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 2bdv_1_A DATA FIRST_RESID 2 DATA SEQUENCE CGRIAQKSAP EDYVEILWPN ARLXXXXVAG PRYNIPPGTR PLTXHRLVDQ DATA SEQUENCE AEALARLPWG YKPHGSSFFX INAKLETIER HGWPWKLXIG TGRILVPADG DATA SEQUENCE WYEWKALDSG PKPAKQPYYI HGDAPLLFAG LSAWRRGAEL DEAHGFAIVT DATA SEQUENCE NDALGGMVDV HDRRPVALPP ELAREWVDPA TPVARAKEIL RAGLPETAFS DATA SEQUENCE WYPVRQEVGS SKYQLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.163 174.990 0.289 0.000 1.270 2 C CA 0.000 59.068 59.018 0.084 0.000 1.963 2 C CB 0.000 27.643 27.740 -0.161 0.000 2.134 3 G N 2.159 111.159 108.800 0.332 0.000 3.159 3 G HA2 0.436 4.395 3.960 -0.002 0.000 0.232 3 G HA3 0.436 4.395 3.960 -0.002 0.000 0.232 3 G C 0.177 175.309 174.900 0.387 0.000 1.116 3 G CA 0.120 45.361 45.100 0.235 0.000 0.767 3 G HN 0.529 nan 8.290 nan 0.000 0.547 4 R N 0.029 120.923 120.500 0.658 0.000 2.561 4 R HA 0.559 4.898 4.340 -0.002 0.000 0.266 4 R C -1.043 175.716 176.300 0.765 0.000 1.091 4 R CA -0.680 55.845 56.100 0.709 0.000 0.927 4 R CB 1.222 31.917 30.300 0.658 0.000 1.240 4 R HN 0.179 nan 8.270 nan 0.000 0.449 5 I N -0.479 120.483 120.570 0.653 0.000 3.239 5 I HA 1.001 5.170 4.170 -0.002 0.000 0.314 5 I C -1.081 175.292 176.117 0.427 0.000 1.126 5 I CA -1.431 60.169 61.300 0.500 0.000 0.973 5 I CB 2.608 40.785 38.000 0.294 0.000 1.252 5 I HN 0.608 nan 8.210 nan 0.000 0.463 6 A N 1.884 124.891 122.820 0.312 0.000 2.359 6 A HA 0.654 4.973 4.320 -0.002 0.000 0.303 6 A C -0.995 176.727 177.584 0.232 0.000 1.066 6 A CA -0.480 51.718 52.037 0.269 0.000 0.730 6 A CB 1.550 20.678 19.000 0.214 0.000 1.211 6 A HN 0.746 nan 8.150 nan 0.000 0.439 7 Q N 1.972 121.912 119.800 0.233 0.000 2.674 7 Q HA 0.224 4.563 4.340 -0.002 0.000 0.249 7 Q C 0.131 176.291 176.000 0.266 0.000 1.011 7 Q CA -0.323 55.631 55.803 0.252 0.000 0.734 7 Q CB 1.207 30.055 28.738 0.184 0.000 1.201 7 Q HN 0.864 nan 8.270 nan 0.000 0.498 8 K N -1.179 119.377 120.400 0.260 0.000 2.360 8 K HA 0.280 4.599 4.320 -0.002 0.000 0.196 8 K C 0.531 177.172 176.600 0.069 0.000 1.049 8 K CA -0.146 56.242 56.287 0.168 0.000 1.049 8 K CB 0.727 33.330 32.500 0.171 0.000 0.881 8 K HN 0.053 nan 8.250 nan 0.000 0.542 9 S N 1.566 117.282 115.700 0.026 0.000 2.614 9 S HA 0.427 4.896 4.470 -0.002 0.000 0.265 9 S C 0.096 174.528 174.600 -0.280 0.000 1.303 9 S CA -0.654 57.442 58.200 -0.173 0.000 1.000 9 S CB 1.094 64.097 63.200 -0.328 0.000 0.935 9 S HN 0.426 nan 8.310 nan 0.000 0.551 10 A N 3.217 125.883 122.820 -0.256 0.000 2.498 10 A HA 0.297 4.616 4.320 -0.002 0.000 0.239 10 A C -0.941 176.441 177.584 -0.336 0.000 1.068 10 A CA -1.075 50.840 52.037 -0.204 0.000 0.766 10 A CB -0.284 18.634 19.000 -0.137 0.000 1.003 10 A HN 0.612 nan 8.150 nan 0.000 0.497 11 P HA -0.244 nan 4.420 nan 0.000 0.216 11 P C 1.059 178.314 177.300 -0.076 0.000 1.150 11 P CA 1.663 64.719 63.100 -0.074 0.000 0.837 11 P CB 0.049 31.778 31.700 0.049 0.000 0.786 12 E N 0.373 120.529 120.200 -0.074 0.000 2.265 12 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 12 E C 1.085 177.647 176.600 -0.065 0.000 0.996 12 E CA 1.179 57.559 56.400 -0.034 0.000 0.832 12 E CB -0.995 28.690 29.700 -0.024 0.000 0.756 12 E HN 0.191 nan 8.360 nan 0.000 0.491 13 D N 0.374 120.667 120.400 -0.179 0.000 2.144 13 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 13 D C 1.675 177.904 176.300 -0.120 0.000 0.978 13 D CA 0.902 54.792 54.000 -0.182 0.000 0.833 13 D CB -0.388 40.247 40.800 -0.274 0.000 0.961 13 D HN 0.271 nan 8.370 nan 0.000 0.470 14 Y N 0.704 120.981 120.300 -0.038 0.000 2.200 14 Y HA -0.106 4.443 4.550 -0.002 0.000 0.290 14 Y C 2.564 178.406 175.900 -0.096 0.000 1.137 14 Y CA 0.123 58.175 58.100 -0.081 0.000 1.163 14 Y CB -1.000 37.404 38.460 -0.094 0.000 0.988 14 Y HN -0.151 nan 8.280 nan 0.000 0.518 15 V N 0.072 120.059 119.914 0.121 0.000 2.343 15 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 15 V C 2.371 178.532 176.094 0.110 0.000 1.051 15 V CA 2.108 64.490 62.300 0.136 0.000 1.036 15 V CB -0.573 31.384 31.823 0.223 0.000 0.654 15 V HN 0.273 nan 8.190 nan 0.000 0.451 16 E N 0.560 120.803 120.200 0.072 0.000 2.118 16 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 16 E C 1.904 178.523 176.600 0.032 0.000 0.992 16 E CA 1.725 58.158 56.400 0.055 0.000 0.804 16 E CB -0.328 29.385 29.700 0.021 0.000 0.741 16 E HN 0.630 nan 8.360 nan 0.000 0.458 17 I N -0.379 120.193 120.570 0.004 0.000 2.333 17 I HA -0.152 4.017 4.170 -0.002 0.000 0.246 17 I C 2.181 178.252 176.117 -0.076 0.000 1.106 17 I CA 0.536 61.823 61.300 -0.021 0.000 1.411 17 I CB -0.170 37.823 38.000 -0.012 0.000 1.082 17 I HN 0.212 nan 8.210 nan 0.000 0.420 18 L N -0.004 121.114 121.223 -0.175 0.000 2.068 18 L HA -0.019 4.320 4.340 -0.002 0.000 0.204 18 L C 0.463 177.134 176.870 -0.332 0.000 1.076 18 L CA 1.531 56.133 54.840 -0.396 0.000 0.753 18 L CB -0.107 41.469 42.059 -0.805 0.000 0.910 18 L HN 0.132 nan 8.230 nan 0.000 0.439 19 W N 1.274 122.585 121.300 0.018 0.000 2.149 19 W HA 0.397 5.056 4.660 -0.002 0.000 0.291 