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 2cvh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSTGTKSLD SLLGGGFAPG VLTQVYGPYA SGKTTLALQT GLLSGKKVAY DATA SEQUENCE VDTEGGFSPE RLVQMAETRG LNPEEALSRF ILFTPSDFKE QRRVIGSLKK DATA SEQUENCE TVDSNFALVV VDSITAHYRA EENRSGLIAE LSRQLQVLLW IARKHNIPVI DATA SEQUENCE VINQVHFDSR TEMTKPVAEQ TLGYRCKDIL RLDKLPKPGL RVAVLERHRF DATA SEQUENCE RPEGLMAYFR ITERGIEDVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 L N 1.627 122.942 121.223 0.154 0.000 2.262 2 L HA 0.476 4.818 4.340 0.003 0.000 0.288 2 L C 0.501 177.481 176.870 0.184 0.000 1.035 2 L CA 0.238 55.176 54.840 0.163 0.000 0.820 2 L CB 1.514 43.687 42.059 0.190 0.000 1.204 2 L HN 0.843 nan 8.230 nan 0.000 0.424 3 S N 2.006 117.778 115.700 0.121 0.000 2.558 3 S HA 0.008 4.480 4.470 0.003 0.000 0.288 3 S C 1.226 175.908 174.600 0.136 0.000 1.318 3 S CA 0.016 58.273 58.200 0.095 0.000 1.056 3 S CB 0.766 64.004 63.200 0.063 0.000 0.853 3 S HN 0.778 nan 8.310 nan 0.000 0.505 4 T N 3.660 118.264 114.554 0.084 0.000 3.067 4 T HA 0.264 4.616 4.350 0.003 0.000 0.257 4 T C 1.455 176.185 174.700 0.050 0.000 1.105 4 T CA 0.805 62.957 62.100 0.088 0.000 1.104 4 T CB -0.465 68.372 68.868 -0.052 0.000 0.925 4 T HN 1.244 nan 8.240 nan 0.000 0.498 5 G N 1.596 110.419 108.800 0.038 0.000 2.179 5 G HA2 -0.241 3.721 3.960 0.003 0.000 0.260 5 G HA3 -0.241 3.721 3.960 0.003 0.000 0.260 5 G C 0.262 175.171 174.900 0.016 0.000 0.977 5 G CA 0.453 45.572 45.100 0.033 0.000 0.641 5 G HN 0.550 nan 8.290 nan 0.000 0.533 6 T N 0.267 114.817 114.554 -0.005 0.000 2.812 6 T HA 0.523 4.875 4.350 0.003 0.000 0.282 6 T C 1.194 175.888 174.700 -0.010 0.000 0.990 6 T CA -0.308 61.787 62.100 -0.008 0.000 0.960 6 T CB 2.062 70.903 68.868 -0.044 0.000 0.948 6 T HN 0.177 nan 8.240 nan 0.000 0.438 7 K N 1.523 121.930 120.400 0.011 0.000 2.020 7 K HA -0.165 4.156 4.320 0.003 0.000 0.212 7 K C 2.616 179.217 176.600 0.001 0.000 1.050 7 K CA 1.897 58.190 56.287 0.009 0.000 0.929 7 K CB -0.257 32.256 32.500 0.022 0.000 0.714 7 K HN 0.681 nan 8.250 nan 0.000 0.443 8 S N 1.594 117.306 115.700 0.021 0.000 2.356 8 S HA -0.146 4.326 4.470 0.003 0.000 0.223 8 S C 2.132 176.714 174.600 -0.030 0.000 1.032 8 S CA 1.092 59.306 58.200 0.023 0.000 1.005 8 S CB -0.744 62.510 63.200 0.090 0.000 0.867 8 S HN 0.207 nan 8.310 nan 0.000 0.449 9 L N 1.347 122.531 121.223 -0.065 0.000 2.083 9 L HA -0.091 4.251 4.340 0.003 0.000 0.209 9 L C 2.473 179.240 176.870 -0.171 0.000 1.083 9 L CA 1.532 56.282 54.840 -0.150 0.000 0.752 9 L CB -0.722 41.196 42.059 -0.235 0.000 0.899 9 L HN 0.262 nan 8.230 nan 0.000 0.433 10 D N -0.492 119.835 120.400 -0.122 0.000 2.117 10 D HA -0.126 4.516 4.640 0.003 0.000 0.198 10 D C 2.427 178.672 176.300 -0.092 0.000 0.982 10 D CA 1.202 55.139 54.000 -0.105 0.000 0.828 10 D CB -0.028 40.741 40.800 -0.051 0.000 0.967 10 D HN 0.091 nan 8.370 nan 0.000 0.464 11 S N 0.482 116.141 115.700 -0.069 0.000 2.359 11 S HA -0.152 4.320 4.470 0.003 0.000 0.224 11 S C 1.875 176.410 174.600 -0.108 0.000 1.035 11 S CA 0.511 58.674 58.200 -0.061 0.000 1.018 11 S CB -0.344 62.834 63.200 -0.035 0.000 0.876 11 S HN 0.178 nan 8.310 nan 0.000 0.448 12 L N 1.064 122.209 121.223 -0.130 0.000 2.042 12 L HA -0.017 4.325 4.340 0.003 0.000 0.210 12 L C 1.460 178.158 176.870 -0.287 0.000 1.076 12 L CA 1.681 56.413 54.840 -0.181 0.000 0.749 12 L CB -0.441 41.522 42.059 -0.160 0.000 0.893 12 L HN 0.204 nan 8.230 nan 0.000 0.432 13 L N 0.197 121.258 121.223 -0.270 0.000 2.612 13 L HA 0.342 4.684 4.340 0.003 0.000 0.230 13 L C 1.618 178.340 176.870 -0.245 0.000 1.140 13 L CA 0.800 55.459 54.840 -0.302 0.000 0.896 13 L CB -0.979 40.911 42.059 -0.281 0.000 1.065 13 L HN 0.449 nan 8.230 nan 0.000 0.447 14 G N -0.676 108.003 108.800 -0.202 0.000 2.153 14 G HA2 -0.149 3.813 3.960 0.003 0.000 0.252 14 G HA3 -0.149 3.813 3.960 0.003 0.000 0.252 14 G C 0.970 175.903 174.900 0.055 0.000 0.994 14 G CA 0.272 45.350 45.100 -0.038 0.000 0.698 14 G HN 0.851 nan 8.290 nan 0.000 0.521 15 G N -2.619 106.178 108.800 -0.004 0.000 2.485 15 G HA2 0.559 4.521 3.960 0.003 0.000 0.181 15 G HA3 0.559 4.521 3.960 0.003 0.000 0.181 15 G C 1.338 176.240 174.900 0.004 0.000 0.999 15 G CA 0.937 46.049 45.100 0.021 0.000 0.721 15 G HN 2.742 nan 8.290 nan 0.000 0.486 16 G N -0.990 107.783 108.800 -0.045 0.000 2.340 16 G HA2 0.451 4.412 3.960 0.003 0.000 0.282 16 G HA3 0.451 4.412 3.960 0.003 0.000 0.282 16 G C -0.822 174.026 174.900 -0.087 0.000 1.312 16 G CA -0.401 44.652 45.100 -0.078 0.000 0.942 16 G HN 0.808 nan 8.290 nan 0.000 0.495 17 F N 1.738 121.709 119.950 0.034 0.000 2.484 17 F HA 0.533 5.062 4.527 0.003 0.000 0.360 17 F C 1.282 177.112 175.800 0.050 0.000 1.101 17 F CA 0.695 58.716 58.000 0.035 0.000 1.251 17 F CB 1.297 40.307 39.000 0.017 0.000 1.132 17 F HN 0.704 nan 8.300 nan 0.000 0.570 18 A N 5.954 128.905 122.820 0.219 0.000 2.363 18 A HA 0.482 4.804 4.320 0.003 0.000 0.270 18 A C -2.321 175.339 177.584 0.128 0.000 1.121 18 A CA -1.572 50.559 52.037 0.156 0.000 0.800 18 A CB -0.279 18.794 19.000 0.121 0.000 1.052 18 A HN 0.436 nan 8.150 nan 0.000 0.493 19 P HA 0.294 nan 4.420 nan 0.000 0.277 19 P C 0.790 178.132 177.300 0.070 0.000 1.240 19 P CA 1.130 64.281 63.100 0.085 0.000 0.798 19 P CB 1.089 32.837 31.700 0.080 0.000 0.979 20 G N -0.007 108.829 108.800 0.060 0.000 2.162 20 G HA2 -0.179 3.783 3.960 0.003 0.000 0.260 20 G HA3 -0.179 3.783 3.960 0.003 0.000 0.260 20 G C -0.132 174.794 174.900 0.043 0.000 0.976 20 G CA 0.233 45.364 45.100 0.052 0.000 0.655 20 G HN 0.773 nan 8.290 nan 0.000 0.533 21 V N -0.517 119.422 119.914 0.041 0.000 2.962 21 V HA 0.834 4.956 4.120 0.003 0.000 0.313 21 V C -0.642 175.464 176.094 0.021 0.000 1.099 21 V CA -1.440 60.876 62.300 0.027 0.000 0.971 21 V CB 1.898 33.731 31.823 0.018 0.000 1.028 21 V HN 0.329 nan 8.190 nan 0.000 0.430 22 L N 4.566 125.793 121.223 0.007 0.000 2.268 22 L HA 0.527 4.869 4.340 0.003 0.000 0.289 22 L C 0.498 177.384 176.870 0.026 0.000 1.064 22 L CA 0.587 55.426 54.840 -0.003 0.000 0.824 22 L CB 1.044 43.089 42.059 -0.023 0.000 1.202 22 L HN 0.811 nan 8.230 nan 0.000 0.433 23 T N 3.830 118.421 114.554 0.061 0.000 2.738 23 T HA 0.229 4.581 4.350 0.003 0.000 0.298 23 T C -0.011 174.756 174.700 0.113 0.000 0.962 23 T CA -0.297 61.881 62.100 0.131 0.000 0.972 23 T CB 0.629 69.695 68.868 0.329 0.000 0.928 23 T HN 0.447 nan 8.240 nan 0.000 0.474 24 Q N 2.992 122.856 119.800 0.106 0.000 2.286 24 Q HA 0.438 4.780 4.340 0.003 0.000 0.257 24 Q C -1.258 174.852 176.000 0.183 0.000 0.941 24 Q CA -0.372 55.502 55.803 0.119 0.000 0.912 24 Q CB 0.801 29.604 28.738 0.108 0.000 1.192 24 Q HN 0.415 nan 8.270 nan 0.000 0.410 25 V N 6.359 126.376 119.914 0.172 0.000 2.409 25 V HA 0.350 4.472 4.120 0.003 0.000 0.290 25 V C -1.164 175.030 176.094 0.167 0.000 1.017 25 V CA -0.667 61.722 62.300 0.149 0.000 0.841 25 V CB 0.655 32.565 31.823 0.146 0.000 1.003 25 V HN 0.722 nan 8.190 nan 0.000 0.426 26 Y N 2.726 123.038 120.300 0.021 0.000 2.602 26 Y HA 1.043 5.595 4.550 0.003 0.000 0.342 26 Y C 0.080 175.973 175.900 -0.013 0.000 1.029 26 Y CA -0.733 57.362 58.100 -0.009 0.000 1.080 26 Y CB 2.301 40.749 38.460 -0.019 0.000 1.284 26 Y HN 0.852 nan 8.280 nan 0.000 0.485 27 G N 0.638 109.472 108.800 0.057 0.000 2.320 27 G HA2 0.374 4.336 3.960 0.003 0.000 0.297 27 G HA3 0.374 4.336 3.960 0.003 0.000 0.297 27 G C -3.538 171.308 174.900 -0.091 0.000 1.344 27 G CA -1.062 44.010 45.100 -0.048 0.000 0.851 27 G HN 0.567 nan 8.290 nan 0.000 0.567 28 P HA 0.338 nan 4.420 nan 0.000 0.277 28 P C -0.702 176.465 177.300 -0.221 0.000 1.276 28 P CA -0.299 