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 3mqw_1_B DATA FIRST_RESID -12 DATA SEQUENCE MGTLEAQTQG PGSMSKLTVV ASPLAPEAVG AYSQAIICNG MVYCSGQIGL DATA SEQUENCE DRKTGDFAGK TIEEQSKQVM TNLKYVLEEA GSSMDKVVKT TCLLADIKDF DATA SEQUENCE GVFNGIYAEA FGNHKPARAC FAAAALPKGA LVEVECIATL 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 -12 M HA 0.000 nan 4.480 nan 0.000 0.227 -12 M C 0.000 176.300 176.300 -0.000 0.000 1.140 -12 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 -12 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 -11 G N 0.571 109.372 108.800 0.000 0.000 2.523 -11 G HA2 0.865 4.829 3.960 0.006 0.000 0.291 -11 G HA3 0.865 4.829 3.960 0.006 0.000 0.291 -11 G C -0.337 174.564 174.900 0.003 0.000 1.450 -11 G CA 0.680 45.781 45.100 0.003 0.000 0.790 -11 G HN 2.393 nan 8.290 nan 0.000 0.496 -10 T N -2.836 111.721 114.554 0.005 0.000 2.898 -10 T HA 0.729 5.083 4.350 0.006 0.000 0.301 -10 T C 0.305 175.007 174.700 0.003 0.000 1.049 -10 T CA 0.435 62.538 62.100 0.004 0.000 1.095 -10 T CB 1.082 69.954 68.868 0.007 0.000 0.976 -10 T HN 2.072 nan 8.240 nan 0.000 0.539 -9 L N -0.117 121.107 121.223 0.002 0.000 2.408 -9 L HA 0.997 5.341 4.340 0.006 0.000 0.268 -9 L C 0.834 177.704 176.870 0.000 0.000 0.986 -9 L CA -0.369 54.471 54.840 0.000 0.000 0.820 -9 L CB -0.242 41.816 42.059 -0.001 0.000 1.303 -9 L HN 1.785 nan 8.230 nan 0.000 0.411 -8 E N 1.549 121.749 120.200 0.000 0.000 2.403 -8 E HA 0.218 4.571 4.350 0.006 0.000 0.241 -8 E C 1.627 178.228 176.600 0.002 0.000 1.201 -8 E CA 1.699 58.099 56.400 0.000 0.000 0.721 -8 E CB -2.405 27.294 29.700 -0.001 0.000 1.245 -8 E HN 2.927 nan 8.360 nan 0.000 0.392 -7 A N -1.989 120.833 122.820 0.003 0.000 2.869 -7 A HA -0.084 4.240 4.320 0.006 0.000 0.280 -7 A C 0.405 177.991 177.584 0.004 0.000 1.458 -7 A CA 2.244 54.284 52.037 0.004 0.000 0.776 -7 A CB -1.904 17.099 19.000 0.004 0.000 1.028 -7 A HN 2.049 nan 8.150 nan 0.000 0.547 -6 Q N -0.082 119.720 119.800 0.004 0.000 2.379 -6 Q HA 0.591 4.934 4.340 0.006 0.000 0.278 -6 Q C 0.263 176.265 176.000 0.004 0.000 1.068 -6 Q CA -0.082 55.723 55.803 0.004 0.000 0.816 -6 Q CB 1.609 30.348 28.738 0.002 0.000 1.387 -6 Q HN 1.075 nan 8.270 nan 0.000 0.413 -5 T N 0.807 115.363 114.554 0.004 0.000 2.900 -5 T HA 0.166 4.519 4.350 0.006 0.000 0.307 -5 T C 0.179 174.881 174.700 0.003 0.000 1.065 -5 T CA -0.279 61.823 62.100 0.004 0.000 1.105 -5 T CB 0.744 69.614 68.868 0.004 0.000 0.979 -5 T HN 0.557 nan 8.240 nan 0.000 0.544 -4 Q N 0.992 120.793 119.800 0.002 0.000 2.215 -4 Q HA 0.426 4.770 4.340 0.006 0.000 0.337 -4 Q C 0.533 176.534 176.000 0.001 0.000 0.887 -4 Q CA 0.025 55.829 55.803 0.001 0.000 1.134 -4 Q CB 0.713 29.451 28.738 0.000 0.000 1.303 -4 Q HN 1.333 nan 8.270 nan 0.000 0.421 -3 G N 1.740 110.541 108.800 0.001 0.000 2.570 -3 G HA2 -0.106 3.858 3.960 0.006 0.000 0.686 -3 G HA3 -0.106 3.858 3.960 0.006 0.000 0.686 -3 G C -3.071 171.830 174.900 0.002 0.000 1.257 -3 G CA -1.279 43.821 45.100 0.001 0.000 0.846 -3 G HN 0.044 nan 8.290 nan 0.000 0.627 -2 P HA 0.429 nan 4.420 nan 0.000 0.267 -2 P C 1.117 178.418 177.300 0.002 0.000 1.209 -2 P CA 1.817 64.918 63.100 0.002 0.000 0.763 -2 P CB 0.906 32.608 31.700 0.002 0.000 0.816 -1 G N 2.657 111.459 108.800 0.003 0.000 2.307 -1 G HA2 -0.290 3.673 3.960 0.006 0.000 0.210 -1 G HA3 -0.290 3.673 3.960 0.006 0.000 0.210 -1 G C 1.272 176.173 174.900 0.003 0.000 1.005 -1 G CA 0.375 45.476 45.100 0.002 0.000 0.634 -1 G HN 0.562 nan 8.290 nan 0.000 0.496 0 S N -0.894 114.808 115.700 0.003 0.000 2.481 0 S HA 0.476 4.950 4.470 0.006 0.000 0.231 0 S C 0.839 175.443 174.600 0.006 0.000 0.996 0 S CA 1.744 59.946 58.200 0.004 0.000 0.942 0 S CB 0.166 63.368 63.200 0.003 0.000 0.768 0 S HN 1.095 nan 8.310 nan 0.000 0.520 1 M N 0.889 120.494 119.600 0.007 0.000 2.386 1 M HA 0.698 5.181 4.480 0.006 0.000 0.293 1 M C -0.907 175.399 176.300 0.010 0.000 1.120 1 M CA -0.252 55.054 55.300 0.010 0.000 0.909 1 M CB 2.218 34.824 32.600 0.010 0.000 1.661 1 M HN 0.089 nan 8.290 nan 0.000 0.452 2 S N 2.089 117.797 115.700 0.013 0.000 2.615 2 S HA 0.444 4.918 4.470 0.006 0.000 0.269 2 S C 0.250 174.860 174.600 0.018 0.000 1.161 2 S CA -0.460 57.748 58.200 0.013 0.000 0.817 2 S CB 1.633 64.839 63.200 0.010 0.000 1.131 2 S HN 0.884 nan 8.310 nan 0.000 0.467 3 K N 0.925 121.334 120.400 0.016 0.000 2.059 3 K HA 0.009 4.333 4.320 0.006 0.000 0.212 3 K C 0.033 176.649 176.600 0.026 0.000 1.050 3 K CA 1.556 57.854 56.287 0.019 0.000 0.927 3 K CB -0.242 32.266 32.500 0.013 0.000 0.714 3 K HN 0.575 nan 8.250 nan 0.000 0.447 4 L N 1.498 122.734 121.223 0.021 0.000 2.296 4 L HA 0.293 4.637 4.340 0.006 0.000 0.286 4 L C -0.761 176.127 176.870 0.030 0.000 1.023 4 L CA -0.773 54.084 54.840 0.027 0.000 0.812 4 L CB 2.003 44.071 42.059 0.015 0.000 1.223 4 L HN 0.049 nan 8.230 nan 0.000 