121.300 -0.019 0.000 2.112 122 W HA 0.509 5.172 4.660 0.004 0.000 0.349 122 W C 1.292 177.810 176.519 -0.001 0.000 1.289 122 W CA -1.131 56.202 57.345 -0.019 0.000 1.256 122 W CB 0.200 29.644 29.460 -0.027 0.000 1.148 122 W HN 0.095 nan 8.180 nan 0.000 0.590 123 R N 1.993 122.617 120.500 0.206 0.000 4.154 123 R HA 0.162 4.505 4.340 0.005 0.000 0.186 123 R C 0.030 176.426 176.300 0.160 0.000 1.750 123 R CA -0.311 55.869 56.100 0.133 0.000 1.431 123 R CB -0.877 29.459 30.300 0.061 0.000 1.383 123 R HN 0.276 nan 8.270 nan 0.000 0.788 124 V N -0.444 119.591 119.914 0.202 0.000 2.999 124 V HA 0.239 4.362 4.120 0.005 0.000 0.307 124 V C 0.656 176.851 176.094 0.168 0.000 1.084 124 V CA -0.672 61.754 62.300 0.210 0.000 1.155 124 V CB 0.994 32.936 31.823 0.198 0.000 0.975 124 V HN 0.204 nan 8.190 nan 0.000 0.490 125 V N 1.159 121.189 119.914 0.194 0.000 3.103 125 V HA 1.139 5.262 4.120 0.005 0.000 0.318 125 V C 0.316 176.505 176.094 0.158 0.000 1.114 125 V CA 0.111 62.502 62.300 0.151 0.000 1.020 125 V CB 1.190 33.091 31.823 0.131 0.000 1.085 125 V HN 1.745 nan 8.190 nan 0.000 0.446 126 G N -0.038 108.833 108.800 0.118 0.000 2.559 126 G HA2 0.600 4.563 3.960 0.005 0.000 0.291 126 G HA3 0.600 4.563 3.960 0.005 0.000 0.291 126 G C -2.671 172.216 174.900 -0.022 0.000 1.424 126 G CA -0.126 45.035 45.100 0.101 0.000 0.786 126 G HN 0.541 nan 8.290 nan 0.000 0.485 127 P HA 0.046 nan 4.420 nan 0.000 0.217 127 P C 0.621 177.726 177.300 -0.325 0.000 1.150 127 P CA 0.954 63.607 63.100 -0.746 0.000 0.832 127 P CB 0.330 31.212 31.700 -1.364 0.000 0.787 128 S N -0.526 115.054 115.700 -0.201 0.000 2.569 128 S HA 0.436 4.910 4.470 0.005 0.000 0.280 128 S C -2.801 171.769 174.600 -0.051 0.000 1.111 128 S CA -1.221 56.912 58.200 -0.111 0.000 0.887 128 S CB 2.016 65.151 63.200 -0.108 0.000 1.095 128 S HN -0.022 nan 8.310 nan 0.000 0.476 129 P HA 0.334 nan 4.420 nan 0.000 0.226 129 P C -1.056 176.245 177.300 0.001 0.000 1.783 129 P CA 0.126 63.224 63.100 -0.003 0.000 0.980 129 P CB -0.890 30.810 31.700 -0.000 0.000 1.967 130 I N 3.566 124.137 120.570 0.001 0.000 2.411 130 I HA 0.319 4.492 4.170 0.005 0.000 0.284 130 I C -2.090 174.044 176.117 0.029 0.000 1.012 130 I CA -3.028 58.275 61.300 0.004 0.000 1.119 130 I CB 2.330 40.320 38.000 -0.016 0.000 1.261 130 I HN -0.067 nan 8.210 nan 0.000 0.448 131 P HA -0.072 nan 4.420 nan 0.000 0.268 131 P C 0.559 177.893 177.300 0.057 0.000 1.208 131 P CA 0.008 63.159 63.100 0.085 0.000 0.777 131 P CB 0.953 32.711 31.700 0.096 0.000 0.875 132 F N 1.706 121.578 119.950 -0.129 0.000 2.051 132 F HA -0.085 4.446 4.527 0.005 0.000 0.296 132 F C 0.791 176.428 175.800 -0.271 0.000 1.122 132 F CA 1.826 59.659 58.000 -0.278 0.000 1.201 132 F CB -0.079 38.588 39.000 -0.555 0.000 0.978 132 F HN 0.353 nan 8.300 nan 0.000 0.472 133 D N -1.506 118.710 120.400 -0.306 0.000 2.752 133 D HA 0.179 4.822 4.640 0.005 0.000 0.313 133 D C -1.593 174.779 176.300 0.120 0.000 1.225 133 D CA -0.662 53.205 54.000 -0.222 0.000 0.976 133 D CB 1.247 41.856 40.800 -0.319 0.000 1.443 133 D HN 0.055 nan 8.370 nan 0.000 0.515 134 E N -0.801 119.461 120.200 0.104 0.000 2.414 134 E HA 0.362 4.715 4.350 0.005 0.000 0.263 134 E C 0.639 177.372 176.600 0.223 0.000 1.000 134 E CA 1.477 57.957 56.400 0.134 0.000 0.914 134 E CB 0.478 30.216 29.700 0.065 0.000 0.948 134 E HN 0.657 nan 8.360 nan 0.000 0.444 135 G N 2.923 111.812 108.800 0.150 0.000 2.259 135 G HA2 -0.277 3.686 3.960 0.005 0.000 0.217 135 G HA3 -0.277 3.686 3.960 0.005 0.000 0.217 135 G C -0.443 174.459 174.900 0.004 0.000 1.001 135 G CA -0.139 44.991 45.100 0.050 0.000 0.627 135 G HN 0.527 nan 8.290 nan 0.000 0.501 136 Y N 2.021 122.352 120.300 0.051 0.000 2.352 136 Y HA 0.553 5.107 4.550 0.006 0.000 0.326 136 Y C -1.623 174.305 175.900 0.048 0.000 1.166 136 Y CA -2.014 56.121 58.100 0.058 0.000 1.182 136 Y CB 1.180 39.719 38.460 0.131 0.000 1.216 136 Y HN 0.001 nan 8.280 nan 0.000 0.474 137 P HA -0.028 nan 4.420 nan 0.000 0.269 137 P C -0.874 176.507 177.300 0.135 0.000 1.211 137 P CA -0.211 62.962 63.100 0.122 0.000 0.781 137 P CB 0.429 32.193 31.700 0.107 0.000 0.877 138 V N 4.541 124.511 119.914 0.094 0.000 2.508 138 V HA 0.166 4.289 4.120 0.005 0.000 0.281 138 V C -1.595 174.546 176.094 0.079 0.000 1.041 138 V CA -1.050 61.297 62.300 0.078 0.000 1.016 138 V CB 0.263 32.118 31.823 0.052 0.000 0.984 138 V HN 0.634 nan 8.190 nan 0.000 0.478 139 P HA 0.285 nan 4.420 nan 0.000 0.277 139 P C -0.591 176.743 177.300 0.056 0.000 1.240 139 P CA -0.591 62.558 63.100 0.082 0.000 0.798 139 P CB 0.921 32.672 31.700 0.085 0.000 0.979 140 E N 2.623 122.859 120.200 0.059 0.000 2.229 140 E HA 0.228 4.581 4.350 0.005 0.000 0.283 140 E C -2.006 174.610 176.600 0.027 0.000 1.030 140 E CA -1.925 54.497 56.400 0.038 0.000 0.836 140 E CB 0.081 29.804 29.700 0.038 0.000 1.068 140 E HN 0.330 nan 8.360 nan 0.000 0.401 141 P HA -0.015 nan 4.420 nan 0.000 0.267 141 P C -0.309 176.987 177.300 -0.006 0.000 1.205 141 P CA 0.152 63.243 63.100 -0.014 0.000 0.765 141 P CB 0.446 32.129 31.700 -0.028 0.000 0.828 142 L N 3.582 124.808 121.223 0.004 0.000 2.514 142 L HA 0.026 4.369 4.340 0.005 0.000 0.280 142 L C 1.299 178.131 176.870 -0.063 0.000 1.223 142 L CA 0.259 55.085 54.840 -0.024 0.000 0.864 142 L CB -0.151 41.894 42.059 -0.022 0.000 1.118 142 L HN 0.450 nan 8.230 nan 0.000 0.494 143 D N 0.814 121.168 120.400 -0.076 0.000 2.478 143 D HA 0.116 4.759 4.640 0.005 0.000 0.263 143 D C 0.656 176.864 176.300 -0.153 0.000 1.153 143 D CA -0.679 53.270 54.000 -0.084 0.000 1.038 143 D CB 0.503 41.276 40.800 -0.045 0.000 1.120 143 D HN 0.448 nan 8.370 nan 0.000 0.564 144 E N -0.206 119.921 120.200 -0.123 0.000 2.070 144 E HA -0.269 4.084 4.350 0.005 0.000 0.197 144 E C 1.934 178.455 176.600 -0.132 0.000 1.004 144 E CA 1.702 58.013 56.400 -0.149 0.000 0.805 144 E CB -0.344 29.334 29.700 -0.036 0.000 0.744 144 E HN 0.589 nan 8.360 nan 0.000 0.451 145 A N 1.546 124.321 122.820 -0.076 0.000 1.865 145 A HA -0.133 4.190 4.320 0.005 0.000 0.217 145 A C 2.549 180.096 177.584 -0.061 0.000 1.191 145 A CA 1.996 54.003 52.037 -0.050 0.000 0.623 145 A CB -1.324 17.658 19.000 -0.029 0.000 0.826 145 A HN 0.365 nan 8.150 nan 0.000 0.444 146 G N -0.816 107.938 108.800 -0.076 0.000 2.440 146 G HA2 -0.250 3.713 3.960 0.005 0.000 0.218 146 G HA3 -0.250 3.713 3.960 0.005 0.000 0.218 146 G C 1.650 176.489 174.900 -0.101 0.000 1.154 146 G CA 1.280 46.340 45.100 -0.067 0.000 0.767 146 G HN 0.472 nan 8.290 nan 0.000 0.552 147 M N 0.019 119.466 119.600 -0.254 0.000 2.159 147 M HA -0.018 4.465 4.480 0.005 0.000 0.263 147 M C 2.399 178.636 176.300 -0.105 0.000 1.063 147 M CA 1.631 56.647 55.300 -0.474 0.000 1.110 147 M CB -0.083 31.826 32.600 -1.153 0.000 1.374 147 M HN 0.309 nan 8.290 nan 0.000 0.411 148 E N 0.632 120.785 120.200 -0.078 0.000 2.152 148 E HA -0.157 4.196 4.350 0.005 0.000 0.192 148 E C 1.926 178.565 176.600 0.065 0.000 0.983 148 E CA 1.267 57.681 56.400 0.024 0.000 0.818 148 E CB -0.108 29.595 29.700 0.006 0.000 0.758 148 E HN 0.294 nan 8.360 nan 0.000 0.467 149 R N 0.240 120.765 120.500 0.042 0.000 2.061 149 R HA -0.065 4.278 4.340 0.005 0.000 0.230 149 R C 2.390 178.749 176.300 0.099 0.000 1.140 149 R CA 1.728 57.861 56.100 0.054 0.000 0.940 149 R CB -0.442 29.874 30.300 0.027 0.000 0.839 149 R HN 0.292 nan 8.270 nan 0.000 0.429 150 I N 1.296 121.943 120.570 0.128 0.000 2.194 150 I HA -0.340 3.833 4.170 0.005 0.000 0.246 150 I C 2.596 178.907 176.117 0.322 0.000 1.093 150 I CA 1.162 62.587 61.300 0.209 0.000 1.355 150 I CB -0.382 37.735 38.000 0.196 0.000 1.046 150 I HN 0.298 nan 8.210 nan 0.000 0.413 151 L N 0.401 121.802 121.223 0.298 0.000 2.043 151 L HA -0.289 4.054 4.340 0.005 0.000 0.212 151 L C 2.680 179.668 176.870 0.196 0.000 1.075 151 L CA 1.703 56.675 54.840 0.219 0.000 0.752 151 L CB -0.289 41.887 42.059 