19 W C -2.242 174.282 176.519 0.009 0.000 0.875 19 W CA -2.908 54.444 57.345 0.012 0.000 1.885 19 W CB -0.804 28.660 29.460 0.007 0.000 2.062 19 W HN 0.079 nan 8.180 nan 0.000 0.391 20 P HA -0.146 nan 4.420 nan 0.000 0.262 20 P C 0.429 177.791 177.300 0.103 0.000 1.182 20 P CA 0.936 64.100 63.100 0.105 0.000 0.761 20 P CB 0.397 32.138 31.700 0.069 0.000 0.795 21 N N 2.882 121.627 118.700 0.076 0.000 2.537 21 N HA -0.099 4.640 4.740 -0.002 0.000 0.286 21 N C -1.224 174.321 175.510 0.060 0.000 1.245 21 N CA 1.140 54.224 53.050 0.055 0.000 0.704 21 N CB -1.305 37.206 38.487 0.040 0.000 0.910 21 N HN 0.573 nan 8.380 nan 0.000 0.542 22 A N 2.179 125.037 122.820 0.063 0.000 1.757 22 A HA 0.234 4.553 4.320 -0.002 0.000 0.239 22 A C -0.031 177.581 177.584 0.046 0.000 1.739 22 A CA -0.725 51.335 52.037 0.037 0.000 1.801 22 A CB 0.088 19.107 19.000 0.032 0.000 0.739 22 A HN 0.438 nan 8.150 nan 0.000 0.864 23 R N 0.219 120.739 120.500 0.032 0.000 2.905 23 R HA 0.563 4.902 4.340 -0.002 0.000 0.273 23 R C 0.104 176.413 176.300 0.015 0.000 1.033 23 R CA 0.166 56.288 56.100 0.035 0.000 1.182 23 R CB 0.020 30.331 30.300 0.020 0.000 1.097 23 R HN 0.595 nan 8.270 nan 0.000 0.504 30 A N 4.333 127.177 122.820 0.041 0.000 2.577 30 A HA 0.771 5.090 4.320 -0.002 0.000 0.195 30 A C 1.040 178.655 177.584 0.051 0.000 1.407 30 A CA 0.936 53.002 52.037 0.047 0.000 1.056 30 A CB -0.268 18.765 19.000 0.056 0.000 1.165 30 A HN 2.804 nan 8.150 nan 0.000 0.472 31 G N 0.528 109.356 108.800 0.048 0.000 2.705 31 G HA2 0.123 4.082 3.960 -0.002 0.000 0.686 31 G HA3 0.123 4.082 3.960 -0.002 0.000 0.686 31 G C -2.598 172.343 174.900 0.069 0.000 1.285 31 G CA -0.291 44.838 45.100 0.049 0.000 0.800 31 G HN 0.593 nan 8.290 nan 0.000 0.611 32 P HA 0.455 nan 4.420 nan 0.000 0.275 32 P C -0.690 176.688 177.300 0.130 0.000 1.228 32 P CA -0.243 62.917 63.100 0.099 0.000 0.786 32 P CB 0.861 32.608 31.700 0.077 0.000 0.927 33 R N 2.380 122.983 120.500 0.171 0.000 2.337 33 R HA 0.169 4.508 4.340 -0.002 0.000 0.319 33 R C 0.093 176.556 176.300 0.272 0.000 0.954 33 R CA -0.661 55.558 56.100 0.197 0.000 0.840 33 R CB 0.591 30.998 30.300 0.179 0.000 1.164 33 R HN 0.568 nan 8.270 nan 0.000 0.472 34 Y N 1.914 122.290 120.300 0.126 0.000 2.490 34 Y HA 0.103 4.652 4.550 -0.002 0.000 0.285 34 Y C 0.108 176.156 175.900 0.247 0.000 1.117 34 Y CA 0.339 58.530 58.100 0.152 0.000 1.262 34 Y CB 0.447 38.956 38.460 0.081 0.000 1.043 34 Y HN 0.471 nan 8.280 nan 0.000 0.553 35 N N 0.883 119.688 118.700 0.175 0.000 2.623 35 N HA 0.316 5.055 4.740 -0.002 0.000 0.256 35 N C -1.904 173.708 175.510 0.170 0.000 1.045 35 N CA -0.170 52.926 53.050 0.077 0.000 0.863 35 N CB 0.225 38.717 38.487 0.009 0.000 1.182 35 N HN 0.053 nan 8.380 nan 0.000 0.523 36 I N 4.828 125.557 120.570 0.265 0.000 2.382 36 I HA 0.474 4.643 4.170 -0.002 0.000 0.285 36 I C -2.241 174.165 176.117 0.482 0.000 1.007 36 I CA -1.804 59.697 61.300 0.334 0.000 1.142 36 I CB 2.043 40.244 38.000 0.334 0.000 1.289 36 I HN 0.329 nan 8.210 nan 0.000 0.453 37 P HA 0.542 nan 4.420 nan 0.000 0.288 37 P C -2.843 174.495 177.300 0.063 0.000 1.297 37 P CA -2.597 60.627 63.100 0.207 0.000 0.864 37 P CB 1.095 32.842 31.700 0.077 0.000 1.237 38 P HA 0.168 nan 4.420 nan 0.000 0.270 38 P C 0.847 178.127 177.300 -0.033 0.000 1.223 38 P CA 1.275 63.969 63.100 -0.677 0.000 0.785 38 P CB -0.163 31.071 31.700 -0.777 0.000 0.923 39 G N -0.361 108.530 108.800 0.151 0.000 2.175 39 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.244 39 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.244 39 G C 0.367 175.361 174.900 0.157 0.000 0.982 39 G CA 0.407 45.620 45.100 0.188 0.000 0.641 39 G HN 0.829 nan 8.290 nan 0.000 0.527 40 T N -2.484 112.196 114.554 0.210 0.000 2.844 40 T HA 0.762 5.111 4.350 -0.002 0.000 0.274 40 T C 0.024 174.864 174.700 0.233 0.000 0.991 40 T CA -0.804 61.419 62.100 0.205 0.000 0.983 40 T CB 1.667 70.669 68.868 0.223 0.000 1.310 40 T HN 0.130 nan 8.240 nan 0.000 0.596 41 R N 1.645 122.266 120.500 0.202 0.000 2.790 41 R HA 0.382 4.721 4.340 -0.002 0.000 0.274 41 R C -2.823 173.596 176.300 0.198 0.000 1.334 41 R CA -1.856 54.362 56.100 0.197 0.000 1.543 41 R CB 0.302 30.680 30.300 0.130 0.000 1.154 41 R HN 0.516 nan 8.270 nan 0.000 0.601 42 P HA 0.122 nan 4.420 nan 0.000 0.274 42 P C 0.306 177.668 177.300 0.104 0.000 1.237 42 P CA -0.481 62.725 63.100 0.177 0.000 0.793 42 P CB 0.785 32.586 31.700 0.168 0.000 0.977 43 L N 1.193 122.439 121.223 0.037 0.000 2.485 43 L HA 0.263 4.602 4.340 -0.002 0.000 0.275 43 L C 1.178 177.982 176.870 -0.110 0.000 1.207 43 L CA 0.856 55.690 54.840 -0.010 0.000 0.855 43 L CB 0.046 42.114 42.059 0.014 0.000 1.114 43 L HN 0.585 nan 8.230 nan 0.000 0.485 47 R N 0.635 121.405 120.500 0.450 0.000 2.711 47 R HA 0.309 4.648 4.340 -0.002 0.000 0.350 47 R C 0.240 176.688 176.300 0.246 0.000 1.146 47 R CA -0.098 56.175 56.100 0.290 0.000 1.190 47 R CB 0.287 30.687 30.300 0.166 0.000 1.312 47 R HN 0.502 nan 8.270 nan 0.000 0.635 48 L N 0.039 121.470 121.223 