62.679 63.100 -0.204 0.000 0.788 28 P CB 0.484 32.144 31.700 -0.067 0.000 1.114 29 Y N -0.893 119.418 120.300 0.019 0.000 2.610 29 Y HA 0.228 4.780 4.550 0.003 0.000 0.332 29 Y C 1.793 177.709 175.900 0.027 0.000 1.201 29 Y CA 1.503 59.618 58.100 0.024 0.000 1.465 29 Y CB -0.782 37.687 38.460 0.014 0.000 1.283 29 Y HN 0.666 nan 8.280 nan 0.000 0.563 30 A N 0.871 123.802 122.820 0.186 0.000 2.899 30 A HA -0.294 4.028 4.320 0.003 0.000 0.257 30 A C 1.766 179.404 177.584 0.091 0.000 1.335 30 A CA 1.124 53.234 52.037 0.122 0.000 0.924 30 A CB -2.270 16.791 19.000 0.102 0.000 1.105 30 A HN 1.039 nan 8.150 nan 0.000 0.765 31 S N -1.762 113.983 115.700 0.075 0.000 2.515 31 S HA 0.360 4.832 4.470 0.003 0.000 0.231 31 S C 2.255 176.946 174.600 0.152 0.000 0.987 31 S CA 1.553 59.792 58.200 0.065 0.000 0.936 31 S CB -0.031 63.181 63.200 0.020 0.000 0.766 31 S HN 2.570 nan 8.310 nan 0.000 0.528 32 G N 2.004 110.905 108.800 0.169 0.000 2.184 32 G HA2 -0.280 3.682 3.960 0.003 0.000 0.206 32 G HA3 -0.280 3.682 3.960 0.003 0.000 0.206 32 G C 0.777 175.772 174.900 0.159 0.000 0.995 32 G CA 0.279 45.522 45.100 0.238 0.000 0.651 32 G HN 0.674 nan 8.290 nan 0.000 0.511 33 K N 0.326 120.801 120.400 0.124 0.000 2.025 33 K HA -0.066 4.256 4.320 0.003 0.000 0.207 33 K C 2.413 179.080 176.600 0.113 0.000 1.049 33 K CA 2.202 58.549 56.287 0.100 0.000 0.933 33 K CB -0.873 31.673 32.500 0.077 0.000 0.714 33 K HN 0.585 nan 8.250 nan 0.000 0.438 34 T N -1.183 113.453 114.554 0.137 0.000 2.867 34 T HA -0.065 4.287 4.350 0.003 0.000 0.268 34 T C 2.018 176.822 174.700 0.172 0.000 1.057 34 T CA 1.620 63.835 62.100 0.191 0.000 1.136 34 T CB -0.711 68.282 68.868 0.208 0.000 0.874 34 T HN 0.231 nan 8.240 nan 0.000 0.466 35 T N 2.141 116.768 114.554 0.122 0.000 2.821 35 T HA 0.090 4.442 4.350 0.003 0.000 0.267 35 T C 1.749 176.501 174.700 0.088 0.000 1.046 35 T CA 0.979 63.134 62.100 0.092 0.000 1.139 35 T CB -0.438 68.479 68.868 0.082 0.000 0.871 35 T HN 0.217 nan 8.240 nan 0.000 0.454 36 L N 1.700 122.969 121.223 0.075 0.000 2.017 36 L HA 0.121 4.463 4.340 0.003 0.000 0.208 36 L C 2.608 179.546 176.870 0.113 0.000 1.073 36 L CA 1.898 56.776 54.840 0.064 0.000 0.745 36 L CB -1.223 40.864 42.059 0.047 0.000 0.894 36 L HN 0.206 nan 8.230 nan 0.000 0.432 37 A N -0.567 122.315 122.820 0.103 0.000 1.865 37 A HA -0.228 4.094 4.320 0.003 0.000 0.217 37 A C 2.246 179.969 177.584 0.231 0.000 1.191 37 A CA 2.103 54.185 52.037 0.075 0.000 0.623 37 A CB -1.142 17.912 19.000 0.089 0.000 0.826 37 A HN 0.438 nan 8.150 nan 0.000 0.444 38 L N -0.285 121.117 121.223 0.299 0.000 2.013 38 L HA -0.250 4.092 4.340 0.003 0.000 0.212 38 L C 2.728 179.748 176.870 0.251 0.000 1.073 38 L CA 2.614 57.639 54.840 0.309 0.000 0.753 38 L CB -0.761 41.368 42.059 0.117 0.000 0.890 38 L HN 0.672 nan 8.230 nan 0.000 0.432 39 Q N -1.845 118.049 119.800 0.157 0.000 2.119 39 Q HA -0.175 4.167 4.340 0.003 0.000 0.201 39 Q C 1.878 177.970 176.000 0.153 0.000 0.972 39 Q CA 1.967 57.845 55.803 0.125 0.000 0.847 39 Q CB 0.018 28.803 28.738 0.078 0.000 0.903 39 Q HN 0.499 nan 8.270 nan 0.000 0.433 40 T N -0.371 114.280 114.554 0.161 0.000 2.708 40 T HA -0.104 4.248 4.350 0.003 0.000 0.266 40 T C 1.607 176.386 174.700 0.131 0.000 1.037 40 T CA 1.232 63.419 62.100 0.145 0.000 1.146 40 T CB -0.627 68.300 68.868 0.098 0.000 0.865 40 T HN 0.583 nan 8.240 nan 0.000 0.435 41 G N 1.324 110.238 108.800 0.189 0.000 2.408 41 G HA2 -0.115 3.847 3.960 0.003 0.000 0.217 41 G HA3 -0.115 3.847 3.960 0.003 0.000 0.217 41 G C 1.541 176.609 174.900 0.280 0.000 1.150 41 G CA 0.772 45.964 45.100 0.153 0.000 0.776 41 G HN 0.423 nan 8.290 nan 0.000 0.542 42 L N 0.596 122.062 121.223 0.405 0.000 1.994 42 L HA 0.080 4.421 4.340 0.003 0.000 0.208 42 L C 2.578 179.544 176.870 0.160 0.000 1.071 42 L CA 1.535 56.551 54.840 0.294 0.000 0.745 42 L CB -0.487 41.674 42.059 0.170 0.000 0.892 42 L HN 0.191 nan 8.230 nan 0.000 0.431 43 L N -0.210 121.088 121.223 0.125 0.000 2.362 43 L HA -0.107 4.235 4.340 0.003 0.000 0.219 43 L C 2.607 179.519 176.870 0.071 0.000 1.134 43 L CA 1.017 55.908 54.840 0.085 0.000 0.807 43 L CB -0.902 41.204 42.059 0.078 0.000 0.927 43 L HN 0.549 nan 8.230 nan 0.000 0.447 44 S N -0.064 115.678 115.700 0.070 0.000 2.423 44 S HA -0.079 4.393 4.470 0.003 0.000 0.231 44 S C 1.789 176.405 174.600 0.026 0.000 1.014 44 S CA 0.758 58.983 58.200 0.041 0.000 0.965 44 S CB -0.381 62.829 63.200 0.016 0.000 0.785 44 S HN 0.542 nan 8.310 nan 0.000 0.495 45 G N 0.897 109.717 108.800 0.033 0.000 2.155 45 G HA2 -0.272 3.690 3.960 0.003 0.000 0.257 45 G HA3 -0.272 3.690 3.960 0.003 0.000 0.257 45 G C 0.055 174.946 174.900 -0.014 0.000 0.983 45 G CA 0.848 45.960 45.100 0.020 0.000 0.676 45 G HN 0.678 nan 8.290 nan 0.000 0.528 46 K N -0.844 119.527 120.400 -0.048 0.000 2.208 46 K HA 0.586 4.908 4.320 0.003 0.000 0.241 46 K C 0.293 176.765 176.600 -0.214 0.000 1.087 46 K CA -1.073 55.150 56.287 -0.106 0.000 0.883 46 K CB 1.250 33.704 32.500 -0.077 0.000 1.360 46 K HN 0.081 nan 8.250 nan 0.000 0.496 47 K N 0.770 120.945 120.400 -0.376 0.000 2.126 47 K HA 0.403 4.725 4.320 0.003 0.000 0.257 47 K C -0.787 175.453 176.600 -0.600 0.000 1.007 47 K CA -0.505 55.383 56.287 -0.666 0.000 0.928 47 K CB 1.079 32.768 32.500 -1.352 0.000 1.013 47 K HN 0.116 nan 8.250 nan 0.000 0.473 48 V N 1.106 120.662 119.914 -0.598 0.000 2.623 48 V HA 0.328 4.450 4.120 0.003 0.000 0.304 48 V C -0.894 175.149 176.094 -0.086 0.000 1.054 48 V CA -1.073 60.989 62.300 -0.398 0.000 0.882 48 V CB 1.726 32.960 31.823 -0.982 0.000 1.002 48 V HN 0.890 nan 8.190 nan 0.000 0.424 49 A N 4.348 127.308 122.820 0.232 0.000 2.269 49 A HA 0.695 5.017 4.320 0.003 0.000 0.302 49 A C -1.206 176.478 177.584 0.167 0.000 1.266 49 A CA -0.185 52.061 52.037 0.348 0.000 0.894 49 A CB 0.061 19.171 19.000 0.182 0.000 1.147 49 A HN 0.828 nan 8.150 nan 0.000 0.537 50 Y N 3.318 123.694 120.300 0.128 0.000 2.464 50 Y HA 0.433 4.984 4.550 0.003 0.000 0.326 50 Y C -0.519 175.449 175.900 0.114 0.000 0.969 50 Y CA -0.842 57.277 58.100 0.031 0.000 1.270 50 Y CB 1.475 39.864 38.460 -0.119 0.000 1.103 50 Y HN 0.397 nan 8.280 nan 0.000 0.491 51 V N 5.660 125.662 119.914 0.147 0.000 2.372 51 V HA 0.122 4.244 4.120 0.003 0.000 0.261 51 V C -0.342 175.867 176.094 0.191 0.000 1.055 51 V CA -0.311 62.077 62.300 0.145 0.000 0.930 51 V CB 0.705 32.493 31.823 -0.059 0.000 1.031 51 V HN 0.605 nan 8.190 nan 0.000 0.479 52 D N 3.651 124.223 120.400 0.286 0.000 2.473 52 D HA 0.304 4.946 4.640 0.003 0.000 0.226 52 D C 1.047 177.424 176.300 0.128 0.000 1.089 52 D CA -0.144 54.024 54.000 0.280 0.000 0.883 52 D CB 1.572 42.547 40.800 0.291 0.000 1.029 52 D HN 0.500 nan 8.370 nan 0.000 0.517 53 T N 1.737 116.330 114.554 0.064 0.000 2.976 53 T HA 0.032 4.384 4.350 0.003 0.000 0.257 53 T C 0.278 174.993 174.700 0.024 0.000 1.051 53 T CA 0.346 62.441 62.100 -0.009 0.000 1.141 53 T CB 0.286 69.092 68.868 -0.102 0.000 0.881 53 T HN 0.280 nan 8.240 nan 0.000 0.461 54 E N 1.764 122.007 120.200 0.072 0.000 2.114 54 E HA 0.390 4.742 4.350 0.003 0.000 0.266 54 E C 0.233 176.906 176.600 0.121 0.000 0.896 54 E CA -0.602 55.853 56.400 0.092 0.000 0.750 54 E CB 1.080 30.855 29.700 0.126 0.000 1.121 54 E HN 0.253 nan 8.360 nan 0.000 0.413 55 G N 2.726 111.579 108.800 0.089 0.000 2.524 55 G HA2 -0.048 3.914 3.960 0.003 0.000 0.275 55 G HA3 -0.048 3.914 3.960 0.003 0.000 0.275 55 G C 0.964 175.924 174.900 0.101 0.000 0.634 55 G CA 0.463 45.615 45.100 0.087 0.000 2.066 55 G HN 0.546 nan 8.290 nan 0.000 0.557 56 G N 0.449 109.349 108.800 0.168 0.000 2.744 56 G HA2 0.131 4.093 3.960 0.003 0.000 0.211 