0.195 0.000 0.891 151 L HN 0.307 nan 8.230 nan 0.000 0.432 152 Q N -0.648 119.243 119.800 0.151 0.000 2.245 152 Q HA -0.019 4.324 4.340 0.005 0.000 0.201 152 Q C 2.265 178.330 176.000 0.109 0.000 0.955 152 Q CA 1.175 57.045 55.803 0.112 0.000 0.870 152 Q CB -0.146 28.639 28.738 0.079 0.000 0.945 152 Q HN 0.687 nan 8.270 nan 0.000 0.461 153 A N 0.238 123.124 122.820 0.110 0.000 1.898 153 A HA -0.139 4.184 4.320 0.005 0.000 0.216 153 A C 1.851 179.439 177.584 0.008 0.000 1.181 153 A CA 0.920 52.988 52.037 0.052 0.000 0.620 153 A CB -0.773 18.240 19.000 0.021 0.000 0.819 153 A HN 0.233 nan 8.150 nan 0.000 0.442 154 F N 0.089 120.062 119.950 0.038 0.000 2.120 154 F HA -0.213 4.318 4.527 0.006 0.000 0.300 154 F C 2.480 178.279 175.800 -0.001 0.000 1.095 154 F CA 1.838 59.841 58.000 0.005 0.000 1.249 154 F CB -0.614 38.366 39.000 -0.034 0.000 0.995 154 F HN 0.041 nan 8.300 nan 0.000 0.480 155 V N -0.339 119.689 119.914 0.189 0.000 2.295 155 V HA -0.236 3.887 4.120 0.005 0.000 0.246 155 V C 2.305 178.442 176.094 0.071 0.000 1.049 155 V CA 1.889 64.254 62.300 0.107 0.000 1.024 155 V CB -0.521 31.352 31.823 0.082 0.000 0.648 155 V HN 0.238 nan 8.190 nan 0.000 0.447 156 E N 0.634 120.872 120.200 0.064 0.000 2.150 156 E HA -0.106 4.247 4.350 0.005 0.000 0.193 156 E C 2.334 178.951 176.600 0.028 0.000 0.985 156 E CA 1.264 57.691 56.400 0.045 0.000 0.814 156 E CB -0.788 28.942 29.700 0.051 0.000 0.752 156 E HN 0.601 nan 8.360 nan 0.000 0.466 157 G N 1.583 110.392 108.800 0.015 0.000 2.491 157 G HA2 -0.285 3.678 3.960 0.005 0.000 0.218 157 G HA3 -0.285 3.678 3.960 0.005 0.000 0.218 157 G C 1.754 176.645 174.900 -0.016 0.000 1.180 157 G CA 1.649 46.732 45.100 -0.028 0.000 0.774 157 G HN 0.416 nan 8.290 nan 0.000 0.562 158 A N 0.232 123.065 122.820 0.022 0.000 1.969 158 A HA 0.053 4.376 4.320 0.005 0.000 0.218 158 A C 2.430 180.022 177.584 0.014 0.000 1.169 158 A CA 1.614 53.660 52.037 0.015 0.000 0.635 158 A CB -0.353 18.671 19.000 0.039 0.000 0.810 158 A HN 0.361 nan 8.150 nan 0.000 0.445 159 R N -1.096 119.417 120.500 0.022 0.000 2.066 159 R HA -0.079 4.264 4.340 0.005 0.000 0.232 159 R C 2.521 178.834 176.300 0.021 0.000 1.131 159 R CA 1.562 57.675 56.100 0.022 0.000 0.955 159 R CB -0.241 30.074 30.300 0.024 0.000 0.851 159 R HN 0.526 nan 8.270 nan 0.000 0.432 160 R N 0.255 120.765 120.500 0.017 0.000 2.073 160 R HA -0.126 4.217 4.340 0.005 0.000 0.234 160 R C 2.185 178.509 176.300 0.040 0.000 1.134 160 R CA 1.625 57.736 56.100 0.018 0.000 0.952 160 R CB -0.287 30.015 30.300 0.003 0.000 0.850 160 R HN 0.229 nan 8.270 nan 0.000 0.433 161 A N 0.682 123.518 122.820 0.027 0.000 1.940 161 A HA -0.167 4.156 4.320 0.005 0.000 0.219 161 A C 2.129 179.818 177.584 0.175 0.000 1.176 161 A CA 1.365 53.459 52.037 0.095 0.000 0.631 161 A CB -0.539 18.421 19.000 -0.065 0.000 0.814 161 A HN 0.332 nan 8.150 nan 0.000 0.446 162 L N -1.697 119.575 121.223 0.082 0.000 2.109 162 L HA -0.082 4.261 4.340 0.005 0.000 0.207 162 L C 2.766 179.660 176.870 0.039 0.000 1.086 162 L CA 1.119 55.996 54.840 0.061 0.000 0.760 162 L CB -0.430 41.647 42.059 0.030 0.000 0.910 162 L HN 0.320 nan 8.230 nan 0.000 0.437 163 R N -0.025 120.495 120.500 0.034 0.000 2.189 163 R HA -0.070 4.273 4.340 0.005 0.000 0.223 163 R C 2.131 178.435 176.300 0.007 0.000 1.092 163 R CA 0.998 57.106 56.100 0.014 0.000 0.989 163 R CB -0.136 30.172 30.300 0.014 0.000 0.876 163 R HN 0.325 nan 8.270 nan 0.000 0.457 164 A N -0.602 122.241 122.820 0.039 0.000 2.169 164 A HA 0.161 4.484 4.320 0.005 0.000 0.212 164 A C 1.366 178.871 177.584 -0.132 0.000 1.153 164 A CA 1.020 53.059 52.037 0.003 0.000 0.756 164 A CB 0.164 19.240 19.000 0.127 0.000 0.813 164 A HN 0.434 nan 8.150 nan 0.000 0.471 165 G N -2.316 106.423 108.800 -0.102 0.000 2.168 165 G HA2 -0.183 3.780 3.960 0.005 0.000 0.197 165 G HA3 -0.183 3.780 3.960 0.005 0.000 0.197 165 G C -0.055 174.700 174.900 -0.241 0.000 0.997 165 G CA -0.189 44.801 45.100 -0.183 0.000 0.658 165 G HN 0.255 nan 8.290 nan 0.000 0.513 166 F N 1.237 121.141 119.950 -0.077 0.000 2.484 166 F HA 0.450 4.979 4.527 0.005 0.000 0.360 166 F C 1.726 177.470 175.800 -0.093 0.000 1.101 166 F CA 0.635 58.578 58.000 -0.095 0.000 1.251 166 F CB 1.026 39.960 39.000 -0.111 0.000 1.132 166 F HN 0.107 nan 8.300 nan 0.000 0.570 167 Q N 1.196 121.041 119.800 0.076 0.000 2.217 167 Q HA 0.274 4.617 4.340 0.005 0.000 0.217 167 Q C -0.848 175.121 176.000 -0.051 0.000 0.844 167 Q CA 0.092 55.893 55.803 -0.002 0.000 0.957 167 Q CB 1.279 30.000 28.738 -0.028 0.000 1.127 167 Q HN 0.372 nan 8.270 nan 0.000 0.503 168 V N 1.473 121.338 119.914 -0.082 0.000 2.709 168 V HA 0.367 4.490 4.120 0.005 0.000 0.308 168 V C -1.072 174.872 176.094 -0.250 0.000 1.062 168 V CA -0.783 61.364 62.300 -0.255 0.000 0.901 168 V CB 2.361 33.911 31.823 -0.455 0.000 1.003 168 V HN 0.091 nan 8.190 nan 0.000 0.425 169 I N 3.474 123.885 120.570 -0.265 0.000 2.418 169 I HA 0.490 4.663 4.170 0.005 0.000 0.287 169 I C -0.052 175.954 176.117 -0.184 0.000 1.008 169 I CA -0.610 60.578 61.300 -0.187 0.000 1.104 169 I CB 1.731 39.675 38.000 -0.093 0.000 1.264 169 I HN 0.792 nan 8.210 nan 0.000 0.438 170 E N 6.825 126.943 120.200 -0.136 0.000 2.166 170 E HA 0.510 4.863 4.350 0.005 0.000 0.275 170 E C -1.328 175.292 176.600 0.034 0.000 0.941 170 E CA -0.648 55.748 56.400 -0.006 0.000 0.784 170 E CB 1.455 31.179 29.700 0.041 0.000 1.115 170 E HN 0.496 nan 8.360 nan 0.000 0.399 171 L N 4.441 125.698 121.223 0.057 0.000 2.281 171 L HA 0.173 4.516 4.340 0.005 0.000 0.285 171 L C 0.184 177.123 176.870 0.116 0.000 1.074 171 L CA -0.679 54.203 54.840 0.070 0.000 0.817 171 L CB 0.444 42.471 42.059 -0.053 0.000 1.168 171 L HN 0.571 nan 8.230 nan 0.000 0.434 172 H N 5.992 125.114 119.070 0.086 0.000 3.157 172 H HA 0.194 4.753 4.556 0.005 0.000 0.260 172 H C 0.020 175.380 175.328 0.052 0.000 1.232 172 H CA -0.008 56.087 56.048 0.077 0.000 1.488 172 H CB 0.532 30.367 29.762 0.122 0.000 1.548 172 H HN 0.527 nan 8.280 nan 0.000 0.487 173 M N 3.893 123.640 119.600 0.244 0.000 2.771 173 M HA 0.363 4.846 4.480 0.005 0.000 0.341 173 M C 0.209 176.543 176.300 0.056 0.000 1.226 173 M CA -0.289 55.062 55.300 0.083 0.000 0.955 173 M CB 0.588 33.207 32.600 0.032 0.000 1.318 173 M HN 0.420 nan 8.290 nan 0.000 0.514 174 A N -0.913 122.025 122.820 0.196 0.000 2.344 174 A HA 0.696 5.019 4.320 0.005 0.000 0.307 174 A C 0.091 177.721 177.584 0.076 0.000 1.151 174 A CA -0.357 51.689 52.037 0.014 0.000 0.842 174 A CB 0.384 19.212 19.000 -0.287 0.000 1.350 174 A HN 0.752 nan 8.150 nan 0.000 0.459 175 H N -1.245 117.862 119.070 0.062 0.000 3.109 175 H HA -0.205 4.354 4.556 0.005 0.000 0.245 175 H C 1.208 176.270 175.328 -0.444 0.000 1.187 175 H CA 0.996 57.002 56.048 -0.069 0.000 1.136 175 H CB -1.339 28.502 29.762 0.131 0.000 1.243 175 H HN 2.249 nan 8.280 nan 0.000 0.328 176 G N -1.461 107.226 108.800 -0.189 0.000 2.176 176 G HA2 -0.356 3.607 3.960 0.005 0.000 0.253 176 G HA3 -0.356 3.607 3.960 0.005 0.000 0.253 176 G C 0.077 174.809 174.900 -0.280 0.000 0.979 176 G CA 0.529 45.492 45.100 -0.228 0.000 0.641 176 G HN 0.429 nan 8.290 nan 0.000 0.530 177 Y N -0.742 119.538 120.300 -0.034 0.000 2.286 177 Y HA 0.604 5.158 4.550 0.005 0.000 0.347 177 Y C 1.777 177.689 175.900 0.019 0.000 1.351 177 Y CA -0.609 57.459 58.100 -0.054 0.000 1.640 177 Y CB -0.333 38.003 38.460 -0.208 0.000 1.560 177 Y HN 0.052 nan 8.280 nan 0.000 0.574 178 L N 0.517 121.914 121.223 0.289 0.000 1.963 178 L HA -0.261 4.082 4.340 0.005 0.000 0.220 178 L C 1.828 178.827 176.870 0.214 0.000 1.076 178 L CA 1.940 56.938 54.840 0.263 0.000 0.772 178 L CB -1.038 41.150 42.059 0.214 0.000 0.892 178 L HN 0.702 nan 8.230 nan 0.000 0.435 179 L N -1.328 119.929 121.223 0.057 0.000 2.201 179 L HA -0.130 4.214 4.340 0.005 0.000 0.212 179 L C 2.634 179.472 176.870 -0.052 0.000 1.105 