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 1n3r_1_O DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 S N 1.647 117.349 115.700 0.003 0.000 2.826 2 S HA 0.451 4.920 4.470 -0.000 0.000 0.193 2 S C 0.706 175.307 174.600 0.002 0.000 0.838 2 S CA 0.379 58.579 58.200 0.001 0.000 0.844 2 S CB 0.063 63.259 63.200 -0.007 0.000 0.816 2 S HN 0.435 nan 8.310 nan 0.000 0.626 3 L N -0.774 120.445 121.223 -0.007 0.000 3.119 3 L HA 0.573 4.912 4.340 -0.000 0.000 0.223 3 L C -0.650 176.214 176.870 -0.011 0.000 1.878 3 L CA -0.467 54.369 54.840 -0.006 0.000 2.294 3 L CB 0.976 43.017 42.059 -0.031 0.000 2.194 3 L HN 0.395 nan 8.230 nan 0.000 0.610 4 S N -1.362 114.317 115.700 -0.036 0.000 2.537 4 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 4 S C -0.094 174.457 174.600 -0.081 0.000 1.142 4 S CA -0.660 57.514 58.200 -0.044 0.000 0.870 4 S CB 2.040 65.223 63.200 -0.028 0.000 1.112 4 S HN 0.414 nan 8.310 nan 0.000 0.466 5 K N 1.816 122.178 120.400 -0.063 0.000 1.978 5 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 5 K C 1.459 177.993 176.600 -0.110 0.000 1.049 5 K CA 2.142 58.387 56.287 -0.070 0.000 0.939 5 K CB -0.333 32.142 32.500 -0.042 0.000 0.721 5 K HN 0.604 nan 8.250 nan 0.000 0.441 6 E N 0.754 120.884 120.200 -0.118 0.000 2.058 6 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 6 E C 1.920 178.291 176.600 -0.381 0.000 0.997 6 E CA 1.482 57.783 56.400 -0.166 0.000 0.801 6 E CB -0.388 29.266 29.700 -0.077 0.000 0.746 6 E HN 0.371 nan 8.360 nan 0.000 0.450 7 A N 1.290 123.764 122.820 -0.576 0.000 1.869 7 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 7 A C 2.448 179.790 177.584 -0.402 0.000 1.203 7 A CA 2.620 54.182 52.037 -0.792 0.000 0.638 7 A CB -1.288 17.446 19.000 -0.444 0.000 0.831 7 A HN 0.318 nan 8.150 nan 0.000 0.450 8 A N -0.657 122.010 122.820 -0.256 0.000 1.892 8 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 8 A C 2.239 179.749 177.584 -0.123 0.000 1.188 8 A CA 1.760 53.701 52.037 -0.160 0.000 0.631 8 A CB -0.730 18.206 19.000 -0.107 0.000 0.822 8 A HN 0.511 nan 8.150 nan 0.000 0.447 9 L N -0.764 120.382 121.223 -0.128 0.000 2.012 9 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 9 L C 2.607 179.435 176.870 -0.069 0.000 1.073 9 L CA 1.535 56.323 54.840 -0.087 0.000 0.748 9 L CB -0.498 41.516 42.059 -0.075 0.000 0.891 9 L HN 0.294 nan 8.230 nan 0.000 0.431 10 V N -0.945 118.919 119.914 -0.084 0.000 2.229 10 V HA -0.341 3.779 4.120 -0.000 0.000 0.243 10 V C 2.418 178.559 176.094 0.078 0.000 1.042 10 V CA 2.149 64.478 62.300 0.049 0.000 1.000 10 V CB -0.787 31.124 31.823 0.147 0.000 0.637 10 V HN 0.529 nan 8.190 nan 0.000 0.446 11 H N 0.777 119.764 119.070 -0.139 0.000 2.292 11 H HA -0.250 4.306 4.556 -0.000 0.000 0.292 11 H C 2.249 177.487 175.328 -0.149 0.000 1.100 11 H CA 2.633 58.491 56.048 -0.316 0.000 1.238 11 H CB -0.194 29.040 29.762 -0.880 0.000 1.355 11 H HN 0.544 nan 8.280 nan 0.000 0.484 12 E N -0.399 119.652 120.200 -0.249 0.000 2.077 12 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 12 E C 2.426 178.928 176.600 -0.163 0.000 0.989 12 E CA 0.789 57.044 56.400 -0.242 0.000 0.800 12 E CB -0.232 29.395 29.700 -0.121 0.000 0.746 12 E HN 0.642 nan 8.360 nan 0.000 0.452 13 A N 0.940 123.705 122.820 -0.092 0.000 1.978 13 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 13 A C 2.119 179.669 177.584 -0.055 0.000 1.170 13 A CA 1.085 53.090 52.037 -0.053 0.000 0.636 13 A CB -0.463 18.528 19.000 -0.016 0.000 0.810 13 A HN 0.133 nan 8.150 nan 0.000 0.448 14 L N -0.869 120.320 121.223 -0.058 0.000 2.068 14 L HA -0.082 4.257 4.340 -0.000 0.000 0.204 14 L C 2.453 179.270 176.870 -0.090 0.000 1.076 14 L CA 0.779 55.593 54.840 -0.042 0.000 0.753 14 L CB -0.623 41.464 42.059 0.047 0.000 0.910 14 L HN 0.214 nan 8.230 nan 0.000 0.439 15 V N 0.550 120.349 119.914 -0.191 0.000 2.392 15 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 15 V C 2.714 178.741 176.094 -0.113 0.000 1.059 15 V CA 1.767 63.955 62.300 -0.187 0.000 1.051 15 V CB -0.984 30.648 31.823 -0.319 0.000 0.658 15 V HN 0.473 nan 8.190 nan 0.000 0.455 16 A N -0.345 122.412 122.820 -0.105 0.000 2.121 16 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 16 A C 2.290 179.844 177.584 -0.050 0.000 1.154 16 A CA 1.483 53.478 52.037 -0.069 0.000 0.679 16 A CB -0.367 18.595 19.000 -0.063 0.000 0.795 16 A HN 0.447 nan 8.150 nan 0.000 0.458 17 R N -1.402 119.068 120.500 -0.050 0.000 2.334 17 R HA 0.257 4.597 4.340 -0.000 0.000 0.212 17 R C 1.019 177.299 176.300 -0.032 0.000 0.897 17 R CA 0.814 56.893 56.100 -0.036 0.000 1.056 17 R CB 0.016 30.294 30.300 -0.035 0.000 1.046 17 R HN 0.611 nan 8.270 nan 0.000 0.513 18 G N 0.929 109.707 108.800 -0.037 0.000 2.295 18 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 18 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 18 G C 0.237 175.126 174.900 -0.018 0.000 1.055 18 G CA 0.507 45.591 45.100 -0.027 0.000 0.922 18 G HN 0.362 nan 8.290 nan 0.000 0.503 19 L N -1.096 120.115 121.223 -0.019 0.000 2.766 19 L HA 0.271 4.611 4.340 -0.000 0.000 0.242 19 L C 0.961 177.838 176.870 0.012 0.000 1.136 19 L CA -0.389 54.442 54.840 -0.015 0.000 0.933 19 L CB 0.222 42.260 42.059 -0.036 0.000 1.241 19 L HN 0.106 nan 8.230 nan 0.000 0.522 20 E N 1.720 121.938 120.200 0.030 0.000 2.366 20 E HA 0.065 4.415 4.350 -0.000 0.000 0.266 20 E C -0.084 176.568 176.600 0.086 0.000 1.015 20 E CA 0.141 56.598 56.400 0.096 0.000 0.906 20 E CB 0.870 30.624 29.700 0.091 0.000 0.979 20 E HN 0.004 nan 8.360 nan 0.000 0.443 21 T N 6.218 120.838 114.554 0.110 0.000 2.891 21 T HA 0.003 4.353 4.350 -0.000 0.000 0.296 21 T C -2.191 172.542 174.700 0.056 0.000 1.025 21 T CA -0.604 61.537 62.100 0.068 0.000 1.149 21 T CB -0.069 68.835 68.868 0.061 0.000 1.007 21 T HN 0.179 nan 8.240 nan 0.000 0.528 22 P HA 0.149 nan 4.420 nan 0.000 0.253 22 P C -0.991 176.317 177.300 0.013 0.000 1.170 22 P CA 0.038 63.147 63.100 0.015 0.000 0.806 22 P CB 0.085 31.784 31.700 -0.002 0.000 0.775 23 L N 3.980 125.221 121.223 0.030 0.000 2.406 23 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 23 L C 0.550 177.431 176.870 0.019 0.000 0.980 23 L CA -0.434 54.423 54.840 0.028 0.000 0.831 23 L CB 1.696 43.794 42.059 0.065 0.000 1.253 23 L HN 0.178 nan 8.230 nan 0.000 0.406 24 R N 3.025 123.524 120.500 -0.001 0.000 2.539 24 R HA 0.365 4.705 4.340 -0.000 0.000 0.275 24 R C -2.065 174.228 176.300 -0.012 0.000 1.077 24 R CA -1.500 54.594 56.100 -0.011 0.000 1.097 24 R CB 0.628 30.914 30.300 -0.024 0.000 1.018 24 R HN 0.358 nan 8.270 nan 0.000 0.483 25 P HA -0.004 nan 4.420 nan 0.000 0.260 25 P C -2.090 175.179 177.300 -0.052 0.000 1.185 25 P CA -0.652 62.434 63.100 -0.022 0.000 0.763 25 P CB 0.366 32.052 31.700 -0.024 0.000 0.776 26 P HA -0.197 nan 4.420 nan 0.000 0.218 26 P C 0.729 177.932 177.300 -0.163 0.000 1.146 26 P CA 0.895 63.951 63.100 -0.073 0.000 0.813 26 P CB 0.019 31.701 31.700 -0.030 0.000 0.778 27 V N -3.042 116.794 119.914 -0.130 0.000 0.683 27 V HA -0.324 3.796 4.120 -0.000 0.000 0.092 27 V C 0.696 176.727 176.094 -0.106 0.000 0.907 27 V CA 2.147 64.353 62.300 -0.156 0.000 3.123 27 V CB -2.371 29.275 31.823 -0.295 0.000 0.264 27 V HN 0.442 nan 8.190 nan 0.000 0.215 28 H N 1.483 120.563 119.070 0.017 0.000 2.467 28 H HA 0.723 5.279 4.556 -0.000 0.000 0.331 28 H C -0.299 175.041 175.328 0.021 0.000 1.120 28 H CA -0.733 55.325 56.048 0.017 0.000 1.270 28 H CB 0.482 30.254 29.762 0.017 0.000 1.466 28 H HN 0.619 nan 8.280 nan 0.000 0.504 29 E N 3.333 123.645 120.200 0.187 0.000 1.814 29 E HA 0.024 4.373 4.350 -0.000 0.000 0.264 29 E C -0.099 176.598 176.600 0.162 0.000 1.179 29 E CA -0.284 56.199 56.400 0.137 0.000 0.972 29 E CB 0.318 30.066 29.700 0.081 0.000 1.077 29 E HN 0.571 nan 8.360 nan 0.000 0.417 30 M N 2.283 122.023 119.600 0.233 