56 G HA3 0.131 4.093 3.960 0.003 0.000 0.211 56 G C 0.431 175.415 174.900 0.141 0.000 1.146 56 G CA -0.562 44.644 45.100 0.176 0.000 0.787 56 G HN 0.437 nan 8.290 nan 0.000 0.534 57 F N 2.653 122.554 119.950 -0.082 0.000 2.502 57 F HA 0.526 5.056 4.527 0.004 0.000 0.371 57 F C 0.276 175.952 175.800 -0.208 0.000 1.083 57 F CA -1.160 56.646 58.000 -0.323 0.000 1.174 57 F CB 1.161 39.780 39.000 -0.635 0.000 1.096 57 F HN -0.088 nan 8.300 nan 0.000 0.545 58 S N 8.756 123.973 115.700 -0.805 0.000 2.532 58 S HA 0.385 4.857 4.470 0.003 0.000 0.318 58 S C -1.475 172.541 174.600 -0.973 0.000 1.083 58 S CA -1.569 56.221 58.200 -0.684 0.000 1.131 58 S CB 0.794 63.789 63.200 -0.342 0.000 0.973 58 S HN 0.560 nan 8.310 nan 0.000 0.468 59 P HA -0.077 nan 4.420 nan 0.000 0.221 59 P C 0.885 177.952 177.300 -0.389 0.000 1.150 59 P CA 0.891 63.575 63.100 -0.692 0.000 0.800 59 P CB 0.316 31.784 31.700 -0.386 0.000 0.787 60 E N -0.296 119.718 120.200 -0.310 0.000 2.072 60 E HA -0.147 4.205 4.350 0.003 0.000 0.191 60 E C 2.370 178.851 176.600 -0.197 0.000 0.985 60 E CA 0.693 56.972 56.400 -0.203 0.000 0.801 60 E CB -0.178 29.428 29.700 -0.156 0.000 0.750 60 E HN 0.023 nan 8.360 nan 0.000 0.452 61 R N 0.936 121.295 120.500 -0.236 0.000 2.083 61 R HA -0.099 4.243 4.340 0.003 0.000 0.237 61 R C 2.386 178.567 176.300 -0.197 0.000 1.137 61 R CA 0.813 56.799 56.100 -0.189 0.000 0.951 61 R CB -1.015 29.172 30.300 -0.189 0.000 0.851 61 R HN 0.270 nan 8.270 nan 0.000 0.434 62 L N 0.593 121.638 121.223 -0.296 0.000 2.042 62 L HA -0.192 4.150 4.340 0.003 0.000 0.210 62 L C 2.281 179.041 176.870 -0.183 0.000 1.076 62 L CA 1.418 56.087 54.840 -0.285 0.000 0.749 62 L CB -0.336 41.454 42.059 -0.447 0.000 0.893 62 L HN 0.002 nan 8.230 nan 0.000 0.432 63 V N -0.083 119.728 119.914 -0.172 0.000 2.255 63 V HA -0.388 3.734 4.120 0.003 0.000 0.247 63 V C 2.472 178.516 176.094 -0.083 0.000 1.051 63 V CA 2.293 64.527 62.300 -0.111 0.000 1.018 63 V CB -0.593 31.167 31.823 -0.105 0.000 0.641 63 V HN 0.599 nan 8.190 nan 0.000 0.445 64 Q N -0.658 119.089 119.800 -0.088 0.000 2.030 64 Q HA -0.256 4.086 4.340 0.003 0.000 0.204 64 Q C 2.267 178.238 176.000 -0.048 0.000 0.986 64 Q CA 2.391 58.156 55.803 -0.062 0.000 0.843 64 Q CB -0.207 28.493 28.738 -0.064 0.000 0.904 64 Q HN 0.598 nan 8.270 nan 0.000 0.420 65 M N 0.026 119.592 119.600 -0.057 0.000 2.080 65 M HA -0.214 4.268 4.480 0.003 0.000 0.260 65 M C 2.379 178.665 176.300 -0.024 0.000 1.068 65 M CA 1.614 56.893 55.300 -0.035 0.000 1.109 65 M CB -0.472 32.104 32.600 -0.040 0.000 1.342 65 M HN 0.409 nan 8.290 nan 0.000 0.405 66 A N 0.426 123.224 122.820 -0.036 0.000 1.865 66 A HA -0.210 4.112 4.320 0.003 0.000 0.217 66 A C 1.933 179.508 177.584 -0.014 0.000 1.191 66 A CA 2.034 54.059 52.037 -0.019 0.000 0.623 66 A CB -0.843 18.141 19.000 -0.027 0.000 0.826 66 A HN 0.542 nan 8.150 nan 0.000 0.444 67 E N -0.733 119.453 120.200 -0.022 0.000 2.038 67 E HA -0.189 4.163 4.350 0.003 0.000 0.195 67 E C 2.283 178.877 176.600 -0.011 0.000 1.000 67 E CA 1.967 58.356 56.400 -0.017 0.000 0.803 67 E CB -0.446 29.240 29.700 -0.023 0.000 0.750 67 E HN 0.857 nan 8.360 nan 0.000 0.448 68 T N -0.616 113.931 114.554 -0.011 0.000 2.849 68 T HA -0.154 4.198 4.350 0.003 0.000 0.270 68 T C 1.672 176.372 174.700 0.001 0.000 1.066 68 T CA 0.987 63.084 62.100 -0.005 0.000 1.130 68 T CB -0.213 68.653 68.868 -0.004 0.000 0.864 68 T HN 0.057 nan 8.240 nan 0.000 0.481 69 R N 0.834 121.336 120.500 0.003 0.000 2.334 69 R HA 0.388 4.730 4.340 0.003 0.000 0.220 69 R C 1.682 177.987 176.300 0.008 0.000 0.917 69 R CA 0.274 56.379 56.100 0.009 0.000 1.073 69 R CB -0.007 30.302 30.300 0.014 0.000 1.056 69 R HN 0.547 nan 8.270 nan 0.000 0.506 70 G N 1.431 110.233 108.800 0.004 0.000 2.153 70 G HA2 -0.284 3.678 3.960 0.003 0.000 0.252 70 G HA3 -0.284 3.678 3.960 0.003 0.000 0.252 70 G C 0.018 174.921 174.900 0.005 0.000 0.994 70 G CA 0.114 45.216 45.100 0.003 0.000 0.698 70 G HN 0.187 nan 8.290 nan 0.000 0.521 71 L N -0.185 121.041 121.223 0.005 0.000 2.344 71 L HA 0.463 4.805 4.340 0.003 0.000 0.272 71 L C 0.737 177.609 176.870 0.003 0.000 1.035 71 L CA -1.213 53.632 54.840 0.008 0.000 0.807 71 L CB 1.094 43.163 42.059 0.016 0.000 1.237 71 L HN 0.134 nan 8.230 nan 0.000 0.442 72 N N 3.170 121.873 118.700 0.005 0.000 2.431 72 N HA 0.080 4.822 4.740 0.003 0.000 0.265 72 N C -1.808 173.702 175.510 -0.000 0.000 1.184 72 N CA -1.273 51.778 53.050 0.001 0.000 0.943 72 N CB 1.511 39.999 38.487 0.003 0.000 1.080 72 N HN 0.377 nan 8.380 nan 0.000 0.477 73 P HA -0.066 nan 4.420 nan 0.000 0.223 73 P C 0.590 177.882 177.300 -0.015 0.000 1.151 73 P CA 1.065 64.152 63.100 -0.022 0.000 0.787 73 P CB 0.581 32.259 31.700 -0.036 0.000 0.788 74 E N 0.327 120.522 120.200 -0.008 0.000 2.046 74 E HA -0.172 4.180 4.350 0.003 0.000 0.190 74 E C 2.202 178.808 176.600 0.010 0.000 0.982 74 E CA 0.809 57.208 56.400 -0.002 0.000 0.800 74 E CB -0.292 29.405 29.700 -0.004 0.000 0.756 74 E HN 0.341 nan 8.360 nan 0.000 0.449 75 E N 1.700 121.907 120.200 0.012 0.000 2.038 75 E HA -0.234 4.118 4.350 0.003 0.000 0.195 75 E C 2.063 178.690 176.600 0.046 0.000 1.000 75 E CA 1.427 57.839 56.400 0.020 0.000 0.803 75 E CB -0.209 29.501 29.700 0.016 0.000 0.750 75 E HN 0.128 nan 8.360 nan 0.000 0.448 76 A N 1.699 124.549 122.820 0.050 0.000 1.892 76 A HA -0.178 4.144 4.320 0.003 0.000 0.218 76 A C 2.593 180.255 177.584 0.130 0.000 1.188 76 A CA 1.892 53.984 52.037 0.091 0.000 0.631 76 A CB -0.936 18.081 19.000 0.028 0.000 0.822 76 A HN 0.363 nan 8.150 nan 0.000 0.447 77 L N 0.345 121.604 121.223 0.060 0.000 2.093 77 L HA -0.177 4.165 4.340 0.003 0.000 0.208 77 L C 2.995 179.935 176.870 0.116 0.000 1.085 77 L CA 1.540 56.428 54.840 0.081 0.000 0.755 77 L CB -0.387 41.689 42.059 0.028 0.000 0.904 77 L HN 0.635 nan 8.230 nan 0.000 0.435 78 S N -0.452 115.290 115.700 0.070 0.000 2.423 78 S HA -0.139 4.333 4.470 0.003 0.000 0.231 78 S C 1.989 176.603 174.600 0.023 0.000 1.014 78 S CA 0.498 58.718 58.200 0.035 0.000 0.965 78 S CB -0.338 62.866 63.200 0.008 0.000 0.785 78 S HN 0.392 nan 8.310 nan 0.000 0.495 79 R N -0.307 120.232 120.500 0.065 0.000 2.235 79 R HA 0.191 4.533 4.340 0.003 0.000 0.213 79 R C -0.498 175.768 176.300 -0.056 0.000 1.059 79 R CA 0.386 56.475 56.100 -0.019 0.000 0.997 79 R CB -0.206 30.102 30.300 0.012 0.000 0.884 79 R HN 0.388 nan 8.270 nan 0.000 0.462 80 F N 1.641 121.546 119.950 -0.075 0.000 2.375 80 F HA 0.195 4.724 4.527 0.004 0.000 0.362 80 F C 0.374 176.071 175.800 -0.172 0.000 1.129 80 F CA -0.639 57.302 58.000 -0.098 0.000 1.154 80 F CB 0.713 39.685 39.000 -0.045 0.000 1.205 80 F HN -0.172 nan 8.300 nan 0.000 0.513 81 I N 5.867 126.392 120.570 -0.076 0.000 2.269 81 I HA 0.123 4.294 4.170 0.003 0.000 0.293 81 I C 0.009 176.008 176.117 -0.196 0.000 1.106 81 I CA -0.297 60.937 61.300 -0.109 0.000 1.248 81 I CB -0.053 37.986 38.000 0.066 0.000 1.444 81 I HN 0.286 nan 8.210 nan 0.000 0.497 82 L N 6.305 127.303 121.223 -0.375 0.000 2.418 82 L HA 0.440 4.782 4.340 0.003 0.000 0.265 82 L C -0.525 175.971 176.870 -0.624 0.000 1.143 82 L CA 0.041 54.663 54.840 -0.363 0.000 0.809 82 L CB 1.000 42.837 42.059 -0.370 0.000 1.124 82 L HN 0.285 nan 8.230 nan 0.000 0.456 83 F N -0.468 119.471 119.950 -0.019 0.000 2.574 83 F HA 0.271 4.799 4.527 0.002 0.000 0.313 83 F C 0.093 175.891 175.800 -0.002 0.000 1.130 83 F CA -0.732 57.262 58.000 -0.010 0.000 0.936 83 F CB 2.046 41.038 39.000 -0.014 0.000 1.219 83 F HN 0.337 nan 8.300 nan 0.000 0.445 84 T N 0.467 115.098 114.554 0.127 0.000 3.390 84 T HA 0.367 4.719 4.350 0.003 0.000 0.351 84 T C -2.827 171.901 