0.421 5 T N 2.281 116.860 114.554 0.042 0.000 2.792 5 T HA 0.364 4.718 4.350 0.006 0.000 0.280 5 T C -0.057 174.669 174.700 0.043 0.000 0.990 5 T CA -0.405 61.718 62.100 0.037 0.000 0.960 5 T CB 2.065 70.957 68.868 0.039 0.000 0.939 5 T HN 0.147 nan 8.240 nan 0.000 0.439 6 V N 4.270 124.203 119.914 0.031 0.000 2.530 6 V HA 0.229 4.353 4.120 0.006 0.000 0.282 6 V C 0.249 176.363 176.094 0.033 0.000 1.048 6 V CA -0.437 61.883 62.300 0.032 0.000 0.997 6 V CB 1.231 33.063 31.823 0.015 0.000 0.987 6 V HN 0.664 nan 8.190 nan 0.000 0.477 7 V N 4.658 124.599 119.914 0.045 0.000 2.407 7 V HA 0.714 4.838 4.120 0.006 0.000 0.278 7 V C 0.411 176.526 176.094 0.036 0.000 1.037 7 V CA -0.209 62.117 62.300 0.043 0.000 0.900 7 V CB 1.384 33.242 31.823 0.059 0.000 0.983 7 V HN 0.986 nan 8.190 nan 0.000 0.459 8 A N 3.593 126.426 122.820 0.022 0.000 2.815 8 A HA 0.578 4.902 4.320 0.006 0.000 0.318 8 A C -0.071 177.515 177.584 0.002 0.000 1.186 8 A CA -0.329 51.714 52.037 0.010 0.000 0.754 8 A CB 1.067 20.063 19.000 -0.005 0.000 1.151 8 A HN 0.697 nan 8.150 nan 0.000 0.452 9 S N 3.195 118.902 115.700 0.012 0.000 2.499 9 S HA 0.444 4.918 4.470 0.006 0.000 0.275 9 S C -1.209 173.366 174.600 -0.042 0.000 1.257 9 S CA -1.213 56.982 58.200 -0.009 0.000 1.050 9 S CB 0.627 63.842 63.200 0.025 0.000 0.937 9 S HN 0.491 nan 8.310 nan 0.000 0.490 10 P HA 0.050 nan 4.420 nan 0.000 0.242 10 P C 0.815 178.027 177.300 -0.147 0.000 1.197 10 P CA 0.506 63.554 63.100 -0.087 0.000 0.765 10 P CB 0.062 31.714 31.700 -0.080 0.000 0.936 11 L N -1.714 119.366 121.223 -0.238 0.000 2.408 11 L HA 0.243 4.587 4.340 0.006 0.000 0.215 11 L C 1.430 178.110 176.870 -0.316 0.000 1.081 11 L CA -0.020 54.530 54.840 -0.483 0.000 0.840 11 L CB -0.342 41.100 42.059 -1.029 0.000 1.002 11 L HN -0.124 nan 8.230 nan 0.000 0.468 12 A N 0.038 122.827 122.820 -0.051 0.000 2.264 12 A HA 0.566 4.889 4.320 0.006 0.000 0.304 12 A C -2.372 175.247 177.584 0.058 0.000 1.100 12 A CA -1.468 50.654 52.037 0.140 0.000 0.839 12 A CB -0.098 19.009 19.000 0.178 0.000 1.121 12 A HN -0.131 nan 8.150 nan 0.000 0.496 13 P HA 0.055 nan 4.420 nan 0.000 0.266 13 P C -0.351 176.971 177.300 0.038 0.000 1.195 13 P CA 0.141 63.260 63.100 0.031 0.000 0.768 13 P CB 0.348 32.059 31.700 0.019 0.000 0.838 14 E N 2.223 122.430 120.200 0.012 0.000 2.360 14 E HA 0.270 4.624 4.350 0.006 0.000 0.269 14 E C -0.432 176.166 176.600 -0.004 0.000 1.022 14 E CA -0.639 55.758 56.400 -0.006 0.000 0.887 14 E CB 0.333 30.018 29.700 -0.025 0.000 0.990 14 E HN 0.413 nan 8.360 nan 0.000 0.426 15 A N 4.835 127.617 122.820 -0.063 0.000 2.527 15 A HA 0.204 4.528 4.320 0.006 0.000 0.313 15 A C 0.688 178.049 177.584 -0.372 0.000 1.410 15 A CA -0.498 51.375 52.037 -0.274 0.000 1.060 15 A CB 0.402 19.203 19.000 -0.333 0.000 1.137 15 A HN 0.573 nan 8.150 nan 0.000 0.542 16 V N 3.203 122.948 119.914 -0.281 0.000 2.500 16 V HA 0.033 4.157 4.120 0.006 0.000 0.243 16 V C 2.072 178.036 176.094 -0.217 0.000 1.039 16 V CA 1.861 64.055 62.300 -0.177 0.000 1.053 16 V CB -0.979 30.808 31.823 -0.060 0.000 0.695 16 V HN 0.839 nan 8.190 nan 0.000 0.463 17 G N -0.735 107.915 108.800 -0.250 0.000 2.624 17 G HA2 0.382 4.345 3.960 0.006 0.000 0.217 17 G HA3 0.382 4.345 3.960 0.006 0.000 0.217 17 G C 0.570 175.358 174.900 -0.187 0.000 1.506 17 G CA 0.243 45.285 45.100 -0.098 0.000 1.072 17 G HN 0.511 nan 8.290 nan 0.000 0.568 18 A N -0.375 122.477 122.820 0.053 0.000 3.019 18 A HA 0.602 4.926 4.320 0.006 0.000 0.262 18 A C -0.400 177.271 177.584 0.145 0.000 1.509 18 A CA -0.304 51.769 52.037 0.059 0.000 1.159 18 A CB -1.322 17.730 19.000 0.087 0.000 1.042 18 A HN 0.839 nan 8.150 nan 0.000 0.641 19 Y N -4.199 116.110 120.300 0.015 0.000 2.670 19 Y HA 0.765 5.318 4.550 0.006 0.000 0.334 19 Y C -0.398 175.515 175.900 0.021 0.000 1.185 19 Y CA -1.297 56.815 58.100 0.020 0.000 1.053 19 Y CB 0.497 38.972 38.460 0.025 0.000 1.298 19 Y HN -0.106 nan 8.280 nan 0.000 0.459 20 S N 0.516 116.305 115.700 0.148 0.000 2.566 20 S HA 0.254 4.728 4.470 0.006 0.000 0.298 20 S C 0.329 175.049 174.600 0.200 0.000 1.083 20 S CA -0.896 57.349 58.200 0.075 0.000 0.978 20 S CB 1.917 65.151 63.200 0.058 0.000 1.073 20 S HN 0.835 nan 8.310 nan 0.000 0.491 21 Q N 0.589 120.475 119.800 0.144 0.000 2.112 21 Q HA -0.021 4.322 4.340 0.006 0.000 0.206 21 Q C 0.487 176.573 176.000 0.144 0.000 0.987 21 Q CA 1.378 57.278 55.803 0.161 0.000 0.858 21 Q CB -0.000 28.803 28.738 0.109 0.000 0.905 21 Q HN 0.738 nan 8.270 nan 0.000 0.420 22 A N -0.579 122.315 122.820 0.123 0.000 2.601 22 A HA 0.590 4.914 4.320 0.006 0.000 0.291 22 A C -1.646 176.011 177.584 0.122 0.000 1.075 22 A CA -0.743 51.372 52.037 0.129 0.000 0.671 22 A CB 1.429 20.496 19.000 0.112 0.000 1.277 22 A HN 0.074 nan 8.150 nan 0.000 0.417 23 I N 1.367 122.032 120.570 0.157 0.000 2.498 23 I HA 