179 L CA 1.174 55.964 54.840 -0.085 0.000 0.775 179 L CB -0.624 41.277 42.059 -0.264 0.000 0.913 179 L HN 0.438 nan 8.230 nan 0.000 0.440 180 S N -0.132 115.540 115.700 -0.047 0.000 2.387 180 S HA -0.152 4.321 4.470 0.005 0.000 0.226 180 S C 2.258 176.802 174.600 -0.093 0.000 1.026 180 S CA 1.390 59.505 58.200 -0.141 0.000 0.972 180 S CB -0.149 62.984 63.200 -0.111 0.000 0.814 180 S HN 0.568 nan 8.310 nan 0.000 0.477 181 S N -0.053 115.664 115.700 0.028 0.000 2.447 181 S HA 0.034 4.507 4.470 0.005 0.000 0.233 181 S C 1.513 176.126 174.600 0.021 0.000 1.006 181 S CA 0.636 58.854 58.200 0.030 0.000 0.957 181 S CB -0.904 62.334 63.200 0.063 0.000 0.773 181 S HN 0.568 nan 8.310 nan 0.000 0.507 182 F N 1.210 121.131 119.950 -0.050 0.000 2.456 182 F HA 0.288 4.818 4.527 0.005 0.000 0.298 182 F C 1.983 177.729 175.800 -0.091 0.000 1.104 182 F CA 0.552 58.541 58.000 -0.019 0.000 1.435 182 F CB -0.129 38.908 39.000 0.062 0.000 1.078 182 F HN 0.178 nan 8.300 nan 0.000 0.546 183 L N -1.609 119.563 121.223 -0.084 0.000 2.127 183 L HA -0.027 4.316 4.340 0.005 0.000 0.203 183 L C 1.369 178.188 176.870 -0.085 0.000 1.080 183 L CA 0.350 54.990 54.840 -0.334 0.000 0.768 183 L CB -0.413 41.008 42.059 -1.063 0.000 0.924 183 L HN -0.125 nan 8.230 nan 0.000 0.444 184 S N -0.079 115.572 115.700 -0.082 0.000 2.565 184 S HA 0.205 4.678 4.470 0.005 0.000 0.274 184 S C -1.807 172.826 174.600 0.056 0.000 1.309 184 S CA -1.390 56.847 58.200 0.062 0.000 1.043 184 S CB 0.990 64.200 63.200 0.017 0.000 0.939 184 S HN -0.071 nan 8.310 nan 0.000 0.504 185 P HA 0.176 nan 4.420 nan 0.000 0.255 185 P C 0.645 177.953 177.300 0.013 0.000 1.248 185 P CA 0.250 63.372 63.100 0.038 0.000 0.807 185 P CB -0.044 31.683 31.700 0.045 0.000 1.150 186 L N -0.800 120.433 121.223 0.017 0.000 2.554 186 L HA 0.075 4.418 4.340 0.005 0.000 0.226 186 L C 1.832 178.690 176.870 -0.020 0.000 1.137 186 L CA 1.282 56.121 54.840 -0.003 0.000 0.863 186 L CB -0.707 41.354 42.059 0.002 0.000 0.985 186 L HN 0.108 nan 8.230 nan 0.000 0.451 187 S N -2.820 112.865 115.700 -0.025 0.000 2.653 187 S HA 0.099 4.572 4.470 0.005 0.000 0.259 187 S C 0.598 175.143 174.600 -0.091 0.000 1.076 187 S CA -0.451 57.724 58.200 -0.043 0.000 1.051 187 S CB 0.078 63.264 63.200 -0.022 0.000 0.994 187 S HN 0.266 nan 8.310 nan 0.000 0.552 188 N N 2.444 121.089 118.700 -0.092 0.000 2.558 188 N HA 0.326 5.069 4.740 0.005 0.000 0.242 188 N C -0.718 174.744 175.510 -0.079 0.000 0.979 188 N CA -0.136 52.830 53.050 -0.142 0.000 0.931 188 N CB 0.975 39.364 38.487 -0.164 0.000 1.122 188 N HN 0.295 nan 8.380 nan 0.000 0.508 189 Q N 2.544 122.296 119.800 -0.080 0.000 2.263 189 Q HA 0.235 4.579 4.340 0.005 0.000 0.337 189 Q C -0.289 175.684 176.000 -0.045 0.000 0.906 189 Q CA -0.273 55.501 55.803 -0.047 0.000 1.124 189 Q CB 0.893 29.610 28.738 -0.036 0.000 1.255 189 Q HN 0.397 nan 8.270 nan 0.000 0.435 190 R N 0.715 121.182 120.500 -0.055 0.000 2.582 190 R HA 0.150 4.494 4.340 0.005 0.000 0.271 190 R C 1.124 177.422 176.300 -0.004 0.000 1.078 190 R CA 0.390 56.471 56.100 -0.031 0.000 1.127 190 R CB 0.465 30.751 30.300 -0.025 0.000 1.038 190 R HN 0.105 nan 8.270 nan 0.000 0.500 191 T N -3.087 111.470 114.554 0.004 0.000 3.174 191 T HA 0.049 4.402 4.350 0.005 0.000 0.269 191 T C 0.123 174.830 174.700 0.012 0.000 1.017 191 T CA -0.542 61.561 62.100 0.005 0.000 0.899 191 T CB -0.304 68.564 68.868 0.000 0.000 1.077 191 T HN 0.631 nan 8.240 nan 0.000 0.552 192 D N 1.288 121.707 120.400 0.032 0.000 2.541 192 D HA 0.492 5.135 4.640 0.005 0.000 0.276 192 D C 1.573 177.862 176.300 -0.019 0.000 1.190 192 D CA -0.506 53.514 54.000 0.034 0.000 1.095 192 D CB 0.259 41.117 40.800 0.096 0.000 1.173 192 D HN 0.024 nan 8.370 nan 0.000 0.604 193 A N -1.599 121.157 122.820 -0.107 0.000 2.248 193 A HA -0.037 4.286 4.320 0.005 0.000 0.210 193 A C 0.685 177.960 177.584 -0.515 0.000 1.174 193 A CA 0.700 52.539 52.037 -0.331 0.000 0.750 193 A CB -0.961 17.767 19.000 -0.454 0.000 0.780 193 A HN 0.491 nan 8.150 nan 0.000 0.478 194 Y N -1.483 118.854 120.300 0.061 0.000 2.557 194 Y HA 0.440 4.993 4.550 0.006 0.000 0.247 194 Y C 1.233 177.188 175.900 0.091 0.000 1.164 194 Y CA -0.118 58.056 58.100 0.123 0.000 1.218 194 Y CB 0.467 39.048 38.460 0.201 0.000 1.210 194 Y HN 0.281 nan 8.280 nan 0.000 0.529 195 G N -1.834 107.035 108.800 0.115 0.000 2.921 195 G HA2 0.520 4.483 3.960 0.005 0.000 0.291 195 G HA3 0.520 4.483 3.960 0.005 0.000 0.291 195 G C 0.391 175.308 174.900 0.029 0.000 1.370 195 G CA -0.198 44.936 45.100 0.058 0.000 0.847 195 G HN 0.344 nan 8.290 nan 0.000 0.532 196 G N -0.222 108.589 108.800 0.018 0.000 3.487 196 G HA2 -0.086 3.878 3.960 0.005 0.000 0.295 196 G HA3 -0.086 3.878 3.960 0.005 0.000 0.295 196 G C 1.113 176.022 174.900 0.016 0.000 1.454 196 G CA 1.146 46.252 45.100 0.010 0.000 1.039 196 G HN 2.289 nan 8.290 nan 0.000 0.624 197 S N 1.112 116.819 115.700 0.012 0.000 2.614 197 S HA 0.563 5.036 4.470 0.005 0.000 0.265 197 S C 1.401 176.020 174.600 0.032 0.000 1.303 197 S CA 0.352 58.559 58.200 0.011 0.000 1.000 197 S CB 1.778 64.979 63.200 0.001 0.000 0.935 197 S HN 1.607 nan 8.310 nan 0.000 0.551 198 L N 0.750 121.988 121.223 0.025 0.000 2.042 198 L HA -0.031 4.312 4.340 0.005 0.000 0.210 198 L C 2.494 179.408 176.870 0.074 0.000 1.076 198 L CA 2.362 57.230 54.840 0.048 0.000 0.749 198 L CB -1.249 40.805 42.059 -0.009 0.000 0.893 198 L HN 0.992 nan 8.230 nan 0.000 0.432 199 E N -0.357 119.871 120.200 0.046 0.000 2.051 199 E HA -0.227 4.126 4.350 0.005 0.000 0.192 199 E C 1.964 178.593 176.600 0.049 0.000 0.991 199 E CA 1.657 58.086 56.400 0.048 0.000 0.799 199 E CB -0.248 29.465 29.700 0.021 0.000 0.748 199 E HN 0.509 nan 8.360 nan 0.000 0.449 200 N N 0.248 118.964 118.700 0.027 0.000 2.069 200 N HA -0.125 4.618 4.740 0.005 0.000 0.191 200 N C 1.740 177.317 175.510 0.112 0.000 1.031 200 N CA 1.405 54.464 53.050 0.014 0.000 0.852 200 N CB -0.224 38.260 38.487 -0.006 0.000 1.018 200 N HN 0.158 nan 8.380 nan 0.000 0.423 201 R N -0.093 120.483 120.500 0.127 0.000 2.115 201 R HA 0.089 4.432 4.340 0.005 0.000 0.230 201 R C 1.732 178.124 176.300 0.154 0.000 1.111 201 R CA 0.926 57.129 56.100 0.173 0.000 0.976 201 R CB -0.135 30.259 30.300 0.156 0.000 0.870 201 R HN 0.296 nan 8.270 nan 0.000 0.445 202 M N -0.356 119.311 119.600 0.112 0.000 2.618 202 M HA -0.010 4.473 4.480 0.005 0.000 0.240 202 M C 2.060 178.432 176.300 0.120 0.000 1.123 202 M CA 0.659 55.980 55.300 0.033 0.000 1.060 202 M CB 0.021 32.686 32.600 0.108 0.000 1.535 202 M HN 0.077 nan 8.290 nan 0.000 0.507 203 R N 0.520 121.137 120.500 0.194 0.000 2.062 203 R HA -0.154 4.189 4.340 0.005 0.000 0.231 203 R C 2.110 178.609 176.300 0.331 0.000 1.136 203 R CA 1.597 57.832 56.100 0.226 0.000 0.948 203 R CB -0.253 30.131 30.300 0.141 0.000 0.845 203 R HN 0.239 nan 8.270 nan 0.000 0.430 204 F N 1.738 121.812 119.950 0.206 0.000 2.075 204 F HA 0.013 4.543 4.527 0.005 0.000 0.297 204 F C -1.145 174.561 175.800 -0.155 0.000 1.113 204 F CA 0.635 58.595 58.000 -0.067 0.000 1.218 204 F CB -1.241 37.466 39.000 -0.489 0.000 0.984 204 F HN 0.017 nan 8.300 nan 0.000 0.472 205 P HA -0.175 nan 4.420 nan 0.000 0.216 205 P C 2.190 179.436 177.300 -0.089 0.000 1.150 205 P CA 1.800 64.730 63.100 -0.284 0.000 0.837 205 P CB -0.129 31.457 31.700 -0.189 0.000 0.786 206 L N -1.197 120.069 121.223 0.072 0.000 2.093 206 L HA -0.185 4.158 4.340 0.005 0.000 0.208 206 L C 2.589 179.468 176.870 0.015 0.000 1.085 206 L CA 1.434 56.333 54.840 0.097 0.000 0.755 206 L CB -0.939 41.215 42.059 0.157 0.000 0.904 206 L HN 0.019 nan 8.230 nan 0.000 0.435 207 Q N -0.427 119.389 119.800 0.027 0.000 2.061 207 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 207 Q C 2.349 178.311 176.000 -0.063 0.000 0.984 207 Q CA 1.757 57.579 55.803 0.031 0.000 0.846 207 Q CB -0.322 28.504 28.738 0.148 0.000 