0.348 0.000 2.217 48 L HA 0.071 4.410 4.340 -0.002 0.000 0.211 48 L C 0.500 177.422 176.870 0.086 0.000 1.107 48 L CA 0.870 55.769 54.840 0.098 0.000 0.783 48 L CB 0.206 42.215 42.059 -0.084 0.000 0.919 48 L HN -0.014 nan 8.230 nan 0.000 0.442 49 V N 0.368 120.385 119.914 0.172 0.000 2.334 49 V HA 0.210 4.329 4.120 -0.002 0.000 0.281 49 V C -0.360 175.776 176.094 0.071 0.000 1.016 49 V CA -0.707 61.653 62.300 0.100 0.000 0.832 49 V CB 1.182 33.098 31.823 0.156 0.000 0.999 49 V HN 0.253 nan 8.190 nan 0.000 0.439 50 D N 3.799 124.216 120.400 0.028 0.000 2.751 50 D HA -0.236 4.403 4.640 -0.002 0.000 0.233 50 D C 1.173 177.479 176.300 0.011 0.000 1.149 50 D CA 1.290 55.297 54.000 0.013 0.000 0.682 50 D CB -0.719 40.087 40.800 0.010 0.000 1.068 50 D HN 0.982 nan 8.370 nan 0.000 0.429 51 Q N -3.974 115.838 119.800 0.020 0.000 2.332 51 Q HA -0.299 4.040 4.340 -0.002 0.000 0.222 51 Q C 0.372 176.368 176.000 -0.007 0.000 0.758 51 Q CA 1.480 57.291 55.803 0.014 0.000 1.355 51 Q CB -1.500 27.236 28.738 -0.003 0.000 1.705 51 Q HN 0.638 nan 8.270 nan 0.000 0.638 52 A N 1.150 123.967 122.820 -0.004 0.000 2.409 52 A HA 0.362 4.681 4.320 -0.002 0.000 0.262 52 A C 0.066 177.587 177.584 -0.106 0.000 1.113 52 A CA -0.253 51.747 52.037 -0.061 0.000 0.790 52 A CB 0.418 19.396 19.000 -0.036 0.000 1.046 52 A HN 0.194 nan 8.150 nan 0.000 0.496 53 E N 0.532 120.552 120.200 -0.301 0.000 2.360 53 E HA 0.501 4.850 4.350 -0.002 0.000 0.269 53 E C 0.160 176.529 176.600 -0.385 0.000 1.022 53 E CA 0.894 56.945 56.400 -0.582 0.000 0.887 53 E CB 1.045 29.854 29.700 -1.486 0.000 0.990 53 E HN 0.862 nan 8.360 nan 0.000 0.426 54 A N 2.623 125.332 122.820 -0.184 0.000 2.594 54 A HA 0.704 5.023 4.320 -0.002 0.000 0.291 54 A C -1.816 175.749 177.584 -0.032 0.000 1.105 54 A CA -0.766 51.193 52.037 -0.131 0.000 0.694 54 A CB 1.208 20.090 19.000 -0.197 0.000 1.291 54 A HN 0.427 nan 8.150 nan 0.000 0.410 55 L N 0.968 122.178 121.223 -0.022 0.000 2.377 55 L HA 0.838 5.177 4.340 -0.002 0.000 0.270 55 L C -0.166 176.683 176.870 -0.036 0.000 0.991 55 L CA 0.317 55.161 54.840 0.007 0.000 0.851 55 L CB 0.861 42.974 42.059 0.091 0.000 1.218 55 L HN 1.432 nan 8.230 nan 0.000 0.420 56 A N 4.609 127.387 122.820 -0.070 0.000 2.564 56 A HA 0.831 5.150 4.320 -0.002 0.000 0.288 56 A C -1.020 176.549 177.584 -0.026 0.000 1.164 56 A CA -0.881 51.131 52.037 -0.043 0.000 0.712 56 A CB 1.465 20.432 19.000 -0.056 0.000 1.303 56 A HN 0.580 nan 8.150 nan 0.000 0.418 57 R N 0.130 120.615 120.500 -0.025 0.000 2.255 57 R HA 0.566 4.905 4.340 -0.002 0.000 0.326 57 R C -1.522 174.769 176.300 -0.015 0.000 0.986 57 R CA -0.455 55.652 56.100 0.012 0.000 0.847 57 R CB 0.861 31.183 30.300 0.037 0.000 1.111 57 R HN 0.444 nan 8.270 nan 0.000 0.452 58 L N 4.715 125.988 121.223 0.083 0.000 2.333 58 L HA 0.516 4.854 4.340 -0.002 0.000 0.269 58 L C -2.309 174.773 176.870 0.354 0.000 1.010 58 L CA -2.561 52.356 54.840 0.128 0.000 0.818 58 L CB 1.696 43.842 42.059 0.145 0.000 1.306 58 L HN 0.396 nan 8.230 nan 0.000 0.430 59 P HA 0.005 nan 4.420 nan 0.000 0.276 59 P C -1.278 176.031 177.300 0.015 0.000 1.243 59 P CA -0.153 63.075 63.100 0.214 0.000 0.768 59 P CB 0.261 32.087 31.700 0.211 0.000 0.856 60 W N 5.501 126.557 121.300 -0.408 0.000 2.332 60 W HA 0.543 5.202 4.660 -0.002 0.000 0.306 60 W C -0.011 176.210 176.519 -0.497 0.000 1.149 60 W CA -0.002 56.735 57.345 -1.012 0.000 1.271 60 W CB -0.011 29.091 29.460 -0.598 0.000 1.243 60 W HN 0.661 nan 8.180 nan 0.000 0.459 61 G N 5.586 114.128 108.800 -0.430 0.000 2.951 61 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.508 61 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.508 61 G C -2.276 172.376 174.900 -0.413 0.000 1.203 61 G CA -1.178 43.379 45.100 -0.905 0.000 1.209 61 G HN 0.631 nan 8.290 nan 0.000 0.552 62 Y N 3.116 123.180 120.300 -0.393 0.000 2.341 62 Y HA 0.684 5.233 4.550 -0.002 0.000 0.340 62 Y C 0.278 176.146 175.900 -0.054 0.000 0.997 62 Y CA -1.230 56.816 58.100 -0.090 0.000 1.149 62 Y CB 1.426 39.932 38.460 0.076 0.000 1.171 62 Y HN 0.479 nan 8.280 nan 0.000 0.494 63 K N 9.590 129.713 120.400 -0.461 0.000 2.473 63 K HA 0.386 4.705 4.320 -0.002 0.000 0.246 63 K C -2.841 173.388 176.600 -0.618 0.000 1.011 63 K CA -2.313 53.763 56.287 -0.353 0.000 0.984 63 K CB 0.796 33.306 32.500 0.018 0.000 1.250 63 K HN 0.434 nan 8.250 nan 0.000 0.454 64 P HA -0.124 nan 4.420 nan 0.000 0.264 64 P C 0.389 177.670 177.300 -0.031 0.000 1.183 64 P CA 0.375 63.245 63.100 -0.384 0.000 0.763 64 P CB 0.608 32.261 31.700 -0.079 0.000 0.807 65 H N 2.842 121.886 119.070 -0.045 0.000 2.394 65 H HA -0.144 4.411 4.556 -0.002 0.000 0.297 65 H C 1.502 176.840 175.328 0.017 0.000 1.113 65 H CA 1.526 57.573 56.048 -0.002 0.000 1.277 65 H CB -0.054 29.725 29.762 0.029 0.000 1.370 65 H HN 0.624 nan 8.280 nan 0.000 0.506 66 G N -0.556 108.237 108.800 -0.012 0.000 3.434 66 G HA2 0.251 4.210 3.960 -0.002 0.000 0.258 66 G HA3 0.251 4.210 3.960 -0.002 0.000 0.258 66 G C -0.561 174.306 174.900 -0.055 0.000 1.128 