174.700 0.048 0.000 1.759 84 T CA -1.987 60.159 62.100 0.077 0.000 1.561 84 T CB 0.094 68.987 68.868 0.042 0.000 1.011 84 T HN 0.093 nan 8.240 nan 0.000 0.689 85 P HA 0.223 nan 4.420 nan 0.000 0.263 85 P C 0.829 178.095 177.300 -0.056 0.000 1.247 85 P CA 0.171 63.255 63.100 -0.026 0.000 0.876 85 P CB 0.554 32.204 31.700 -0.083 0.000 0.928 86 S N 2.248 117.927 115.700 -0.036 0.000 2.404 86 S HA -0.127 4.345 4.470 0.003 0.000 0.216 86 S C 1.008 175.557 174.600 -0.085 0.000 1.039 86 S CA 1.297 59.471 58.200 -0.044 0.000 1.062 86 S CB -0.617 62.570 63.200 -0.023 0.000 1.046 86 S HN 0.616 nan 8.310 nan 0.000 0.415 87 D N -0.060 120.296 120.400 -0.073 0.000 2.376 87 D HA 0.051 4.693 4.640 0.003 0.000 0.268 87 D C 0.573 176.824 176.300 -0.083 0.000 1.252 87 D CA -0.358 53.588 54.000 -0.090 0.000 1.041 87 D CB -0.005 40.774 40.800 -0.036 0.000 1.109 87 D HN 0.206 nan 8.370 nan 0.000 0.552 88 F N -0.514 119.361 119.950 -0.125 0.000 2.619 88 F HA 0.150 4.679 4.527 0.003 0.000 0.293 88 F C 2.534 178.309 175.800 -0.042 0.000 1.119 88 F CA 0.317 58.270 58.000 -0.079 0.000 1.445 88 F CB 0.068 39.025 39.000 -0.073 0.000 1.119 88 F HN 0.264 nan 8.300 nan 0.000 0.573 89 K N 0.234 120.726 120.400 0.154 0.000 2.025 89 K HA -0.218 4.104 4.320 0.003 0.000 0.207 89 K C 1.996 178.622 176.600 0.043 0.000 1.049 89 K CA 1.670 58.018 56.287 0.102 0.000 0.933 89 K CB -0.125 32.420 32.500 0.075 0.000 0.714 89 K HN 0.031 nan 8.250 nan 0.000 0.438 90 E N 0.827 121.034 120.200 0.012 0.000 2.338 90 E HA -0.180 4.172 4.350 0.003 0.000 0.197 90 E C 1.821 178.396 176.600 -0.041 0.000 1.007 90 E CA 1.061 57.458 56.400 -0.005 0.000 0.849 90 E CB 0.070 29.770 29.700 -0.000 0.000 0.774 90 E HN 0.357 nan 8.360 nan 0.000 0.506 91 Q N -0.241 119.502 119.800 -0.094 0.000 2.020 91 Q HA -0.131 4.211 4.340 0.003 0.000 0.198 91 Q C 2.234 178.154 176.000 -0.134 0.000 0.974 91 Q CA 0.845 56.539 55.803 -0.181 0.000 0.829 91 Q CB -0.061 28.422 28.738 -0.425 0.000 0.894 91 Q HN 0.080 nan 8.270 nan 0.000 0.433 92 R N 0.769 121.237 120.500 -0.054 0.000 2.073 92 R HA -0.160 4.182 4.340 0.003 0.000 0.234 92 R C 2.356 178.637 176.300 -0.032 0.000 1.134 92 R CA 1.831 57.928 56.100 -0.006 0.000 0.952 92 R CB -0.459 29.889 30.300 0.079 0.000 0.850 92 R HN 0.258 nan 8.270 nan 0.000 0.433 93 R N 0.012 120.501 120.500 -0.019 0.000 2.094 93 R HA -0.135 4.207 4.340 0.003 0.000 0.239 93 R C 2.228 178.493 176.300 -0.060 0.000 1.137 93 R CA 2.106 58.193 56.100 -0.021 0.000 0.943 93 R CB -0.509 29.790 30.300 -0.002 0.000 0.850 93 R HN 0.060 nan 8.270 nan 0.000 0.433 94 V N 1.191 121.052 119.914 -0.087 0.000 2.332 94 V HA -0.269 3.852 4.120 0.003 0.000 0.248 94 V C 2.389 178.330 176.094 -0.255 0.000 1.055 94 V CA 1.674 63.872 62.300 -0.171 0.000 1.038 94 V CB -0.444 31.283 31.823 -0.160 0.000 0.651 94 V HN 0.358 nan 8.190 nan 0.000 0.450 95 I N 1.032 121.481 120.570 -0.200 0.000 2.208 95 I HA -0.198 3.974 4.170 0.003 0.000 0.245 95 I C 2.643 178.666 176.117 -0.157 0.000 1.097 95 I CA 2.100 63.280 61.300 -0.200 0.000 1.363 95 I CB -1.948 35.959 38.000 -0.156 0.000 1.051 95 I HN 0.400 nan 8.210 nan 0.000 0.413 96 G N 0.252 108.992 108.800 -0.100 0.000 2.422 96 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 96 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 96 G C 1.800 176.659 174.900 -0.067 0.000 1.146 96 G CA 1.019 46.091 45.100 -0.047 0.000 0.769 96 G HN 0.424 nan 8.290 nan 0.000 0.547 97 S N 0.542 116.174 115.700 -0.112 0.000 2.368 97 S HA -0.100 4.371 4.470 0.003 0.000 0.225 97 S C 2.190 176.681 174.600 -0.182 0.000 1.030 97 S CA 0.836 58.963 58.200 -0.123 0.000 0.999 97 S CB -0.322 62.794 63.200 -0.140 0.000 0.844 97 S HN 0.152 nan 8.310 nan 0.000 0.459 98 L N 2.134 123.184 121.223 -0.289 0.000 2.089 98 L HA -0.160 4.182 4.340 0.003 0.000 0.213 98 L C 2.209 178.946 176.870 -0.222 0.000 1.079 98 L CA 1.608 56.246 54.840 -0.336 0.000 0.758 98 L CB -0.836 41.015 42.059 -0.346 0.000 0.891 98 L HN 0.251 nan 8.230 nan 0.000 0.433 99 K N -0.690 119.646 120.400 -0.107 0.000 2.059 99 K HA -0.229 4.093 4.320 0.003 0.000 0.212 99 K C 2.047 178.631 176.600 -0.027 0.000 1.050 99 K CA 1.689 57.968 56.287 -0.012 0.000 0.927 99 K CB -0.104 32.422 32.500 0.042 0.000 0.714 99 K HN 0.367 nan 8.250 nan 0.000 0.447 100 K N -0.370 119.998 120.400 -0.054 0.000 2.262 100 K HA 0.008 4.330 4.320 0.003 0.000 0.200 100 K C 2.069 178.615 176.600 -0.090 0.000 1.049 100 K CA 0.784 57.046 56.287 -0.043 0.000 0.979 100 K CB 0.231 32.721 32.500 -0.016 0.000 0.773 100 K HN 0.138 nan 8.250 nan 0.000 0.474 101 T N 1.438 115.900 114.554 -0.153 0.000 2.701 101 T HA -0.054 4.298 4.350 0.003 0.000 0.263 101 T C 0.997 175.391 174.700 -0.509 0.000 1.040 101 T CA 0.586 62.570 62.100 -0.194 0.000 1.147 101 T CB -0.065 68.716 68.868 -0.145 0.000 0.865 101 T HN -0.121 nan 8.240 nan 0.000 0.426 102 V N 4.412 123.866 119.914 -0.767 0.000 2.493 102 V HA 0.189 4.311 4.120 0.003 0.000 0.292 102 V C 0.186 175.805 176.094 -0.791 0.000 1.016 102 V CA -0.121 61.445 62.300 -1.223 0.000 1.097 102 V CB -0.159 31.051 31.823 -1.022 0.000 0.947 102 V HN 0.624 nan 8.190 nan 0.000 0.479 103 D N 2.650 122.738 120.400 -0.520 0.000 2.846 103 D HA 0.299 4.940 4.640 0.003 0.000 0.273 103 D C 1.152 177.502 176.300 0.083 0.000 1.145 103 D CA 0.047 54.001 54.000 -0.077 0.000 1.091 103 D CB 0.537 41.377 40.800 0.067 0.000 1.364 103 D HN 0.328 nan 8.370 nan 0.000 0.613 104 S N -0.649 115.144 115.700 0.155 0.000 2.419 104 S HA -0.221 4.251 4.470 0.003 0.000 0.233 104 S C 1.010 175.693 174.600 0.139 0.000 1.016 104 S CA 1.319 59.608 58.200 0.148 0.000 0.974 104 S CB -1.110 62.156 63.200 0.110 0.000 0.786 104 S HN 0.638 nan 8.310 nan 0.000 0.492 105 N N 0.184 118.982 118.700 0.164 0.000 2.314 105 N HA 0.209 4.951 4.740 0.003 0.000 0.200 105 N C -0.658 174.874 175.510 0.037 0.000 1.135 105 N CA -0.267 52.835 53.050 0.086 0.000 0.835 105 N CB -0.511 37.990 38.487 0.024 0.000 0.989 105 N HN 0.317 nan 8.380 nan 0.000 0.478 106 F N 0.322 120.232 119.950 -0.066 0.000 2.394 106 F HA 0.569 5.097 4.527 0.001 0.000 0.340 106 F C 1.188 176.940 175.800 -0.080 0.000 1.105 106 F CA -1.023 56.918 58.000 -0.098 0.000 1.124 106 F CB 1.674 40.584 39.000 -0.150 0.000 1.145 106 F HN 0.119 nan 8.300 nan 0.000 0.505 107 A N 3.216 126.058 122.820 0.037 0.000 2.343 107 A HA 0.520 4.842 4.320 0.003 0.000 0.223 107 A C -0.500 177.087 177.584 0.005 0.000 1.214 107 A CA 0.178 52.227 52.037 0.020 0.000 0.900 107 A CB 0.156 19.148 19.000 -0.014 0.000 0.942 107 A HN 0.619 nan 8.150 nan 0.000 0.507 108 L N -1.731 119.490 121.223 -0.003 0.000 2.724 108 L HA 0.580 4.922 4.340 0.003 0.000 0.258 108 L C -1.955 174.881 176.870 -0.057 0.000 0.967 108 L CA -0.435 54.371 54.840 -0.057 0.000 0.891 108 L CB 1.918 43.903 42.059 -0.124 0.000 1.456 108 L HN -0.099 nan 8.230 nan 0.000 0.416 109 V N 3.214 123.063 119.914 -0.107 0.000 2.735 109 V HA 0.854 4.976 4.120 0.003 0.000 0.310 109 V C -0.958 175.006 176.094 -0.217 0.000 1.061 109 V CA -0.672 61.548 62.300 -0.133 0.000 0.913 109 V CB 2.068 33.810 31.823 -0.136 0.000 1.005 109 V HN 0.567 nan 8.190 nan 0.000 0.428 110 V N 3.950 123.687 119.914 -0.295 0.000 2.686 110 V HA 0.569 4.691 4.120 0.003 0.000 0.306 110 V C -0.743 175.081 176.094 -0.450 0.000 1.065 110 V CA -0.573 61.463 62.300 -0.439 0.000 0.894 110 V CB 2.227 33.610 31.823 -0.733 0.000 1.004 110 V HN 0.598 nan 8.190 nan 0.000 0.424 111 V N 2.931 122.652 119.914 -0.322 0.000 2.540 111 V HA 0.640 4.762 4.120 0.003 0.000 0.302 111 V C -1.032 174.958 176.094 -0.174 0.000 1.035 111 V CA -0.348 61.816 62.300 -0.227 0.000 0.873 111 V CB 2.041 33.767 