0.000 2.250 30 M HA -0.038 4.441 4.480 -0.000 0.000 0.325 30 M C 0.143 176.498 176.300 0.092 0.000 1.084 30 M CA 0.068 55.461 55.300 0.155 0.000 1.161 30 M CB 0.505 33.217 32.600 0.187 0.000 1.481 30 M HN 0.227 nan 8.290 nan 0.000 0.449 31 D N 2.932 123.368 120.400 0.059 0.000 2.434 31 D HA -0.034 4.605 4.640 -0.000 0.000 0.252 31 D C 0.770 177.106 176.300 0.060 0.000 1.185 31 D CA 0.386 54.416 54.000 0.050 0.000 0.886 31 D CB 0.536 41.356 40.800 0.033 0.000 1.148 31 D HN 0.691 nan 8.370 nan 0.000 0.483 32 N N 3.079 121.815 118.700 0.061 0.000 2.091 32 N HA -0.241 4.499 4.740 -0.000 0.000 0.193 32 N C 1.043 176.595 175.510 0.070 0.000 1.021 32 N CA 1.699 54.790 53.050 0.068 0.000 0.862 32 N CB 0.101 38.625 38.487 0.061 0.000 1.018 32 N HN 0.585 nan 8.380 nan 0.000 0.429 33 E N -1.497 118.738 120.200 0.059 0.000 2.204 33 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 33 E C 1.548 178.183 176.600 0.057 0.000 0.989 33 E CA 1.350 57.785 56.400 0.059 0.000 0.824 33 E CB -0.068 29.658 29.700 0.044 0.000 0.756 33 E HN 0.388 nan 8.360 nan 0.000 0.477 34 T N 0.683 115.268 114.554 0.053 0.000 2.951 34 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 34 T C 1.661 176.403 174.700 0.069 0.000 1.073 34 T CA 0.703 62.833 62.100 0.049 0.000 1.134 34 T CB -0.006 68.886 68.868 0.040 0.000 0.884 34 T HN 0.136 nan 8.240 nan 0.000 0.479 35 R N 1.217 121.769 120.500 0.086 0.000 2.055 35 R HA 0.084 4.423 4.340 -0.000 0.000 0.226 35 R C 2.528 178.902 176.300 0.124 0.000 1.135 35 R CA 0.913 57.079 56.100 0.110 0.000 0.959 35 R CB -0.157 30.212 30.300 0.114 0.000 0.854 35 R HN 0.329 nan 8.270 nan 0.000 0.431 36 K N 0.898 121.370 120.400 0.120 0.000 2.113 36 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 36 K C 2.299 178.975 176.600 0.127 0.000 1.047 36 K CA 1.956 58.325 56.287 0.136 0.000 0.928 36 K CB -0.173 32.409 32.500 0.136 0.000 0.716 36 K HN 0.223 nan 8.250 nan 0.000 0.446 37 S N 1.268 117.021 115.700 0.088 0.000 2.387 37 S HA -0.064 4.406 4.470 -0.000 0.000 0.226 37 S C 2.039 176.667 174.600 0.047 0.000 1.026 37 S CA 0.718 58.947 58.200 0.049 0.000 0.972 37 S CB -0.442 62.768 63.200 0.018 0.000 0.814 37 S HN 0.180 nan 8.310 nan 0.000 0.477 38 L N 0.419 121.683 121.223 0.069 0.000 2.240 38 L HA 0.158 4.498 4.340 -0.000 0.000 0.211 38 L C 2.411 179.374 176.870 0.155 0.000 1.106 38 L CA 0.784 55.665 54.840 0.069 0.000 0.793 38 L CB -0.406 41.715 42.059 0.103 0.000 0.927 38 L HN 0.311 nan 8.230 nan 0.000 0.446 39 I N -0.322 120.366 120.570 0.197 0.000 2.277 39 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 39 I C 2.782 179.026 176.117 0.212 0.000 1.094 39 I CA 0.920 62.377 61.300 0.262 0.000 1.393 39 I CB -0.401 37.754 38.000 0.258 0.000 1.078 39 I HN 0.134 nan 8.210 nan 0.000 0.417 40 A N 1.065 123.976 122.820 0.153 0.000 1.948 40 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 40 A C 2.370 180.003 177.584 0.082 0.000 1.177 40 A CA 2.124 54.233 52.037 0.120 0.000 0.636 40 A CB -1.395 17.679 19.000 0.122 0.000 0.815 40 A HN 0.490 nan 8.150 nan 0.000 0.449 41 G N -1.858 106.967 108.800 0.042 0.000 2.394 41 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 41 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 41 G C 1.488 176.376 174.900 -0.020 0.000 1.176 41 G CA 0.880 45.964 45.100 -0.027 0.000 0.786 41 G HN 0.642 nan 8.290 nan 0.000 0.533 42 H N -0.085 119.019 119.070 0.058 0.000 2.422 42 H HA -0.025 4.531 4.556 -0.000 0.000 0.298 42 H C 2.671 178.036 175.328 0.062 0.000 1.098 42 H CA 1.258 57.340 56.048 0.056 0.000 1.315 42 H CB 0.022 29.823 29.762 0.065 0.000 1.382 42 H HN 0.200 nan 8.280 nan 0.000 0.523 43 M N -0.234 119.478 119.600 0.186 0.000 2.099 43 M HA -0.099 4.380 4.480 -0.000 0.000 0.262 43 M C 2.336 178.689 176.300 0.087 0.000 1.067 43 M CA 1.081 56.462 55.300 0.135 0.000 1.124 43 M CB -1.217 31.452 32.600 0.115 0.000 1.353 43 M HN 0.087 nan 8.290 nan 0.000 0.410 44 T N 0.657 115.249 114.554 0.064 0.000 2.759 44 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 44 T C 1.778 176.499 174.700 0.035 0.000 1.042 44 T CA 1.185 63.308 62.100 0.038 0.000 1.140 44 T CB -0.061 68.817 68.868 0.018 0.000 0.864 44 T HN 0.297 nan 8.240 nan 0.000 0.455 45 E N 0.783 121.009 120.200 0.043 0.000 2.047 45 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 45 E C 2.322 178.953 176.600 0.052 0.000 0.987 45 E CA 0.714 57.140 56.400 0.043 0.000 0.799 45 E CB -0.393 29.341 29.700 0.057 0.000 0.752 45 E HN 0.501 nan 8.360 nan 0.000 0.449 46 I N 0.816 121.428 120.570 0.070 0.000 2.163 46 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 46 I C 2.613 178.759 176.117 0.048 0.000 1.085 46 I CA 1.219 62.557 61.300 0.062 0.000 1.347 46 I CB -0.306 37.740 38.000 0.077 0.000 1.044 46 I HN 0.109 nan 8.210 nan 0.000 0.408 47 M N -0.338 119.290 119.600 0.047 0.000 2.117 47 M HA -0.249 4.231 4.480 -0.000 0.000 0.262 47 M C 2.322 178.639 176.300 0.028 0.000 1.065 47 M CA 1.811 57.133 55.300 0.036 0.000 1.114 47 M CB -0.454 32.166 32.600 0.033 0.000 1.361 47 M HN 0.255 nan 8.290 nan 0.000 0.408 48 Q N 0.263 120.079 119.800 0.027 0.000 2.119 48 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 48 Q C 1.927 177.940 176.000 0.021 0.000 0.972 48 Q CA 1.026 56.842 55.803 0.021 0.000 0.847 48 Q CB -0.156 28.593 28.738 0.017 0.000 0.903 48 Q HN 0.549 nan 8.270 nan 0.000 0.433 49 L N 0.440 121.678 121.223 0.025 0.000 2.622 49 L HA -0.077 4.263 4.340 -0.000 0.000 0.233 49 L C 1.452 178.336 176.870 0.022 0.000 1.156 49 L CA 0.452 55.306 54.840 0.024 0.000 0.866 49 L CB 0.031 42.107 42.059 0.028 0.000 0.980 49 L HN 0.235 nan 8.230 nan 0.000 0.448 50 L N -0.619 120.618 121.223 0.023 0.000 2.728 50 L HA 0.184 4.524 4.340 -0.000 0.000 0.238 50 L C 0.055 176.936 176.870 0.018 0.000 1.143 50 L CA -0.227 54.626 54.840 0.022 0.000 0.937 50 L CB 0.036 42.111 42.059 0.026 0.000 1.225 50 L HN 0.302 nan 8.230 nan 0.000 0.507 51 N N 1.133 119.843 118.700 0.016 0.000 2.727 51 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 51 N C -0.671 174.847 175.510 0.013 0.000 1.040 51 N CA 0.776 53.834 53.050 0.013 0.000 0.712 51 N CB -1.605 36.889 38.487 0.012 0.000 0.912 51 N HN 0.320 nan 8.380 nan 0.000 0.545 52 L N 0.531 121.763 121.223 0.014 0.000 2.298 52 L HA 0.228 4.568 4.340 -0.000 0.000 0.284 52 L C 0.656 177.532 176.870 0.011 0.000 1.013 52 L CA -0.768 54.080 54.840 0.013 0.000 0.824 52 L CB 1.339 43.407 42.059 0.016 0.000 1.221 52 L HN -0.030 nan 8.230 nan 0.000 0.418 53 D N 3.547 123.952 120.400 0.009 0.000 2.479 53 D HA -0.011 4.629 4.640 -0.000 0.000 0.253 53 D C 1.199 177.503 176.300 0.007 0.000 1.278 53 D CA 0.312 54.316 54.000 0.007 0.000 1.145 53 D CB 0.368 41.172 40.800 0.005 0.000 1.118 53 D HN 0.429 nan 8.370 nan 0.000 0.513 54 L N 2.202 123.429 121.223 0.008 0.000 2.353 54 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 54 L C 2.435 179.308 176.870 0.005 0.000 1.133 54 L CA 0.814 55.659 54.840 0.008 0.000 0.798 54 L CB -0.353 41.712 42.059 0.009 0.000 0.922 54 L HN 0.431 nan 8.230 nan 0.000 0.445 55 A N -0.132 122.690 122.820 0.004 0.000 1.948 55 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 55 A C 1.087 178.672 177.584 0.002 0.000 1.177 55 A CA 1.233 53.272 52.037 0.002 0.000 0.636 55 A CB -0.647 18.354 19.000 0.002 0.000 0.815 55 A HN 0.461 nan 8.150 nan 0.000 0.449 56 D N 0.124 120.526 120.400 0.003 0.000 2.478 56 D HA -0.010 4.630 4.640 -0.000 0.000 0.234 56 D C 1.046 177.347 176.300 0.003 0.000 1.154 56 D CA 0.597 54.598 54.000 0.003 0.000 0.874 56 D CB 0.484 41.286 40.800 0.003 0.000 1.198 56 D HN 0.451 nan 8.370 nan 0.000 0.455 57 D N 1.490 121.892 120.400 0.002 0.000 2.219 57 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 57 D C 1.384 177.686 176.300 0.003 0.000 0.970 57 D CA 0.600 54.602 54.000 0.003 0.000 0.851 57 D CB -0.072 