0.902 207 Q HN 0.354 nan 8.270 nan 0.000 0.421 208 V N 1.145 120.924 119.914 -0.226 0.000 2.287 208 V HA -0.316 3.807 4.120 0.005 0.000 0.248 208 V C 2.316 178.280 176.094 -0.218 0.000 1.053 208 V CA 1.927 64.034 62.300 -0.323 0.000 1.027 208 V CB -1.177 30.228 31.823 -0.696 0.000 0.646 208 V HN 0.430 nan 8.190 nan 0.000 0.447 209 A N -0.739 121.970 122.820 -0.185 0.000 1.933 209 A HA -0.316 4.007 4.320 0.005 0.000 0.218 209 A C 2.291 179.834 177.584 -0.068 0.000 1.175 209 A CA 2.189 54.154 52.037 -0.120 0.000 0.628 209 A CB -0.559 18.383 19.000 -0.096 0.000 0.814 209 A HN 0.636 nan 8.150 nan 0.000 0.444 210 Q N -0.626 119.147 119.800 -0.046 0.000 2.079 210 Q HA -0.091 4.252 4.340 0.005 0.000 0.200 210 Q C 2.150 178.142 176.000 -0.013 0.000 0.974 210 Q CA 1.518 57.310 55.803 -0.018 0.000 0.840 210 Q CB -0.322 28.417 28.738 0.002 0.000 0.898 210 Q HN 0.593 nan 8.270 nan 0.000 0.430 211 A N -0.176 122.634 122.820 -0.016 0.000 1.929 211 A HA -0.079 4.244 4.320 0.005 0.000 0.216 211 A C 2.141 179.728 177.584 0.006 0.000 1.176 211 A CA 1.277 53.316 52.037 0.003 0.000 0.628 211 A CB -0.441 18.567 19.000 0.013 0.000 0.816 211 A HN 0.299 nan 8.150 nan 0.000 0.444 212 V N 0.066 119.974 119.914 -0.009 0.000 2.358 212 V HA -0.203 3.920 4.120 0.005 0.000 0.246 212 V C 2.580 178.674 176.094 0.000 0.000 1.047 212 V CA 2.137 64.440 62.300 0.004 0.000 1.035 212 V CB -0.842 30.978 31.823 -0.005 0.000 0.658 212 V HN 0.628 nan 8.190 nan 0.000 0.452 213 R N 0.809 121.303 120.500 -0.010 0.000 2.139 213 R HA -0.219 4.124 4.340 0.005 0.000 0.243 213 R C 2.018 178.319 176.300 0.001 0.000 1.145 213 R CA 1.885 57.981 56.100 -0.006 0.000 0.976 213 R CB -0.463 29.830 30.300 -0.011 0.000 0.866 213 R HN 0.612 nan 8.270 nan 0.000 0.449 214 E N -1.008 119.194 120.200 0.004 0.000 2.208 214 E HA -0.077 4.276 4.350 0.005 0.000 0.193 214 E C 1.360 177.966 176.600 0.010 0.000 0.988 214 E CA 1.229 57.634 56.400 0.008 0.000 0.828 214 E CB 0.303 30.010 29.700 0.011 0.000 0.763 214 E HN 0.374 nan 8.360 nan 0.000 0.478 215 V N -2.514 117.408 119.914 0.012 0.000 3.621 215 V HA 0.212 4.335 4.120 0.005 0.000 0.285 215 V C 0.482 176.582 176.094 0.010 0.000 1.346 215 V CA -0.358 61.950 62.300 0.014 0.000 1.104 215 V CB 0.725 32.560 31.823 0.020 0.000 0.913 215 V HN -0.175 nan 8.190 nan 0.000 0.432 216 V N 3.380 123.298 119.914 0.007 0.000 2.333 216 V HA 0.439 4.562 4.120 0.005 0.000 0.274 216 V C -2.196 173.899 176.094 0.002 0.000 1.028 216 V CA -1.802 60.499 62.300 0.003 0.000 0.851 216 V CB 0.841 32.663 31.823 -0.002 0.000 1.000 216 V HN 0.349 nan 8.190 nan 0.000 0.456 217 P HA -0.011 nan 4.420 nan 0.000 0.264 217 P C 0.991 178.292 177.300 0.002 0.000 1.179 217 P CA 0.002 63.103 63.100 0.001 0.000 0.763 217 P CB 0.428 32.128 31.700 -0.000 0.000 0.806 218 R N 2.580 123.082 120.500 0.003 0.000 2.117 218 R HA -0.248 4.095 4.340 0.005 0.000 0.243 218 R C 1.144 177.448 176.300 0.006 0.000 1.143 218 R CA 1.751 57.855 56.100 0.005 0.000 0.968 218 R CB -0.941 29.362 30.300 0.005 0.000 0.863 218 R HN 0.288 nan 8.270 nan 0.000 0.444 219 E N 0.976 121.177 120.200 0.003 0.000 2.233 219 E HA -0.054 4.299 4.350 0.005 0.000 0.199 219 E C 0.141 176.741 176.600 0.002 0.000 1.004 219 E CA 1.031 57.432 56.400 0.002 0.000 0.819 219 E CB -0.052 29.647 29.700 -0.001 0.000 0.738 219 E HN 0.387 nan 8.360 nan 0.000 0.478 220 L N 1.308 122.530 121.223 -0.002 0.000 2.305 220 L HA 0.383 4.726 4.340 0.005 0.000 0.284 220 L C -2.383 174.480 176.870 -0.012 0.000 1.013 220 L CA -2.523 52.310 54.840 -0.012 0.000 0.819 220 L CB 1.501 43.550 42.059 -0.018 0.000 1.227 220 L HN -0.234 nan 8.230 nan 0.000 0.417 221 P HA 0.113 nan 4.420 nan 0.000 0.271 221 P C -0.903 176.379 177.300 -0.031 0.000 1.216 221 P CA -0.307 62.808 63.100 0.025 0.000 0.771 221 P CB 0.877 32.622 31.700 0.076 0.000 0.864 222 L N 4.877 126.138 121.223 0.062 0.000 2.296 222 L HA 0.560 4.903 4.340 0.005 0.000 0.286 222 L C -1.202 175.825 176.870 0.261 0.000 1.023 222 L CA -0.282 54.593 54.840 0.057 0.000 0.812 222 L CB 0.019 42.096 42.059 0.030 0.000 1.223 222 L HN 0.085 nan 8.230 nan 0.000 0.421 223 F N 4.199 124.123 119.950 -0.043 0.000 2.450 223 F HA 0.709 5.239 4.527 0.005 0.000 0.328 223 F C 0.015 175.775 175.800 -0.067 0.000 1.068 223 F CA -1.252 56.716 58.000 -0.053 0.000 1.007 223 F CB 1.975 40.949 39.000 -0.044 0.000 1.251 223 F HN 0.122 nan 8.300 nan 0.000 0.492 224 V N 1.953 121.926 119.914 0.098 0.000 2.569 224 V HA 0.409 4.532 4.120 0.005 0.000 0.301 224 V C -0.272 175.821 176.094 -0.003 0.000 1.044 224 V CA -1.046 61.264 62.300 0.015 0.000 0.874 224 V CB 1.988 33.762 31.823 -0.082 0.000 1.002 224 V HN 0.647 nan 8.190 nan 0.000 0.424 225 R N 2.838 123.346 120.500 0.012 0.000 2.357 225 R HA 0.768 5.111 4.340 0.005 0.000 0.296 225 R C -1.175 175.126 176.300 0.000 0.000 1.052 225 R CA -0.156 55.927 56.100 -0.027 0.000 0.988 225 R CB 1.630 31.864 30.300 -0.110 0.000 1.025 225 R HN 0.549 nan 8.270 nan 0.000 0.469 226 V N 2.597 122.502 119.914 -0.014 0.000 2.962 226 V HA 0.363 4.486 4.120 0.005 0.000 0.313 226 V C -0.913 175.148 176.094 -0.054 0.000 1.099 226 V CA -0.584 61.713 62.300 -0.006 0.000 0.971 226 V CB 2.725 34.613 31.823 0.108 0.000 1.028 226 V HN 0.862 nan 8.190 nan 0.000 0.430 227 S N 3.781 119.423 115.700 -0.098 0.000 2.400 227 S HA 0.448 4.921 4.470 0.005 0.000 0.295 227 S C 1.019 175.544 174.600 -0.126 0.000 1.113 227 S CA 0.243 58.404 58.200 -0.066 0.000 1.064 227 S CB 1.138 64.328 63.200 -0.017 0.000 0.990 227 S HN 1.070 nan 8.310 nan 0.000 0.502 228 A N 3.499 126.189 122.820 -0.217 0.000 2.014 228 A HA 0.140 4.463 4.320 0.005 0.000 0.218 228 A C 1.303 178.665 177.584 -0.371 0.000 1.163 228 A CA 0.835 52.720 52.037 -0.252 0.000 0.652 228 A CB 0.055 18.791 19.000 -0.440 0.000 0.808 228 A HN 0.611 nan 8.150 nan 0.000 0.449 229 T N -1.356 112.797 114.554 -0.669 0.000 2.903 229 T HA 0.419 4.772 4.350 0.005 0.000 0.299 229 T C -0.340 174.105 174.700 -0.425 0.000 1.093 229 T CA 0.085 61.860 62.100 -0.542 0.000 1.002 229 T CB 1.570 69.830 68.868 -1.014 0.000 1.127 229 T HN 0.258 nan 8.240 nan 0.000 0.488 230 D N 0.737 121.043 120.400 -0.158 0.000 2.350 230 D HA 0.065 4.708 4.640 0.005 0.000 0.213 230 D C 0.555 176.954 176.300 0.164 0.000 1.031 230 D CA 0.017 54.024 54.000 0.011 0.000 0.861 230 D CB -0.333 40.519 40.800 0.087 0.000 0.926 230 D HN 0.821 nan 8.370 nan 0.000 0.520 231 W N -0.473 120.878 121.300 0.084 0.000 2.560 231 W HA -0.135 4.528 4.660 0.005 0.000 0.279 231 W C 0.726 177.280 176.519 0.058 0.000 1.090 231 W CA -0.053 57.344 57.345 0.087 0.000 0.535 231 W CB -1.582 27.941 29.460 0.106 0.000 2.121 231 W HN 0.273 nan 8.180 nan 0.000 1.314 232 G N 0.690 109.606 108.800 0.194 0.000 2.388 232 G HA2 0.533 4.496 3.960 0.005 0.000 0.330 232 G HA3 0.533 4.496 3.960 0.005 0.000 0.330 232 G C -0.339 174.612 174.900 0.085 0.000 1.142 232 G CA -0.775 44.401 45.100 0.126 0.000 0.908 232 G HN 0.060 nan 8.290 nan 0.000 0.473 233 E N 0.306 120.547 120.200 0.068 0.000 2.558 233 E HA 0.209 4.562 4.350 0.005 0.000 0.255 233 E C 1.353 177.970 176.600 0.027 0.000 0.968 233 E CA 1.438 57.865 56.400 0.044 0.000 0.939 233 E CB 0.542 30.263 29.700 0.034 0.000 0.921 233 E HN 1.008 nan 8.360 nan 0.000 0.477 234 G N 3.006 111.815 108.800 0.015 0.000 2.168 234 G HA2 -0.283 3.680 3.960 0.005 0.000 0.263 234 G HA3 -0.283 3.680 3.960 0.005 0.000 0.263 234 G C 0.576 175.481 174.900 0.009 0.000 0.977 234 G CA 0.215 45.317 45.100 0.003 0.000 0.659 234 G HN 0.764 nan 8.290 nan 0.000 0.533 235 G N -1.447 107.366 108.800 0.022 0.000 2.509 235 G HA2 0.425 4.388 3.960 0.005 0.000 0.269 235 G HA3 0.425 4.388 3.960 0.005 0.000 0.269 235 G C 0.246 175.186 174.900 0.067 0.000 1.416 235 G CA -0.264 44.870 45.100 0.057 0.000 1.052 235 G HN 0.525 nan 8.290 nan 0.000 0.542 236 W N 1.335 122.585 121.300 -0.085 0.000 2.210 236 W HA 