31.823 -0.163 0.000 0.992 111 V HN 0.945 nan 8.190 nan 0.000 0.428 112 D N 3.100 123.443 120.400 -0.096 0.000 2.336 112 D HA 0.494 5.136 4.640 0.003 0.000 0.248 112 D C -0.107 176.213 176.300 0.033 0.000 1.326 112 D CA 0.502 54.505 54.000 0.005 0.000 0.973 112 D CB 1.164 42.031 40.800 0.111 0.000 1.255 112 D HN 0.760 nan 8.370 nan 0.000 0.558 113 S N 1.576 117.275 115.700 -0.001 0.000 4.588 113 S HA -0.013 4.459 4.470 0.003 0.000 0.069 113 S C -0.380 174.235 174.600 0.025 0.000 0.926 113 S CA -0.363 57.831 58.200 -0.010 0.000 0.887 113 S CB -1.942 61.250 63.200 -0.013 0.000 0.422 113 S HN 0.403 nan 8.310 nan 0.000 0.808 114 I N 0.930 121.529 120.570 0.048 0.000 3.205 114 I HA 0.656 4.828 4.170 0.003 0.000 0.326 114 I C -0.864 175.314 176.117 0.102 0.000 1.417 114 I CA 1.192 62.535 61.300 0.071 0.000 0.929 114 I CB 0.741 38.767 38.000 0.043 0.000 1.220 114 I HN 1.373 nan 8.210 nan 0.000 0.461 115 T N 0.605 115.218 114.554 0.099 0.000 0.557 115 T HA 0.027 4.379 4.350 0.003 0.000 0.772 115 T C -0.112 174.674 174.700 0.144 0.000 0.992 115 T CA 0.141 62.306 62.100 0.108 0.000 4.067 115 T CB -2.009 66.927 68.868 0.112 0.000 2.297 115 T HN 1.931 nan 8.240 nan 0.000 0.397 116 A N 2.862 125.773 122.820 0.151 0.000 2.535 116 A HA 0.366 4.688 4.320 0.003 0.000 0.290 116 A C 1.453 179.131 177.584 0.155 0.000 1.270 116 A CA 0.918 53.075 52.037 0.200 0.000 0.937 116 A CB -0.503 18.665 19.000 0.279 0.000 1.096 116 A HN 1.447 nan 8.150 nan 0.000 0.534 117 H N 2.702 121.785 119.070 0.022 0.000 2.375 117 H HA -0.232 4.326 4.556 0.003 0.000 0.289 117 H C -0.271 174.899 175.328 -0.262 0.000 1.121 117 H CA 2.259 58.220 56.048 -0.146 0.000 1.207 117 H CB -0.346 29.262 29.762 -0.256 0.000 1.355 117 H HN 0.631 nan 8.280 nan 0.000 0.486 118 Y N -0.093 120.104 120.300 -0.173 0.000 2.403 118 Y HA 0.284 4.836 4.550 0.003 0.000 0.323 118 Y C 1.747 177.618 175.900 -0.048 0.000 1.226 118 Y CA -0.887 57.076 58.100 -0.228 0.000 1.235 118 Y CB 0.722 39.045 38.460 -0.228 0.000 1.248 118 Y HN -0.083 nan 8.280 nan 0.000 0.489 119 R N 1.557 122.155 120.500 0.164 0.000 2.409 119 R HA -0.308 4.034 4.340 0.003 0.000 0.215 119 R C 0.442 176.802 176.300 0.100 0.000 0.981 119 R CA 2.309 58.473 56.100 0.106 0.000 0.691 119 R CB -1.427 28.925 30.300 0.085 0.000 0.897 119 R HN 0.736 nan 8.270 nan 0.000 0.353 120 A N 0.615 123.521 122.820 0.143 0.000 3.066 120 A HA 0.244 4.566 4.320 0.003 0.000 0.194 120 A C -0.547 177.246 177.584 0.348 0.000 0.972 120 A CA -0.261 51.884 52.037 0.180 0.000 1.183 120 A CB 0.415 19.505 19.000 0.151 0.000 1.269 120 A HN 0.347 nan 8.150 nan 0.000 0.567 121 E N -0.309 120.068 120.200 0.296 0.000 2.409 121 E HA 0.430 4.782 4.350 0.003 0.000 0.280 121 E C -0.384 176.360 176.600 0.239 0.000 1.079 121 E CA 0.067 56.632 56.400 0.275 0.000 0.840 121 E CB 0.539 30.333 29.700 0.157 0.000 1.309 121 E HN 0.424 nan 8.360 nan 0.000 0.447 122 E N 0.342 120.652 120.200 0.182 0.000 1.845 122 E HA 0.031 4.383 4.350 0.003 0.000 0.211 122 E C -0.844 175.800 176.600 0.074 0.000 1.033 122 E CA -0.309 56.193 56.400 0.170 0.000 1.310 122 E CB -0.765 29.041 29.700 0.175 0.000 4.050 122 E HN 0.241 nan 8.360 nan 0.000 0.920 123 N N 2.655 121.377 118.700 0.038 0.000 2.383 123 N HA 0.049 4.791 4.740 0.003 0.000 0.295 123 N C -0.543 174.947 175.510 -0.033 0.000 1.281 123 N CA 0.213 53.254 53.050 -0.016 0.000 1.048 123 N CB 0.370 38.834 38.487 -0.038 0.000 1.455 123 N HN 0.179 nan 8.380 nan 0.000 0.488 124 R N 0.983 121.456 120.500 -0.046 0.000 2.457 124 R HA 0.272 4.614 4.340 0.003 0.000 0.284 124 R C 1.079 177.348 176.300 -0.051 0.000 1.024 124 R CA -0.438 55.635 56.100 -0.044 0.000 1.025 124 R CB 0.539 30.812 30.300 -0.045 0.000 1.063 124 R HN 0.437 nan 8.270 nan 0.000 0.493 125 S N 1.942 117.619 115.700 -0.039 0.000 2.383 125 S HA -0.134 4.338 4.470 0.003 0.000 0.229 125 S C 1.857 176.436 174.600 -0.035 0.000 1.030 125 S CA 1.066 59.247 58.200 -0.032 0.000 1.002 125 S CB -0.898 62.288 63.200 -0.024 0.000 0.829 125 S HN 0.764 nan 8.310 nan 0.000 0.467 126 G N 2.002 110.777 108.800 -0.041 0.000 2.433 126 G HA2 -0.079 3.883 3.960 0.003 0.000 0.216 126 G HA3 -0.079 3.883 3.960 0.003 0.000 0.216 126 G C 1.343 176.201 174.900 -0.069 0.000 1.186 126 G CA 1.063 46.136 45.100 -0.044 0.000 0.779 126 G HN 0.471 nan 8.290 nan 0.000 0.543 127 L N 1.292 122.446 121.223 -0.116 0.000 2.131 127 L HA -0.021 4.321 4.340 0.003 0.000 0.210 127 L C 2.800 179.607 176.870 -0.105 0.000 1.092 127 L CA 1.319 56.044 54.840 -0.192 0.000 0.759 127 L CB -0.500 41.362 42.059 -0.328 0.000 0.903 127 L HN 0.558 nan 8.230 nan 0.000 0.435 128 I N -3.445 117.087 120.570 -0.063 0.000 2.353 128 I HA -0.090 4.082 4.170 0.003 0.000 0.248 128 I C 2.381 178.489 176.117 -0.015 0.000 1.119 128 I CA 1.319 62.602 61.300 -0.029 0.000 1.417 128 I CB -0.678 37.309 38.000 -0.022 0.000 1.078 128 I HN 0.045 nan 8.210 nan 0.000 0.421 129 A N 0.943 123.753 122.820 -0.018 0.000 2.015 129 A HA -0.189 4.133 4.320 0.003 0.000 0.219 129 A C 2.414 179.993 177.584 -0.009 0.000 1.163 129 A CA 1.665 53.697 52.037 -0.008 0.000 0.646 129 A CB -0.712 18.284 19.000 -0.007 0.000 0.806 129 A HN 0.681 nan 8.150 nan 0.000 0.448 130 E N -0.466 119.724 120.200 -0.017 0.000 2.158 130 E HA -0.081 4.271 4.350 0.003 0.000 0.191 130 E C 1.729 178.342 176.600 0.021 0.000 0.982 130 E CA 0.396 56.797 56.400 0.000 0.000 0.823 130 E CB -0.084 29.605 29.700 -0.017 0.000 0.766 130 E HN 0.430 nan 8.360 nan 0.000 0.468 131 L N 0.966 122.201 121.223 0.020 0.000 2.141 131 L HA -0.105 4.237 4.340 0.003 0.000 0.209 131 L C 2.308 179.170 176.870 -0.012 0.000 1.094 131 L CA 1.321 56.181 54.840 0.033 0.000 0.763 131 L CB -0.788 41.291 42.059 0.033 0.000 0.908 131 L HN 0.189 nan 8.230 nan 0.000 0.437 132 S N -0.285 115.404 115.700 -0.017 0.000 2.348 132 S HA -0.149 4.323 4.470 0.003 0.000 0.221 132 S C 1.909 176.457 174.600 -0.088 0.000 1.033 132 S CA 0.952 59.132 58.200 -0.034 0.000 1.010 132 S CB -0.189 63.005 63.200 -0.009 0.000 0.891 132 S HN 0.431 nan 8.310 nan 0.000 0.442 133 R N 1.188 121.643 120.500 -0.075 0.000 2.081 133 R HA -0.076 4.266 4.340 0.003 0.000 0.235 133 R C 2.558 178.731 176.300 -0.212 0.000 1.131 133 R CA 1.281 57.308 56.100 -0.122 0.000 0.960 133 R CB -0.393 29.881 30.300 -0.044 0.000 0.856 133 R HN 0.540 nan 8.270 nan 0.000 0.436 134 Q N 0.510 120.230 119.800 -0.132 0.000 2.083 134 Q HA -0.038 4.304 4.340 0.003 0.000 0.198 134 Q C 2.285 178.160 176.000 -0.209 0.000 0.969 134 Q CA 0.999 56.714 55.803 -0.147 0.000 0.838 134 Q CB 0.008 28.714 28.738 -0.053 0.000 0.900 134 Q HN 0.336 nan 8.270 nan 0.000 0.436 135 L N 0.487 121.607 121.223 -0.172 0.000 2.201 135 L HA -0.197 4.145 4.340 0.003 0.000 0.212 135 L C 2.584 179.285 176.870 -0.282 0.000 1.105 135 L CA 1.001 55.736 54.840 -0.174 0.000 0.775 135 L CB -0.308 41.690 42.059 -0.102 0.000 0.913 135 L HN 0.344 nan 8.230 nan 0.000 0.440 136 Q N -0.117 119.444 119.800 -0.399 0.000 2.123 136 Q HA -0.141 4.201 4.340 0.003 0.000 0.199 136 Q C 2.227 177.431 176.000 -1.327 0.000 0.966 136 Q CA 1.265 56.661 55.803 -0.678 0.000 0.845 136 Q CB 0.233 28.630 28.738 -0.568 0.000 0.907 136 Q HN 0.341 nan 8.270 nan 0.000 0.439 137 V N 1.174 120.410 119.914 -1.129 0.000 2.358 137 V HA -0.262 3.860 4.120 0.003 0.000 0.246 137 V C 2.333 178.177 176.094 -0.416 0.000 1.047 137 V CA 1.340 63.075 62.300 -0.943 0.000 1.035 137 V CB -0.469 31.088 31.823 -0.442 0.000 0.658 137 V HN 0.382 nan 8.190 nan 0.000 0.452 138 L N -0.800 120.225 121.223 -0.329 0.000 2.046 138 L HA -0.197 4.144 4.340 0.003 0.000 0.208 138 L C 2.445 179.233 176.870 -0.136 0.000 1.077 138 L CA 1.420 56.147 