40.729 40.800 0.001 0.000 0.943 57 D HN 0.271 nan 8.370 nan 0.000 0.488 58 S N 0.445 116.146 115.700 0.002 0.000 2.315 58 S HA 0.020 4.490 4.470 -0.000 0.000 0.211 58 S C 2.221 176.822 174.600 0.002 0.000 1.029 58 S CA 0.015 58.216 58.200 0.000 0.000 0.956 58 S CB -0.463 62.736 63.200 -0.003 0.000 0.918 58 S HN 0.203 nan 8.310 nan 0.000 0.470 59 L N 1.681 122.905 121.223 0.003 0.000 2.351 59 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 59 L C 2.595 179.472 176.870 0.011 0.000 1.127 59 L CA 1.159 56.002 54.840 0.005 0.000 0.786 59 L CB -0.550 41.513 42.059 0.006 0.000 0.914 59 L HN 0.512 nan 8.230 nan 0.000 0.443 60 M N -0.259 119.348 119.600 0.011 0.000 2.073 60 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 60 M C 1.590 177.906 176.300 0.027 0.000 1.070 60 M CA 1.819 57.128 55.300 0.015 0.000 1.103 60 M CB -0.003 32.604 32.600 0.011 0.000 1.321 60 M HN 0.096 nan 8.290 nan 0.000 0.405 61 E N -0.175 120.045 120.200 0.033 0.000 2.403 61 E HA 0.035 4.385 4.350 -0.000 0.000 0.187 61 E C 1.427 178.059 176.600 0.054 0.000 1.073 61 E CA 0.331 56.769 56.400 0.063 0.000 0.888 61 E CB -0.068 29.669 29.700 0.062 0.000 1.035 61 E HN 0.531 nan 8.360 nan 0.000 0.471 62 T N 0.418 114.988 114.554 0.028 0.000 2.852 62 T HA -0.018 4.332 4.350 -0.000 0.000 0.256 62 T C -0.936 173.769 174.700 0.008 0.000 1.038 62 T CA 0.523 62.623 62.100 -0.000 0.000 1.141 62 T CB -0.721 68.142 68.868 -0.009 0.000 0.869 62 T HN 0.129 nan 8.240 nan 0.000 0.439 63 P HA -0.161 nan 4.420 nan 0.000 0.217 63 P C 1.153 178.506 177.300 0.088 0.000 1.148 63 P CA 1.197 64.329 63.100 0.053 0.000 0.828 63 P CB -0.027 31.708 31.700 0.059 0.000 0.783 64 H N -0.095 118.965 119.070 -0.017 0.000 2.326 64 H HA 0.011 4.566 4.556 -0.000 0.000 0.301 64 H C 2.009 177.314 175.328 -0.037 0.000 1.081 64 H CA 1.675 57.713 56.048 -0.017 0.000 1.334 64 H CB -0.415 29.339 29.762 -0.014 0.000 1.385 64 H HN -0.088 nan 8.280 nan 0.000 0.504 65 R N -0.185 120.216 120.500 -0.165 0.000 2.073 65 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 65 R C 2.633 178.798 176.300 -0.226 0.000 1.134 65 R CA 1.682 57.630 56.100 -0.254 0.000 0.952 65 R CB -0.281 29.914 30.300 -0.175 0.000 0.850 65 R HN 0.363 nan 8.270 nan 0.000 0.433 66 I N 0.635 121.083 120.570 -0.202 0.000 2.335 66 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 66 I C 2.538 178.428 176.117 -0.379 0.000 1.129 66 I CA 1.219 62.310 61.300 -0.348 0.000 1.402 66 I CB -0.494 37.340 38.000 -0.276 0.000 1.069 66 I HN 0.246 nan 8.210 nan 0.000 0.424 67 A N 0.884 123.623 122.820 -0.136 0.000 1.855 67 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 67 A C 2.423 180.000 177.584 -0.011 0.000 1.191 67 A CA 1.510 53.552 52.037 0.009 0.000 0.613 67 A CB -0.508 18.559 19.000 0.111 0.000 0.829 67 A HN 0.244 nan 8.150 nan 0.000 0.442 68 K N -0.576 119.767 120.400 -0.095 0.000 2.209 68 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 68 K C 1.913 178.452 176.600 -0.102 0.000 1.048 68 K CA 1.614 57.839 56.287 -0.104 0.000 0.940 68 K CB -0.265 32.103 32.500 -0.219 0.000 0.729 68 K HN 0.595 nan 8.250 nan 0.000 0.451 69 M N -0.488 119.009 119.600 -0.171 0.000 2.134 69 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 69 M C 1.654 177.881 176.300 -0.122 0.000 1.076 69 M CA 1.251 56.429 55.300 -0.202 0.000 1.143 69 M CB -0.141 32.270 32.600 -0.315 0.000 1.346 69 M HN -0.013 nan 8.290 nan 0.000 0.421 70 Y N 0.207 120.474 120.300 -0.056 0.000 2.097 70 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 70 Y C 2.416 178.411 175.900 0.157 0.000 1.152 70 Y CA 1.405 59.546 58.100 0.068 0.000 1.136 70 Y CB -1.634 37.031 38.460 0.342 0.000 0.975 70 Y HN 0.038 nan 8.280 nan 0.000 0.498 71 V N 0.447 120.534 119.914 0.289 0.000 2.245 71 V HA -0.267 3.853 4.120 -0.000 0.000 0.233 71 V C 2.141 178.298 176.094 0.105 0.000 1.028 71 V CA 2.125 64.539 62.300 0.191 0.000 0.991 71 V CB -0.790 31.121 31.823 0.147 0.000 0.640 71 V HN 0.264 nan 8.190 nan 0.000 0.461 72 D N -0.437 119.994 120.400 0.052 0.000 2.190 72 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 72 D C 1.928 178.219 176.300 -0.015 0.000 0.992 72 D CA 1.839 55.849 54.000 0.016 0.000 0.854 72 D CB 0.096 40.894 40.800 -0.004 0.000 0.936 72 D HN 0.827 nan 8.370 nan 0.000 0.462 73 E N 0.223 120.394 120.200 -0.048 0.000 2.625 73 E HA 0.027 4.377 4.350 -0.000 0.000 0.185 73 E C 2.580 179.100 176.600 -0.134 0.000 1.085 73 E CA -0.158 56.190 56.400 -0.087 0.000 1.137 73 E CB -0.730 28.906 29.700 -0.107 0.000 1.687 73 E HN 0.227 nan 8.360 nan 0.000 0.512 74 I N -0.540 119.888 120.570 -0.236 0.000 2.194 74 I HA -0.174 3.996 4.170 -0.000 0.000 0.246 74 I C 1.418 177.338 176.117 -0.329 0.000 1.093 74 I CA 1.559 62.641 61.300 -0.363 0.000 1.355 74 I CB -0.410 37.238 38.000 -0.586 0.000 1.046 74 I HN -0.064 nan 8.210 nan 0.000 0.413 75 F N 2.190 122.102 119.950 -0.063 0.000 2.645 75 F HA 0.217 4.744 4.527 -0.000 0.000 0.300 75 F C 2.464 178.199 175.800 -0.108 0.000 1.115 75 F CA -0.077 57.861 58.000 -0.104 0.000 1.355 75 F CB -0.868 38.080 39.000 -0.086 0.000 1.026 75 F HN 0.187 nan 8.300 nan 0.000 0.536 76 S N -0.746 114.970 115.700 0.027 0.000 2.465 76 S HA -0.136 4.334 4.470 -0.000 0.000 0.241 76 S C 2.275 176.818 174.600 -0.095 0.000 1.000 76 S CA 1.085 59.279 58.200 -0.009 0.000 0.964 76 S CB -0.900 62.288 63.200 -0.021 0.000 0.763 76 S HN 0.394 nan 8.310 nan 0.000 0.512 77 G N 0.960 109.618 108.800 -0.237 0.000 2.744 77 G HA2 0.173 4.133 3.960 -0.000 0.000 0.211 77 G HA3 0.173 4.133 3.960 -0.000 0.000 0.211 77 G C 1.193 175.685 174.900 -0.680 0.000 1.143 77 G CA 0.121 44.808 45.100 -0.689 0.000 0.788 77 G HN 0.518 nan 8.290 nan 0.000 0.534 78 L N -0.066 121.003 121.223 -0.257 0.000 2.156 78 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 78 L C 0.809 177.660 176.870 -0.032 0.000 1.095 78 L CA 0.456 55.219 54.840 -0.129 0.000 0.770 78 L CB 0.005 42.043 42.059 -0.035 0.000 0.914 78 L HN 0.146 nan 8.230 nan 0.000 0.439 79 D N -1.362 119.039 120.400 0.002 0.000 2.359 79 D HA 0.024 4.663 4.640 -0.000 0.000 0.230 79 D C 0.448 176.873 176.300 0.208 0.000 1.118 79 D CA -0.343 53.727 54.000 0.116 0.000 0.844 79 D CB 0.737 41.595 40.800 0.096 0.000 1.059 79 D HN -0.008 nan 8.370 nan 0.000 0.493 80 Y N 2.554 122.979 120.300 0.209 0.000 2.680 80 Y HA 0.036 4.585 4.550 -0.000 0.000 0.303 80 Y C 2.154 178.135 175.900 0.135 0.000 1.166 80 Y CA 0.717 58.973 58.100 0.259 0.000 1.344 80 Y CB -0.150 38.355 38.460 0.075 0.000 1.002 80 Y HN 0.614 nan 8.280 nan 0.000 0.537 81 A N -0.392 122.558 122.820 0.217 0.000 2.167 81 A HA -0.076 4.243 4.320 -0.000 0.000 0.214 81 A C 1.736 179.391 177.584 0.119 0.000 1.151 81 A CA 0.962 53.078 52.037 0.132 0.000 0.735 81 A CB -0.183 18.874 19.000 0.094 0.000 0.802 81 A HN 0.319 nan 8.150 nan 0.000 0.467 82 N N -1.151 117.645 118.700 0.160 0.000 2.236 82 N HA 0.124 4.864 4.740 -0.000 0.000 0.196 82 N C -0.280 175.256 175.510 0.043 0.000 1.114 82 N CA -0.233 52.892 53.050 0.125 0.000 0.859 82 N CB -0.097 38.477 38.487 0.145 0.000 0.982 82 N HN 0.460 nan 8.380 nan 0.000 0.493 83 F N 4.287 124.074 119.950 -0.272 0.000 2.607 83 F HA 0.064 4.591 4.527 -0.000 0.000 0.374 83 F C -1.482 174.076 175.800 -0.404 0.000 1.104 83 F CA -1.384 56.146 58.000 -0.784 0.000 1.296 83 F CB 0.425 39.045 39.000 -0.633 0.000 1.085 83 F HN 0.031 nan 8.300 nan 0.000 0.584 84 P HA 0.023 nan 4.420 nan 0.000 0.271 84 P C -1.507 175.717 177.300 -0.126 0.000 1.218 84 P CA -0.333 62.543 63.100 -0.374 0.000 0.780 84 P CB 0.514 31.941 31.700 -0.455 0.000 0.901 85 K N 3.102 123.475 120.400 -0.045 0.000 2.237 85 K HA 0.192 4.512 4.320 -0.000 0.000 0.283 85 K C 0.432 177.040 176.600 0.013 0.000 1.080 85 K CA -0.399 55.898 56.287 0.017 0.000 0.965 85 K CB -0.215 32.288 32.500 0.004 0.000 1.098 85 K HN 0.345 nan 8.250 nan 