66 G CA -0.073 44.961 45.100 -0.111 0.000 0.792 66 G HN 0.182 nan 8.290 nan 0.000 0.539 67 S N -1.296 114.401 115.700 -0.004 0.000 2.671 67 S HA 0.458 4.927 4.470 -0.002 0.000 0.277 67 S C 0.570 175.145 174.600 -0.041 0.000 1.165 67 S CA -0.109 58.070 58.200 -0.035 0.000 0.822 67 S CB 1.575 64.806 63.200 0.053 0.000 1.150 67 S HN 0.288 nan 8.310 nan 0.000 0.479 68 S N 0.414 116.042 115.700 -0.120 0.000 2.583 68 S HA 0.422 4.891 4.470 -0.002 0.000 0.239 68 S C -0.370 174.243 174.600 0.023 0.000 0.966 68 S CA -0.230 57.928 58.200 -0.071 0.000 0.973 68 S CB -0.474 62.654 63.200 -0.119 0.000 0.794 68 S HN 0.360 nan 8.310 nan 0.000 0.463 69 F N 2.067 122.034 119.950 0.028 0.000 2.399 69 F HA 0.628 5.154 4.527 -0.002 0.000 0.342 69 F C 0.044 175.898 175.800 0.090 0.000 1.106 69 F CA -2.032 55.999 58.000 0.051 0.000 1.196 69 F CB 0.562 39.586 39.000 0.039 0.000 1.163 69 F HN 0.285 nan 8.300 nan 0.000 0.547 73 N N 2.364 121.069 118.700 0.008 0.000 2.240 73 N HA 0.755 5.494 4.740 -0.002 0.000 0.302 73 N C -0.961 174.452 175.510 -0.161 0.000 1.106 73 N CA -0.006 53.010 53.050 -0.057 0.000 0.778 73 N CB 2.538 40.990 38.487 -0.058 0.000 1.431 73 N HN 0.337 nan 8.380 nan 0.000 0.479 74 A N 1.176 123.744 122.820 -0.421 0.000 2.293 74 A HA 0.255 4.574 4.320 -0.002 0.000 0.312 74 A C 0.172 177.498 177.584 -0.430 0.000 1.309 74 A CA -0.716 50.836 52.037 -0.808 0.000 0.839 74 A CB 0.281 18.244 19.000 -1.728 0.000 1.155 74 A HN 0.574 nan 8.150 nan 0.000 0.501 75 K N 3.715 124.033 120.400 -0.137 0.000 2.437 75 K HA -0.005 4.314 4.320 -0.002 0.000 0.277 75 K C 1.059 177.612 176.600 -0.078 0.000 1.073 75 K CA -0.378 55.871 56.287 -0.064 0.000 1.105 75 K CB 0.295 32.821 32.500 0.044 0.000 0.881 75 K HN 0.754 nan 8.250 nan 0.000 0.475 76 L N 4.338 125.494 121.223 -0.111 0.000 2.021 76 L HA -0.245 4.094 4.340 -0.002 0.000 0.215 76 L C 1.778 178.638 176.870 -0.017 0.000 1.074 76 L CA 2.279 57.064 54.840 -0.091 0.000 0.760 76 L CB -0.729 41.266 42.059 -0.107 0.000 0.889 76 L HN 0.911 nan 8.230 nan 0.000 0.433 77 E N -1.160 119.042 120.200 0.002 0.000 2.106 77 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 77 E C 1.870 178.517 176.600 0.078 0.000 0.984 77 E CA 1.645 58.066 56.400 0.035 0.000 0.806 77 E CB 0.104 29.820 29.700 0.028 0.000 0.750 77 E HN 0.511 nan 8.360 nan 0.000 0.458 78 T N 0.871 115.491 114.554 0.111 0.000 2.833 78 T HA -0.092 4.257 4.350 -0.002 0.000 0.269 78 T C 1.757 176.577 174.700 0.200 0.000 1.054 78 T CA 1.049 63.255 62.100 0.175 0.000 1.135 78 T CB -0.093 68.935 68.868 0.267 0.000 0.869 78 T HN 0.208 nan 8.240 nan 0.000 0.466 79 I N 0.714 121.389 120.570 0.175 0.000 2.353 79 I HA -0.081 4.087 4.170 -0.002 0.000 0.248 79 I C 2.623 178.838 176.117 0.163 0.000 1.119 79 I CA 0.906 62.309 61.300 0.171 0.000 1.417 79 I CB -0.288 37.770 38.000 0.096 0.000 1.078 79 I HN 0.105 nan 8.210 nan 0.000 0.421 80 E N 1.112 121.384 120.200 0.120 0.000 2.072 80 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 80 E C 2.024 178.703 176.600 0.132 0.000 0.985 80 E CA 0.940 57.406 56.400 0.110 0.000 0.801 80 E CB -0.240 29.501 29.700 0.068 0.000 0.750 80 E HN 0.390 nan 8.360 nan 0.000 0.452 81 R N 0.517 121.095 120.500 0.131 0.000 2.328 81 R HA -0.004 4.335 4.340 -0.002 0.000 0.200 81 R C 0.179 176.605 176.300 0.210 0.000 0.983 81 R CA 0.006 56.188 56.100 0.137 0.000 1.062 81 R CB -1.032 29.333 30.300 0.108 0.000 0.956 81 R HN 0.404 nan 8.270 nan 0.000 0.479 82 H N -0.288 118.841 119.070 0.097 0.000 2.672 82 H HA -0.145 4.410 4.556 -0.002 0.000 0.325 82 H C -0.155 175.243 175.328 0.116 0.000 1.158 82 H CA 0.637 56.748 56.048 0.105 0.000 1.134 82 H CB -0.980 28.829 29.762 0.080 0.000 1.553 82 H HN 0.425 nan 8.280 nan 0.000 0.419 83 G N 0.461 109.302 108.800 0.068 0.000 2.521 83 G HA2 0.322 4.280 3.960 -0.002 0.000 0.323 83 G HA3 0.322 4.280 3.960 -0.002 0.000 0.323 83 G C -0.694 174.223 174.900 0.029 0.000 1.211 83 G CA -0.485 44.662 45.100 0.078 0.000 0.979 83 G HN 0.357 nan 8.290 nan 0.000 0.490 84 W N 1.697 122.924 121.300 -0.123 0.000 2.181 84 W HA 0.430 5.089 4.660 -0.002 0.000 0.335 84 W C -1.348 174.933 176.519 -0.397 0.000 1.310 84 W CA -1.495 55.725 57.345 -0.208 0.000 1.226 84 W CB 1.366 30.745 29.460 -0.135 0.000 1.155 84 W HN 0.336 nan 8.180 nan 0.000 0.565 85 P HA 0.077 nan 4.420 nan 0.000 0.282 85 P C 0.609 177.403 177.300 -0.843 0.000 1.327 85 P CA 0.430 62.595 63.100 -1.558 0.000 0.949 85 P CB 0.045 30.422 31.700 -2.206 0.000 1.445 86 W N 2.978 124.098 121.300 -0.300 0.000 2.387 86 W HA -0.111 4.548 4.660 -0.002 0.000 0.272 86 W C 2.130 178.527 176.519 -0.204 0.000 1.224 86 W CA 0.681 57.898 57.345 -0.212 0.000 1.210 86 W CB -0.705 28.680 29.460 -0.125 0.000 1.125 86 W HN 0.049 nan 8.180 nan 0.000 0.572 87 K N 0.742 121.055 120.400 -0.146 0.000 2.360 87 K HA -0.066 4.253 4.320 -0.002 0.000 0.201 87 K C 0.678 177.176 176.600 -0.169 0.000 1.046 87 K CA 0.761 56.805 56.287 -0.405 0.000 0.945 87 K CB -0.539 31.468 32.500 -0.823 0.000 0.750 87 K HN 0.218 nan 8.250 nan 0.000 