54.840 -0.189 0.000 0.747 138 L CB -0.469 41.487 42.059 -0.171 0.000 0.896 138 L HN 0.320 nan 8.230 nan 0.000 0.432 139 L N -1.069 120.036 121.223 -0.198 0.000 2.056 139 L HA -0.224 4.118 4.340 0.003 0.000 0.207 139 L C 2.578 179.470 176.870 0.037 0.000 1.078 139 L CA 1.592 56.375 54.840 -0.095 0.000 0.749 139 L CB -0.382 41.601 42.059 -0.127 0.000 0.901 139 L HN 0.435 nan 8.230 nan 0.000 0.433 140 W N 0.374 121.664 121.300 -0.017 0.000 2.335 140 W HA -0.201 4.461 4.660 0.003 0.000 0.311 140 W C 2.480 178.987 176.519 -0.020 0.000 1.213 140 W CA 0.589 57.919 57.345 -0.026 0.000 1.274 140 W CB -1.153 28.288 29.460 -0.031 0.000 1.148 140 W HN 0.135 nan 8.180 nan 0.000 0.498 141 I N 0.400 121.100 120.570 0.216 0.000 2.208 141 I HA -0.320 3.852 4.170 0.003 0.000 0.245 141 I C 2.582 178.836 176.117 0.229 0.000 1.097 141 I CA 1.681 63.120 61.300 0.232 0.000 1.363 141 I CB -0.980 37.089 38.000 0.116 0.000 1.051 141 I HN -0.139 nan 8.210 nan 0.000 0.413 142 A N 0.888 123.775 122.820 0.112 0.000 1.877 142 A HA -0.216 4.106 4.320 0.003 0.000 0.216 142 A C 2.408 180.042 177.584 0.083 0.000 1.186 142 A CA 1.621 53.707 52.037 0.082 0.000 0.620 142 A CB -0.570 18.453 19.000 0.037 0.000 0.822 142 A HN 0.313 nan 8.150 nan 0.000 0.443 143 R N -0.957 119.587 120.500 0.074 0.000 2.066 143 R HA -0.086 4.256 4.340 0.003 0.000 0.232 143 R C 2.267 178.567 176.300 0.000 0.000 1.131 143 R CA 1.533 57.663 56.100 0.050 0.000 0.955 143 R CB -0.263 30.080 30.300 0.072 0.000 0.851 143 R HN 0.280 nan 8.270 nan 0.000 0.432 144 K N -0.059 120.315 120.400 -0.042 0.000 2.103 144 K HA -0.139 4.182 4.320 0.003 0.000 0.207 144 K C 1.340 177.720 176.600 -0.366 0.000 1.048 144 K CA 1.660 57.807 56.287 -0.233 0.000 0.930 144 K CB -0.112 32.180 32.500 -0.347 0.000 0.716 144 K HN 0.374 nan 8.250 nan 0.000 0.444 145 H N -0.893 118.185 119.070 0.013 0.000 2.586 145 H HA 0.273 4.831 4.556 0.002 0.000 0.273 145 H C -0.370 174.971 175.328 0.022 0.000 0.997 145 H CA -0.084 55.971 56.048 0.011 0.000 1.177 145 H CB 0.350 30.111 29.762 -0.003 0.000 1.471 145 H HN 0.106 nan 8.280 nan 0.000 0.538 146 N N 0.937 119.693 118.700 0.094 0.000 2.738 146 N HA -0.158 4.584 4.740 0.003 0.000 0.249 146 N C -0.798 174.765 175.510 0.090 0.000 1.047 146 N CA 1.238 54.334 53.050 0.077 0.000 0.707 146 N CB -1.458 37.065 38.487 0.059 0.000 0.937 146 N HN 0.651 nan 8.380 nan 0.000 0.545 147 I N -4.515 116.111 120.570 0.093 0.000 2.865 147 I HA 0.748 4.920 4.170 0.003 0.000 0.302 147 I C -2.819 173.328 176.117 0.049 0.000 1.140 147 I CA -2.489 58.854 61.300 0.072 0.000 1.021 147 I CB 2.939 40.979 38.000 0.067 0.000 1.233 147 I HN -0.310 nan 8.210 nan 0.000 0.427 148 P HA 0.313 nan 4.420 nan 0.000 0.277 148 P C -1.026 176.243 177.300 -0.053 0.000 1.240 148 P CA -0.349 62.759 63.100 0.014 0.000 0.798 148 P CB 1.232 32.948 31.700 0.027 0.000 0.979 149 V N 3.829 123.703 119.914 -0.066 0.000 2.483 149 V HA 0.366 4.488 4.120 0.003 0.000 0.297 149 V C 0.059 176.070 176.094 -0.139 0.000 1.027 149 V CA -0.442 61.792 62.300 -0.111 0.000 0.855 149 V CB 1.432 33.201 31.823 -0.089 0.000 0.995 149 V HN 0.394 nan 8.190 nan 0.000 0.424 150 I N 5.071 125.510 120.570 -0.219 0.000 2.321 150 I HA 0.402 4.574 4.170 0.003 0.000 0.291 150 I C -0.457 175.565 176.117 -0.160 0.000 0.998 150 I CA -0.686 60.477 61.300 -0.229 0.000 1.227 150 I CB 1.833 39.590 38.000 -0.405 0.000 1.368 150 I HN 0.278 nan 8.210 nan 0.000 0.466 151 V N 7.818 127.684 119.914 -0.079 0.000 2.311 151 V HA 0.367 4.489 4.120 0.003 0.000 0.275 151 V C 0.319 176.405 176.094 -0.014 0.000 1.022 151 V CA -0.436 61.829 62.300 -0.059 0.000 0.830 151 V CB 0.942 32.742 31.823 -0.038 0.000 1.012 151 V HN 0.497 nan 8.190 nan 0.000 0.452 152 I N 5.109 125.661 120.570 -0.029 0.000 2.428 152 I HA 0.388 4.559 4.170 0.003 0.000 0.289 152 I C 0.115 176.251 176.117 0.032 0.000 1.019 152 I CA 0.183 61.493 61.300 0.017 0.000 1.351 152 I CB 1.120 39.127 38.000 0.011 0.000 1.412 152 I HN 0.687 nan 8.210 nan 0.000 0.513 153 N N 3.499 122.239 118.700 0.067 0.000 2.708 153 N HA 0.227 4.969 4.740 0.003 0.000 0.257 153 N C -0.273 175.264 175.510 0.046 0.000 1.373 153 N CA -0.720 52.356 53.050 0.044 0.000 0.843 153 N CB 1.640 40.139 38.487 0.019 0.000 1.503 153 N HN 0.415 nan 8.380 nan 0.000 0.504 154 Q N 0.019 119.802 119.800 -0.028 0.000 1.669 154 Q HA 0.266 4.608 4.340 0.003 0.000 0.410 154 Q C 0.581 176.579 176.000 -0.004 0.000 0.936 154 Q CA 1.137 56.875 55.803 -0.108 0.000 0.895 154 Q CB -0.081 28.525 28.738 -0.220 0.000 0.941 154 Q HN 0.551 nan 8.270 nan 0.000 0.409 155 V N -3.040 116.823 119.914 -0.084 0.000 3.446 155 V HA 0.156 4.277 4.120 0.003 0.000 0.315 155 V C -0.893 175.144 176.094 -0.095 0.000 1.645 155 V CA -0.654 61.618 62.300 -0.047 0.000 0.937 155 V CB -0.295 31.505 31.823 -0.039 0.000 0.999 155 V HN 0.677 nan 8.190 nan 0.000 0.484 156 H N 0.801 119.909 119.070 0.062 0.000 3.211 156 H HA 0.270 4.828 4.556 0.003 0.000 0.246 156 H C -0.707 174.780 175.328 0.266 0.000 0.802 156 H CA 0.690 56.803 56.048 0.108 0.000 1.421 156 H CB -0.732 29.090 29.762 0.099 0.000 1.432 156 H HN 0.784 nan 8.280 nan 0.000 0.503 157 F N 2.080 122.085 119.950 0.092 0.000 2.810 157 F HA 0.006 4.535 4.527 0.003 0.000 0.430 157 F C -1.097 174.706 175.800 0.006 0.000 0.933 157 F CA -0.520 57.516 58.000 0.060 0.000 1.062 157 F CB 0.145 39.177 39.000 0.053 0.000 2.481 157 F HN 0.650 nan 8.300 nan 0.000 0.422 158 D N -1.334 119.080 120.400 0.023 0.000 2.895 158 D HA 0.373 5.015 4.640 0.003 0.000 0.320 158 D C 0.549 176.805 176.300 -0.074 0.000 1.249 158 D CA 0.764 54.728 54.000 -0.060 0.000 0.997 158 D CB 1.662 42.422 40.800 -0.068 0.000 1.430 158 D HN 0.128 nan 8.370 nan 0.000 0.558 159 S N 0.701 116.345 115.700 -0.092 0.000 4.077 159 S HA -0.465 4.007 4.470 0.003 0.000 0.529 159 S C 1.043 175.602 174.600 -0.069 0.000 1.462 159 S CA 2.959 61.106 58.200 -0.088 0.000 3.796 159 S CB -0.958 62.190 63.200 -0.086 0.000 1.681 159 S HN 0.803 nan 8.310 nan 0.000 0.458 160 R N 0.765 121.230 120.500 -0.058 0.000 4.010 160 R HA -0.159 4.183 4.340 0.003 0.000 0.409 160 R C 0.934 177.211 176.300 -0.037 0.000 1.120 160 R CA 1.586 57.654 56.100 -0.053 0.000 1.244 160 R CB -2.991 27.261 30.300 -0.080 0.000 1.799 160 R HN 1.210 nan 8.270 nan 0.000 0.559 161 T N -2.228 112.307 114.554 -0.032 0.000 3.393 161 T HA 0.321 4.673 4.350 0.003 0.000 0.248 161 T C 0.424 175.116 174.700 -0.013 0.000 0.992 161 T CA 0.364 62.453 62.100 -0.019 0.000 0.929 161 T CB 0.367 69.228 68.868 -0.013 0.000 1.065 161 T HN 0.331 nan 8.240 nan 0.000 0.597 162 E N -1.298 118.894 120.200 -0.014 0.000 4.756 162 E HA -0.165 4.187 4.350 0.003 0.000 0.242 162 E C -0.310 176.287 176.600 -0.005 0.000 0.834 162 E CA 1.595 57.990 56.400 -0.008 0.000 2.024 162 E CB -1.592 28.105 29.700 -0.004 0.000 1.768 162 E HN 0.578 nan 8.360 nan 0.000 0.481 163 M N 1.164 120.760 119.600 -0.007 0.000 2.055 163 M HA 0.308 4.790 4.480 0.003 0.000 0.347 163 M C -0.690 175.604 176.300 -0.009 0.000 1.123 163 M CA 0.265 55.563 55.300 -0.004 0.000 1.035 163 M CB 1.324 33.923 32.600 -0.002 0.000 1.484 163 M HN -0.105 nan 8.290 nan 0.000 0.428 164 T N 2.931 117.488 114.554 0.004 0.000 2.747 164 T HA 0.253 4.605 4.350 0.003 0.000 0.301 164 T C 1.190 175.901 174.700 0.018 0.000 0.952 164 T CA -0.699 61.407 62.100 0.009 0.000 0.983 164 T CB 0.591 69.480 68.868 0.035 0.000 0.930 164 T HN 0.557 nan 8.240 nan 0.000 0.494 165 K N 2.573 122.972 120.400 -0.002 0.000 2.362 165 K HA -0.040 4.282 4.320 0.003 0.000 0.200 165 K C -0.971 175.682 176.600 0.089 0.000 1.046 165 K CA 0.749 57.048 56.287 0.021 0.000 0.952 165 K CB -0.537 31.957 