0.000 0.434 86 I N 2.953 123.560 120.570 0.062 0.000 2.692 86 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 86 I C 1.036 177.171 176.117 0.030 0.000 1.159 86 I CA 0.329 61.658 61.300 0.048 0.000 1.423 86 I CB 0.400 38.463 38.000 0.105 0.000 1.380 86 I HN 0.612 nan 8.210 nan 0.000 0.580 87 T N 5.529 120.093 114.554 0.017 0.000 2.971 87 T HA 0.769 5.119 4.350 -0.000 0.000 0.304 87 T C -0.768 173.942 174.700 0.017 0.000 1.038 87 T CA -0.820 61.290 62.100 0.016 0.000 1.007 87 T CB 1.374 70.249 68.868 0.012 0.000 1.055 87 T HN 0.348 nan 8.240 nan 0.000 0.451 88 L N 3.320 124.555 121.223 0.019 0.000 2.279 88 L HA 0.824 5.163 4.340 -0.000 0.000 0.262 88 L C -0.324 176.563 176.870 0.028 0.000 1.019 88 L CA -1.693 53.161 54.840 0.024 0.000 0.823 88 L CB 2.011 44.083 42.059 0.021 0.000 1.358 88 L HN 0.808 nan 8.230 nan 0.000 0.432 89 I N -2.574 118.018 120.570 0.037 0.000 2.828 89 I HA 0.519 4.688 4.170 -0.000 0.000 0.302 89 I C -0.499 175.642 176.117 0.040 0.000 1.101 89 I CA -0.793 60.529 61.300 0.035 0.000 1.031 89 I CB 2.226 40.248 38.000 0.037 0.000 1.231 89 I HN 0.615 nan 8.210 nan 0.000 0.427 90 E N 2.684 122.903 120.200 0.033 0.000 2.413 90 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 90 E C -0.156 176.468 176.600 0.039 0.000 1.015 90 E CA -0.020 56.400 56.400 0.033 0.000 0.916 90 E CB 0.583 30.298 29.700 0.025 0.000 0.947 90 E HN 0.631 nan 8.360 nan 0.000 0.440 91 N N 3.462 122.188 118.700 0.044 0.000 3.303 91 N HA 0.007 4.747 4.740 -0.000 0.000 0.304 91 N C 0.118 175.648 175.510 0.033 0.000 1.302 91 N CA 0.208 53.286 53.050 0.047 0.000 1.213 91 N CB 0.186 38.708 38.487 0.058 0.000 1.481 91 N HN 0.370 nan 8.380 nan 0.000 0.546 92 K N 0.459 120.876 120.400 0.028 0.000 2.097 92 K HA -0.078 4.241 4.320 -0.000 0.000 0.205 92 K C 1.327 177.938 176.600 0.019 0.000 1.050 92 K CA 1.365 57.664 56.287 0.021 0.000 0.938 92 K CB 0.013 32.525 32.500 0.019 0.000 0.718 92 K HN 0.374 nan 8.250 nan 0.000 0.442 93 M N 0.946 120.558 119.600 0.020 0.000 2.346 93 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 93 M C 0.058 176.366 176.300 0.013 0.000 1.064 93 M CA 1.170 56.479 55.300 0.016 0.000 1.083 93 M CB -0.461 32.149 32.600 0.017 0.000 1.399 93 M HN -0.053 nan 8.290 nan 0.000 0.435 94 K N 0.017 120.426 120.400 0.016 0.000 3.239 94 K HA -0.106 4.214 4.320 -0.000 0.000 0.270 94 K C -1.196 175.408 176.600 0.006 0.000 1.049 94 K CA -0.103 56.192 56.287 0.013 0.000 0.769 94 K CB -1.939 30.566 32.500 0.009 0.000 1.305 94 K HN 0.167 nan 8.250 nan 0.000 0.469 95 V N 2.263 122.181 119.914 0.006 0.000 2.415 95 V HA 0.006 4.126 4.120 -0.000 0.000 0.267 95 V C 1.230 177.314 176.094 -0.017 0.000 1.042 95 V CA 0.677 62.971 62.300 -0.010 0.000 1.000 95 V CB 0.722 32.533 31.823 -0.021 0.000 1.015 95 V HN 0.479 nan 8.190 nan 0.000 0.478 96 D N 2.654 123.042 120.400 -0.020 0.000 2.501 96 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 96 D C 0.150 176.427 176.300 -0.038 0.000 1.198 96 D CA -0.276 53.710 54.000 -0.024 0.000 0.830 96 D CB 0.811 41.601 40.800 -0.016 0.000 1.014 96 D HN 0.427 nan 8.370 nan 0.000 0.496 97 E N 0.998 121.172 120.200 -0.044 0.000 2.312 97 E HA 0.286 4.636 4.350 -0.000 0.000 0.267 97 E C 0.597 177.161 176.600 -0.060 0.000 0.894 97 E CA -0.800 55.574 56.400 -0.044 0.000 0.773 97 E CB 2.434 32.120 29.700 -0.025 0.000 1.241 97 E HN 0.266 nan 8.360 nan 0.000 0.432 98 M N -0.385 119.196 119.600 -0.031 0.000 2.245 98 M HA 0.258 4.737 4.480 -0.000 0.000 0.312 98 M C -0.386 175.874 176.300 -0.067 0.000 1.070 98 M CA -0.054 55.239 55.300 -0.012 0.000 1.162 98 M CB 0.100 32.821 32.600 0.202 0.000 1.448 98 M HN 0.001 nan 8.290 nan 0.000 0.446 99 V N 1.383 121.191 119.914 -0.177 0.000 2.540 99 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 99 V C -0.301 175.791 176.094 -0.004 0.000 1.035 99 V CA -0.503 61.710 62.300 -0.145 0.000 0.873 99 V CB 1.927 33.556 31.823 -0.323 0.000 0.992 99 V HN 1.029 nan 8.190 nan 0.000 0.428 100 T N 3.852 118.447 114.554 0.070 0.000 2.848 100 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 100 T C -0.662 174.106 174.700 0.114 0.000 0.995 100 T CA -0.425 61.753 62.100 0.129 0.000 0.970 100 T CB 1.784 70.748 68.868 0.160 0.000 0.976 100 T HN 0.344 nan 8.240 nan 0.000 0.441 101 V N 5.027 125.018 119.914 0.128 0.000 2.378 101 V HA 0.564 4.683 4.120 -0.000 0.000 0.288 101 V C 0.275 176.428 176.094 0.098 0.000 1.016 101 V CA -0.954 61.407 62.300 0.102 0.000 0.840 101 V CB 1.085 32.969 31.823 0.102 0.000 0.994 101 V HN 0.835 nan 8.190 nan 0.000 0.431 102 R N 2.170 122.721 120.500 0.084 0.000 2.856 102 R HA 0.594 4.934 4.340 -0.000 0.000 0.258 102 R C -0.821 175.514 176.300 0.058 0.000 1.066 102 R CA -0.710 55.439 56.100 0.082 0.000 1.045 102 R CB 1.016 31.385 30.300 0.115 0.000 1.178 102 R HN 0.517 nan 8.270 nan 0.000 0.499 103 D N 0.702 121.131 120.400 0.049 0.000 2.697 103 D HA -0.157 4.483 4.640 -0.000 0.000 0.235 103 D C -0.398 175.910 176.300 0.014 0.000 1.167 103 D CA 1.022 55.036 54.000 0.023 0.000 0.656 103 D CB -0.998 39.814 40.800 0.020 0.000 1.025 103 D HN 0.465 nan 8.370 nan 0.000 0.419 104 I N 0.499 121.081 120.570 0.020 0.000 2.441 104 I HA 0.014 4.184 4.170 -0.000 0.000 0.287 104 I C 1.217 177.335 176.117 0.002 0.000 1.049 104 I CA -0.145 61.164 61.300 0.015 0.000 1.381 104 I CB 0.911 38.928 38.000 0.028 0.000 1.409 104 I HN -0.191 nan 8.210 nan 0.000 0.523 105 T N 7.739 122.290 114.554 -0.006 0.000 2.829 105 T HA 0.179 4.529 4.350 -0.000 0.000 0.293 105 T C -0.165 174.528 174.700 -0.013 0.000 0.970 105 T CA 0.114 62.205 62.100 -0.015 0.000 1.168 105 T CB 0.084 68.940 68.868 -0.020 0.000 0.911 105 T HN 0.329 nan 8.240 nan 0.000 0.535 106 L N 5.399 126.613 121.223 -0.016 0.000 2.366 106 L HA 0.387 4.727 4.340 -0.000 0.000 0.266 106 L C 0.349 177.204 176.870 -0.026 0.000 1.010 106 L CA -0.596 54.235 54.840 -0.015 0.000 0.879 106 L CB 0.809 42.864 42.059 -0.007 0.000 1.228 106 L HN 0.686 nan 8.230 nan 0.000 0.439 107 T N 0.431 114.965 114.554 -0.034 0.000 2.743 107 T HA 0.587 4.937 4.350 -0.000 0.000 0.293 107 T C -0.038 174.631 174.700 -0.051 0.000 0.945 107 T CA -0.405 61.668 62.100 -0.046 0.000 1.030 107 T CB 1.532 70.365 68.868 -0.059 0.000 0.912 107 T HN 0.496 nan 8.240 nan 0.000 0.483 108 S N 1.949 117.619 115.700 -0.049 0.000 2.840 108 S HA 0.812 5.282 4.470 -0.000 0.000 0.307 108 S C -1.144 173.435 174.600 -0.035 0.000 1.180 108 S CA -0.694 57.481 58.200 -0.041 0.000 0.846 108 S CB 1.758 64.942 63.200 -0.026 0.000 1.233 108 S HN 0.876 nan 8.310 nan 0.000 0.548 109 T N 1.053 115.609 114.554 0.002 0.000 2.916 109 T HA 0.360 4.709 4.350 -0.000 0.000 0.298 109 T C -0.679 174.077 174.700 0.094 0.000 1.031 109 T CA -0.397 61.723 62.100 0.033 0.000 0.993 109 T CB 0.962 69.836 68.868 0.009 0.000 1.045 109 T HN 0.819 nan 8.240 nan 0.000 0.454 110 C N 4.221 123.614 119.300 0.156 0.000 2.651 110 C HA 0.176 4.636 4.460 -0.000 0.000 0.410 110 C C 1.897 177.031 174.990 0.240 0.000 1.372 110 C CA -0.066 59.092 59.018 0.233 0.000 1.707 110 C CB -1.163 26.762 27.740 0.309 0.000 2.501 110 C HN 1.087 nan 8.230 nan 0.000 0.598 111 E N 3.004 123.321 120.200 0.195 0.000 2.482 111 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 111 E C 1.403 178.144 176.600 0.236 0.000 1.047 111 E CA 1.092 57.620 56.400 0.213 0.000 0.869 111 E CB 0.031 29.793 29.700 0.104 0.000 0.836 111 E HN 0.783 nan 8.360 nan 0.000 0.520 112 S N -0.779 115.031 115.700 0.185 0.000 2.556 112 S HA 0.086 4.556 4.470 -0.000 0.000 0.216 112 S C 1.040 175.554 174.600 -0.144 0.000 0.970 112 S CA -0.303 57.916 58.200 0.033 0.000 0.912 112 S CB -0.063 63.163 63.200 0.043 0.000 0.790 112 S HN 0.365 nan 8.310 nan 0.000 0.504 113 H N -1.374 117.824 119.070 0.213 0.000 3.935 113 H HA 0.224 4.779 4.556 -0.000 0.000 0.264 113 H C -0.576 174.960 175.328 