0.417 4.591 4.170 0.006 0.000 0.290 23 I C -0.675 175.563 176.117 0.203 0.000 1.032 23 I CA -0.344 61.041 61.300 0.143 0.000 1.073 23 I CB 1.543 39.606 38.000 0.106 0.000 1.251 23 I HN 0.567 nan 8.210 nan 0.000 0.426 24 I N 5.151 125.808 120.570 0.146 0.000 2.353 24 I HA 0.404 4.578 4.170 0.006 0.000 0.293 24 I C -0.165 176.047 176.117 0.158 0.000 0.992 24 I CA -0.356 61.037 61.300 0.156 0.000 1.268 24 I CB 1.693 39.747 38.000 0.090 0.000 1.387 24 I HN 0.492 nan 8.210 nan 0.000 0.478 25 C N 6.657 126.093 119.300 0.225 0.000 2.642 25 C HA 0.395 4.859 4.460 0.006 0.000 0.344 25 C C -0.176 174.919 174.990 0.176 0.000 1.110 25 C CA -0.598 58.521 59.018 0.168 0.000 1.298 25 C CB 0.190 27.998 27.740 0.114 0.000 1.827 25 C HN 0.936 nan 8.230 nan 0.000 0.467 26 N N 3.454 122.216 118.700 0.103 0.000 2.725 26 N HA -0.176 4.568 4.740 0.006 0.000 0.251 26 N C 0.895 176.451 175.510 0.077 0.000 1.031 26 N CA 2.295 55.395 53.050 0.082 0.000 0.720 26 N CB -1.312 37.225 38.487 0.084 0.000 0.930 26 N HN 2.025 nan 8.380 nan 0.000 0.543 27 G N -2.589 106.250 108.800 0.066 0.000 2.159 27 G HA2 -0.315 3.649 3.960 0.006 0.000 0.256 27 G HA3 -0.315 3.649 3.960 0.006 0.000 0.256 27 G C -0.039 174.876 174.900 0.025 0.000 0.977 27 G CA 0.743 45.867 45.100 0.041 0.000 0.652 27 G HN 0.340 nan 8.290 nan 0.000 0.531 28 M N 0.186 119.809 119.600 0.039 0.000 2.535 28 M HA 0.634 5.117 4.480 0.006 0.000 0.314 28 M C -0.113 176.139 176.300 -0.081 0.000 1.153 28 M CA -1.031 54.225 55.300 -0.074 0.000 0.924 28 M CB 1.972 34.465 32.600 -0.178 0.000 1.710 28 M HN -0.021 nan 8.290 nan 0.000 0.451 29 V N 2.928 122.732 119.914 -0.183 0.000 2.384 29 V HA 0.364 4.488 4.120 0.006 0.000 0.287 29 V C -1.231 174.742 176.094 -0.202 0.000 1.020 29 V CA -0.613 61.640 62.300 -0.079 0.000 0.850 29 V CB 0.844 32.656 31.823 -0.019 0.000 0.987 29 V HN 0.649 nan 8.190 nan 0.000 0.436 30 Y N 2.958 123.291 120.300 0.055 0.000 2.434 30 Y HA 0.440 4.994 4.550 0.006 0.000 0.341 30 Y C 0.484 176.424 175.900 0.067 0.000 0.965 30 Y CA -0.454 57.681 58.100 0.060 0.000 1.205 30 Y CB 1.230 39.722 38.460 0.053 0.000 1.121 30 Y HN 0.561 nan 8.280 nan 0.000 0.507 31 C N 2.266 121.657 119.300 0.151 0.000 2.350 31 C HA 0.451 4.914 4.460 0.006 0.000 0.348 31 C C 0.670 175.739 174.990 0.132 0.000 1.260 31 C CA -0.800 58.297 59.018 0.131 0.000 1.966 31 C CB 0.424 28.225 27.740 0.102 0.000 2.380 31 C HN 0.852 nan 8.230 nan 0.000 0.535 32 S N 1.433 117.208 115.700 0.124 0.000 2.572 32 S HA 0.303 4.776 4.470 0.006 0.000 0.267 32 S C 0.753 175.394 174.600 0.068 0.000 1.361 32 S CA -0.207 58.048 58.200 0.091 0.000 1.009 32 S CB 0.363 63.622 63.200 0.098 0.000 0.888 32 S HN 1.037 nan 8.310 nan 0.000 0.553 33 G N 2.006 110.825 108.800 0.032 0.000 2.389 33 G HA2 0.194 4.158 3.960 0.006 0.000 0.287 33 G HA3 0.194 4.158 3.960 0.006 0.000 0.287 33 G C -0.113 174.799 174.900 0.020 0.000 1.126 33 G CA -0.446 44.672 45.100 0.029 0.000 1.073 33 G HN 0.480 nan 8.290 nan 0.000 0.429 34 Q N 0.731 120.560 119.800 0.049 0.000 2.364 34 Q HA 0.275 4.619 4.340 0.006 0.000 0.267 34 Q C 0.745 176.773 176.000 0.047 0.000 0.999 34 Q CA 0.231 56.062 55.803 0.047 0.000 0.886 34 Q CB 1.735 30.509 28.738 0.060 0.000 1.243 34 Q HN 0.729 nan 8.270 nan 0.000 0.415 35 I N -2.891 117.702 120.570 0.037 0.000 3.170 35 I HA 0.622 4.796 4.170 0.006 0.000 0.312 35 I C 0.849 177.002 176.117 0.060 0.000 1.085 35 I CA -1.312 60.036 61.300 0.080 0.000 0.999 35 I CB 1.609 39.672 38.000 0.106 0.000 1.233 35 I HN 0.492 nan 8.210 nan 0.000 0.467 36 G N 3.110 112.014 108.800 0.174 0.000 3.452 36 G HA2 0.347 4.310 3.960 0.006 0.000 0.258 36 G HA3 0.347 4.310 3.960 0.006 0.000 0.258 36 G C 0.093 174.998 174.900 0.008 0.000 1.305 36 G CA -0.276 44.924 45.100 0.167 0.000 1.514 36 G HN 0.384 nan 8.290 nan 0.000 0.593 37 L N 0.156 121.257 121.223 -0.204 0.000 2.395 37 L HA 0.310 4.654 4.340 0.006 0.000 0.269 37 L C -0.230 176.589 176.870 -0.084 0.000 1.133 37 L CA -0.790 53.874 54.840 -0.294 0.000 0.812 37 L CB 1.407 43.256 42.059 -0.350 0.000 1.125 37 L HN 0.018 nan 8.230 nan 0.000 0.452 38 D N 1.641 122.009 120.400 -0.053 0.000 2.373 38 D HA 0.123 4.767 4.640 0.006 0.000 0.227 38 D C 0.863 177.160 176.300 -0.004 0.000 1.091 38 D CA -0.556 53.451 54.000 0.012 0.000 0.840 38 D CB 1.327 42.144 40.800 0.029 0.000 1.060 38 D HN 0.329 nan 8.370 nan 0.000 0.502 39 R N 3.915 124.422 120.500 0.011 0.000 2.133 39 R HA -0.167 4.176 4.340 0.006 0.000 0.247 39 R C 1.371 177.660 176.300 -0.018 0.000 1.151 39 R CA 1.800 57.893 56.100 -0.011 0.000 0.971 39 R CB -0.043 30.243 30.300 -0.023 0.000 0.866 39 R HN 0.395 nan 8.270 nan 0.000 0.447 40 K N -1.175 119.219 120.400 -0.010 0.000 2.148 40 K HA -0.070 4.254 4.320 0.006 0.000 0.204 40 K C 1.665 178.261 176.600 -0.006 0.000 1.050 40 K CA 1.758 58.039 56.287 -0.011 0.000 0.942 40 K