0.464 91 G N 0.137 108.911 108.800 -0.043 0.000 2.437 91 G HA2 0.048 4.007 3.960 -0.002 0.000 0.212 91 G HA3 0.048 4.007 3.960 -0.002 0.000 0.212 91 G C 1.160 175.998 174.900 -0.102 0.000 1.174 91 G CA 1.394 46.457 45.100 -0.061 0.000 0.811 91 G HN 0.451 nan 8.290 nan 0.000 0.537 92 T N -3.430 111.073 114.554 -0.086 0.000 3.043 92 T HA 0.369 4.718 4.350 -0.002 0.000 0.272 92 T C 1.562 176.206 174.700 -0.093 0.000 0.990 92 T CA 0.841 62.888 62.100 -0.087 0.000 0.897 92 T CB 0.990 69.823 68.868 -0.059 0.000 1.111 92 T HN 0.232 nan 8.240 nan 0.000 0.529 93 G N 1.233 109.972 108.800 -0.101 0.000 3.651 93 G HA2 0.265 4.224 3.960 -0.002 0.000 0.279 93 G HA3 0.265 4.224 3.960 -0.002 0.000 0.279 93 G C 0.277 175.119 174.900 -0.098 0.000 1.024 93 G CA -0.795 44.261 45.100 -0.074 0.000 0.813 93 G HN 0.349 nan 8.290 nan 0.000 0.518 94 R N 0.969 121.330 120.500 -0.232 0.000 2.370 94 R HA 0.441 4.779 4.340 -0.002 0.000 0.309 94 R C 0.036 176.257 176.300 -0.131 0.000 1.059 94 R CA 0.246 56.122 56.100 -0.374 0.000 0.981 94 R CB 0.537 30.151 30.300 -1.143 0.000 0.972 94 R HN 0.518 nan 8.270 nan 0.000 0.437 95 I N -0.713 119.933 120.570 0.126 0.000 3.264 95 I HA 0.572 4.741 4.170 -0.002 0.000 0.315 95 I C -1.235 175.001 176.117 0.199 0.000 1.154 95 I CA -1.431 59.950 61.300 0.135 0.000 0.962 95 I CB 1.881 39.870 38.000 -0.019 0.000 1.265 95 I HN 0.331 nan 8.210 nan 0.000 0.463 96 L N 2.596 123.838 121.223 0.031 0.000 2.362 96 L HA 0.669 5.008 4.340 -0.002 0.000 0.271 96 L C -1.023 175.696 176.870 -0.252 0.000 1.002 96 L CA -1.087 53.699 54.840 -0.091 0.000 0.818 96 L CB 2.192 44.182 42.059 -0.115 0.000 1.298 96 L HN 0.374 nan 8.230 nan 0.000 0.420 97 V N 3.514 123.243 119.914 -0.308 0.000 2.326 97 V HA 0.333 4.452 4.120 -0.002 0.000 0.281 97 V C -2.089 173.694 176.094 -0.518 0.000 1.015 97 V CA -1.540 60.519 62.300 -0.401 0.000 0.823 97 V CB 1.413 33.014 31.823 -0.370 0.000 1.009 97 V HN 0.563 nan 8.190 nan 0.000 0.436 98 P HA 0.484 nan 4.420 nan 0.000 0.271 98 P C -0.678 176.094 177.300 -0.880 0.000 1.218 98 P CA 0.000 62.563 63.100 -0.896 0.000 0.780 98 P CB 1.691 32.552 31.700 -1.398 0.000 0.901 99 A N 1.952 124.311 122.820 -0.768 0.000 2.577 99 A HA 0.298 4.617 4.320 -0.002 0.000 0.297 99 A C 0.392 177.903 177.584 -0.122 0.000 1.060 99 A CA -0.556 51.216 52.037 -0.441 0.000 0.697 99 A CB 0.652 19.272 19.000 -0.632 0.000 1.281 99 A HN 0.467 nan 8.150 nan 0.000 0.402 100 D N 0.677 121.153 120.400 0.127 0.000 2.323 100 D HA 0.306 4.944 4.640 -0.002 0.000 0.209 100 D C 0.923 177.382 176.300 0.266 0.000 0.973 100 D CA 1.896 56.036 54.000 0.234 0.000 0.874 100 D CB 0.766 41.743 40.800 0.295 0.000 0.930 100 D HN 1.016 nan 8.370 nan 0.000 0.521 101 G N 0.263 109.216 108.800 0.254 0.000 2.320 101 G HA2 0.358 4.317 3.960 -0.002 0.000 0.296 101 G HA3 0.358 4.317 3.960 -0.002 0.000 0.296 101 G C -2.214 172.842 174.900 0.259 0.000 1.306 101 G CA -0.547 44.616 45.100 0.106 0.000 0.836 101 G HN 0.170 nan 8.290 nan 0.000 0.517 102 W N -1.457 119.692 121.300 -0.253 0.000 3.042 102 W HA 0.842 5.501 4.660 -0.002 0.000 0.342 102 W C -2.131 174.165 176.519 -0.371 0.000 1.240 102 W CA -1.864 55.397 57.345 -0.141 0.000 1.166 102 W CB 0.920 30.395 29.460 0.024 0.000 1.469 102 W HN 0.561 nan 8.180 nan 0.000 0.579 103 Y N 1.223 121.586 120.300 0.105 0.000 2.468 103 Y HA 0.596 5.145 4.550 -0.002 0.000 0.342 103 Y C -0.064 175.772 175.900 -0.107 0.000 1.021 103 Y CA -1.227 56.741 58.100 -0.221 0.000 1.079 103 Y CB 2.220 40.423 38.460 -0.428 0.000 1.226 103 Y HN 0.394 nan 8.280 nan 0.000 0.460 104 E N 1.869 121.971 120.200 -0.164 0.000 2.292 104 E HA 0.259 4.608 4.350 -0.002 0.000 0.272 104 E C -1.595 174.969 176.600 -0.059 0.000 0.881 104 E CA -0.810 55.629 56.400 0.065 0.000 0.754 104 E CB 2.098 31.797 29.700 -0.002 0.000 1.201 104 E HN 0.529 nan 8.360 nan 0.000 0.425 105 W N 2.263 123.586 121.300 0.039 0.000 2.391 105 W HA 0.303 4.962 4.660 -0.001 0.000 0.311 105 W C 0.122 176.660 176.519 0.032 0.000 1.087 105 W CA -0.788 56.587 57.345 0.050 0.000 1.209 105 W CB 1.656 31.104 29.460 -0.020 0.000 1.273 105 W HN 0.265 nan 8.180 nan 0.000 0.482 106 K N 2.909 123.459 120.400 0.251 0.000 2.267 106 K HA 0.430 4.749 4.320 -0.002 0.000 0.282 106 K C -0.182 176.495 176.600 0.127 0.000 1.078 106 K CA -0.230 56.141 56.287 0.141 0.000 0.903 106 K CB 0.735 33.337 32.500 0.170 0.000 1.111 106 K HN 0.415 nan 8.250 nan 0.000 0.475 107 A N 5.535 128.382 122.820 0.046 0.000 2.522 107 A HA 0.142 4.461 4.320 -0.002 0.000 0.256 107 A C 0.513 178.117 177.584 0.033 0.000 1.086 107 A CA 0.066 52.117 52.037 0.023 0.000 0.763 107 A CB -0.262 18.701 19.000 -0.061 0.000 1.024 107 A HN 0.926 nan 8.150 nan 0.000 0.502 108 L N 1.737 122.992 121.223 0.054 0.000 2.567 108 L HA 0.208 4.547 4.340 -0.002 0.000 0.225 108 L C 0.238 177.129 176.870 0.035 0.000 1.119 108 L CA 0.232 55.104 54.840 0.053 0.000 0.871 108 L CB -0.365 41.734 42.059 0.066 0.000 1.036 108 L HN 0.908 nan 8.230 nan 0.000 0.459 109 D N -3.233 117.182 120.400 0.024 0.000 2.710 