0.347 0.000 1.148 113 H CA -0.039 56.128 56.048 0.198 0.000 1.177 113 H CB 0.438 30.296 29.762 0.160 0.000 1.511 113 H HN 0.294 nan 8.280 nan 0.000 0.745 114 F N 0.935 121.001 119.950 0.194 0.000 3.074 114 F HA -0.212 4.315 4.527 -0.000 0.000 0.289 114 F C -0.009 175.921 175.800 0.216 0.000 0.863 114 F CA 0.159 58.288 58.000 0.215 0.000 1.121 114 F CB -1.938 37.171 39.000 0.182 0.000 1.169 114 F HN -0.152 nan 8.300 nan 0.000 0.570 115 V N -0.160 119.949 119.914 0.324 0.000 2.713 115 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 115 V C 0.933 177.119 176.094 0.153 0.000 1.052 115 V CA -0.686 61.746 62.300 0.221 0.000 0.967 115 V CB 1.978 33.936 31.823 0.225 0.000 1.019 115 V HN 0.179 nan 8.190 nan 0.000 0.459 116 T N 5.005 119.616 114.554 0.094 0.000 2.933 116 T HA 0.229 4.579 4.350 -0.000 0.000 0.306 116 T C -0.165 174.635 174.700 0.168 0.000 1.045 116 T CA 0.691 62.825 62.100 0.057 0.000 1.143 116 T CB -0.116 68.696 68.868 -0.093 0.000 1.003 116 T HN 0.360 nan 8.240 nan 0.000 0.540 117 I N 2.833 123.444 120.570 0.068 0.000 2.418 117 I HA 0.270 4.439 4.170 -0.000 0.000 0.287 117 I C -0.567 175.543 176.117 -0.010 0.000 1.008 117 I CA -0.720 60.562 61.300 -0.031 0.000 1.104 117 I CB 1.809 39.717 38.000 -0.154 0.000 1.264 117 I HN 0.540 nan 8.210 nan 0.000 0.438 118 D N 5.203 125.613 120.400 0.016 0.000 2.408 118 D HA 0.681 5.321 4.640 -0.000 0.000 0.243 118 D C -0.308 175.970 176.300 -0.037 0.000 1.075 118 D CA -0.038 53.977 54.000 0.025 0.000 0.832 118 D CB 1.838 42.719 40.800 0.136 0.000 1.162 118 D HN 0.673 nan 8.370 nan 0.000 0.515 119 G N 1.881 110.657 108.800 -0.040 0.000 2.921 119 G HA2 0.650 4.610 3.960 -0.000 0.000 0.291 119 G HA3 0.650 4.610 3.960 -0.000 0.000 0.291 119 G C -1.307 173.575 174.900 -0.029 0.000 1.370 119 G CA -0.709 44.366 45.100 -0.042 0.000 0.847 119 G HN 0.295 nan 8.290 nan 0.000 0.532 120 K N -0.757 119.629 120.400 -0.023 0.000 2.513 120 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 120 K C -0.569 176.031 176.600 0.000 0.000 0.939 120 K CA -0.212 56.066 56.287 -0.016 0.000 0.793 120 K CB 2.104 34.588 32.500 -0.027 0.000 1.241 120 K HN 0.845 nan 8.250 nan 0.000 0.431 121 A N 1.632 124.460 122.820 0.014 0.000 2.325 121 A HA 0.772 5.092 4.320 -0.000 0.000 0.333 121 A C -0.849 176.764 177.584 0.048 0.000 1.155 121 A CA -0.494 51.563 52.037 0.033 0.000 0.814 121 A CB 1.204 20.229 19.000 0.041 0.000 1.206 121 A HN 0.534 nan 8.150 nan 0.000 0.482 122 T N 1.673 116.271 114.554 0.073 0.000 2.930 122 T HA 0.494 4.844 4.350 -0.000 0.000 0.313 122 T C -0.847 173.962 174.700 0.181 0.000 1.019 122 T CA -0.182 61.982 62.100 0.106 0.000 1.004 122 T CB 0.783 69.683 68.868 0.053 0.000 0.987 122 T HN 0.460 nan 8.240 nan 0.000 0.456 123 V N 2.649 122.654 119.914 0.151 0.000 2.581 123 V HA 0.963 5.082 4.120 -0.000 0.000 0.303 123 V C -0.062 176.123 176.094 0.151 0.000 1.041 123 V CA -0.670 61.701 62.300 0.119 0.000 0.907 123 V CB 1.637 33.512 31.823 0.086 0.000 0.994 123 V HN 1.033 nan 8.190 nan 0.000 0.442 124 A N 4.189 127.033 122.820 0.039 0.000 2.549 124 A HA 0.970 5.290 4.320 -0.000 0.000 0.297 124 A C -1.546 176.050 177.584 0.020 0.000 1.061 124 A CA -0.562 51.511 52.037 0.060 0.000 0.690 124 A CB 1.939 21.004 19.000 0.108 0.000 1.287 124 A HN 1.468 nan 8.150 nan 0.000 0.402 125 Y N -1.010 119.338 120.300 0.080 0.000 2.624 125 Y HA 0.761 5.311 4.550 -0.000 0.000 0.334 125 Y C -1.543 174.507 175.900 0.250 0.000 1.155 125 Y CA -1.585 56.626 58.100 0.185 0.000 1.046 125 Y CB 0.857 39.364 38.460 0.079 0.000 1.316 125 Y HN 0.524 nan 8.280 nan 0.000 0.457 126 I N 3.194 123.905 120.570 0.235 0.000 2.330 126 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 126 I C -2.555 173.630 176.117 0.113 0.000 1.025 126 I CA -2.109 59.206 61.300 0.025 0.000 1.197 126 I CB 1.162 39.167 38.000 0.008 0.000 1.358 126 I HN 0.342 nan 8.210 nan 0.000 0.467 127 P HA -0.003 nan 4.420 nan 0.000 0.262 127 P C 0.059 177.437 177.300 0.131 0.000 1.182 127 P CA 0.214 63.431 63.100 0.195 0.000 0.761 127 P CB 1.111 32.865 31.700 0.090 0.000 0.795 128 K N 2.497 122.985 120.400 0.147 0.000 2.312 128 K HA 0.060 4.379 4.320 -0.000 0.000 0.230 128 K C 0.591 177.233 176.600 0.070 0.000 1.048 128 K CA 0.333 56.672 56.287 0.087 0.000 0.938 128 K CB 0.149 32.697 32.500 0.080 0.000 1.139 128 K HN 0.249 nan 8.250 nan 0.000 0.461 129 D N 0.163 120.604 120.400 0.068 0.000 2.417 129 D HA 0.082 4.722 4.640 -0.000 0.000 0.207 129 D C -0.319 176.017 176.300 0.059 0.000 1.075 129 D CA 0.246 54.277 54.000 0.052 0.000 0.851 129 D CB 1.118 41.941 40.800 0.038 0.000 0.976 129 D HN 0.204 nan 8.370 nan 0.000 0.505 130 S N -0.337 115.411 115.700 0.079 0.000 2.569 130 S HA 0.602 5.072 4.470 -0.000 0.000 0.280 130 S C -0.611 174.068 174.600 0.131 0.000 1.111 130 S CA -0.826 57.421 58.200 0.079 0.000 0.887 130 S CB 2.745 65.974 63.200 0.049 0.000 1.095 130 S HN -0.182 nan 8.310 nan 0.000 0.476 131 V N 2.798 122.786 119.914 0.124 0.000 2.357 131 V HA 0.430 4.550 4.120 -0.000 0.000 0.284 131 V C 0.027 176.196 176.094 0.124 0.000 1.018 131 V CA -0.697 61.713 62.300 0.184 0.000 0.841 131 V CB 1.131 33.038 31.823 0.140 0.000 0.991 131 V HN 0.946 nan 8.190 nan 0.000 0.437 132 I N 3.652 124.290 120.570 0.112 0.000 2.638 132 I HA 0.517 4.687 4.170 -0.000 0.000 0.286 132 I C 1.143 177.299 176.117 0.065 0.000 1.088 132 I CA 0.077 61.395 61.300 0.030 0.000 1.397 132 I CB 1.032 38.979 38.000 -0.087 0.000 1.414 132 I HN 0.728 nan 8.210 nan 0.000 0.566 133 G N 6.907 115.730 108.800 0.038 0.000 2.334 133 G HA2 0.154 4.114 3.960 -0.000 0.000 0.261 133 G HA3 0.154 4.114 3.960 -0.000 0.000 0.261 133 G C 0.852 175.776 174.900 0.040 0.000 1.257 133 G CA -0.390 44.733 45.100 0.039 0.000 0.935 133 G HN 0.832 nan 8.290 nan 0.000 0.480 134 L N 2.593 123.851 121.223 0.058 0.000 2.011 134 L HA -0.329 4.011 4.340 -0.000 0.000 0.225 134 L C 3.287 180.178 176.870 0.036 0.000 1.084 134 L CA 2.324 57.202 54.840 0.062 0.000 0.791 134 L CB -0.684 41.410 42.059 0.059 0.000 0.898 134 L HN 0.730 nan 8.230 nan 0.000 0.440 135 S N -0.837 114.874 115.700 0.019 0.000 2.402 135 S HA -0.200 4.269 4.470 -0.000 0.000 0.233 135 S C 1.900 176.491 174.600 -0.015 0.000 1.030 135 S CA 1.011 59.213 58.200 0.002 0.000 1.003 135 S CB -0.342 62.855 63.200 -0.005 0.000 0.813 135 S HN 0.303 nan 8.310 nan 0.000 0.477 136 K N 1.642 122.031 120.400 -0.018 0.000 2.074 136 K HA 0.035 4.354 4.320 -0.000 0.000 0.209 136 K C 2.049 178.620 176.600 -0.048 0.000 1.048 136 K CA 1.401 57.660 56.287 -0.046 0.000 0.926 136 K CB -0.910 31.569 32.500 -0.035 0.000 0.713 136 K HN 0.525 nan 8.250 nan 0.000 0.444 137 I N 1.579 122.140 120.570 -0.014 0.000 2.208 137 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 137 I C 2.151 178.272 176.117 0.007 0.000 1.097 137 I CA 1.077 62.380 61.300 0.004 0.000 1.363 137 I CB -0.365 37.659 38.000 0.040 0.000 1.051 137 I HN 0.243 nan 8.210 nan 0.000 0.413 138 N N 1.007 119.710 118.700 0.004 0.000 2.043 138 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 138 N C 1.955 177.453 175.510 -0.021 0.000 1.037 138 N CA 1.433 54.484 53.050 0.001 0.000 0.851 138 N CB -0.234 38.252 38.487 -0.002 0.000 1.027 138 N HN 0.405 nan 8.380 nan 0.000 0.422 139 R N 0.794 121.263 120.500 -0.053 0.000 2.083 139 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 139 R C 2.385 178.608 176.300 -0.129 0.000 1.137 139 R CA 0.924 56.966 56.100 -0.097 0.000 0.951 139 R CB -0.573 29.645 30.300 -0.136 0.000 0.851 139 R HN 0.257 nan 8.270 nan 0.000 0.434 140 I N 0.644 121.131 120.570 -0.138 0.000 2.127 140 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 140 I C 2.403 178.566 176.117 0.076 0.000 1.075 140 I CA 1.353 62.580 61.300 -0.122 0.000 1.334 140 I CB -0.304 37.683 38.000 -0.021 0.000 1.040 140 I HN -0.043 nan 8.210 nan 0.000 0.405 