CB 0.059 32.556 32.500 -0.004 0.000 0.724 40 K HN 0.532 nan 8.250 nan 0.000 0.446 41 T N -4.217 110.335 114.554 -0.002 0.000 2.990 41 T HA 0.191 4.545 4.350 0.006 0.000 0.250 41 T C 1.396 176.093 174.700 -0.006 0.000 1.041 41 T CA 0.480 62.581 62.100 0.001 0.000 1.010 41 T CB 0.704 69.580 68.868 0.013 0.000 1.003 41 T HN 0.275 nan 8.240 nan 0.000 0.499 42 G N 1.008 109.795 108.800 -0.021 0.000 2.155 42 G HA2 -0.204 3.760 3.960 0.006 0.000 0.257 42 G HA3 -0.204 3.760 3.960 0.006 0.000 0.257 42 G C -0.250 174.617 174.900 -0.056 0.000 0.983 42 G CA 0.421 45.501 45.100 -0.034 0.000 0.676 42 G HN 0.747 nan 8.290 nan 0.000 0.528 43 D N -1.496 118.871 120.400 -0.054 0.000 2.566 43 D HA 0.653 5.296 4.640 0.006 0.000 0.254 43 D C 0.086 176.340 176.300 -0.077 0.000 1.090 43 D CA -0.978 52.998 54.000 -0.041 0.000 1.034 43 D CB 0.742 41.570 40.800 0.048 0.000 1.434 43 D HN -0.106 nan 8.370 nan 0.000 0.509 44 F N 0.702 120.668 119.950 0.026 0.000 2.506 44 F HA 0.289 4.819 4.527 0.006 0.000 0.351 44 F C 1.717 177.533 175.800 0.026 0.000 1.136 44 F CA 0.061 58.077 58.000 0.026 0.000 1.298 44 F CB 0.853 39.866 39.000 0.021 0.000 1.145 44 F HN 0.451 nan 8.300 nan 0.000 0.593 45 A N 2.501 125.442 122.820 0.202 0.000 2.019 45 A HA 0.320 4.644 4.320 0.006 0.000 0.219 45 A C 1.142 178.800 177.584 0.122 0.000 1.164 45 A CA 1.598 53.711 52.037 0.128 0.000 0.644 45 A CB -0.822 18.239 19.000 0.102 0.000 0.805 45 A HN 0.960 nan 8.150 nan 0.000 0.449 46 G N -2.630 106.262 108.800 0.152 0.000 2.441 46 G HA2 0.425 4.389 3.960 0.006 0.000 0.294 46 G HA3 0.425 4.389 3.960 0.006 0.000 0.294 46 G C -0.213 174.721 174.900 0.056 0.000 1.393 46 G CA -0.216 44.939 45.100 0.092 0.000 0.796 46 G HN -0.020 nan 8.290 nan 0.000 0.494 47 K N -0.597 119.810 120.400 0.011 0.000 2.426 47 K HA 0.152 4.476 4.320 0.006 0.000 0.193 47 K C 1.165 177.738 176.600 -0.046 0.000 1.028 47 K CA 0.926 57.187 56.287 -0.043 0.000 1.047 47 K CB 0.312 32.792 32.500 -0.032 0.000 0.821 47 K HN 0.625 nan 8.250 nan 0.000 0.513 48 T N -2.075 112.472 114.554 -0.010 0.000 2.943 48 T HA 0.217 4.571 4.350 0.006 0.000 0.284 48 T C 1.039 175.747 174.700 0.013 0.000 1.015 48 T CA -0.864 61.235 62.100 -0.002 0.000 1.042 48 T CB 1.466 70.341 68.868 0.011 0.000 1.055 48 T HN -0.081 nan 8.240 nan 0.000 0.500 49 I N 0.936 121.518 120.570 0.020 0.000 2.286 49 I HA -0.055 4.119 4.170 0.006 0.000 0.248 49 I C 2.087 178.249 176.117 0.075 0.000 1.115 49 I CA 1.667 62.997 61.300 0.049 0.000 1.392 49 I CB -0.516 37.519 38.000 0.058 0.000 1.065 49 I HN 0.815 nan 8.210 nan 0.000 0.418 50 E N 0.526 120.758 120.200 0.053 0.000 2.047 50 E HA -0.210 4.144 4.350 0.006 0.000 0.191 50 E C 2.142 178.772 176.600 0.050 0.000 0.987 50 E CA 1.685 58.114 56.400 0.047 0.000 0.799 50 E CB -0.230 29.486 29.700 0.027 0.000 0.752 50 E HN 0.584 nan 8.360 nan 0.000 0.449 51 E N 0.367 120.597 120.200 0.049 0.000 2.107 51 E HA -0.154 4.200 4.350 0.006 0.000 0.191 51 E C 2.129 178.778 176.600 0.081 0.000 0.982 51 E CA 0.865 57.299 56.400 0.055 0.000 0.809 51 E CB -0.019 29.714 29.700 0.056 0.000 0.756 51 E HN 0.286 nan 8.360 nan 0.000 0.459 52 Q N 0.132 119.993 119.800 0.101 0.000 2.123 52 Q HA -0.060 4.284 4.340 0.006 0.000 0.199 52 Q C 2.293 178.378 176.000 0.142 0.000 0.966 52 Q CA 1.050 56.940 55.803 0.146 0.000 0.845 52 Q CB 0.110 28.940 28.738 0.153 0.000 0.907 52 Q HN 0.099 nan 8.270 nan 0.000 0.439 53 S N 0.966 116.754 115.700 0.148 0.000 2.368 53 S HA -0.119 4.355 4.470 0.006 0.000 0.224 53 S C 1.720 176.383 174.600 0.105 0.000 1.029 53 S CA 1.085 59.407 58.200 0.203 0.000 0.988 53 S CB -0.032 63.319 63.200 0.251 0.000 0.838 53 S HN 0.279 nan 8.310 nan 0.000 0.462 54 K N 0.839 121.269 120.400 0.049 0.000 2.026 54 K HA -0.158 4.165 4.320 0.006 0.000 0.208 54 K C 2.432 179.021 176.600 -0.019 0.000 1.048 54 K CA 1.403 57.685 56.287 -0.007 0.000 0.929 54 K CB -0.209 32.285 32.500 -0.010 0.000 0.713 54 K HN 0.144 nan 8.250 nan 0.000 0.439 55 Q N 1.087 120.899 119.800 0.021 0.000 2.084 55 Q HA -0.121 4.223 4.340 0.006 0.000 0.202 55 Q C 1.933 177.932 176.000 -0.003 0.000 0.978 55 Q CA 1.388 57.199 55.803 0.013 0.000 0.844 55 Q CB -0.196 28.577 28.738 0.059 0.000 0.898 55 Q HN 0.081 nan 8.270 nan 0.000 0.426 56 V N 0.136 120.078 119.914 0.047 0.000 2.287 56 V HA -0.316 3.808 4.120 0.006 0.000 0.248 56 V C 2.214 178.305 176.094 -0.004 0.000 1.053 56 V CA 1.935 64.270 62.300 0.058 0.000 1.027 56 V CB -0.572 31.334 31.823 0.139 0.000 0.646 56 V HN 0.446 nan 8.190 nan 0.000 0.447 57 M N -0.578 119.000 119.600 -0.037 0.000 2.159 57 M HA -0.116 4.367 4.480 0.006 0.000 0.263 57 M C 2.228 178.372 176.300 -0.260 0.000 1.063 57 M CA 1.820 57.025 55.300 -0.158 0.000 1.110 57 M CB -1.879 30.593 32.600 -0.214 0.000 1.374 57 M HN 0.375 nan 8.290 nan 0.000 0.411 58 T N 1.098 115.488 114.554 -0.274 0.000 