109 D HA 0.196 4.835 4.640 -0.002 0.000 0.276 109 D C -0.767 175.540 176.300 0.011 0.000 1.267 109 D CA -0.482 53.529 54.000 0.019 0.000 0.772 109 D CB 1.131 41.945 40.800 0.024 0.000 1.299 109 D HN -0.276 nan 8.370 nan 0.000 0.421 110 S N -1.085 114.623 115.700 0.013 0.000 2.481 110 S HA 0.780 5.249 4.470 -0.002 0.000 0.267 110 S C 0.720 175.331 174.600 0.018 0.000 1.174 110 S CA 0.352 58.560 58.200 0.014 0.000 1.027 110 S CB 0.036 63.246 63.200 0.017 0.000 1.117 110 S HN 1.226 nan 8.310 nan 0.000 0.495 111 G N 1.654 110.466 108.800 0.020 0.000 2.888 111 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.441 111 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.441 111 G C -2.959 171.954 174.900 0.022 0.000 1.461 111 G CA -0.662 44.450 45.100 0.020 0.000 0.897 111 G HN 0.553 nan 8.290 nan 0.000 0.547 112 P HA 0.277 nan 4.420 nan 0.000 0.272 112 P C -0.046 177.266 177.300 0.020 0.000 1.223 112 P CA 0.080 63.191 63.100 0.019 0.000 0.784 112 P CB 0.378 32.085 31.700 0.012 0.000 0.923 113 K N -0.165 120.249 120.400 0.023 0.000 3.777 113 K HA -0.141 4.178 4.320 -0.002 0.000 0.276 113 K C -1.634 174.982 176.600 0.027 0.000 0.877 113 K CA -0.016 56.286 56.287 0.025 0.000 0.724 113 K CB -1.494 31.016 32.500 0.017 0.000 1.589 113 K HN 0.558 nan 8.250 nan 0.000 0.444 114 P HA 0.128 nan 4.420 nan 0.000 0.275 114 P C -0.417 176.908 177.300 0.042 0.000 1.228 114 P CA -0.365 62.755 63.100 0.032 0.000 0.786 114 P CB 1.003 32.719 31.700 0.028 0.000 0.927 115 A N 3.482 126.329 122.820 0.045 0.000 2.492 115 A HA 0.196 4.515 4.320 -0.002 0.000 0.254 115 A C 0.277 177.911 177.584 0.082 0.000 1.091 115 A CA 0.102 52.175 52.037 0.059 0.000 0.768 115 A CB -0.409 18.622 19.000 0.052 0.000 1.028 115 A HN 0.473 nan 8.150 nan 0.000 0.498 116 K N 1.585 122.057 120.400 0.119 0.000 2.270 116 K HA 0.389 4.708 4.320 -0.002 0.000 0.255 116 K C -0.616 176.112 176.600 0.213 0.000 0.936 116 K CA -0.682 55.716 56.287 0.185 0.000 0.809 116 K CB 1.755 34.402 32.500 0.245 0.000 1.131 116 K HN 0.694 nan 8.250 nan 0.000 0.427 117 Q N 4.462 124.368 119.800 0.177 0.000 2.398 117 Q HA 0.225 4.564 4.340 -0.002 0.000 0.251 117 Q C -2.458 173.516 176.000 -0.042 0.000 0.999 117 Q CA -2.303 53.538 55.803 0.063 0.000 0.874 117 Q CB 0.996 29.770 28.738 0.060 0.000 1.215 117 Q HN 0.201 nan 8.270 nan 0.000 0.470 118 P HA 0.068 nan 4.420 nan 0.000 0.276 118 P C -1.273 175.729 177.300 -0.497 0.000 1.230 118 P CA 0.052 62.753 63.100 -0.665 0.000 0.776 118 P CB 0.514 31.757 31.700 -0.761 0.000 0.888 119 Y N 1.477 121.534 120.300 -0.404 0.000 2.524 119 Y HA 0.415 4.964 4.550 -0.002 0.000 0.344 119 Y C -0.037 175.668 175.900 -0.325 0.000 1.012 119 Y CA -0.612 57.327 58.100 -0.269 0.000 1.068 119 Y CB 1.822 40.119 38.460 -0.271 0.000 1.249 119 Y HN 0.311 nan 8.280 nan 0.000 0.468 120 Y N 3.299 123.345 120.300 -0.423 0.000 2.335 120 Y HA 0.681 5.230 4.550 -0.002 0.000 0.338 120 Y C -1.544 173.976 175.900 -0.634 0.000 0.977 120 Y CA -1.587 56.081 58.100 -0.720 0.000 1.114 120 Y CB 0.552 38.542 38.460 -0.783 0.000 1.182 120 Y HN 0.457 nan 8.280 nan 0.000 0.463 121 I N 7.151 126.908 120.570 -1.354 0.000 2.441 121 I HA 0.430 4.599 4.170 -0.002 0.000 0.295 121 I C -0.593 174.755 176.117 -1.283 0.000 0.994 121 I CA -0.236 60.305 61.300 -1.265 0.000 1.144 121 I CB 1.515 38.406 38.000 -1.848 0.000 1.314 121 I HN 0.810 nan 8.210 nan 0.000 0.445 122 H N 2.493 121.198 119.070 -0.609 0.000 2.933 122 H HA 0.912 5.467 4.556 -0.002 0.000 0.310 122 H C -0.540 174.911 175.328 0.206 0.000 1.351 122 H CA -0.984 54.932 56.048 -0.221 0.000 1.137 122 H CB 0.755 30.368 29.762 -0.249 0.000 1.853 122 H HN 0.621 nan 8.280 nan 0.000 0.539 123 G N -0.965 108.114 108.800 0.465 0.000 3.107 123 G HA2 0.270 4.229 3.960 -0.002 0.000 0.232 123 G HA3 0.270 4.229 3.960 -0.002 0.000 0.232 123 G C -0.559 174.526 174.900 0.309 0.000 1.339 123 G CA -0.541 44.733 45.100 0.290 0.000 1.033 123 G HN 0.649 nan 8.290 nan 0.000 0.567 124 D N 0.228 120.706 120.400 0.130 0.000 2.339 124 D HA 0.442 5.081 4.640 -0.002 0.000 0.217 124 D C 0.816 177.161 176.300 0.076 0.000 1.050 124 D CA 0.872 54.931 54.000 0.098 0.000 0.856 124 D CB 0.896 41.716 40.800 0.033 0.000 0.922 124 D HN 0.547 nan 8.370 nan 0.000 0.518 125 A N 0.249 123.125 122.820 0.093 0.000 2.566 125 A HA 0.528 4.847 4.320 -0.002 0.000 0.290 125 A C -2.787 174.860 177.584 0.105 0.000 1.071 125 A CA -1.185 50.897 52.037 0.074 0.000 0.658 125 A CB 0.424 19.448 19.000 0.039 0.000 1.285 125 A HN -0.225 nan 8.150 nan 0.000 0.427 126 P HA 0.299 nan 4.420 nan 0.000 0.263 126 P C -0.859 176.472 177.300 0.053 0.000 1.175 126 P CA 0.476 63.664 63.100 0.146 0.000 0.761 126 P CB 0.144 32.007 31.700 0.271 0.000 0.794 127 L N 3.141 124.338 121.223 -0.043 0.000 2.360 127 L HA 0.439 4.778 4.340 -0.002 0.000 0.271 127 L C 0.267 176.936 176.870 -0.335 0.000 1.057 127 L CA -0.740 54.034 54.840 -0.110 0.000 0.803 127 L CB 0.556 42.597 42.059 -0.031 0.000 1.207 127 L HN 0.161 nan 8.230 nan 0.000 0.445 128 L N 2.863 123.964 121.223 -0.203 0.000 2.335 128 L HA 0.392 4.731 4.340 -0.002 0.000 0.268 128 L C -0.835 175.961 176.870 -0.124 0.000 1.037 128 L CA -0.391 54.303 54.840 -0.244 0.000 0.895 128 L CB 0.253 42.202 42.059 -0.183 0.000 1.266 128 L HN 0.341 nan 8.230 nan 0.000 0.439 129 F N 1.787 121.579 119.950 -0.264 0.000 2.456 129 F HA 0.361 4.886 4.527 -0.002 0.000 0.358 129 F C 1.057 176.644 175.800 -0.355 0.000 1.095 129 F CA -1.089 56.719 58.000 -0.320 0.000 1.216 129 F CB 0.683 39.481 39.000 -0.336 0.000 1.125 129 F HN 0.394 nan 8.300 nan 0.000 0.549 130 A N 2.256 124.920 122.820 -0.261 0.000 2.388 130 A HA 0.672 4.991 4.320 -0.002 0.000 0.257 130 A C 0.473 177.907 177.584 -0.250 0.000 1.095 130 A CA 0.373 52.105 52.037 -0.509 0.000 0.791 130 A CB 0.026 18.422 19.000 -1.006 0.000 1.029 130 A HN 0.955 nan 8.150 nan 0.000 0.489 131 G N -0.010 108.788 108.800 -0.004 0.000 2.695 131 G HA2 0.587 4.546 3.960 -0.002 0.000 0.290 131 G HA3 0.587 4.546 3.960 -0.002 0.000 0.290 131 G C -1.497 173.497 174.900 0.156 0.000 1.410 131 G CA -0.686 44.420 45.100 0.010 0.000 0.844 131 G HN 0.706 nan 8.290 nan 0.000 0.478 132 L N 0.992 122.250 121.223 0.059 0.000 2.381 132 L HA 0.680 5.019 4.340 -0.002 0.000 0.274 132 L C -0.076 176.865 176.870 0.118 0.000 0.988 132 L CA -0.812 54.067 54.840 0.065 0.000 0.824 132 L CB 2.189 44.245 42.059 -0.005 0.000 1.263 132 L HN 0.568 nan 8.230 nan 0.000 0.410 133 S N 1.432 117.192 115.700 0.099 0.000 2.536 133 S HA 0.737 5.206 4.470 -0.002 0.000 0.298 133 S C 0.316 174.964 174.600 0.080 0.000 1.083 133 S CA 0.005 58.308 58.200 0.172 0.000 0.995 133 S CB 2.058 65.387 63.200 0.216 0.000 1.058 133 S HN 0.678 nan 8.310 nan 0.000 0.488 134 A N 2.889 125.761 122.820 0.087 0.000 2.387 134 A HA 0.296 4.615 4.320 -0.002 0.000 0.234 134 A C -0.017 177.734 177.584 0.279 0.000 1.253 134 A CA -0.577 51.490 52.037 0.050 0.000 0.894 134 A CB -0.361 18.584 19.000 -0.091 0.000 0.963 134 A HN 0.803 nan 8.150 nan 0.000 0.508 135 W N 1.547 122.948 121.300 0.168 0.000 2.251 135 W HA 0.565 5.224 4.660 -0.002 0.000 0.329 135 W C -0.053 176.500 176.519 0.056 0.000 1.234 135 W CA -0.060 57.395 57.345 0.182 0.000 1.228 135 W CB 0.579 30.122 29.460 0.138 0.000 1.135 135 W HN 0.024 nan 8.180 nan 0.000 0.576 136 R N 3.647 123.474 120.500 -1.120 0.000 2.739 136 R HA 0.270 4.609 4.340 -0.002 0.000 0.271 136 R C -0.679 174.627 176.300 -1.657 0.000 1.010 136 R CA -1.395 54.057 56.100 -1.080 0.000 0.897 136 R CB 1.314 31.336 30.300 -0.464 0.000 1.236 136 R HN 0.523 nan 8.270 nan 0.000 0.466 137 R N 0.765 120.637 120.500 -1.048 0.000 2.494 137 R HA -0.014 4.325 4.340 -0.002 0.000 0.291 137 R C 0.674 176.731 176.300 -0.404 0.000 0.953 137 R CA 2.056 57.792 56.100 -0.606 0.000 1.098 137 R CB -0.241 29.922 30.300 -0.228 0.000 0.911 137 R HN 0.899 nan 8.270 nan 0.000 0.407 138 G N 2.012 110.685 108.800 -0.211 0.000 2.225 138 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.254 138 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.254 138 G C 0.106 174.914 174.900 -0.154 0.000 0.988 138 G CA 0.286 45.315 45.100 -0.118 0.000 0.625 138 G HN 0.940 nan 8.290 nan 0.000 0.527 139 A N 0.081 122.691 122.820 -0.349 0.000 2.322 139 A HA 0.701 5.020 4.320 -0.002 0.000 0.269 139 A C 0.369 177.894 177.584 -0.099 0.000 1.094 139 A CA 0.397 52.170 52.037 -0.440 0.000 0.807 139 A CB 0.546 18.993 19.000 -0.922 0.000 1.047 139 A HN 0.527 nan 8.150 nan 0.000 0.487 140 E N 0.291 120.400 120.200 -0.152 0.000 2.392 140 E HA 0.302 4.651 4.350 -0.002 0.000 0.259 140 E C -0.593 176.140 176.600 0.221 0.000 1.108 140 E CA -0.214 56.235 56.400 0.081 0.000 0.916 140 E CB 0.430 30.180 29.700 0.084 0.000 0.989 140 E HN 0.554 nan 8.360 nan 0.000 0.432 141 L N 4.234 125.591 121.223 0.223 0.000 2.796 141 L HA 0.173 4.512 4.340 -0.002 0.000 0.235 141 L C -0.487 176.517 176.870 0.223 0.000 1.344 141 L CA -0.516 54.450 54.840 0.209 0.000 1.245 141 L CB -0.974 41.135 42.059 0.082 0.000 1.556 141 L HN 0.446 nan 8.230 nan 0.000 0.423 142 D N -2.554 118.028 120.400 0.303 0.000 2.569 142 D HA 0.197 4.836 4.640 -0.002 0.000 0.266 142 D C 0.777 177.255 176.300 0.298 0.000 1.164 142 D CA -0.784 53.376 54.000 0.266 0.000 1.071 142 D CB 0.738 41.682 40.800 0.241 0.000 1.183 142 D HN -0.107 nan 8.370 nan 0.000 0.613 143 E N -0.299 120.048 120.200 0.244 0.000 2.204 143 E HA -0.047 4.302 4.350 -0.002 0.000 0.195 143 E C 1.864 178.583 176.600 0.199 0.000 0.990 143 E CA 1.536 58.089 56.400 0.256 0.000 0.821 143 E CB -0.560 29.298 29.700 0.265 0.000 0.750 143 E HN 0.521 nan 8.360 nan 0.000 0.477 144 A N 0.351 123.261 122.820 0.150 0.000 2.125 144 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 144 A C 0.742 178.243 177.584 -0.139 0.000 1.156 144 A CA 1.308 53.332 52.037 -0.022 0.000 0.671 144 A CB -0.411 18.546 19.000 -0.073 0.000 0.794 144 A HN 0.301 nan 8.150 nan 0.000 0.459 145 H N -1.483 117.783 119.070 0.327 0.000 2.575 145 H HA 0.410 4.965 4.556 -0.002 0.000 0.256 145 H C 0.990 176.561 175.328 0.405 0.000 1.162 145 H CA -0.084 56.191 56.048 0.377 