141 V N 0.083 120.052 119.914 0.091 0.000 2.324 141 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 141 V C 2.336 178.486 176.094 0.093 0.000 1.060 141 V CA 1.696 64.074 62.300 0.130 0.000 1.042 141 V CB -0.668 31.200 31.823 0.075 0.000 0.650 141 V HN 0.477 nan 8.190 nan 0.000 0.450 142 Q N -1.427 118.387 119.800 0.024 0.000 2.435 142 Q HA -0.057 4.282 4.340 -0.000 0.000 0.207 142 Q C 1.913 177.882 176.000 -0.052 0.000 0.956 142 Q CA 0.940 56.734 55.803 -0.014 0.000 0.917 142 Q CB -0.278 28.441 28.738 -0.032 0.000 0.997 142 Q HN 0.718 nan 8.270 nan 0.000 0.497 143 F N 0.185 119.974 119.950 -0.268 0.000 2.084 143 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 143 F C 1.479 177.016 175.800 -0.438 0.000 1.111 143 F CA 1.213 58.929 58.000 -0.474 0.000 1.224 143 F CB -0.322 38.168 39.000 -0.850 0.000 0.991 143 F HN -0.071 nan 8.300 nan 0.000 0.471 144 F N 0.489 120.312 119.950 -0.212 0.000 2.367 144 F HA 0.156 4.683 4.527 -0.000 0.000 0.298 144 F C 2.514 178.216 175.800 -0.163 0.000 1.094 144 F CA 0.797 58.645 58.000 -0.255 0.000 1.409 144 F CB -1.429 37.548 39.000 -0.039 0.000 1.064 144 F HN 0.074 nan 8.300 nan 0.000 0.528 145 A N -0.817 122.032 122.820 0.049 0.000 2.070 145 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 145 A C 1.459 179.023 177.584 -0.034 0.000 1.159 145 A CA 0.907 52.954 52.037 0.017 0.000 0.656 145 A CB -0.452 18.552 19.000 0.008 0.000 0.800 145 A HN 0.170 nan 8.150 nan 0.000 0.453 146 Q N 0.806 120.546 119.800 -0.100 0.000 3.170 146 Q HA 0.322 4.662 4.340 -0.000 0.000 0.346 146 Q C -0.549 175.430 176.000 -0.035 0.000 1.333 146 Q CA 0.390 56.133 55.803 -0.101 0.000 0.958 146 Q CB -0.283 28.365 28.738 -0.149 0.000 1.600 146 Q HN 0.598 nan 8.270 nan 0.000 0.482 147 R N -0.032 120.506 120.500 0.062 0.000 2.710 147 R HA 0.434 4.774 4.340 -0.000 0.000 0.270 147 R C -2.858 173.512 176.300 0.118 0.000 1.021 147 R CA -2.131 54.035 56.100 0.110 0.000 0.889 147 R CB 1.454 31.741 30.300 -0.023 0.000 1.243 147 R HN -0.034 nan 8.270 nan 0.000 0.464 148 P HA 0.035 nan 4.420 nan 0.000 0.270 148 P C -0.889 176.403 177.300 -0.013 0.000 1.242 148 P CA 0.171 63.182 63.100 -0.147 0.000 0.768 148 P CB 0.715 32.197 31.700 -0.364 0.000 0.820 149 Q N 1.620 121.451 119.800 0.051 0.000 2.445 149 Q HA 0.614 4.954 4.340 -0.000 0.000 0.281 149 Q C -0.997 175.061 176.000 0.096 0.000 1.101 149 Q CA -0.929 54.913 55.803 0.065 0.000 0.833 149 Q CB 2.583 31.360 28.738 0.065 0.000 1.416 149 Q HN 0.076 nan 8.270 nan 0.000 0.451 150 V N 1.969 121.935 119.914 0.086 0.000 2.447 150 V HA 0.115 4.235 4.120 -0.000 0.000 0.292 150 V C 1.122 177.275 176.094 0.099 0.000 1.021 150 V CA -0.287 62.072 62.300 0.097 0.000 0.850 150 V CB 1.566 33.424 31.823 0.059 0.000 1.005 150 V HN 0.773 nan 8.190 nan 0.000 0.426 151 Q N 2.274 122.169 119.800 0.159 0.000 2.118 151 Q HA -0.294 4.046 4.340 -0.000 0.000 0.211 151 Q C 1.614 177.660 176.000 0.077 0.000 0.998 151 Q CA 2.658 58.544 55.803 0.139 0.000 0.872 151 Q CB 0.302 29.184 28.738 0.240 0.000 0.925 151 Q HN 0.879 nan 8.270 nan 0.000 0.414 152 E N -0.244 119.992 120.200 0.060 0.000 2.058 152 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 152 E C 1.886 178.496 176.600 0.017 0.000 0.997 152 E CA 1.339 57.758 56.400 0.033 0.000 0.801 152 E CB -0.214 29.500 29.700 0.023 0.000 0.746 152 E HN 0.245 nan 8.360 nan 0.000 0.450 153 R N 0.470 120.980 120.500 0.017 0.000 2.075 153 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 153 R C 2.227 178.515 176.300 -0.020 0.000 1.126 153 R CA 0.961 57.060 56.100 -0.002 0.000 0.963 153 R CB -0.343 29.962 30.300 0.007 0.000 0.858 153 R HN 0.224 nan 8.270 nan 0.000 0.435 154 L N 1.350 122.575 121.223 0.004 0.000 2.012 154 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 154 L C 1.931 178.782 176.870 -0.031 0.000 1.073 154 L CA 2.242 57.080 54.840 -0.002 0.000 0.748 154 L CB -1.036 41.047 42.059 0.039 0.000 0.891 154 L HN 0.173 nan 8.230 nan 0.000 0.431 155 T N -0.451 114.098 114.554 -0.008 0.000 2.759 155 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 155 T C 1.827 176.499 174.700 -0.048 0.000 1.042 155 T CA 1.564 63.657 62.100 -0.011 0.000 1.140 155 T CB -0.179 68.696 68.868 0.011 0.000 0.864 155 T HN 0.454 nan 8.240 nan 0.000 0.455 156 Q N 0.933 120.698 119.800 -0.059 0.000 2.079 156 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 156 Q C 2.508 178.423 176.000 -0.141 0.000 0.974 156 Q CA 1.188 56.944 55.803 -0.077 0.000 0.840 156 Q CB -0.296 28.407 28.738 -0.057 0.000 0.898 156 Q HN 0.678 nan 8.270 nan 0.000 0.430 157 Q N 0.108 119.774 119.800 -0.224 0.000 2.084 157 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 157 Q C 2.166 177.852 176.000 -0.523 0.000 0.978 157 Q CA 0.918 56.446 55.803 -0.459 0.000 0.844 157 Q CB -0.069 28.243 28.738 -0.709 0.000 0.898 157 Q HN 0.339 nan 8.270 nan 0.000 0.426 158 I N 0.578 120.955 120.570 -0.321 0.000 2.179 158 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 158 I C 2.360 178.442 176.117 -0.058 0.000 1.088 158 I CA 0.901 62.143 61.300 -0.097 0.000 1.357 158 I CB -0.977 37.029 38.000 0.010 0.000 1.051 158 I HN 0.259 nan 8.210 nan 0.000 0.409 159 L N 1.524 122.699 121.223 -0.081 0.000 1.943 159 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 159 L C 2.508 179.350 176.870 -0.047 0.000 1.074 159 L CA 1.967 56.768 54.840 -0.066 0.000 0.759 159 L CB -0.775 41.241 42.059 -0.071 0.000 0.888 159 L HN 0.028 nan 8.230 nan 0.000 0.433 160 I N 0.378 120.913 120.570 -0.058 0.000 2.113 160 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 160 I C 2.756 178.879 176.117 0.011 0.000 1.064 160 I CA 1.837 63.118 61.300 -0.031 0.000 1.320 160 I CB -2.284 35.689 38.000 -0.046 0.000 1.028 160 I HN 0.440 nan 8.210 nan 0.000 0.406 161 A N 1.177 124.016 122.820 0.032 0.000 1.873 161 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 161 A C 2.458 180.122 177.584 0.133 0.000 1.193 161 A CA 1.787 53.930 52.037 0.177 0.000 0.629 161 A CB -1.042 18.190 19.000 0.387 0.000 0.826 161 A HN 0.452 nan 8.150 nan 0.000 0.447 162 L N -0.702 120.565 121.223 0.074 0.000 2.083 162 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 162 L C 2.900 179.754 176.870 -0.026 0.000 1.083 162 L CA 1.458 56.302 54.840 0.006 0.000 0.752 162 L CB -0.611 41.428 42.059 -0.033 0.000 0.899 162 L HN 0.532 nan 8.230 nan 0.000 0.433 163 Q N -0.812 118.984 119.800 -0.007 0.000 2.170 163 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 163 Q C 2.109 178.112 176.000 0.005 0.000 0.976 163 Q CA 1.867 57.670 55.803 -0.001 0.000 0.858 163 Q CB -0.304 28.437 28.738 0.005 0.000 0.907 163 Q HN 0.514 nan 8.270 nan 0.000 0.433 164 T N 1.785 116.349 114.554 0.017 0.000 2.698 164 T HA -0.053 4.296 4.350 -0.000 0.000 0.260 164 T C 1.997 176.706 174.700 0.016 0.000 1.044 164 T CA 0.799 62.911 62.100 0.020 0.000 1.149 164 T CB -0.288 68.600 68.868 0.034 0.000 0.864 164 T HN 0.144 nan 8.240 nan 0.000 0.419 165 L N 0.471 121.712 121.223 0.030 0.000 2.079 165 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 165 L C 2.337 179.195 176.870 -0.019 0.000 1.081 165 L CA 1.154 56.007 54.840 0.021 0.000 0.752 165 L CB -0.590 41.501 42.059 0.053 0.000 0.896 165 L HN 0.227 nan 8.230 nan 0.000 0.433 166 L N -0.567 120.621 121.223 -0.057 0.000 2.492 166 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 166 L C 1.450 178.312 176.870 -0.014 0.000 1.132 166 L CA 0.513 55.302 54.840 -0.086 0.000 0.850 166 L CB -0.384 41.545 42.059 -0.216 0.000 0.966 166 L HN 0.458 nan 8.230 nan 0.000 0.454 167 G N 0.739 109.538 108.800 -0.001 0.000 2.221 167 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 167 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 167 G C 0.100 175.018 174.900 0.031 0.000 1.041 167 G CA 0.514 45.623 45.100 0.015 0.000 0.807 167 G HN 0.319 nan 8.290 nan 