2.737 58 T HA -0.079 4.275 4.350 0.006 0.000 0.265 58 T C 1.725 176.014 174.700 -0.685 0.000 1.038 58 T CA 1.285 63.097 62.100 -0.481 0.000 1.144 58 T CB -0.213 68.416 68.868 -0.398 0.000 0.866 58 T HN 0.289 nan 8.240 nan 0.000 0.434 59 N N 1.365 119.857 118.700 -0.348 0.000 2.069 59 N HA -0.003 4.741 4.740 0.006 0.000 0.191 59 N C 1.880 177.344 175.510 -0.077 0.000 1.031 59 N CA 0.888 53.866 53.050 -0.120 0.000 0.852 59 N CB -0.692 37.807 38.487 0.020 0.000 1.018 59 N HN 0.312 nan 8.380 nan 0.000 0.423 60 L N 1.206 122.375 121.223 -0.090 0.000 1.990 60 L HA -0.217 4.127 4.340 0.006 0.000 0.213 60 L C 2.490 179.312 176.870 -0.081 0.000 1.072 60 L CA 1.430 56.241 54.840 -0.049 0.000 0.755 60 L CB -0.418 41.615 42.059 -0.043 0.000 0.889 60 L HN 0.232 nan 8.230 nan 0.000 0.432 61 K N -0.660 119.621 120.400 -0.198 0.000 2.044 61 K HA -0.260 4.064 4.320 0.006 0.000 0.210 61 K C 2.263 178.837 176.600 -0.043 0.000 1.049 61 K CA 1.912 58.090 56.287 -0.180 0.000 0.927 61 K CB -0.254 32.075 32.500 -0.284 0.000 0.713 61 K HN 0.113 nan 8.250 nan 0.000 0.443 62 Y N 0.700 120.979 120.300 -0.035 0.000 2.128 62 Y HA -0.205 4.349 4.550 0.006 0.000 0.284 62 Y C 2.416 178.311 175.900 -0.008 0.000 1.154 62 Y CA 0.819 58.907 58.100 -0.021 0.000 1.149 62 Y CB -0.909 37.541 38.460 -0.015 0.000 0.976 62 Y HN -0.117 nan 8.280 nan 0.000 0.505 63 V N -0.073 119.942 119.914 0.167 0.000 2.307 63 V HA -0.283 3.840 4.120 0.006 0.000 0.245 63 V C 2.446 178.585 176.094 0.074 0.000 1.045 63 V CA 1.629 63.993 62.300 0.108 0.000 1.024 63 V CB -0.936 30.945 31.823 0.097 0.000 0.651 63 V HN 0.326 nan 8.190 nan 0.000 0.449 64 L N -0.314 120.942 121.223 0.054 0.000 2.012 64 L HA -0.225 4.119 4.340 0.006 0.000 0.210 64 L C 2.598 179.486 176.870 0.031 0.000 1.073 64 L CA 1.871 56.732 54.840 0.035 0.000 0.748 64 L CB -0.630 41.440 42.059 0.018 0.000 0.891 64 L HN 0.395 nan 8.230 nan 0.000 0.431 65 E N -0.443 119.780 120.200 0.039 0.000 2.107 65 E HA -0.244 4.110 4.350 0.006 0.000 0.191 65 E C 2.015 178.637 176.600 0.036 0.000 0.982 65 E CA 0.901 57.322 56.400 0.034 0.000 0.809 65 E CB 0.026 29.753 29.700 0.045 0.000 0.756 65 E HN 0.358 nan 8.360 nan 0.000 0.459 66 E N 1.400 121.629 120.200 0.049 0.000 2.085 66 E HA -0.178 4.175 4.350 0.006 0.000 0.194 66 E C 1.763 178.380 176.600 0.029 0.000 0.994 66 E CA 1.483 57.904 56.400 0.034 0.000 0.801 66 E CB -0.176 29.548 29.700 0.039 0.000 0.743 66 E HN 0.214 nan 8.360 nan 0.000 0.453 67 A N -0.794 122.047 122.820 0.034 0.000 2.168 67 A HA 0.246 4.569 4.320 0.006 0.000 0.215 67 A C 1.870 179.467 177.584 0.022 0.000 1.152 67 A CA 1.203 53.259 52.037 0.031 0.000 0.716 67 A CB -0.638 18.385 19.000 0.038 0.000 0.794 67 A HN 0.622 nan 8.150 nan 0.000 0.465 68 G N -1.573 107.237 108.800 0.017 0.000 2.159 68 G HA2 -0.182 3.781 3.960 0.006 0.000 0.227 68 G HA3 -0.182 3.781 3.960 0.006 0.000 0.227 68 G C 0.454 175.356 174.900 0.004 0.000 0.986 68 G CA 0.799 45.905 45.100 0.010 0.000 0.651 68 G HN 1.045 nan 8.290 nan 0.000 0.523 69 S N -0.885 114.818 115.700 0.005 0.000 2.618 69 S HA 0.940 5.414 4.470 0.006 0.000 0.284 69 S C 0.434 175.029 174.600 -0.009 0.000 1.102 69 S CA 1.148 59.345 58.200 -0.004 0.000 0.984 69 S CB 1.634 64.833 63.200 -0.001 0.000 1.280 69 S HN 2.017 nan 8.310 nan 0.000 0.525 70 S N -0.557 115.133 115.700 -0.017 0.000 2.636 70 S HA 0.332 4.806 4.470 0.006 0.000 0.266 70 S C 0.475 175.060 174.600 -0.024 0.000 1.147 70 S CA -0.754 57.428 58.200 -0.031 0.000 0.815 70 S CB 0.363 63.534 63.200 -0.048 0.000 1.119 70 S HN 0.504 nan 8.310 nan 0.000 0.470 71 M N 1.113 120.688 119.600 -0.042 0.000 2.159 71 M HA -0.038 4.445 4.480 0.006 0.000 0.263 71 M C 0.817 177.155 176.300 0.064 0.000 1.063 71 M CA 1.519 56.837 55.300 0.030 0.000 1.110 71 M CB -1.571 30.924 32.600 -0.174 0.000 1.374 71 M HN 0.722 nan 8.290 nan 0.000 0.411 72 D N 0.576 120.888 120.400 -0.147 0.000 2.310 72 D HA -0.082 4.562 4.640 0.006 0.000 0.212 72 D C 1.300 177.197 176.300 -0.670 0.000 0.965 72 D CA 0.982 54.686 54.000 -0.493 0.000 0.879 72 D CB -0.028 40.617 40.800 -0.257 0.000 0.921 72 D HN 0.361 nan 8.370 nan 0.000 0.510 73 K N -0.094 120.148 120.400 -0.263 0.000 2.397 73 K HA 0.157 4.481 4.320 0.006 0.000 0.202 73 K C -0.157 176.437 176.600 -0.010 0.000 1.022 73 K CA -0.158 56.050 56.287 -0.132 0.000 1.141 73 K CB 1.412 33.872 32.500 -0.066 0.000 0.857 73 K HN -0.106 nan 8.250 nan 0.000 0.514 74 V N 1.548 121.510 119.914 0.080 0.000 2.572 74 V HA -0.037 4.087 4.120 0.006 0.000 0.291 74 V C 1.307 177.514 176.094 0.189 0.000 1.039 74 V CA 0.156 62.562 62.300 0.177 0.000 1.055 74 V CB 1.462 33.464 31.823 0.298 0.000 0.969 74 V HN 0.004 nan 8.190 nan 0.000 0.482 75 V N 3.684 123.642 119.914 0.072 0.000 2.672 75 V HA 0.187 4.311 4.120 0.006 0.000 0.242 75 V C 0.501 176.594 176.094 -0.002 0.000 1.059 75 V CA 0.947 