0.429 5.093 4.660 0.006 0.000 0.330 236 W C 0.266 176.691 176.519 -0.157 0.000 1.334 236 W CA 0.201 57.478 57.345 -0.113 0.000 1.227 236 W CB 0.941 30.326 29.460 -0.124 0.000 1.178 236 W HN 0.538 nan 8.180 nan 0.000 0.560 237 S N 4.507 119.830 115.700 -0.628 0.000 2.671 237 S HA 0.299 4.772 4.470 0.005 0.000 0.299 237 S C 0.303 174.610 174.600 -0.488 0.000 1.116 237 S CA -0.809 57.133 58.200 -0.431 0.000 0.912 237 S CB 1.698 64.709 63.200 -0.316 0.000 1.130 237 S HN 0.540 nan 8.310 nan 0.000 0.501 238 L N 1.242 122.291 121.223 -0.290 0.000 2.042 238 L HA -0.001 4.342 4.340 0.005 0.000 0.210 238 L C 2.453 179.218 176.870 -0.175 0.000 1.076 238 L CA 2.042 56.777 54.840 -0.175 0.000 0.749 238 L CB -1.148 40.900 42.059 -0.019 0.000 0.893 238 L HN 0.837 nan 8.230 nan 0.000 0.432 239 E N -0.091 119.987 120.200 -0.203 0.000 2.085 239 E HA -0.220 4.133 4.350 0.005 0.000 0.194 239 E C 1.892 178.321 176.600 -0.285 0.000 0.994 239 E CA 1.450 57.737 56.400 -0.189 0.000 0.801 239 E CB -0.323 29.278 29.700 -0.166 0.000 0.743 239 E HN 0.617 nan 8.360 nan 0.000 0.453 240 D N -0.011 120.056 120.400 -0.555 0.000 2.117 240 D HA -0.104 4.539 4.640 0.005 0.000 0.197 240 D C 1.913 177.898 176.300 -0.526 0.000 0.987 240 D CA 1.330 54.786 54.000 -0.905 0.000 0.829 240 D CB -0.476 39.094 40.800 -2.051 0.000 0.961 240 D HN 0.139 nan 8.370 nan 0.000 0.460 241 T N 1.536 115.923 114.554 -0.278 0.000 2.720 241 T HA -0.101 4.252 4.350 0.005 0.000 0.268 241 T C 2.246 177.055 174.700 0.182 0.000 1.037 241 T CA 0.623 62.895 62.100 0.286 0.000 1.144 241 T CB -0.302 68.713 68.868 0.245 0.000 0.864 241 T HN 0.137 nan 8.240 nan 0.000 0.444 242 L N 0.699 121.943 121.223 0.036 0.000 2.042 242 L HA -0.103 4.240 4.340 0.005 0.000 0.210 242 L C 3.018 179.920 176.870 0.052 0.000 1.076 242 L CA 1.316 56.175 54.840 0.032 0.000 0.749 242 L CB -0.672 41.383 42.059 -0.006 0.000 0.893 242 L HN 0.242 nan 8.230 nan 0.000 0.432 243 A N -0.517 122.331 122.820 0.046 0.000 1.929 243 A HA -0.201 4.122 4.320 0.005 0.000 0.216 243 A C 2.146 179.849 177.584 0.198 0.000 1.176 243 A CA 0.976 53.058 52.037 0.075 0.000 0.628 243 A CB -0.634 18.378 19.000 0.020 0.000 0.816 243 A HN 0.365 nan 8.150 nan 0.000 0.444 244 F N 1.316 121.332 119.950 0.110 0.000 2.113 244 F HA -0.040 4.490 4.527 0.005 0.000 0.297 244 F C 2.499 178.355 175.800 0.093 0.000 1.103 244 F CA 0.778 58.881 58.000 0.171 0.000 1.248 244 F CB -0.824 38.391 39.000 0.358 0.000 0.999 244 F HN 0.247 nan 8.300 nan 0.000 0.475 245 A N 0.988 123.840 122.820 0.053 0.000 1.908 245 A HA -0.219 4.104 4.320 0.005 0.000 0.218 245 A C 2.385 179.918 177.584 -0.086 0.000 1.181 245 A CA 1.838 53.807 52.037 -0.114 0.000 0.627 245 A CB -0.740 18.241 19.000 -0.030 0.000 0.818 245 A HN 0.477 nan 8.150 nan 0.000 0.445 246 R N -1.008 119.484 120.500 -0.013 0.000 2.081 246 R HA -0.097 4.246 4.340 0.005 0.000 0.235 246 R C 2.318 178.608 176.300 -0.018 0.000 1.131 246 R CA 1.271 57.365 56.100 -0.011 0.000 0.960 246 R CB -0.338 29.969 30.300 0.011 0.000 0.856 246 R HN 0.363 nan 8.270 nan 0.000 0.436 247 R N 1.011 121.513 120.500 0.004 0.000 2.066 247 R HA -0.017 4.326 4.340 0.005 0.000 0.232 247 R C 2.418 178.685 176.300 -0.054 0.000 1.131 247 R CA 1.006 57.113 56.100 0.012 0.000 0.955 247 R CB -0.808 29.551 30.300 0.098 0.000 0.851 247 R HN 0.278 nan 8.270 nan 0.000 0.432 248 L N 1.013 122.136 121.223 -0.166 0.000 2.079 248 L HA -0.198 4.145 4.340 0.005 0.000 0.210 248 L C 2.715 179.507 176.870 -0.129 0.000 1.081 248 L CA 1.553 56.259 54.840 -0.224 0.000 0.752 248 L CB -0.459 41.342 42.059 -0.430 0.000 0.896 248 L HN 0.216 nan 8.230 nan 0.000 0.433 249 K N 0.480 120.818 120.400 -0.104 0.000 2.062 249 K HA -0.182 4.141 4.320 0.005 0.000 0.205 249 K C 1.884 178.459 176.600 -0.042 0.000 1.051 249 K CA 1.271 57.518 56.287 -0.068 0.000 0.941 249 K CB 0.041 32.507 32.500 -0.057 0.000 0.719 249 K HN 0.307 nan 8.250 nan 0.000 0.440 250 E N 0.753 120.933 120.200 -0.033 0.000 2.085 250 E HA -0.190 4.163 4.350 0.005 0.000 0.194 250 E C 1.945 178.535 176.600 -0.017 0.000 0.994 250 E CA 1.375 57.764 56.400 -0.018 0.000 0.801 250 E CB -0.109 29.586 29.700 -0.007 0.000 0.743 250 E HN 0.327 nan 8.360 nan 0.000 0.453 251 L N -0.547 120.661 121.223 -0.024 0.000 2.353 251 L HA -0.042 4.301 4.340 0.005 0.000 0.220 251 L C 1.440 178.297 176.870 -0.021 0.000 1.133 251 L CA 0.700 55.527 54.840 -0.021 0.000 0.798 251 L CB -0.305 41.736 42.059 -0.029 0.000 0.922 251 L HN 0.365 nan 8.230 nan 0.000 0.445 252 G N -0.234 108.551 108.800 -0.025 0.000 2.130 252 G HA2 -0.216 3.747 3.960 0.005 0.000 0.216 252 G HA3 -0.216 3.747 3.960 0.005 0.000 0.216 252 G C 0.101 174.992 174.900 -0.015 0.000 0.999 252 G CA -0.140 44.950 45.100 -0.016 0.000 0.686 252 G HN 0.058 nan 8.290 nan 0.000 0.515 253 V N 0.402 120.297 119.914 -0.032 0.000 2.655 253 V HA 0.219 4.342 4.120 0.005 0.000 0.300 253 V C 1.465 177.553 176.094 -0.010 0.000 1.044 253 V CA 1.153 63.439 62.300 -0.024 0.000 1.095 253 V CB 1.217 32.996 31.823 -0.073 0.000 0.952 253 V HN 0.400 nan 8.190 nan 0.000 0.485 254 D N 2.994 123.420 120.400 0.043 0.000 2.213 254 D HA 0.209 4.852 4.640 0.005 0.000 0.205 254 D C 0.139 176.422 176.300 -0.029 0.000 0.961 254 D CA 0.714 54.741 54.000 0.045 0.000 0.853 254 D CB 0.401 41.281 40.800 0.133 0.000 0.967 254 D HN 0.382 nan 8.370 nan 0.000 0.496 255 L N 0.189 121.358 121.223 -0.090 0.000 2.565 255 L HA 0.359 4.702 4.340 0.005 0.000 0.261 255 L C -2.061 174.627 176.870 -0.303 0.000 0.932 255 L CA -1.003 53.657 54.840 -0.300 0.000 0.878 255 L CB 1.744 43.404 42.059 -0.665 0.000 1.333 255 L HN -0.195 nan 8.230 nan 0.000 0.409 256 L N 3.994 125.073 121.223 -0.240 0.000 2.265 256 L HA 0.464 4.807 4.340 0.005 0.000 0.288 256 L C -0.618 176.140 176.870 -0.188 0.000 1.058 256 L CA 0.234 54.963 54.840 -0.184 0.000 0.809 256 L CB 1.017 43.001 42.059 -0.126 0.000 1.179 256 L HN 0.533 nan 8.230 nan 0.000 0.429 257 D N 4.278 124.585 120.400 -0.155 0.000 2.380 257 D HA 0.181 4.824 4.640 0.005 0.000 0.230 257 D C -1.070 175.203 176.300 -0.045 0.000 1.154 257 D CA -0.211 53.723 54.000 -0.110 0.000 0.859 257 D CB 0.447 41.209 40.800 -0.063 0.000 1.045 257 D HN 0.525 nan 8.370 nan 0.000 0.495 258 C N 3.761 123.052 119.300 -0.014 0.000 2.203 258 C HA 0.510 4.973 4.460 0.005 0.000 0.325 258 C C 0.952 175.987 174.990 0.074 0.000 1.156 258 C CA -0.596 58.444 59.018 0.037 0.000 1.597 258 C CB -0.696 27.094 27.740 0.083 0.000 2.148 258 C HN 0.558 nan 8.230 nan 0.000 0.472 259 S N 1.929 117.669 115.700 0.068 0.000 2.618 259 S HA 0.896 5.369 4.470 0.005 0.000 0.284 259 S C -0.043 174.642 174.600 0.142 0.000 1.102 259 S CA -0.021 58.272 58.200 0.156 0.000 0.984 259 S CB 1.381 64.735 63.200 0.258 0.000 1.280 259 S HN 1.032 nan 8.310 nan 0.000 0.525 260 S N -1.229 114.646 115.700 0.291 0.000 2.595 260 S HA 0.685 5.158 4.470 0.005 0.000 0.270 260 S C -0.079 174.783 174.600 0.438 0.000 1.145 260 S CA 0.063 58.404 58.200 0.235 0.000 0.825 260 S CB 0.462 63.834 63.200 0.287 0.000 1.107 260 S HN 2.277 nan 8.310 nan 0.000 0.461 261 G N 0.190 109.226 108.800 0.392 0.000 2.725 261 G HA2 0.374 4.337 3.960 0.005 0.000 0.220 261 G HA3 0.374 4.337 3.960 0.005 0.000 0.220 261 G C 0.993 176.057 174.900 0.273 0.000 1.357 261 G CA 1.040 46.406 45.100 0.444 0.000 0.866 261 G HN 2.726 nan 8.290 nan 0.000 0.548 262 G N -3.114 105.802 108.800 0.193 0.000 2.317 262 G HA2 -0.156 3.807 3.960 0.005 0.000 0.227 262 G HA3 -0.156 3.807 3.960 0.005 0.000 0.227 262 G C 1.598 176.589 174.900 0.152 0.000 1.042 262 G CA 1.447 46.613 45.100 0.110 0.000 0.623 262 G HN 1.957 nan 8.290 nan 0.000 0.509 263 V N 1.074 121.067 119.914 0.133 0.000 2.270 263 V HA 0.201 4.324 4.120 0.005 0.000 0.245 263 V C 1.825 177.989 176.094 0.116 0.000 1.043 263 V CA 2.270 64.635 62.300 0.109 0.000 1.014 263 V CB -0.424 31.429 31.823 0.050 0.000 0.645 263 