0.000 0.502 168 T N -0.789 113.789 114.554 0.039 0.000 2.916 168 T HA 0.457 4.807 4.350 -0.000 0.000 0.305 168 T C 0.702 175.441 174.700 0.065 0.000 1.119 168 T CA -0.671 61.467 62.100 0.064 0.000 1.008 168 T CB 1.523 70.460 68.868 0.114 0.000 1.129 168 T HN 0.005 nan 8.240 nan 0.000 0.480 169 N N 1.360 120.099 118.700 0.065 0.000 2.446 169 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 169 N C 0.082 175.661 175.510 0.115 0.000 1.054 169 N CA 0.301 53.389 53.050 0.064 0.000 0.905 169 N CB 0.104 38.618 38.487 0.045 0.000 0.973 169 N HN 0.447 nan 8.380 nan 0.000 0.448 170 N N 1.598 120.394 118.700 0.160 0.000 2.892 170 N HA 0.057 4.797 4.740 -0.000 0.000 0.300 170 N C -0.686 175.090 175.510 0.444 0.000 1.211 170 N CA 0.266 53.496 53.050 0.301 0.000 1.158 170 N CB 0.372 38.968 38.487 0.180 0.000 1.455 170 N HN -0.079 nan 8.380 nan 0.000 0.524 171 V N -0.097 119.953 119.914 0.227 0.000 2.789 171 V HA 0.816 4.935 4.120 -0.000 0.000 0.311 171 V C -0.324 175.498 176.094 -0.454 0.000 1.073 171 V CA -1.135 61.132 62.300 -0.055 0.000 0.921 171 V CB 2.036 33.843 31.823 -0.028 0.000 1.009 171 V HN 0.398 nan 8.190 nan 0.000 0.426 172 A N 3.233 125.513 122.820 -0.900 0.000 2.422 172 A HA 0.945 5.265 4.320 -0.000 0.000 0.302 172 A C -1.339 175.863 177.584 -0.636 0.000 1.041 172 A CA -0.577 50.788 52.037 -1.120 0.000 0.708 172 A CB 2.025 19.512 19.000 -2.521 0.000 1.257 172 A HN 0.710 nan 8.150 nan 0.000 0.414 173 V N 0.821 120.545 119.914 -0.315 0.000 2.823 173 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 173 V C -0.105 176.056 176.094 0.112 0.000 1.072 173 V CA -0.387 61.885 62.300 -0.046 0.000 0.937 173 V CB 2.202 34.001 31.823 -0.041 0.000 1.013 173 V HN 1.078 nan 8.190 nan 0.000 0.430 174 S N 3.962 119.765 115.700 0.171 0.000 2.572 174 S HA 0.777 5.247 4.470 -0.000 0.000 0.274 174 S C -1.450 173.196 174.600 0.076 0.000 1.150 174 S CA -0.433 57.855 58.200 0.146 0.000 0.944 174 S CB 1.034 64.337 63.200 0.172 0.000 1.071 174 S HN 0.537 nan 8.310 nan 0.000 0.479 175 I N 2.971 123.572 120.570 0.051 0.000 2.608 175 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 175 I C -1.118 175.011 176.117 0.020 0.000 1.049 175 I CA -0.675 60.644 61.300 0.032 0.000 1.063 175 I CB 2.300 40.319 38.000 0.033 0.000 1.248 175 I HN 0.614 nan 8.210 nan 0.000 0.424 176 D N 4.690 125.092 120.400 0.004 0.000 2.505 176 D HA 0.715 5.355 4.640 -0.000 0.000 0.250 176 D C -1.073 175.219 176.300 -0.014 0.000 1.164 176 D CA -0.072 53.926 54.000 -0.003 0.000 0.870 176 D CB 1.402 42.191 40.800 -0.019 0.000 1.160 176 D HN 0.695 nan 8.370 nan 0.000 0.549 177 A N 2.470 125.284 122.820 -0.010 0.000 2.515 177 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 177 A C -1.344 176.210 177.584 -0.049 0.000 1.094 177 A CA -0.685 51.316 52.037 -0.061 0.000 0.718 177 A CB 1.839 20.750 19.000 -0.148 0.000 1.307 177 A HN 0.369 nan 8.150 nan 0.000 0.408 178 V N 2.805 122.655 119.914 -0.107 0.000 2.370 178 V HA 0.305 4.425 4.120 -0.000 0.000 0.283 178 V C -0.495 175.484 176.094 -0.191 0.000 1.023 178 V CA -0.442 61.778 62.300 -0.134 0.000 0.857 178 V CB 1.020 32.704 31.823 -0.232 0.000 0.985 178 V HN 0.842 nan 8.190 nan 0.000 0.443 179 H N 5.374 124.365 119.070 -0.131 0.000 2.652 179 H HA 0.175 4.731 4.556 -0.000 0.000 0.298 179 H C -0.133 175.124 175.328 -0.119 0.000 1.076 179 H CA -0.043 55.971 56.048 -0.056 0.000 1.360 179 H CB 1.051 30.801 29.762 -0.020 0.000 1.421 179 H HN 0.658 nan 8.280 nan 0.000 0.464 180 Y N 1.147 121.489 120.300 0.071 0.000 2.632 180 Y HA -0.149 4.400 4.550 -0.000 0.000 0.301 180 Y C 2.451 178.364 175.900 0.021 0.000 1.172 180 Y CA 0.404 58.527 58.100 0.037 0.000 1.328 180 Y CB -0.049 38.422 38.460 0.019 0.000 1.016 180 Y HN 0.667 nan 8.280 nan 0.000 0.529 181 C N -3.735 115.638 119.300 0.122 0.000 2.594 181 C HA 0.165 4.624 4.460 -0.000 0.000 0.265 181 C C 1.828 176.762 174.990 -0.095 0.000 1.351 181 C CA 0.019 59.011 59.018 -0.043 0.000 1.744 181 C CB -1.160 26.540 27.740 -0.067 0.000 1.890 181 C HN 0.231 nan 8.230 nan 0.000 0.551 182 V N 0.427 120.323 119.914 -0.030 0.000 3.212 182 V HA 0.082 4.202 4.120 -0.000 0.000 0.244 182 V C 2.649 178.711 176.094 -0.053 0.000 1.151 182 V CA 1.317 63.586 62.300 -0.052 0.000 1.119 182 V CB -0.483 31.312 31.823 -0.047 0.000 0.838 182 V HN 0.518 nan 8.190 nan 0.000 0.470 183 K N 1.002 121.359 120.400 -0.073 0.000 2.121 183 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 183 K C 2.006 178.608 176.600 0.004 0.000 1.041 183 K CA 1.128 57.359 56.287 -0.092 0.000 0.969 183 K CB -0.073 32.254 32.500 -0.288 0.000 0.799 183 K HN 0.349 nan 8.250 nan 0.000 0.456 184 A N 1.690 124.570 122.820 0.100 0.000 2.208 184 A HA -0.001 4.319 4.320 -0.000 0.000 0.209 184 A C 0.744 178.371 177.584 0.072 0.000 1.161 184 A CA 0.252 52.381 52.037 0.153 0.000 0.782 184 A CB -0.082 19.084 19.000 0.277 0.000 0.816 184 A HN 0.358 nan 8.150 nan 0.000 0.477 185 R N -3.033 117.482 120.500 0.026 0.000 2.728 185 R HA 0.474 4.814 4.340 -0.000 0.000 0.274 185 R C 0.350 176.630 176.300 -0.034 0.000 1.032 185 R CA 0.476 56.576 56.100 -0.000 0.000 0.866 185 R CB -0.353 29.949 30.300 0.003 0.000 1.263 185 R HN 1.354 nan 8.270 nan 0.000 0.475 186 G N 1.766 110.554 108.800 -0.021 0.000 2.588 186 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.273 186 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.273 186 G C 0.681 175.573 174.900 -0.014 0.000 1.211 186 G CA 0.417 45.503 45.100 -0.022 0.000 0.958 186 G HN 0.806 nan 8.290 nan 0.000 0.543 187 I N 2.632 123.190 120.570 -0.020 0.000 2.614 187 I HA 0.169 4.339 4.170 -0.000 0.000 0.258 187 I C 1.499 177.607 176.117 -0.014 0.000 1.189 187 I CA 1.545 62.836 61.300 -0.015 0.000 1.462 187 I CB -0.618 37.370 38.000 -0.020 0.000 1.092 187 I HN 0.556 nan 8.210 nan 0.000 0.442 188 R N 1.757 122.246 120.500 -0.018 0.000 3.079 188 R HA -0.206 4.133 4.340 -0.000 0.000 0.254 188 R C -0.462 175.827 176.300 -0.017 0.000 0.900 188 R CA 0.728 56.821 56.100 -0.012 0.000 0.641 188 R CB -2.060 28.240 30.300 0.001 0.000 1.307 188 R HN 0.427 nan 8.270 nan 0.000 0.477 189 D N 0.231 120.613 120.400 -0.030 0.000 2.428 189 D HA 0.316 4.956 4.640 -0.000 0.000 0.221 189 D C 0.959 177.232 176.300 -0.046 0.000 1.123 189 D CA 0.305 54.285 54.000 -0.032 0.000 0.869 189 D CB 1.088 41.867 40.800 -0.034 0.000 1.032 189 D HN 0.397 nan 8.370 nan 0.000 0.506 190 A N 2.818 125.618 122.820 -0.034 0.000 2.168 190 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 190 A C 1.776 179.334 177.584 -0.044 0.000 1.152 190 A CA 1.708 53.723 52.037 -0.038 0.000 0.716 190 A CB -0.152 18.840 19.000 -0.013 0.000 0.794 190 A HN 0.612 nan 8.150 nan 0.000 0.465 191 T N -2.973 111.559 114.554 -0.037 0.000 2.999 191 T HA 0.145 4.495 4.350 -0.000 0.000 0.247 191 T C 1.178 175.858 174.700 -0.033 0.000 1.012 191 T CA 0.598 62.680 62.100 -0.030 0.000 1.048 191 T CB -0.824 68.034 68.868 -0.017 0.000 1.020 191 T HN 0.565 nan 8.240 nan 0.000 0.478 192 S N 1.627 117.306 115.700 -0.035 0.000 2.566 192 S HA 0.592 5.062 4.470 -0.000 0.000 0.280 192 S C -0.016 174.567 174.600 -0.028 0.000 1.343 192 S CA -0.358 57.825 58.200 -0.029 0.000 1.036 192 S CB 0.488 63.671 63.200 -0.029 0.000 0.866 192 S HN 1.085 nan 8.310 nan 0.000 0.526 193 A N 1.779 124.593 122.820 -0.010 0.000 2.572 193 A HA 0.714 5.034 4.320 -0.000 0.000 0.295 193 A C -0.364 177.237 177.584 0.028 0.000 1.072 193 A CA -0.953 51.088 52.037 0.007 0.000 0.691 193 A CB 1.456 20.452 19.000 -0.006 0.000 1.291 193 A HN 0.888 nan 8.150 nan 0.000 0.404 194 T N 1.694 116.292 114.554 0.073 0.000 2.797 194 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 194 T C -0.371 174.367 174.700 0.063 0.000 0.991 194 T CA -0.323 61.821 62.100 0.074 0.000 0.979 194 T CB 1.382 70.325 68.868 0.125 0.000 0.943 194 T HN 0.599 nan 8.240 