32.500 -0.010 0.000 0.753 165 K HN 0.415 nan 8.250 nan 0.000 0.466 166 P HA -0.103 nan 4.420 nan 0.000 0.210 166 P C 0.058 177.292 177.300 -0.109 0.000 1.192 166 P CA 0.914 64.058 63.100 0.073 0.000 0.913 166 P CB 0.250 32.084 31.700 0.223 0.000 0.774 167 V N -0.147 119.511 119.914 -0.427 0.000 2.270 167 V HA 0.671 4.793 4.120 0.003 0.000 0.263 167 V C -0.151 175.685 176.094 -0.430 0.000 1.066 167 V CA -0.326 61.623 62.300 -0.585 0.000 0.857 167 V CB -0.353 30.861 31.823 -1.015 0.000 1.099 167 V HN 0.239 nan 8.190 nan 0.000 0.476 168 A N 3.683 126.357 122.820 -0.244 0.000 2.472 168 A HA 0.644 4.966 4.320 0.003 0.000 0.312 168 A C -0.381 177.071 177.584 -0.220 0.000 1.023 168 A CA 0.045 51.966 52.037 -0.193 0.000 0.938 168 A CB 1.154 20.094 19.000 -0.100 0.000 1.176 168 A HN 0.585 nan 8.150 nan 0.000 0.366 169 E N 1.038 121.017 120.200 -0.369 0.000 2.253 169 E HA -0.051 4.301 4.350 0.003 0.000 0.278 169 E C -0.195 175.716 176.600 -1.148 0.000 1.333 169 E CA 0.236 56.304 56.400 -0.555 0.000 2.159 169 E CB -0.538 28.988 29.700 -0.291 0.000 2.021 169 E HN 0.971 nan 8.360 nan 0.000 1.160 170 Q N 1.669 121.081 119.800 -0.647 0.000 2.432 170 Q HA 0.131 4.473 4.340 0.003 0.000 0.264 170 Q C 0.228 176.072 176.000 -0.260 0.000 1.035 170 Q CA 1.557 57.119 55.803 -0.401 0.000 0.908 170 Q CB 0.587 29.259 28.738 -0.109 0.000 1.280 170 Q HN 0.588 nan 8.270 nan 0.000 0.455 171 T N 2.617 117.203 114.554 0.052 0.000 11.712 171 T HA -0.340 4.012 4.350 0.003 0.000 0.372 171 T C 1.321 176.027 174.700 0.010 0.000 1.500 171 T CA 1.887 64.036 62.100 0.081 0.000 2.132 171 T CB -1.426 67.457 68.868 0.025 0.000 2.531 171 T HN 0.779 nan 8.240 nan 0.000 0.620 172 L N 2.279 123.476 121.223 -0.044 0.000 2.021 172 L HA -0.155 4.187 4.340 0.003 0.000 0.215 172 L C 2.595 179.415 176.870 -0.083 0.000 1.074 172 L CA 3.168 57.976 54.840 -0.054 0.000 0.760 172 L CB -1.948 40.075 42.059 -0.061 0.000 0.889 172 L HN 0.707 nan 8.230 nan 0.000 0.433 173 G N -1.187 107.509 108.800 -0.173 0.000 2.453 173 G HA2 -0.322 3.640 3.960 0.003 0.000 0.215 173 G HA3 -0.322 3.640 3.960 0.003 0.000 0.215 173 G C 1.446 176.267 174.900 -0.132 0.000 1.201 173 G CA 0.998 45.972 45.100 -0.211 0.000 0.784 173 G HN 0.517 nan 8.290 nan 0.000 0.545 174 Y N 0.912 121.199 120.300 -0.022 0.000 2.069 174 Y HA -0.231 4.321 4.550 0.003 0.000 0.278 174 Y C 3.249 179.138 175.900 -0.018 0.000 1.175 174 Y CA 1.451 59.541 58.100 -0.016 0.000 1.134 174 Y CB -0.070 38.380 38.460 -0.016 0.000 0.965 174 Y HN -0.000 nan 8.280 nan 0.000 0.498 175 R N -0.182 120.397 120.500 0.132 0.000 2.127 175 R HA -0.115 4.227 4.340 0.003 0.000 0.238 175 R C 0.604 176.921 176.300 0.029 0.000 1.134 175 R CA 0.808 56.941 56.100 0.054 0.000 0.975 175 R CB -1.416 28.889 30.300 0.008 0.000 0.865 175 R HN 0.247 nan 8.270 nan 0.000 0.447 176 C N 2.644 121.956 119.300 0.021 0.000 2.428 176 C HA 0.199 4.661 4.460 0.003 0.000 0.362 176 C C 1.565 176.568 174.990 0.021 0.000 1.114 176 C CA -0.608 58.419 59.018 0.014 0.000 1.473 176 C CB -0.781 26.964 27.740 0.008 0.000 2.003 176 C HN 0.338 nan 8.230 nan 0.000 0.526 177 K N 0.453 120.860 120.400 0.012 0.000 2.211 177 K HA -0.051 4.271 4.320 0.003 0.000 0.203 177 K C -0.148 176.428 176.600 -0.040 0.000 1.050 177 K CA 0.888 57.173 56.287 -0.003 0.000 0.945 177 K CB 0.113 32.605 32.500 -0.012 0.000 0.732 177 K HN 0.627 nan 8.250 nan 0.000 0.451 178 D N 0.171 120.549 120.400 -0.037 0.000 2.505 178 D HA 0.386 5.028 4.640 0.003 0.000 0.249 178 D C -0.669 175.661 176.300 0.051 0.000 1.082 178 D CA -0.286 53.692 54.000 -0.036 0.000 0.839 178 D CB 1.687 42.428 40.800 -0.099 0.000 1.317 178 D HN -0.072 nan 8.370 nan 0.000 0.497 179 I N 2.149 122.766 120.570 0.077 0.000 2.499 179 I HA 0.297 4.469 4.170 0.003 0.000 0.288 179 I C -1.195 174.982 176.117 0.101 0.000 1.048 179 I CA -0.915 60.459 61.300 0.123 0.000 1.062 179 I CB 2.053 40.139 38.000 0.144 0.000 1.238 179 I HN 0.014 nan 8.210 nan 0.000 0.426 180 L N 6.819 128.094 121.223 0.086 0.000 2.333 180 L HA 0.520 4.862 4.340 0.003 0.000 0.280 180 L C -0.269 176.484 176.870 -0.195 0.000 1.004 180 L CA -0.243 54.584 54.840 -0.022 0.000 0.820 180 L CB 1.543 43.597 42.059 -0.009 0.000 1.247 180 L HN 0.531 nan 8.230 nan 0.000 0.416 181 R N 5.030 125.345 120.500 -0.309 0.000 2.460 181 R HA 0.647 4.989 4.340 0.003 0.000 0.303 181 R C -1.603 174.503 176.300 -0.323 0.000 0.968 181 R CA -0.654 55.058 56.100 -0.648 0.000 0.889 181 R CB 0.951 30.942 30.300 -0.514 0.000 1.123 181 R HN 0.648 nan 8.270 nan 0.000 0.455 182 L N 4.269 125.314 121.223 -0.297 0.000 2.313 182 L HA 0.449 4.791 4.340 0.003 0.000 0.283 182 L C -0.610 176.198 176.870 -0.103 0.000 1.013 182 L CA -0.812 53.975 54.840 -0.089 0.000 0.816 182 L CB 1.903 43.985 42.059 0.038 0.000 1.236 182 L HN 0.557 nan 8.230 nan 0.000 0.419 183 D N 2.534 122.875 120.400 -0.097 0.000 2.433 183 D HA 0.378 5.020 4.640 0.003 0.000 0.236 183 D C -0.605 175.635 176.300 -0.100 0.000 1.026 183 D CA -0.630 53.319 54.000 -0.086 0.000 0.884 183 D CB 2.635 43.388 40.800 -0.078 0.000 1.384 183 D HN 0.305 nan 8.370 nan 0.000 0.477 184 K N 0.977 121.338 120.400 -0.064 0.000 2.172 184 K HA 0.404 4.726 4.320 0.003 0.000 0.276 184 K C -0.551 176.020 176.600 -0.048 0.000 1.013 184 K CA -0.750 55.499 56.287 -0.063 0.000 0.913 184 K CB 1.265 33.748 32.500 -0.028 0.000 1.055 184 K HN 0.060 nan 8.250 nan 0.000 0.461 185 L N 4.110 125.301 121.223 -0.054 0.000 2.344 185 L HA 0.306 4.648 4.340 0.003 0.000 0.272 185 L C -1.744 175.112 176.870 -0.022 0.000 1.035 185 L CA -2.309 52.517 54.840 -0.022 0.000 0.807 185 L CB 0.870 42.926 42.059 -0.005 0.000 1.237 185 L HN 0.524 nan 8.230 nan 0.000 0.442 186 P HA 0.062 nan 4.420 nan 0.000 0.261 186 P C -0.659 176.632 177.300 -0.015 0.000 1.650 186 P CA 0.021 63.114 63.100 -0.011 0.000 0.846 186 P CB 0.143 31.839 31.700 -0.007 0.000 1.758 187 K N 1.004 121.392 120.400 -0.020 0.000 2.468 187 K HA 0.498 4.820 4.320 0.003 0.000 0.252 187 K C -2.813 173.775 176.600 -0.020 0.000 0.932 187 K CA -2.609 53.666 56.287 -0.021 0.000 0.794 187 K CB 0.974 33.458 32.500 -0.026 0.000 1.241 187 K HN -0.210 nan 8.250 nan 0.000 0.428 188 P HA 0.004 nan 4.420 nan 0.000 0.253 188 P C 0.333 177.627 177.300 -0.009 0.000 1.159 188 P CA 1.256 64.351 63.100 -0.008 0.000 0.779 188 P CB 0.292 31.990 31.700 -0.004 0.000 0.745 189 G N 2.240 111.035 108.800 -0.010 0.000 2.168 189 G HA2 -0.283 3.679 3.960 0.003 0.000 0.263 189 G HA3 -0.283 3.679 3.960 0.003 0.000 0.263 189 G C -0.066 174.805 174.900 -0.048 0.000 0.977 189 G CA -0.200 44.895 45.100 -0.009 0.000 0.659 189 G HN 0.571 nan 8.290 nan 0.000 0.533 190 L N 1.182 122.364 121.223 -0.069 0.000 2.290 190 L HA 0.791 5.133 4.340 0.003 0.000 0.284 190 L C 0.376 177.125 176.870 -0.201 0.000 1.078 190 L CA -0.641 54.134 54.840 -0.109 0.000 0.815 190 L CB 0.537 42.559 42.059 -0.061 0.000 1.162 190 L HN 0.211 nan 8.230 nan 0.000 0.435 191 R N 3.570 123.816 120.500 -0.422 0.000 2.855 191 R HA 0.758 5.100 4.340 0.003 0.000 0.266 191 R C -1.655 174.241 176.300 -0.673 0.000 1.034 191 R CA -0.904 54.803 56.100 -0.655 0.000 0.944 191 R CB 1.927 31.493 30.300 -1.224 0.000 1.219 191 R HN 0.419 nan 8.270 nan 0.000 0.474 192 V N 0.097 119.717 119.914 -0.491 0.000 2.733 192 V HA 0.748 4.870 4.120 0.003 0.000 0.306 192 V C -1.277 174.713 176.094 -0.174 0.000 1.084 192 V CA -0.567 61.493 62.300 -0.400 0.000 0.905 192 V CB 1.901 33.407 31.823 -0.527 0.000 1.010 192 V HN 0.930 nan 8.190 nan 0.000 0.424 193 A N 5.697 128.504 122.820 -0.022 0.000 2.312 193 A HA 0.872 5.194 4.320 0.003 0.000 0.326 193 A C -0.911 176.607 177.584 -0.110 0.000 1.172 193 A CA -0.533 51.514 52.037 0.016 0.000 0.821 193 A CB 1.659 20.720 19.000 0.101 0.000 1.166 193 A HN 1.129 nan 8.150 nan 0.000 0.493 194 V N 3.086 122.931 119.914 -0.115 0.000 2.409 194 V HA 0.250 4.372 4.120 0.003 0.000 0.291 194 V C -0.390 175.653 176.094 -0.084 0.000 1.020 194 V CA -0.525 61.709 62.300 -0.109 0.000 0.848 194 V CB 1.313 33.080 31.823 -0.094 0.000 0.990 194 V HN 0.783 nan 8.190 nan 0.000 0.430 195 L N 5.201 126.376 121.223 -0.080 0.000 2.462 195 L HA 0.293 4.635 4.340 0.003 0.000 0.283 195 L C 1.332 178.190 176.870 -0.020 0.000 1.166 195 L CA 0.787 55.592 54.840 -0.059 0.000 0.964 195 L CB -0.183 41.814 42.059 -0.104 0.000 1.294 195 L HN 0.709 nan 8.230 nan 0.000 0.449 196 E N 3.502 123.710 120.200 0.014 0.000 2.158 196 E HA -0.008 4.344 4.350 0.003 0.000 0.191 196 E C 0.442 177.073 176.600 0.052 0.000 0.982 196 E CA 0.407 56.833 56.400 0.042 0.000 0.823 196 E CB 0.445 30.198 29.700 0.089 0.000 0.766 196 E HN 0.479 nan 8.360 nan 0.000 0.468 197 R N 0.082 120.621 120.500 0.064 0.000 2.584 197 R HA 0.251 4.593 4.340 0.003 0.000 0.276 197 R C -1.677 174.681 176.300 0.097 0.000 1.046 197 R CA -0.367 55.773 56.100 0.067 0.000 0.906 197 R CB 1.680 32.012 30.300 0.054 0.000 1.215 197 R HN 0.042 nan 8.270 nan 0.000 0.449 198 H N 2.482 121.528 119.070 -0.040 0.000 3.079 198 H HA 0.216 4.774 4.556 0.003 0.000 0.356 198 H C -0.080 175.220 175.328 -0.047 0.000 1.221 198 H CA -0.431 55.565 56.048 -0.087 0.000 1.185 198 H CB 1.879 31.526 29.762 -0.193 0.000 1.882 198 H HN 0.652 nan 8.280 nan 0.000 0.543 199 R N 1.569 121.938 120.500 -0.218 0.000 2.096 199 R HA -0.103 4.239 4.340 0.003 0.000 0.235 199 R C 1.287 177.756 176.300 0.282 0.000 1.127 199 R CA 2.637 58.767 56.100 0.050 0.000 0.968 199 R CB 0.059 30.393 30.300 0.057 0.000 0.861 199 R HN 0.448 nan 8.270 nan 0.000 0.440 200 F N -2.498 117.636 119.950 0.308 0.000 2.754 200 F HA 0.409 4.937 4.527 0.003 0.000 0.316 200 F C 0.312 176.195 175.800 0.139 0.000 0.959 200 F CA -0.815 57.304 58.000 0.199 0.000 1.148 200 F CB 0.016 39.096 39.000 0.135 0.000 0.951 200 F HN -0.370 nan 8.300 nan 0.000 0.625 201 R N 2.751 123.004 120.500 -0.412 0.000 2.643 201 R HA 0.257 4.599 4.340 0.003 0.000 0.270 201 R C -2.419 173.762 176.300 -0.198 0.000 1.061 201 R CA -1.449 54.376 56.100 -0.459 0.000 1.107 201 R CB -0.295 29.408 30.300 -0.995 0.000 0.999 201 R HN 0.002 nan 8.270 nan 0.000 0.460 202 P HA -0.009 nan 4.420 nan 0.000 0.267 202 P C -0.651 176.603 177.300 -0.076 0.000 1.209 202 P CA 0.418 63.481 63.100 -0.062 0.000 0.763 202 P CB 0.485 32.158 31.700 -0.044 0.000 0.816 203 E N 1.428 121.608 120.200 -0.034 0.000 2.318 203 E HA 0.425 4.777 4.350 0.003 0.000 0.265 203 E C 1.142 177.728 176.600 -0.024 0.000 1.069 203 E CA -0.213 56.172 56.400 -0.024 0.000 0.893 203 E CB 0.384 30.089 29.700 0.008 0.000 1.076 203 E HN 0.652 nan 8.360 nan 0.000 0.414 204 G N 0.566 109.350 108.800 -0.025 0.000 2.217 204 G HA2 -0.248 3.714 3.960 0.003 0.000 0.246 204 G HA3 -0.248 3.714 3.960 0.003 0.000 0.246 204 G C -0.001 174.875 174.900 -0.039 0.000 0.990 204 G CA -0.188 44.898 45.100 -0.024 0.000 0.627 204 G HN 0.264 nan 8.290 nan 0.000 0.522 205 L N 0.615 121.806 121.223 -0.055 0.000 2.464 205 L HA 0.787 5.129 4.340 0.003 0.000 0.264 205 L C 0.957 177.772 176.870 -0.092 0.000 1.199 205 L CA 0.504 55.305 54.840 -0.065 0.000 0.818 205 L CB 0.954 42.969 42.059 -0.073 0.000 1.102 205 L HN 0.351 nan 8.230 nan 0.000 0.473 206 M N 1.267 120.802 119.600 -0.108 0.000 2.690 206 M HA 0.780 5.262 4.480 0.003 0.000 0.302 206 M C -0.948 175.239 176.300 -0.189 0.000 1.234 206 M CA -0.639 54.548 55.300 -0.188 0.000 0.853 206 M CB 2.290 34.708 32.600 -0.303 0.000 1.748 206 M HN 0.542 nan 8.290 nan 0.000 0.469 207 A N 1.167 123.844 122.820 -0.238 0.000 2.402 207 A HA 0.752 5.074 4.320 0.003 0.000 0.291 207 A C -1.996 175.515 177.584 -0.122 0.000 1.051 207 A CA -0.515 51.459 52.037 -0.106 0.000 0.716 207 A CB 0.645 19.630 19.000 -0.026 0.000 1.223 207 A HN 0.726 nan 8.150 nan 0.000 0.425 208 Y N 1.346 121.704 120.300 0.097 0.000 2.320 208 Y HA 0.649 5.201 4.550 0.003 0.000 0.324 208 Y C 0.170 176.178 175.900 0.180 0.000 1.190 208 Y CA 0.160 58.289 58.100 0.049 0.000 1.215 208 Y CB 1.188 39.640 38.460 -0.013 0.000 1.221 208 Y HN 0.741 nan 8.280 nan 0.000 0.486 209 F N -0.781 119.247 119.950 0.130 0.000 2.741 209 F HA 0.805 5.334 4.527 0.004 0.000 0.313 209 F C -1.689 174.152 175.800 0.068 0.000 1.153 209 F CA -1.878 56.167 58.000 0.076 0.000 0.931 209 F CB 1.527 40.548 39.000 0.036 0.000 1.335 209 F HN 0.397 nan 8.300 nan 0.000 0.460 210 R N 1.314 121.964 120.500 0.250 0.000 2.686 210 R HA 0.754 5.096 4.340 0.003 0.000 0.283 210 R C -1.743 174.685 176.300 0.214 0.000 0.978 210 R CA -0.935 55.235 56.100 0.116 0.000 0.897 210 R CB 2.304 32.642 30.300 0.064 0.000 1.192 210 R HN 0.769 nan 8.270 nan 0.000 0.457 211 I N 3.300 123.961 120.570 0.152 0.000 2.322 211 I HA 0.152 4.324 4.170 0.003 0.000 0.292 211 I C 0.499 176.667 176.117 0.084 0.000 1.060 211 I CA -0.082 61.306 61.300 0.147 0.000 1.309 211 I CB 1.030 39.105 38.000 0.125 0.000 1.415 211 I HN 0.849 nan 8.210 nan 0.000 0.492 212 T N 0.650 115.249 114.554 0.076 0.000 2.762 212 T HA 0.362 4.714 4.350 0.003 0.000 0.272 212 T C 0.833 175.551 174.700 0.030 0.000 0.982 212 T CA -0.616 61.511 62.100 0.046 0.000 1.013 212 T CB 1.592 70.486 68.868 0.044 0.000 1.309 212 T HN 0.421 nan 8.240 nan 0.000 0.572 213 E N -0.049 120.161 120.200 0.017 0.000 2.110 213 E HA -0.006 4.346 4.350 0.003 0.000 0.193 213 E C 2.218 178.820 176.600 0.003 0.000 0.988 213 E CA 1.089 57.491 56.400 0.004 0.000 0.804 213 E CB -0.194 29.505 29.700 -0.001 0.000 0.745 213 E HN 0.492 nan 8.360 nan 0.000 0.458 214 R N -0.639 119.869 120.500 0.013 0.000 2.316 214 R HA 0.101 4.443 4.340 0.003 0.000 0.202 214 R C 1.095 177.406 176.300 0.020 0.000 1.029 214 R CA 0.544 56.653 56.100 0.014 0.000 1.018 214 R CB 0.210 30.523 30.300 0.021 0.000 0.888 214 R HN 0.269 nan 8.270 nan 0.000 0.471 215 G N 0.748 109.564 108.800 0.027 0.000 2.680 215 G HA2 -0.187 3.775 3.960 0.003 0.000 0.222 215 G HA3 -0.187 3.775 3.960 0.003 0.000 0.222 215 G C -0.801 174.139 174.900 0.065 0.000 1.460 215 G CA -0.620 44.502 45.100 0.036 0.000 1.275 215 G HN 0.034 nan 8.290 nan 0.000 0.506 216 I N 2.545 123.151 120.570 0.059 0.000 2.436 216 I HA 0.616 4.788 4.170 0.003 0.000 0.289 216 I C -0.143 176.021 176.117 0.078 0.000 1.010 216 I CA -0.416 60.932 61.300 0.080 0.000 1.098 216 I CB 1.190 39.157 38.000 -0.054 0.000 1.266 216 I HN 0.613 nan 8.210 nan 0.000 0.434 217 E N 3.790 124.073 120.200 0.138 0.000 2.369 217 E HA 0.340 4.692 4.350 0.003 0.000 0.270 217 E C -1.166 175.526 176.600 0.153 0.000 0.909 217 E CA -0.905 55.561 56.400 0.111 0.000 0.775 217 E CB 2.293 32.043 29.700 0.084 0.000 1.270 217 E HN 0.409 nan 8.360 nan 0.000 0.445 218 D N 1.226 121.693 120.400 0.112 0.000 2.382 218 D HA 0.009 4.651 4.640 0.003 0.000 0.245 218 D C 0.122 176.484 176.300 0.102 0.000 1.120 218 D CA 0.243 54.315 54.000 0.120 0.000 0.890 218 D CB 2.192 43.040 40.800 0.080 0.000 1.201 218 D HN 0.175 nan 8.370 nan 0.000 0.433 219 V N 1.642 121.621 119.914 0.109 0.000 2.840 219 V HA 0.077 4.199 4.120 0.003 0.000 0.234 219 V C 0.244 176.365 176.094 0.046 0.000 1.159 219 V CA 0.873 63.209 62.300 0.060 0.000 1.194 219 V CB 0.451 32.301 31.823 0.045 0.000 0.971 219 V HN 0.686 nan 8.190 nan 0.000 0.494 220 E N 0.000 120.250 120.200 0.083 0.000 2.725 220 E HA 0.000 4.352 4.350 0.003 0.000 0.291 220 E CA 0.000 56.447 56.400 0.078 0.000 0.976 220 E CB 0.000 29.709 29.700 0.015 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440