V HN 1.303 nan 8.190 nan 0.000 0.447 264 V N -3.826 116.093 119.914 0.008 0.000 3.158 264 V HA 0.596 4.720 4.120 0.005 0.000 0.311 264 V C 0.392 176.371 176.094 -0.191 0.000 1.181 264 V CA -0.601 61.554 62.300 -0.242 0.000 1.054 264 V CB 2.048 33.760 31.823 -0.185 0.000 1.085 264 V HN -0.025 nan 8.190 nan 0.000 0.446 265 L N 0.265 121.290 121.223 -0.330 0.000 2.500 265 L HA 0.402 4.745 4.340 0.005 0.000 0.219 265 L C 1.958 178.768 176.870 -0.099 0.000 1.057 265 L CA 1.046 55.771 54.840 -0.191 0.000 0.854 265 L CB -0.324 41.562 42.059 -0.289 0.000 1.078 265 L HN 0.745 nan 8.230 nan 0.000 0.480 266 R N 0.401 120.832 120.500 -0.114 0.000 4.263 266 R HA 0.313 4.656 4.340 0.005 0.000 0.248 266 R C -0.531 175.751 176.300 -0.029 0.000 1.796 266 R CA -0.061 56.000 56.100 -0.066 0.000 1.518 266 R CB -0.616 29.641 30.300 -0.071 0.000 1.342 266 R HN 0.156 nan 8.270 nan 0.000 0.706 267 V N -2.605 117.304 119.914 -0.008 0.000 2.914 267 V HA 0.550 4.673 4.120 0.005 0.000 0.314 267 V C -0.317 175.764 176.094 -0.022 0.000 1.084 267 V CA -1.506 60.810 62.300 0.026 0.000 0.963 267 V CB 2.311 34.205 31.823 0.118 0.000 1.025 267 V HN 0.234 nan 8.190 nan 0.000 0.432 268 R N 3.279 123.755 120.500 -0.039 0.000 2.254 268 R HA 0.653 4.996 4.340 0.005 0.000 0.318 268 R C -1.043 175.082 176.300 -0.293 0.000 1.031 268 R CA -0.425 55.600 56.100 -0.125 0.000 0.905 268 R CB 1.362 31.612 30.300 -0.083 0.000 1.050 268 R HN 0.752 nan 8.270 nan 0.000 0.456 269 I N 4.794 125.104 120.570 -0.433 0.000 2.355 269 I HA 0.207 4.381 4.170 0.005 0.000 0.288 269 I C -1.678 174.046 176.117 -0.654 0.000 0.999 269 I CA -2.341 58.464 61.300 -0.825 0.000 1.163 269 I CB 2.012 39.602 38.000 -0.683 0.000 1.316 269 I HN 0.320 nan 8.210 nan 0.000 0.454 270 P HA 0.164 nan 4.420 nan 0.000 0.235 270 P C -0.263 176.745 177.300 -0.487 0.000 1.765 270 P CA -0.146 62.715 63.100 -0.399 0.000 1.034 270 P CB -0.230 31.345 31.700 -0.208 0.000 1.984 271 L N 1.413 122.245 121.223 -0.650 0.000 2.540 271 L HA 0.315 4.658 4.340 0.005 0.000 0.276 271 L C 0.877 177.489 176.870 -0.430 0.000 1.212 271 L CA 0.392 54.709 54.840 -0.873 0.000 0.893 271 L CB -0.019 41.671 42.059 -0.616 0.000 1.138 271 L HN 0.330 nan 8.230 nan 0.000 0.491 272 A N 4.757 127.400 122.820 -0.296 0.000 2.597 272 A HA 0.659 4.982 4.320 0.005 0.000 0.292 272 A C -2.800 174.852 177.584 0.112 0.000 1.057 272 A CA -1.296 50.714 52.037 -0.044 0.000 0.674 272 A CB 1.172 20.173 19.000 0.002 0.000 1.278 272 A HN 0.404 nan 8.150 nan 0.000 0.416 273 P HA 0.268 nan 4.420 nan 0.000 0.258 273 P C 1.026 178.419 177.300 0.155 0.000 1.172 273 P CA 2.578 65.751 63.100 0.121 0.000 0.762 273 P CB 0.346 32.089 31.700 0.072 0.000 0.764 274 G N 3.350 112.260 108.800 0.184 0.000 2.143 274 G HA2 -0.338 3.625 3.960 0.005 0.000 0.249 274 G HA3 -0.338 3.625 3.960 0.005 0.000 0.249 274 G C 0.627 175.591 174.900 0.105 0.000 0.981 274 G CA 0.257 45.421 45.100 0.106 0.000 0.665 274 G HN 0.589 nan 8.290 nan 0.000 0.528 275 F N -0.052 119.912 119.950 0.023 0.000 2.333 275 F HA 0.116 4.646 4.527 0.005 0.000 0.300 275 F C 1.968 177.755 175.800 -0.021 0.000 1.083 275 F CA 1.715 59.726 58.000 0.020 0.000 1.395 275 F CB -0.074 38.965 39.000 0.065 0.000 1.056 275 F HN 0.345 nan 8.300 nan 0.000 0.529 276 Q N 0.374 119.802 119.800 -0.621 0.000 2.319 276 Q HA 0.114 4.457 4.340 0.005 0.000 0.202 276 Q C 2.062 177.883 176.000 -0.300 0.000 0.896 276 Q CA 0.048 55.562 55.803 -0.482 0.000 0.942 276 Q CB 0.617 29.152 28.738 -0.338 0.000 1.083 276 Q HN 0.406 nan 8.270 nan 0.000 0.510 277 V N 2.264 122.037 119.914 -0.234 0.000 2.490 277 V HA -0.168 3.955 4.120 0.005 0.000 0.250 277 V C -0.794 175.196 176.094 -0.173 0.000 1.061 277 V CA 1.762 63.978 62.300 -0.139 0.000 1.064 277 V CB -1.209 30.572 31.823 -0.069 0.000 0.670 277 V HN 0.323 nan 8.190 nan 0.000 0.461 278 P HA -0.121 nan 4.420 nan 0.000 0.220 278 P C 1.488 178.684 177.300 -0.174 0.000 1.148 278 P CA 1.393 64.337 63.100 -0.260 0.000 0.803 278 P CB -0.110 31.390 31.700 -0.333 0.000 0.782 279 F N 1.463 121.403 119.950 -0.018 0.000 2.075 279 F HA -0.051 4.479 4.527 0.005 0.000 0.297 279 F C 2.739 178.524 175.800 -0.027 0.000 1.113 279 F CA 0.937 58.920 58.000 -0.029 0.000 1.218 279 F CB -2.097 36.877 39.000 -0.042 0.000 0.984 279 F HN -0.066 nan 8.300 nan 0.000 0.472 280 A N -0.398 122.498 122.820 0.126 0.000 1.933 280 A HA -0.220 4.103 4.320 0.005 0.000 0.218 280 A C 2.192 179.787 177.584 0.018 0.000 1.175 280 A CA 1.947 54.011 52.037 0.046 0.000 0.628 280 A CB -0.979 18.026 19.000 0.007 0.000 0.814 280 A HN 0.449 nan 8.150 nan 0.000 0.444 281 D N -0.002 120.402 120.400 0.006 0.000 2.084 281 D HA -0.068 4.575 4.640 0.005 0.000 0.196 281 D C 2.197 178.502 176.300 0.008 0.000 0.985 281 D CA 1.360 55.357 54.000 -0.005 0.000 0.826 281 D CB -0.119 40.668 40.800 -0.021 0.000 0.978 281 D HN 0.305 nan 8.370 nan 0.000 0.456 282 A N 0.862 123.698 122.820 0.027 0.000 1.873 282 A HA -0.162 4.161 4.320 0.005 0.000 0.218 282 A C 2.672 180.273 177.584 0.028 0.000 1.193 282 A CA 1.915 53.972 52.037 0.034 0.000 0.629 282 A CB -1.059 17.979 19.000 0.063 0.000 0.826 282 A HN 0.235 nan 8.150 nan 0.000 0.447 283 V N 0.188 120.125 119.914 0.037 0.000 2.287 283 V HA -0.302 3.821 4.120 0.005 0.000 0.248 283 V C 2.733 178.826 176.094 -0.002 0.000 1.053 283 V CA 2.538 64.849 62.300 0.018 0.000 1.027 283 V CB -0.819 31.014 31.823 0.016 0.000 0.646 283 V HN 0.734 nan 8.190 nan 0.000 0.447 284 R N 0.133 120.629 120.500 -0.007 0.000 2.092 284 R HA -0.164 4.180 4.340 0.005 0.000 0.231 284 R C 2.235 178.527 176.300 -0.013 0.000 1.119 284 R CA 1.739 57.828 56.100 -0.019 0.000 0.970 284 R CB -0.127 30.159 30.300 -0.024 0.000 0.864 284 R HN 0.448 nan 8.270 nan 0.000 0.440 285 K N -0.675 119.721 120.400 -0.007 0.000 2.314 285 K HA 0.049 4.372 4.320 0.005 0.000 0.198 285 K C 1.977 178.574 176.600 -0.004 0.000 1.045 285 K CA 0.658 56.941 56.287 -0.006 0.000 0.988 285 K CB 0.339 32.837 32.500 -0.004 0.000 0.783 285 K HN 0.141 nan 8.250 nan 0.000 0.484 286 R N -0.401 120.097 120.500 -0.002 0.000 2.237 286 R HA 0.100 4.443 4.340 0.005 0.000 0.195 286 R C 1.568 177.865 176.300 -0.005 0.000 0.956 286 R CA 0.244 56.343 56.100 -0.002 0.000 1.029 286 R CB 0.622 30.922 30.300 0.001 0.000 0.972 286 R HN -0.067 nan 8.270 nan 0.000 0.493 287 V N -1.392 118.518 119.914 -0.007 0.000 3.307 287 V HA 0.269 4.392 4.120 0.005 0.000 0.244 287 V C 1.277 177.361 176.094 -0.017 0.000 1.196 287 V CA 0.927 63.220 62.300 -0.012 0.000 1.132 287 V CB 0.932 32.747 31.823 -0.014 0.000 0.875 287 V HN 0.531 nan 8.190 nan 0.000 0.468 288 G N 0.875 109.664 108.800 -0.018 0.000 2.176 288 G HA2 -0.228 3.735 3.960 0.005 0.000 0.253 288 G HA3 -0.228 3.735 3.960 0.005 0.000 0.253 288 G C -0.078 174.805 174.900 -0.029 0.000 0.979 288 G CA 0.308 45.396 45.100 -0.021 0.000 0.641 288 G HN 0.419 nan 8.290 nan 0.000 0.530 289 L N 2.247 123.447 121.223 -0.038 0.000 2.331 289 L HA 0.637 4.980 4.340 0.005 0.000 0.278 289 L C 1.093 177.926 176.870 -0.062 0.000 1.106 289 L CA -0.958 53.850 54.840 -0.054 0.000 0.824 289 L CB 0.404 42.422 42.059 -0.068 0.000 1.142 289 L HN 0.255 nan 8.230 nan 0.000 0.443 290 R N 2.770 123.227 120.500 -0.073 0.000 2.734 290 R HA 0.342 4.685 4.340 0.005 0.000 0.266 290 R C -0.261 175.962 176.300 -0.129 0.000 1.044 290 R CA 0.389 56.435 56.100 -0.090 0.000 1.128 290 R CB -0.061 30.184 30.300 -0.092 0.000 1.010 290 R HN 0.821 nan 8.270 nan 0.000 0.461 291 T N -2.197 112.280 114.554 -0.127 0.000 2.896 291 T HA 0.600 4.953 4.350 0.005 0.000 0.297 291 T C -0.059 174.546 174.700 -0.159 0.000 1.108 291 T CA -1.003 61.013 62.100 -0.140 0.000 1.004 291 T CB 2.311 71.133 68.868 -0.077 0.000 1.159 291 T HN 0.617 nan 8.240 nan 0.000 0.499 292 G N -0.200 108.498 108.800 -0.169 0.000 2.415 292 G HA2 0.684 4.647 3.960 0.005 0.000 0.327 292 G HA3 0.684 4.647 3.960 