nan 0.000 0.444 195 T N 2.930 117.508 114.554 0.039 0.000 2.812 195 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 195 T C -0.054 174.668 174.700 0.038 0.000 0.990 195 T CA -0.880 61.238 62.100 0.030 0.000 0.960 195 T CB 1.281 70.155 68.868 0.010 0.000 0.948 195 T HN 0.783 nan 8.240 nan 0.000 0.438 196 T N -0.349 114.233 114.554 0.046 0.000 2.861 196 T HA 0.790 5.140 4.350 -0.000 0.000 0.287 196 T C -0.356 174.378 174.700 0.056 0.000 1.003 196 T CA -0.958 61.171 62.100 0.048 0.000 0.977 196 T CB 1.654 70.553 68.868 0.050 0.000 0.996 196 T HN 0.638 nan 8.240 nan 0.000 0.448 197 T N -0.757 113.833 114.554 0.061 0.000 2.886 197 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 197 T C -0.722 174.010 174.700 0.054 0.000 1.012 197 T CA -0.794 61.358 62.100 0.086 0.000 0.982 197 T CB 1.609 70.562 68.868 0.142 0.000 1.018 197 T HN 0.526 nan 8.240 nan 0.000 0.451 198 S N 3.168 118.882 115.700 0.022 0.000 2.669 198 S HA 0.507 4.977 4.470 -0.000 0.000 0.315 198 S C -0.321 174.238 174.600 -0.068 0.000 1.106 198 S CA -0.796 57.395 58.200 -0.016 0.000 1.107 198 S CB 0.228 63.408 63.200 -0.032 0.000 0.990 198 S HN 0.643 nan 8.310 nan 0.000 0.471 199 L N 2.723 123.922 121.223 -0.039 0.000 2.322 199 L HA 0.818 5.158 4.340 -0.000 0.000 0.279 199 L C 0.707 177.569 176.870 -0.012 0.000 1.036 199 L CA -0.608 54.193 54.840 -0.065 0.000 0.807 199 L CB 1.529 43.606 42.059 0.030 0.000 1.226 199 L HN 0.695 nan 8.230 nan 0.000 0.433 200 G N 0.312 109.119 108.800 0.011 0.000 2.574 200 G HA2 0.594 4.554 3.960 -0.000 0.000 0.299 200 G HA3 0.594 4.554 3.960 -0.000 0.000 0.299 200 G C -0.014 174.970 174.900 0.140 0.000 1.298 200 G CA -0.013 45.120 45.100 0.055 0.000 0.952 200 G HN 0.917 nan 8.290 nan 0.000 0.477 201 G N -0.194 108.656 108.800 0.085 0.000 2.596 201 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.295 201 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.295 201 G C 1.373 176.295 174.900 0.037 0.000 1.240 201 G CA 0.512 45.652 45.100 0.067 0.000 0.985 201 G HN 1.173 nan 8.290 nan 0.000 0.555 202 L N -0.267 120.934 121.223 -0.036 0.000 2.187 202 L HA -0.037 4.303 4.340 -0.000 0.000 0.213 202 L C 2.898 179.664 176.870 -0.173 0.000 1.100 202 L CA 1.679 56.430 54.840 -0.147 0.000 0.765 202 L CB -0.508 41.393 42.059 -0.265 0.000 0.904 202 L HN 0.431 nan 8.230 nan 0.000 0.437 203 F N 0.092 120.011 119.950 -0.052 0.000 2.293 203 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 203 F C 2.611 178.387 175.800 -0.041 0.000 1.086 203 F CA 1.377 59.337 58.000 -0.065 0.000 1.375 203 F CB -0.220 38.672 39.000 -0.180 0.000 1.045 203 F HN -0.001 nan 8.300 nan 0.000 0.516 204 K N -0.152 120.323 120.400 0.125 0.000 2.244 204 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 204 K C 2.195 178.808 176.600 0.022 0.000 1.052 204 K CA 1.034 57.362 56.287 0.068 0.000 0.980 204 K CB 0.024 32.556 32.500 0.054 0.000 0.838 204 K HN 0.222 nan 8.250 nan 0.000 0.481 205 S N -0.414 115.287 115.700 0.002 0.000 2.458 205 S HA 0.010 4.479 4.470 -0.000 0.000 0.223 205 S C 0.971 175.546 174.600 -0.042 0.000 1.019 205 S CA -0.004 58.185 58.200 -0.018 0.000 0.937 205 S CB 0.144 63.333 63.200 -0.018 0.000 0.788 205 S HN 0.112 nan 8.310 nan 0.000 0.511 206 S N 1.158 116.820 115.700 -0.063 0.000 2.410 206 S HA 0.329 4.799 4.470 -0.000 0.000 0.304 206 S C 0.767 175.305 174.600 -0.103 0.000 1.095 206 S CA -0.596 57.552 58.200 -0.086 0.000 1.089 206 S CB 1.324 64.454 63.200 -0.117 0.000 0.968 206 S HN 0.392 nan 8.310 nan 0.000 0.480 207 Q N 4.783 124.511 119.800 -0.120 0.000 2.197 207 Q HA -0.179 4.160 4.340 -0.000 0.000 0.207 207 Q C 1.705 177.551 176.000 -0.256 0.000 0.984 207 Q CA 2.549 58.221 55.803 -0.218 0.000 0.869 207 Q CB -0.335 28.298 28.738 -0.174 0.000 0.906 207 Q HN 0.882 nan 8.270 nan 0.000 0.426 208 N N -1.687 116.939 118.700 -0.123 0.000 2.135 208 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 208 N C 1.307 176.803 175.510 -0.024 0.000 1.027 208 N CA 2.022 55.040 53.050 -0.053 0.000 0.849 208 N CB -0.414 38.050 38.487 -0.039 0.000 1.002 208 N HN 0.219 nan 8.380 nan 0.000 0.425 209 T N -0.129 114.376 114.554 -0.082 0.000 2.951 209 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 209 T C 1.775 176.512 174.700 0.062 0.000 1.073 209 T CA 0.542 62.566 62.100 -0.126 0.000 1.134 209 T CB -0.134 68.496 68.868 -0.396 0.000 0.884 209 T HN 0.260 nan 8.240 nan 0.000 0.479 210 R N 0.357 120.894 120.500 0.062 0.000 2.070 210 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 210 R C 2.208 178.706 176.300 0.330 0.000 1.137 210 R CA 1.647 57.864 56.100 0.194 0.000 0.945 210 R CB -0.224 30.080 30.300 0.006 0.000 0.845 210 R HN 0.589 nan 8.270 nan 0.000 0.430 211 H N -0.653 118.510 119.070 0.154 0.000 2.363 211 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 211 H C 1.981 177.383 175.328 0.122 0.000 1.074 211 H CA 1.002 57.120 56.048 0.117 0.000 1.354 211 H CB 0.196 29.998 29.762 0.067 0.000 1.397 211 H HN 0.370 nan 8.280 nan 0.000 0.516 212 E N 0.342 120.697 120.200 0.258 0.000 2.130 212 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 212 E C 1.719 178.466 176.600 0.246 0.000 0.998 212 E CA 1.172 57.691 56.400 0.199 0.000 0.806 212 E CB -0.062 29.732 29.700 0.157 0.000 0.738 212 E HN 0.357 nan 8.360 nan 0.000 0.459 213 F N 1.056 121.139 119.950 0.222 0.000 2.074 213 F HA -0.087 4.440 4.527 -0.000 0.000 0.293 213 F C 1.919 177.802 175.800 0.137 0.000 1.116 213 F CA 1.116 59.257 58.000 0.235 0.000 1.212 213 F CB -0.366 38.859 39.000 0.374 0.000 0.998 213 F HN -0.122 nan 8.300 nan 0.000 0.471 214 L N 0.458 121.641 121.223 -0.067 0.000 2.081 214 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 214 L C 2.769 179.508 176.870 -0.219 0.000 1.080 214 L CA 1.789 56.500 54.840 -0.215 0.000 0.754 214 L CB -0.886 41.219 42.059 0.076 0.000 0.893 214 L HN 0.201 nan 8.230 nan 0.000 0.433 215 R N 0.942 121.384 120.500 -0.097 0.000 2.080 215 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 215 R C 1.966 178.200 176.300 -0.109 0.000 1.137 215 R CA 1.710 57.761 56.100 -0.080 0.000 0.943 215 R CB -0.299 29.995 30.300 -0.010 0.000 0.846 215 R HN 0.328 nan 8.270 nan 0.000 0.431 216 A N 1.075 123.843 122.820 -0.087 0.000 2.258 216 A HA 0.168 4.488 4.320 -0.000 0.000 0.206 216 A C 0.331 177.787 177.584 -0.214 0.000 1.222 216 A CA 0.078 52.119 52.037 0.007 0.000 0.822 216 A CB -0.097 18.945 19.000 0.071 0.000 0.804 216 A HN 0.130 nan 8.150 nan 0.000 0.483 217 V N 0.090 119.753 119.914 -0.419 0.000 2.716 217 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 217 V C 0.650 176.427 176.094 -0.529 0.000 1.053 217 V CA -0.981 61.037 62.300 -0.470 0.000 0.984 217 V CB 1.203 32.729 31.823 -0.494 0.000 1.021 217 V HN 0.625 nan 8.190 nan 0.000 0.467 218 R N 2.967 123.230 120.500 -0.395 0.000 2.022 218 R HA -0.130 4.210 4.340 -0.000 0.000 0.372 218 R C -1.301 174.743 176.300 -0.425 0.000 1.161 218 R CA 0.412 56.333 56.100 -0.299 0.000 0.928 218 R CB -1.400 28.777 30.300 -0.204 0.000 2.817 218 R HN 0.962 nan 8.270 nan 0.000 0.489 219 H N 1.950 121.016 119.070 -0.006 0.000 2.946 219 H HA 0.496 5.051 4.556 -0.000 0.000 0.365 219 H C -0.603 174.764 175.328 0.064 0.000 1.197 219 H CA -0.527 55.537 56.048 0.026 0.000 1.131 219 H CB 1.758 31.528 29.762 0.012 0.000 1.849 219 H HN 0.472 nan 8.280 nan 0.000 0.555 220 H N 2.104 121.257 119.070 0.138 0.000 2.744 220 H HA 0.234 4.790 4.556 -0.000 0.000 0.339 220 H C -0.277 175.076 175.328 0.040 0.000 1.004 220 H CA -0.404 55.682 56.048 0.064 0.000 1.257 220 H CB 0.493 30.280 29.762 0.042 0.000 1.552 220 H HN 0.766 nan 8.280 nan 0.000 0.522 221 N N 0.000 118.843 118.700 0.239 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.155 53.050 0.175 0.000 0.885 221 N CB 0.000 38.639 38.487 0.252 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667