63.267 62.300 0.034 0.000 1.081 75 V CB 0.165 31.990 31.823 0.003 0.000 0.752 75 V HN 0.887 nan 8.190 nan 0.000 0.472 76 K N 0.778 121.185 120.400 0.012 0.000 2.543 76 K HA 0.477 4.801 4.320 0.006 0.000 0.255 76 K C -0.700 175.942 176.600 0.069 0.000 0.934 76 K CA -0.032 56.270 56.287 0.024 0.000 0.810 76 K CB 1.980 34.498 32.500 0.030 0.000 1.315 76 K HN 0.259 nan 8.250 nan 0.000 0.433 77 T N -0.515 114.099 114.554 0.100 0.000 2.930 77 T HA 0.711 5.065 4.350 0.006 0.000 0.290 77 T C -0.692 174.094 174.700 0.143 0.000 1.052 77 T CA -0.697 61.507 62.100 0.173 0.000 1.017 77 T CB 1.705 70.772 68.868 0.331 0.000 1.137 77 T HN 0.406 nan 8.240 nan 0.000 0.511 78 T N 1.126 115.767 114.554 0.145 0.000 2.841 78 T HA 0.545 4.899 4.350 0.006 0.000 0.285 78 T C -0.789 173.941 174.700 0.050 0.000 0.991 78 T CA -0.568 61.599 62.100 0.113 0.000 0.966 78 T CB 0.586 69.541 68.868 0.146 0.000 0.962 78 T HN 0.899 nan 8.240 nan 0.000 0.438 79 C N 4.483 123.755 119.300 -0.047 0.000 2.301 79 C HA 0.689 5.153 4.460 0.006 0.000 0.323 79 C C -0.507 174.203 174.990 -0.466 0.000 1.265 79 C CA -0.987 57.908 59.018 -0.204 0.000 1.503 79 C CB -0.792 26.852 27.740 -0.159 0.000 2.195 79 C HN 0.703 nan 8.230 nan 0.000 0.477 80 L N 4.562 125.460 121.223 -0.542 0.000 2.322 80 L HA 0.714 5.058 4.340 0.006 0.000 0.281 80 L C -0.168 176.384 176.870 -0.531 0.000 1.014 80 L CA -0.103 54.292 54.840 -0.741 0.000 0.815 80 L CB 0.848 42.532 42.059 -0.625 0.000 1.247 80 L HN 0.484 nan 8.230 nan 0.000 0.421 81 L N 1.498 122.441 121.223 -0.467 0.000 2.341 81 L HA 0.677 5.021 4.340 0.006 0.000 0.267 81 L C 0.948 177.705 176.870 -0.187 0.000 1.009 81 L CA -0.653 54.009 54.840 -0.296 0.000 0.819 81 L CB 1.953 43.874 42.059 -0.230 0.000 1.323 81 L HN 0.747 nan 8.230 nan 0.000 0.425 82 A N 0.210 122.955 122.820 -0.126 0.000 2.119 82 A HA 0.010 4.334 4.320 0.006 0.000 0.216 82 A C 0.279 177.830 177.584 -0.055 0.000 1.152 82 A CA 0.973 52.963 52.037 -0.079 0.000 0.708 82 A CB -0.177 18.780 19.000 -0.071 0.000 0.805 82 A HN 0.718 nan 8.150 nan 0.000 0.460 83 D N -1.482 118.887 120.400 -0.053 0.000 2.763 83 D HA 0.257 4.901 4.640 0.006 0.000 0.235 83 D C 0.247 176.537 176.300 -0.016 0.000 1.334 83 D CA -0.602 53.382 54.000 -0.027 0.000 0.950 83 D CB 0.959 41.750 40.800 -0.015 0.000 1.433 83 D HN -0.078 nan 8.370 nan 0.000 0.580 84 I N 3.894 124.452 120.570 -0.020 0.000 2.530 84 I HA -0.135 4.039 4.170 0.006 0.000 0.257 84 I C 1.798 177.941 176.117 0.043 0.000 1.179 84 I CA 1.490 62.778 61.300 -0.021 0.000 1.440 84 I CB 0.078 38.043 38.000 -0.059 0.000 1.087 84 I HN 0.364 nan 8.210 nan 0.000 0.440 85 K N -0.004 120.421 120.400 0.041 0.000 2.442 85 K HA -0.102 4.221 4.320 0.006 0.000 0.198 85 K C 1.015 177.674 176.600 0.099 0.000 1.042 85 K CA 0.877 57.204 56.287 0.067 0.000 0.958 85 K CB -0.122 32.401 32.500 0.039 0.000 0.766 85 K HN 0.325 nan 8.250 nan 0.000 0.474 86 D N 0.083 120.543 120.400 0.100 0.000 2.349 86 D HA -0.063 4.581 4.640 0.006 0.000 0.224 86 D C 1.200 177.628 176.300 0.213 0.000 1.029 86 D CA 0.195 54.268 54.000 0.121 0.000 0.879 86 D CB 0.003 40.851 40.800 0.080 0.000 0.906 86 D HN 0.049 nan 8.370 nan 0.000 0.528 87 F N 2.044 122.027 119.950 0.056 0.000 2.065 87 F HA -0.185 4.345 4.527 0.006 0.000 0.298 87 F C 2.242 178.123 175.800 0.134 0.000 1.112 87 F CA 1.946 60.005 58.000 0.098 0.000 1.212 87 F CB -0.644 38.383 39.000 0.044 0.000 0.975 87 F HN 0.019 nan 8.300 nan 0.000 0.476 88 G N -0.347 108.494 108.800 0.069 0.000 2.446 88 G HA2 -0.222 3.742 3.960 0.006 0.000 0.217 88 G HA3 -0.222 3.742 3.960 0.006 0.000 0.217 88 G C 1.821 176.687 174.900 -0.057 0.000 1.168 88 G CA 1.287 46.351 45.100 -0.061 0.000 0.771 88 G HN 0.358 nan 8.290 nan 0.000 0.551 89 V N 0.424 120.350 119.914 0.021 0.000 2.358 89 V HA -0.084 4.039 4.120 0.006 0.000 0.246 89 V C 2.317 178.419 176.094 0.012 0.000 1.047 89 V CA 1.741 64.052 62.300 0.017 0.000 1.035 89 V CB -0.605 31.247 31.823 0.047 0.000 0.658 89 V HN 0.395 nan 8.190 nan 0.000 0.452 90 F N 2.144 122.069 119.950 -0.042 0.000 2.095 90 F HA -0.254 4.276 4.527 0.006 0.000 0.298 90 F C 2.232 178.001 175.800 -0.051 0.000 1.104 90 F CA 2.330 60.312 58.000 -0.030 0.000 1.232 90 F CB -0.653 38.336 39.000 -0.018 0.000 0.987 90 F HN 0.233 nan 8.300 nan 0.000 0.475 91 N N 0.232 118.695 118.700 -0.395 0.000 2.137 91 N HA -0.132 4.612 4.740 0.006 0.000 0.190 91 N C 2.097 177.425 175.510 -0.304 0.000 1.017 91 N CA 1.787 54.550 53.050 -0.479 0.000 0.859 91 N CB -0.889 37.296 38.487 -0.503 0.000 1.002 91 N HN 0.432 nan 8.380 nan 0.000 0.428 92 G N 0.044 108.712 108.800 -0.220 0.000 2.418 92 G HA2 -0.159 3.805 3.960 0.006 0.000 0.217 92 G HA3 -0.159 3.805 3.960 0.006 0.000 0.217 92 G C 1.561 176.379 174.900 -0.135 0.000 1.158 92 G CA 0.767 45.785 45.100 -0.135 0.000 0.771 92 G HN 0.360 nan 8.290 nan 0.000 