0.005 0.000 0.327 292 G C -0.645 174.218 174.900 -0.062 0.000 1.182 292 G CA -0.847 44.173 45.100 -0.134 0.000 0.924 292 G HN 1.081 nan 8.290 nan 0.000 0.470 293 A N 0.990 123.789 122.820 -0.035 0.000 2.324 293 A HA 0.868 5.191 4.320 0.005 0.000 0.330 293 A C -0.761 176.826 177.584 0.005 0.000 1.165 293 A CA -0.846 51.184 52.037 -0.013 0.000 0.813 293 A CB 2.023 21.014 19.000 -0.015 0.000 1.197 293 A HN 1.646 nan 8.150 nan 0.000 0.484 294 V N 0.564 120.486 119.914 0.012 0.000 3.077 294 V HA 0.788 4.911 4.120 0.005 0.000 0.299 294 V C -0.354 175.755 176.094 0.025 0.000 1.276 294 V CA 0.812 63.134 62.300 0.038 0.000 0.993 294 V CB 2.125 33.987 31.823 0.065 0.000 1.076 294 V HN 2.446 nan 8.190 nan 0.000 0.434 295 G N 4.939 113.785 108.800 0.076 0.000 2.648 295 G HA2 0.219 4.182 3.960 0.005 0.000 0.317 295 G HA3 0.219 4.182 3.960 0.005 0.000 0.317 295 G C -0.474 174.558 174.900 0.219 0.000 1.216 295 G CA -0.353 44.840 45.100 0.155 0.000 1.210 295 G HN 1.795 nan 8.290 nan 0.000 0.583 296 L N 0.152 121.493 121.223 0.197 0.000 3.660 296 L HA -0.216 4.127 4.340 0.005 0.000 0.440 296 L C 0.581 177.507 176.870 0.094 0.000 1.262 296 L CA 0.579 55.505 54.840 0.143 0.000 0.837 296 L CB -0.992 41.176 42.059 0.183 0.000 1.689 296 L HN 0.617 nan 8.230 nan 0.000 0.890 297 I N 0.030 120.633 120.570 0.056 0.000 2.304 297 I HA 0.203 4.376 4.170 0.005 0.000 0.291 297 I C 1.334 177.419 176.117 -0.053 0.000 1.018 297 I CA 0.546 61.859 61.300 0.022 0.000 1.260 297 I CB 1.302 39.318 38.000 0.027 0.000 1.390 297 I HN 0.295 nan 8.210 nan 0.000 0.475 298 T N -0.783 113.741 114.554 -0.049 0.000 3.087 298 T HA 0.190 4.543 4.350 0.005 0.000 0.283 298 T C 0.495 175.150 174.700 -0.076 0.000 0.956 298 T CA -0.103 61.910 62.100 -0.145 0.000 0.894 298 T CB 0.420 69.253 68.868 -0.059 0.000 1.160 298 T HN 0.438 nan 8.240 nan 0.000 0.532 299 T N 2.843 117.476 114.554 0.131 0.000 2.916 299 T HA 0.485 4.838 4.350 0.005 0.000 0.298 299 T C -2.360 172.565 174.700 0.375 0.000 1.031 299 T CA -1.292 60.990 62.100 0.303 0.000 0.993 299 T CB 2.348 71.316 68.868 0.166 0.000 1.045 299 T HN -0.287 nan 8.240 nan 0.000 0.454 300 P HA -0.053 nan 4.420 nan 0.000 0.215 300 P C 0.990 178.395 177.300 0.174 0.000 1.153 300 P CA 1.082 64.335 63.100 0.254 0.000 0.853 300 P CB 0.336 32.114 31.700 0.128 0.000 0.788 301 E N -0.563 119.720 120.200 0.138 0.000 2.150 301 E HA -0.197 4.156 4.350 0.005 0.000 0.193 301 E C 2.167 178.820 176.600 0.089 0.000 0.985 301 E CA 0.881 57.340 56.400 0.099 0.000 0.814 301 E CB -0.663 29.085 29.700 0.080 0.000 0.752 301 E HN 0.390 nan 8.360 nan 0.000 0.466 302 Q N 0.411 120.272 119.800 0.101 0.000 2.079 302 Q HA -0.112 4.231 4.340 0.005 0.000 0.200 302 Q C 2.074 178.119 176.000 0.076 0.000 0.974 302 Q CA 1.468 57.319 55.803 0.081 0.000 0.840 302 Q CB -0.140 28.648 28.738 0.084 0.000 0.898 302 Q HN 0.289 nan 8.270 nan 0.000 0.430 303 A N 0.642 123.522 122.820 0.101 0.000 1.898 303 A HA -0.199 4.124 4.320 0.005 0.000 0.216 303 A C 1.893 179.507 177.584 0.051 0.000 1.181 303 A CA 1.603 53.688 52.037 0.080 0.000 0.620 303 A CB -0.617 18.455 19.000 0.120 0.000 0.819 303 A HN 0.534 nan 8.150 nan 0.000 0.442 304 E N -0.020 120.219 120.200 0.065 0.000 2.051 304 E HA -0.136 4.217 4.350 0.005 0.000 0.192 304 E C 1.983 178.605 176.600 0.036 0.000 0.991 304 E CA 2.201 58.629 56.400 0.048 0.000 0.799 304 E CB -0.660 29.082 29.700 0.071 0.000 0.748 304 E HN 0.494 nan 8.360 nan 0.000 0.449 305 T N 1.396 115.975 114.554 0.042 0.000 2.720 305 T HA -0.176 4.177 4.350 0.005 0.000 0.268 305 T C 1.800 176.513 174.700 0.021 0.000 1.037 305 T CA 1.638 63.757 62.100 0.032 0.000 1.144 305 T CB -0.498 68.391 68.868 0.035 0.000 0.864 305 T HN 0.376 nan 8.240 nan 0.000 0.444 306 L N -0.112 121.124 121.223 0.020 0.000 2.201 306 L HA 0.164 4.507 4.340 0.005 0.000 0.212 306 L C 2.039 178.910 176.870 0.002 0.000 1.105 306 L CA 1.440 56.285 54.840 0.009 0.000 0.775 306 L CB -0.973 41.090 42.059 0.008 0.000 0.913 306 L HN 0.166 nan 8.230 nan 0.000 0.440 307 L N -0.884 120.340 121.223 0.003 0.000 2.095 307 L HA -0.059 4.284 4.340 0.005 0.000 0.204 307 L C 2.847 179.717 176.870 -0.000 0.000 1.080 307 L CA 0.744 55.581 54.840 -0.005 0.000 0.759 307 L CB -0.642 41.410 42.059 -0.011 0.000 0.914 307 L HN 0.354 nan 8.230 nan 0.000 0.439 308 Q N 0.021 119.826 119.800 0.007 0.000 2.170 308 Q HA -0.164 4.179 4.340 0.005 0.000 0.203 308 Q C 2.264 178.268 176.000 0.006 0.000 0.976 308 Q CA 1.671 57.480 55.803 0.009 0.000 0.858 308 Q CB -0.248 28.500 28.738 0.016 0.000 0.907 308 Q HN 0.510 nan 8.270 nan 0.000 0.433 309 A N -0.315 122.508 122.820 0.005 0.000 2.168 309 A HA 0.200 4.523 4.320 0.005 0.000 0.215 309 A C 1.530 179.113 177.584 -0.002 0.000 1.152 309 A CA 1.159 53.197 52.037 0.002 0.000 0.716 309 A CB -0.308 18.693 19.000 0.002 0.000 0.794 309 A HN 0.452 nan 8.150 nan 0.000 0.465 310 G N -1.314 107.483 108.800 -0.004 0.000 2.147 310 G HA2 -0.252 3.711 3.960 0.005 0.000 0.244 310 G HA3 -0.252 3.711 3.960 0.005 0.000 0.244 310 G C 0.880 175.773 174.900 -0.012 0.000 1.005 310 G CA 0.740 45.834 45.100 -0.008 0.000 0.713 310 G HN 0.483 nan 8.290 nan 0.000 0.515 311 S N -0.579 115.113 115.700 -0.012 0.000 2.489 311 S HA 0.581 5.054 4.470 0.005 0.000 0.228 311 S C 1.120 175.708 174.600 -0.021 0.000 0.995 311 S CA 1.679 59.869 58.200 -0.016 0.000 0.934 311 S CB 0.072 63.262 63.200 -0.016 0.000 0.771 311 S HN 1.947 nan 8.310 nan 0.000 0.522 312 A N 0.122 122.927 122.820 -0.025 0.000 2.566 312 A HA 0.552 4.875 4.320 0.005 0.000 0.290 312 A C -1.129 176.431 177.584 -0.039 0.000 1.071 312 A CA -0.626 51.389 52.037 -0.036 0.000 0.658 312 A CB 0.189 19.167 19.000 -0.036 0.000 1.285 312 A HN 0.097 nan 8.150 nan 0.000 0.427 313 D N -0.821 119.546 120.400 -0.055 0.000 2.392 313 D HA 0.356 4.999 4.640 0.005 0.000 0.206 313 D C -0.185 176.084 176.300 -0.052 0.000 1.046 313 D CA 0.536 54.506 54.000 -0.051 0.000 0.865 313 D CB 0.638 41.402 40.800 -0.059 0.000 0.969 313 D HN 0.273 nan 8.370 nan 0.000 0.509 314 L N 0.564 121.750 121.223 -0.061 0.000 2.455 314 L HA 0.475 4.818 4.340 0.005 0.000 0.264 314 L C -1.667 175.183 176.870 -0.033 0.000 0.968 314 L CA -0.950 53.861 54.840 -0.048 0.000 0.827 314 L CB 2.263 44.285 42.059 -0.062 0.000 1.317 314 L HN -0.297 nan 8.230 nan 0.000 0.407 315 V N 5.616 125.521 119.914 -0.016 0.000 2.384 315 V HA 0.501 4.624 4.120 0.005 0.000 0.287 315 V C -0.334 175.775 176.094 0.026 0.000 1.020 315 V CA -0.458 61.843 62.300 0.002 0.000 0.850 315 V CB 1.527 33.354 31.823 0.006 0.000 0.987 315 V HN 0.565 nan 8.190 nan 0.000 0.436 316 L N 6.231 127.475 121.223 0.035 0.000 2.309 316 L HA 0.617 4.960 4.340 0.005 0.000 0.282 316 L C -0.500 176.404 176.870 0.057 0.000 1.036 316 L CA -0.077 54.798 54.840 0.059 0.000 0.806 316 L CB 1.472 43.572 42.059 0.068 0.000 1.220 316 L HN 0.430 nan 8.230 nan 0.000 0.429 317 L N 2.044 123.305 121.223 0.064 0.000 2.356 317 L HA 0.652 4.995 4.340 0.005 0.000 0.277 317 L C 0.632 177.542 176.870 0.067 0.000 0.996 317 L CA -0.357 54.506 54.840 0.038 0.000 0.822 317 L CB 1.671 43.728 42.059 -0.003 0.000 1.256 317 L HN 0.744 nan 8.230 nan 0.000 0.413 318 G N 1.498 110.340 108.800 0.069 0.000 2.543 318 G HA2 0.092 4.055 3.960 0.005 0.000 0.221 318 G HA3 0.092 4.055 3.960 0.005 0.000 0.221 318 G C 1.160 176.110 174.900 0.083 0.000 1.902 318 G CA -0.172 44.990 45.100 0.102 0.000 0.838 318 G HN 0.561 nan 8.290 nan 0.000 0.650 319 R N -0.272 120.274 120.500 0.076 0.000 2.120 319 R HA -0.019 4.324 4.340 0.005 0.000 0.234 319 R C 2.432 178.749 176.300 0.029 0.000 1.123 319 R CA 0.961 57.101 56.100 0.068 0.000 0.975 319 R CB -0.516 29.825 30.300 0.068 0.000 0.866 319 R HN 0.229 nan 8.270 nan 0.000 0.446 320 V N 1.017 120.914 119.914 -0.030 0.000 2.594 320 V HA -0.140 3.983 4.120 0.005 0.000 0.253 320 V C 1.671 177.742 176.094 -0.037 0.000 1.069 320 