0.545 93 I N -1.055 119.404 120.570 -0.186 0.000 2.333 93 I HA -0.040 4.134 4.170 0.006 0.000 0.246 93 I C 2.382 178.381 176.117 -0.195 0.000 1.106 93 I CA 0.722 61.923 61.300 -0.166 0.000 1.411 93 I CB -0.224 37.698 38.000 -0.130 0.000 1.082 93 I HN 0.237 nan 8.210 nan 0.000 0.420 94 Y N 1.786 121.790 120.300 -0.493 0.000 2.097 94 Y HA -0.335 4.218 4.550 0.006 0.000 0.282 94 Y C 2.539 178.370 175.900 -0.115 0.000 1.152 94 Y CA 1.788 59.653 58.100 -0.392 0.000 1.136 94 Y CB -0.285 37.750 38.460 -0.707 0.000 0.975 94 Y HN 0.117 nan 8.280 nan 0.000 0.498 95 A N 0.208 123.069 122.820 0.069 0.000 1.902 95 A HA -0.215 4.109 4.320 0.006 0.000 0.217 95 A C 2.241 179.812 177.584 -0.022 0.000 1.181 95 A CA 1.792 53.865 52.037 0.061 0.000 0.623 95 A CB -0.857 18.165 19.000 0.036 0.000 0.818 95 A HN 0.585 nan 8.150 nan 0.000 0.443 96 E N 0.482 120.640 120.200 -0.070 0.000 2.110 96 E HA -0.167 4.187 4.350 0.006 0.000 0.193 96 E C 2.142 178.667 176.600 -0.125 0.000 0.988 96 E CA 1.346 57.697 56.400 -0.082 0.000 0.804 96 E CB -0.320 29.329 29.700 -0.083 0.000 0.745 96 E HN 0.478 nan 8.360 nan 0.000 0.458 97 A N -0.156 122.537 122.820 -0.212 0.000 1.930 97 A HA -0.108 4.216 4.320 0.006 0.000 0.217 97 A C 1.893 179.232 177.584 -0.409 0.000 1.175 97 A CA 0.985 52.816 52.037 -0.344 0.000 0.627 97 A CB -0.682 18.028 19.000 -0.484 0.000 0.815 97 A HN 0.254 nan 8.150 nan 0.000 0.443 98 F N -0.509 119.300 119.950 -0.235 0.000 2.710 98 F HA 0.299 4.830 4.527 0.007 0.000 0.298 98 F C 2.016 177.774 175.800 -0.070 0.000 1.137 98 F CA 0.398 58.298 58.000 -0.166 0.000 1.444 98 F CB -0.347 38.503 39.000 -0.249 0.000 1.111 98 F HN 0.454 nan 8.300 nan 0.000 0.580 99 G N 0.946 109.783 108.800 0.062 0.000 2.596 99 G HA2 -0.405 3.559 3.960 0.006 0.000 0.304 99 G HA3 -0.405 3.559 3.960 0.006 0.000 0.304 99 G C 1.082 176.024 174.900 0.070 0.000 1.189 99 G CA 0.596 45.722 45.100 0.042 0.000 0.986 99 G HN 0.264 nan 8.290 nan 0.000 0.548 100 N N 1.231 119.977 118.700 0.077 0.000 2.336 100 N HA 0.086 4.830 4.740 0.006 0.000 0.189 100 N C 0.634 176.199 175.510 0.092 0.000 1.113 100 N CA 0.764 53.853 53.050 0.066 0.000 0.858 100 N CB 0.016 38.532 38.487 0.047 0.000 0.970 100 N HN 0.669 nan 8.380 nan 0.000 0.471 101 H N 1.335 120.427 119.070 0.036 0.000 2.610 101 H HA 0.243 4.802 4.556 0.004 0.000 0.336 101 H C -0.370 174.903 175.328 -0.092 0.000 1.087 101 H CA 0.269 56.315 56.048 -0.002 0.000 1.405 101 H CB 0.528 30.324 29.762 0.057 0.000 1.460 101 H HN -0.230 nan 8.280 nan 0.000 0.538 102 K N 6.492 126.474 120.400 -0.696 0.000 2.687 102 K HA 0.254 4.577 4.320 0.006 0.000 0.197 102 K C -2.569 173.665 176.600 -0.611 0.000 1.049 102 K CA -1.727 54.253 56.287 -0.511 0.000 1.030 102 K CB 1.222 33.582 32.500 -0.235 0.000 1.261 102 K HN 0.568 nan 8.250 nan 0.000 0.565 103 P HA -0.050 nan 4.420 nan 0.000 0.268 103 P C -0.286 176.896 177.300 -0.198 0.000 1.208 103 P CA -0.165 62.689 63.100 -0.410 0.000 0.777 103 P CB 0.565 32.020 31.700 -0.409 0.000 0.875 104 A N 2.486 125.242 122.820 -0.108 0.000 2.492 104 A HA 0.318 4.642 4.320 0.006 0.000 0.236 104 A C 0.397 177.975 177.584 -0.010 0.000 1.078 104 A CA 0.495 52.505 52.037 -0.045 0.000 0.773 104 A CB -0.198 18.791 19.000 -0.019 0.000 1.023 104 A HN 0.640 nan 8.150 nan 0.000 0.504 105 R N -0.305 120.203 120.500 0.014 0.000 2.643 105 R HA 0.594 4.938 4.340 0.006 0.000 0.269 105 R C -1.366 174.966 176.300 0.054 0.000 1.037 105 R CA -0.050 56.073 56.100 0.039 0.000 0.894 105 R CB 1.853 32.161 30.300 0.013 0.000 1.238 105 R HN 1.203 nan 8.270 nan 0.000 0.459 106 A N 2.206 125.073 122.820 0.079 0.000 2.414 106 A HA 0.691 5.015 4.320 0.006 0.000 0.306 106 A C -1.452 176.208 177.584 0.127 0.000 1.054 106 A CA -0.622 51.478 52.037 0.106 0.000 0.724 106 A CB 1.573 20.648 19.000 0.125 0.000 1.267 106 A HN 0.781 nan 8.150 nan 0.000 0.418 107 C N 2.875 122.258 119.300 0.138 0.000 2.797 107 C HA 1.006 5.469 4.460 0.006 0.000 0.306 107 C C -1.350 173.724 174.990 0.139 0.000 1.207 107 C CA -0.879 58.187 59.018 0.079 0.000 1.507 107 C CB 0.372 28.202 27.740 0.150 0.000 2.028 107 C HN 1.351 nan 8.230 nan 0.000 0.475 108 F N 2.490 122.379 119.950 -0.101 0.000 2.773 108 F HA 0.793 5.323 4.527 0.005 0.000 0.314 108 F C -0.645 175.085 175.800 -0.117 0.000 1.160 108 F CA -0.682 57.243 58.000 -0.125 0.000 0.920 108 F CB 0.750 39.696 39.000 -0.091 0.000 1.323 108 F HN 0.805 nan 8.300 nan 0.000 0.457 109 A N 1.583 124.428 122.820 0.042 0.000 2.274 109 A HA 0.853 5.177 4.320 0.006 0.000 0.309 109 A C -0.072 177.598 177.584 0.144 0.000 1.226 109 A CA -0.123 51.888 52.037 -0.042 0.000 0.853 109 A CB 0.228 19.209 19.000 -0.032 0.000 1.146 109 A HN 1.535 nan 8.150 nan 0.000 0.518 110 A N 1.566 124.410 122.820 0.039 0.000 2.272 110 A HA 0.610 4.934 4.320 0.006 0.000 0.275 110 A C 1.456 179.080 177.584 0.066 0.000 1.096 110 A CA 0.203 52.334 52.037 0.156 0.000 0.822 110 A CB 0.009 19.068 19.000 0.099 0.000 1.088 110 A HN 1.890 nan 8.150 nan 0.000 0.495 111 A N -0.347 122.512 122.820 0.064 0.000 1.968 111 A HA 0.474 4.798 4.320 0.006 0.000 0.217 111 A C 1.045 178.636 177.584 0.012 0.000 1.169 111 A CA 1.836 53.890 52.037 0.028 0.000 0.638 111 A CB -0.473 18.542 19.000 0.024 0.000 0.812 111 A HN 2.414 nan 8.150 nan 0.000 0.446 112 A N -1.901 120.928 122.820 0.015 0.000 2.590 112 A HA 0.604 4.928 4.320 0.006 0.000 0.294 112 A C -1.254 176.332 177.584 0.003 0.000 1.046 112 A CA -0.568 51.469 52.037 0.000 0.000 0.684 112 A CB 0.314 19.315 19.000 0.002 0.000 1.279 112 A HN 0.270 nan 8.150 nan 0.000 0.415 113 L N 0.961 122.180 121.223 -0.007 0.000 2.319 113 L HA 0.581 4.924 4.340 0.006 0.000 0.267 113 L C -2.242 174.640 176.870 0.021 0.000 1.011 113 L CA -2.301 52.539 54.840 -0.001 0.000 0.818 113 L CB 2.000 44.049 42.059 -0.017 0.000 1.316 113 L HN 0.485 nan 8.230 nan 0.000 0.432 114 P HA 0.024 nan 4.420 nan 0.000 0.265 114 P C -0.555 176.805 177.300 0.101 0.000 1.187 114 P CA 0.101 63.226 63.100 0.041 0.000 0.766 114 P CB 0.245 31.951 31.700 0.010 0.000 0.820 115 K N 1.754 122.219 120.400 0.109 0.000 3.209 115 K HA -0.224 4.100 4.320 0.006 0.000 0.289 115 K C 0.984 177.709 176.600 0.207 0.000 1.191 115 K CA 0.672 57.073 56.287 0.190 0.000 0.851 115 K CB -2.322 30.324 32.500 0.244 0.000 1.242 115 K HN 0.972 nan 8.250 nan 0.000 0.480 116 G N -0.583 108.258 108.800 0.069 0.000 2.153 116 G HA2 -0.302 3.662 3.960 0.006 0.000 0.252 116 G HA3 -0.302 3.662 3.960 0.006 0.000 0.252 116 G C 0.282 175.073 174.900 -0.181 0.000 0.994 116 G CA 0.480 45.545 45.100 -0.058 0.000 0.698 116 G HN 0.938 nan 8.290 nan 0.000 0.521 117 A N -0.526 122.279 122.820 -0.025 0.000 2.498 117 A HA 0.605 4.929 4.320 0.006 0.000 0.239 117 A C 1.529 179.057 177.584 -0.093 0.000 1.068 117 A CA 0.613 52.634 52.037 -0.027 0.000 0.766 117 A CB 0.231 19.359 19.000 0.214 0.000 1.003 117 A HN 0.807 nan 8.150 nan 0.000 0.497 118 L N 1.966 123.120 121.223 -0.116 0.000 2.418 118 L HA 0.135 4.478 4.340 0.006 0.000 0.218 118 L C 0.488 177.312 176.870 -0.077 0.000 1.125 118 L CA 0.581 55.369 54.840 -0.087 0.000 0.835 118 L CB -0.167 41.847 42.059 -0.074 0.000 0.953 118 L HN 0.528 nan 8.230 nan 0.000 0.454 119 V N -0.406 119.481 119.914 -0.046 0.000 2.969 119 V HA 0.423 4.547 4.120 0.006 0.000 0.304 119 V C -1.783 174.281 176.094 -0.049 0.000 1.192 119 V CA -0.492 61.744 62.300 -0.107 0.000 0.962 119 V CB 2.486 34.261 31.823 -0.080 0.000 1.045 119 V HN 0.189 nan 8.190 nan 0.000 0.428 120 E N 4.426 124.554 120.200 -0.119 0.000 2.278 120 E HA 0.708 5.061 4.350 0.006 0.000 0.272 120 E C -2.218 174.348 176.600 -0.056 0.000 0.890 120 E CA -0.560 55.809 56.400 -0.051 0.000 0.770 120 E CB 2.426 32.093 29.700 -0.055 0.000 1.212 120 E HN 0.584 nan 8.360 nan 0.000 0.415 121 V N 4.549 124.488 119.914 0.042 0.000 2.483 121 V HA 0.308 4.432 4.120 0.006 0.000 0.297 121 V C -0.365 175.800 176.094 0.118 0.000 1.027 121 V CA -0.721 61.645 62.300 0.110 0.000 0.855 121 V CB 1.477 33.460 31.823 0.266 0.000 0.995 121 V HN 0.755 nan 8.190 nan 0.000 0.424 122 E N 3.920 124.189 120.200 0.115 0.000 2.264 122 E HA 0.883 5.237 4.350 0.006 0.000 0.260 122 E C -0.607 176.081 176.600 0.148 0.000 0.961 122 E CA -0.752 55.719 56.400 0.118 0.000 0.834 122 E CB 2.371 32.131 29.700 0.101 0.000 1.230 122 E HN 0.801 nan 8.360 nan 0.000 0.412 123 C N -0.123 119.257 119.300 0.133 0.000 3.306 123 C HA 0.743 5.207 4.460 0.006 0.000 0.335 123 C C -1.014 174.016 174.990 0.067 0.000 1.382 123 C CA -0.980 58.113 59.018 0.124 0.000 1.254 123 C CB 0.153 27.993 27.740 0.167 0.000 1.555 123 C HN 1.010 nan 8.230 nan 0.000 0.463 124 I N 1.913 122.492 120.570 0.016 0.000 2.530 124 I HA 0.804 4.977 4.170 0.006 0.000 0.297 124 I C 0.013 176.082 176.117 -0.081 0.000 1.011 124 I CA -0.099 61.129 61.300 -0.119 0.000 1.107 124 I CB 1.762 39.641 38.000 -0.202 0.000 1.285 124 I HN 1.332 nan 8.210 nan 0.000 0.436 125 A N 4.306 127.052 122.820 -0.125 0.000 2.569 125 A HA 0.723 5.047 4.320 0.006 0.000 0.290 125 A C -0.848 176.684 177.584 -0.088 0.000 1.136 125 A CA -0.552 51.452 52.037 -0.055 0.000 0.710 125 A CB 1.864 20.863 19.000 -0.003 0.000 1.303 125 A HN 0.590 nan 8.150 nan 0.000 0.413 126 T N 0.279 114.806 114.554 -0.046 0.000 2.925 126 T HA 0.610 4.964 4.350 0.006 0.000 0.285 126 T C 0.158 174.843 174.700 -0.025 0.000 1.021 126 T CA -0.480 61.596 62.100 -0.041 0.000 1.042 126 T CB 0.134 68.987 68.868 -0.024 0.000 1.037 126 T HN 0.488 nan 8.240 nan 0.000 0.481 127 L N 0.000 121.214 121.223 -0.015 0.000 2.949 127 L HA 0.000 4.344 4.340 0.006 0.000 0.249 127 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 127 L CB 0.000 42.061 42.059 0.004 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502