V CA 1.532 63.776 62.300 -0.094 0.000 1.082 320 V CB -0.097 31.547 31.823 -0.299 0.000 0.680 320 V HN 0.313 nan 8.190 nan 0.000 0.469 321 L N -0.998 120.230 121.223 0.009 0.000 2.418 321 L HA 0.041 4.384 4.340 0.005 0.000 0.218 321 L C 2.164 179.081 176.870 0.079 0.000 1.125 321 L CA 0.600 55.479 54.840 0.066 0.000 0.835 321 L CB -0.190 41.916 42.059 0.078 0.000 0.953 321 L HN 0.325 nan 8.230 nan 0.000 0.454 322 L N 0.020 121.298 121.223 0.092 0.000 2.109 322 L HA -0.123 4.220 4.340 0.005 0.000 0.207 322 L C 2.647 179.566 176.870 0.081 0.000 1.086 322 L CA 1.164 56.075 54.840 0.118 0.000 0.760 322 L CB -0.393 41.748 42.059 0.136 0.000 0.910 322 L HN 0.385 nan 8.230 nan 0.000 0.437 323 R N -1.103 119.432 120.500 0.058 0.000 2.290 323 R HA 0.066 4.409 4.340 0.005 0.000 0.197 323 R C -0.089 176.235 176.300 0.039 0.000 0.913 323 R CA 0.427 56.551 56.100 0.041 0.000 1.040 323 R CB 0.111 30.430 30.300 0.032 0.000 0.992 323 R HN 0.037 nan 8.270 nan 0.000 0.500 324 D N 0.837 121.275 120.400 0.064 0.000 2.823 324 D HA 0.170 4.813 4.640 0.005 0.000 0.255 324 D C -1.993 174.410 176.300 0.172 0.000 1.257 324 D CA -2.119 51.943 54.000 0.104 0.000 0.803 324 D CB 1.419 42.308 40.800 0.148 0.000 1.384 324 D HN -0.113 nan 8.370 nan 0.000 0.541 325 P HA -0.136 nan 4.420 nan 0.000 0.221 325 P C 0.686 178.260 177.300 0.456 0.000 1.145 325 P CA 0.748 63.987 63.100 0.232 0.000 0.795 325 P CB 0.108 31.913 31.700 0.175 0.000 0.775 326 Y N -2.143 118.244 120.300 0.144 0.000 2.493 326 Y HA 0.186 4.739 4.550 0.005 0.000 0.275 326 Y C 1.929 177.959 175.900 0.217 0.000 1.183 326 Y CA -1.676 56.527 58.100 0.172 0.000 1.258 326 Y CB -1.481 37.072 38.460 0.155 0.000 1.108 326 Y HN -0.142 nan 8.280 nan 0.000 0.521 327 F N 2.418 122.514 119.950 0.243 0.000 2.111 327 F HA -0.217 4.313 4.527 0.005 0.000 0.300 327 F C -1.018 174.906 175.800 0.206 0.000 1.088 327 F CA 1.674 59.787 58.000 0.188 0.000 1.243 327 F CB -1.057 38.030 39.000 0.146 0.000 0.996 327 F HN 0.010 nan 8.300 nan 0.000 0.483 328 P HA -0.102 nan 4.420 nan 0.000 0.218 328 P C 2.019 179.363 177.300 0.073 0.000 1.152 328 P CA 1.487 64.681 63.100 0.156 0.000 0.826 328 P CB -0.114 31.758 31.700 0.286 0.000 0.790 329 L N -0.769 120.490 121.223 0.059 0.000 2.042 329 L HA -0.162 4.181 4.340 0.005 0.000 0.210 329 L C 2.432 179.326 176.870 0.039 0.000 1.076 329 L CA 1.636 56.467 54.840 -0.015 0.000 0.749 329 L CB -0.700 41.363 42.059 0.007 0.000 0.893 329 L HN -0.055 nan 8.230 nan 0.000 0.432 330 R N -0.331 120.223 120.500 0.089 0.000 2.275 330 R HA 0.064 4.407 4.340 0.005 0.000 0.199 330 R C 2.233 178.447 176.300 -0.142 0.000 0.989 330 R CA 0.748 56.876 56.100 0.047 0.000 1.016 330 R CB -0.096 30.227 30.300 0.039 0.000 0.918 330 R HN 0.313 nan 8.270 nan 0.000 0.473 331 A N 1.123 123.769 122.820 -0.291 0.000 1.975 331 A HA 0.082 4.405 4.320 0.005 0.000 0.215 331 A C 2.301 179.774 177.584 -0.184 0.000 1.170 331 A CA 1.089 52.941 52.037 -0.308 0.000 0.656 331 A CB -0.216 18.480 19.000 -0.507 0.000 0.821 331 A HN 0.298 nan 8.150 nan 0.000 0.449 332 A N 0.326 122.857 122.820 -0.482 0.000 1.908 332 A HA -0.195 4.128 4.320 0.005 0.000 0.218 332 A C 2.118 179.484 177.584 -0.363 0.000 1.181 332 A CA 2.070 53.578 52.037 -0.882 0.000 0.627 332 A CB -0.436 17.863 19.000 -1.168 0.000 0.818 332 A HN 0.534 nan 8.150 nan 0.000 0.445 333 K N -0.425 119.846 120.400 -0.215 0.000 2.057 333 K HA 0.008 4.331 4.320 0.005 0.000 0.206 333 K C 2.060 178.621 176.600 -0.065 0.000 1.050 333 K CA 1.092 57.320 56.287 -0.098 0.000 0.935 333 K CB -0.335 32.156 32.500 -0.016 0.000 0.715 333 K HN 0.336 nan 8.250 nan 0.000 0.439 334 A N 0.775 123.558 122.820 -0.062 0.000 2.076 334 A HA -0.085 4.238 4.320 0.005 0.000 0.220 334 A C 1.698 179.277 177.584 -0.008 0.000 1.160 334 A CA 1.103 53.124 52.037 -0.027 0.000 0.653 334 A CB -0.313 18.672 19.000 -0.024 0.000 0.801 334 A HN 0.360 nan 8.150 nan 0.000 0.455 335 L N -1.541 119.670 121.223 -0.019 0.000 2.700 335 L HA 0.273 4.616 4.340 0.005 0.000 0.234 335 L C 1.431 178.302 176.870 0.002 0.000 1.156 335 L CA 0.417 55.270 54.840 0.021 0.000 0.946 335 L CB 0.113 42.228 42.059 0.093 0.000 1.216 335 L HN 0.546 nan 8.230 nan 0.000 0.493 336 G N 0.418 109.202 108.800 -0.026 0.000 2.136 336 G HA2 -0.233 3.730 3.960 0.005 0.000 0.242 336 G HA3 -0.233 3.730 3.960 0.005 0.000 0.242 336 G C 0.005 174.877 174.900 -0.047 0.000 0.989 336 G CA 0.097 45.181 45.100 -0.025 0.000 0.682 336 G HN 0.132 nan 8.290 nan 0.000 0.522 337 V N 0.705 120.559 119.914 -0.100 0.000 2.459 337 V HA 0.776 4.899 4.120 0.005 0.000 0.295 337 V C 0.776 176.770 176.094 -0.167 0.000 1.029 337 V CA -0.432 61.785 62.300 -0.139 0.000 0.874 337 V CB 1.718 33.406 31.823 -0.226 0.000 0.985 337 V HN 1.126 nan 8.190 nan 0.000 0.438 338 A N 7.764 130.511 122.820 -0.121 0.000 2.438 338 A HA 0.554 4.877 4.320 0.005 0.000 0.280 338 A C -1.791 175.689 177.584 -0.173 0.000 1.160 338 A CA -0.949 51.020 52.037 -0.114 0.000 0.821 338 A CB -0.383 18.573 19.000 -0.073 0.000 1.101 338 A HN 0.661 nan 8.150 nan 0.000 0.515 339 P HA 0.199 nan 4.420 nan 0.000 0.271 339 P C -0.819 176.328 177.300 -0.255 0.000 1.218 339 P CA -0.157 62.767 63.100 -0.294 0.000 0.780 339 P CB 0.638 32.128 31.700 -0.350 0.000 0.901 340 E N 1.178 121.248 120.200 -0.217 0.000 2.129 340 E HA 0.347 4.700 4.350 0.005 0.000 0.283 340 E C 0.216 176.662 176.600 -0.257 0.000 1.080 340 E CA -0.787 55.501 56.400 -0.188 0.000 0.867 340 E CB 0.474 30.103 29.700 -0.118 0.000 1.056 340 E HN 0.310 nan 8.360 nan 0.000 0.404 341 V N 0.420 120.152 119.914 -0.303 0.000 2.914 341 V HA 0.624 4.747 4.120 0.005 0.000 0.314 341 V C -2.653 173.309 176.094 -0.220 0.000 1.084 341 V CA -3.150 58.934 62.300 -0.361 0.000 0.963 341 V CB 1.613 32.999 31.823 -0.729 0.000 1.025 341 V HN 0.386 nan 8.190 nan 0.000 0.432 342 P HA 0.185 nan 4.420 nan 0.000 0.264 342 P C -2.057 175.136 177.300 -0.179 0.000 1.183 342 P CA -0.747 62.211 63.100 -0.237 0.000 0.763 342 P CB 0.121 31.559 31.700 -0.436 0.000 0.807 343 P HA -0.233 nan 4.420 nan 0.000 0.217 343 P C 1.193 178.461 177.300 -0.054 0.000 1.151 343 P CA 1.610 64.663 63.100 -0.077 0.000 0.849 343 P CB 0.046 31.702 31.700 -0.074 0.000 0.787 344 Q N -1.663 118.055 119.800 -0.137 0.000 2.248 344 Q HA -0.169 4.174 4.340 0.005 0.000 0.208 344 Q C 1.322 177.408 176.000 0.143 0.000 0.984 344 Q CA 1.403 57.151 55.803 -0.092 0.000 0.875 344 Q CB -0.681 27.884 28.738 -0.288 0.000 0.910 344 Q HN 0.417 nan 8.270 nan 0.000 0.433 345 Y N -1.161 119.187 120.300 0.080 0.000 2.507 345 Y HA 0.190 4.743 4.550 0.005 0.000 0.254 345 Y C 1.704 177.745 175.900 0.236 0.000 1.171 345 Y CA -0.349 57.858 58.100 0.179 0.000 1.238 345 Y CB -0.061 38.558 38.460 0.265 0.000 1.148 345 Y HN 0.080 nan 8.280 nan 0.000 0.525 346 Q N 1.316 121.267 119.800 0.252 0.000 2.135 346 Q HA -0.139 4.204 4.340 0.005 0.000 0.204 346 Q C 1.867 178.002 176.000 0.224 0.000 0.981 346 Q CA 1.761 57.675 55.803 0.185 0.000 0.856 346 Q CB -0.029 28.754 28.738 0.076 0.000 0.902 346 Q HN 0.269 nan 8.270 nan 0.000 0.425 347 R N -1.002 119.605 120.500 0.179 0.000 2.280 347 R HA 0.030 4.373 4.340 0.005 0.000 0.207 347 R C 1.895 178.254 176.300 0.098 0.000 1.043 347 R CA 0.800 56.973 56.100 0.121 0.000 1.006 347 R CB -0.225 30.125 30.300 0.084 0.000 0.885 347 R HN 0.373 nan 8.270 nan 0.000 0.467 348 G N 0.065 108.949 108.800 0.139 0.000 2.744 348 G HA2 -0.065 3.898 3.960 0.005 0.000 0.211 348 G HA3 -0.065 3.898 3.960 0.005 0.000 0.211 348 G C 0.230 174.982 174.900 -0.247 0.000 1.143 348 G CA 0.279 45.344 45.100 -0.059 0.000 0.788 348 G HN 0.033 nan 8.290 nan 0.000 0.534 349 F N 0.000 119.959 119.950 0.015 0.000 2.286 349 F HA 0.000 4.530 4.527 0.005 0.000 0.279 349 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 349 F CB 0.000 39.001 39.000 0.001 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574