0.000 0.969 145 H CB 0.198 30.200 29.762 0.399 0.000 1.796 145 H HN 0.390 nan 8.280 nan 0.000 0.607 146 G N 0.113 109.185 108.800 0.453 0.000 2.580 146 G HA2 0.405 4.364 3.960 -0.002 0.000 0.278 146 G HA3 0.405 4.364 3.960 -0.002 0.000 0.278 146 G C -0.354 174.768 174.900 0.370 0.000 1.212 146 G CA -0.550 44.759 45.100 0.349 0.000 0.939 146 G HN 0.296 nan 8.290 nan 0.000 0.513 147 F N -1.453 118.656 119.950 0.264 0.000 2.618 147 F HA 0.881 5.406 4.527 -0.002 0.000 0.332 147 F C -0.046 175.897 175.800 0.238 0.000 1.061 147 F CA -1.461 56.653 58.000 0.190 0.000 0.974 147 F CB 1.737 40.806 39.000 0.116 0.000 1.310 147 F HN 0.672 nan 8.300 nan 0.000 0.491 148 A N 1.853 124.910 122.820 0.396 0.000 2.401 148 A HA 0.736 5.055 4.320 -0.002 0.000 0.310 148 A C -1.248 176.439 177.584 0.172 0.000 1.075 148 A CA -0.812 51.352 52.037 0.212 0.000 0.746 148 A CB 1.079 20.021 19.000 -0.096 0.000 1.277 148 A HN 0.633 nan 8.150 nan 0.000 0.425 149 I N 2.143 122.809 120.570 0.160 0.000 2.441 149 I HA 0.167 4.336 4.170 -0.002 0.000 0.287 149 I C 0.353 176.336 176.117 -0.223 0.000 1.049 149 I CA -0.364 60.916 61.300 -0.034 0.000 1.381 149 I CB 0.952 38.905 38.000 -0.077 0.000 1.409 149 I HN 0.310 nan 8.210 nan 0.000 0.523 150 V N 6.799 126.534 119.914 -0.298 0.000 2.485 150 V HA 0.160 4.279 4.120 -0.002 0.000 0.287 150 V C 0.769 176.638 176.094 -0.374 0.000 1.022 150 V CA -0.104 61.977 62.300 -0.366 0.000 1.067 150 V CB 0.426 32.022 31.823 -0.378 0.000 0.967 150 V HN 0.960 nan 8.190 nan 0.000 0.479 151 T N 1.327 115.683 114.554 -0.329 0.000 2.912 151 T HA 0.382 4.731 4.350 -0.002 0.000 0.288 151 T C -0.169 174.382 174.700 -0.247 0.000 1.030 151 T CA -0.847 61.063 62.100 -0.317 0.000 1.020 151 T CB 1.383 70.094 68.868 -0.261 0.000 1.056 151 T HN 0.567 nan 8.240 nan 0.000 0.480 152 N N 0.709 119.265 118.700 -0.240 0.000 3.105 152 N HA 0.156 4.894 4.740 -0.002 0.000 0.256 152 N C -0.167 175.262 175.510 -0.135 0.000 1.174 152 N CA -0.474 52.473 53.050 -0.172 0.000 1.030 152 N CB 0.275 38.660 38.487 -0.169 0.000 1.305 152 N HN 0.515 nan 8.380 nan 0.000 0.509 153 D N 1.511 121.844 120.400 -0.111 0.000 2.133 153 D HA -0.208 4.431 4.640 -0.002 0.000 0.195 153 D C 2.012 178.272 176.300 -0.067 0.000 0.997 153 D CA 1.222 55.172 54.000 -0.083 0.000 0.840 153 D CB -0.033 40.730 40.800 -0.061 0.000 0.947 153 D HN 0.608 nan 8.370 nan 0.000 0.452 154 A N 0.175 122.959 122.820 -0.059 0.000 1.958 154 A HA -0.168 4.151 4.320 -0.002 0.000 0.221 154 A C 2.011 179.567 177.584 -0.046 0.000 1.178 154 A CA 1.202 53.212 52.037 -0.045 0.000 0.642 154 A CB -0.628 18.350 19.000 -0.038 0.000 0.816 154 A HN 0.318 nan 8.150 nan 0.000 0.453 155 L N -1.575 119.613 121.223 -0.058 0.000 2.607 155 L HA 0.316 4.655 4.340 -0.002 0.000 0.228 155 L C 1.447 178.281 176.870 -0.061 0.000 1.123 155 L CA 0.062 54.871 54.840 -0.053 0.000 0.890 155 L CB -0.782 41.245 42.059 -0.053 0.000 1.103 155 L HN 0.628 nan 8.230 nan 0.000 0.468 156 G N 0.478 109.238 108.800 -0.067 0.000 2.601 156 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.261 156 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.261 156 G C 0.326 175.179 174.900 -0.078 0.000 1.289 156 G CA -0.414 44.651 45.100 -0.059 0.000 0.920 156 G HN 0.435 nan 8.290 nan 0.000 0.571 157 G N -2.185 106.579 108.800 -0.060 0.000 2.616 157 G HA2 0.548 4.507 3.960 -0.002 0.000 0.268 157 G HA3 0.548 4.507 3.960 -0.002 0.000 0.268 157 G C 0.991 175.807 174.900 -0.140 0.000 1.213 157 G CA 0.580 45.638 45.100 -0.071 0.000 0.926 157 G HN 1.024 nan 8.290 nan 0.000 0.523 158 M N -0.063 119.430 119.600 -0.178 0.000 2.254 158 M HA 0.062 4.541 4.480 -0.002 0.000 0.265 158 M C 1.786 177.676 176.300 -0.684 0.000 1.066 158 M CA 1.453 56.516 55.300 -0.396 0.000 1.123 158 M CB 0.120 32.447 32.600 -0.454 0.000 1.388 158 M HN 0.235 nan 8.290 nan 0.000 0.425 159 V N -1.974 117.565 119.914 -0.626 0.000 3.137 159 V HA 0.149 4.268 4.120 -0.002 0.000 0.236 159 V C -0.047 175.832 176.094 -0.359 0.000 1.260 159 V CA 0.273 62.167 62.300 -0.676 0.000 1.244 159 V CB 0.146 31.401 31.823 -0.946 0.000 1.016 159 V HN 0.276 nan 8.190 nan 0.000 0.477 160 D N 1.365 121.631 120.400 -0.223 0.000 2.359 160 D HA 0.197 4.836 4.640 -0.002 0.000 0.230 160 D C 1.183 177.475 176.300 -0.015 0.000 1.118 160 D CA 0.166 54.115 54.000 -0.084 0.000 0.844 160 D CB 1.758 42.558 40.800 -0.000 0.000 1.059 160 D HN 0.113 nan 8.370 nan 0.000 0.493 161 V N 2.539 122.473 119.914 0.033 0.000 3.026 161 V HA -0.135 3.984 4.120 -0.002 0.000 0.265 161 V C 0.955 177.171 176.094 0.203 0.000 1.121 161 V CA 1.346 63.707 62.300 0.101 0.000 1.142 161 V CB -0.981 30.918 31.823 0.127 0.000 0.730 161 V HN 0.501 nan 8.190 nan 0.000 0.503 162 H N -0.562 118.499 119.070 -0.015 0.000 2.551 162 H HA 0.393 4.948 4.556 -0.002 0.000 0.271 162 H C 0.850 176.179 175.328 0.002 0.000 0.984 162 H CA -0.030 56.019 56.048 0.002 0.000 1.164 162 H CB -0.069 29.706 29.762 0.021 0.000 1.437 162 H HN 0.530 nan 8.280 nan 0.000 0.550 163 D N 0.513 120.976 120.400 0.105 0.000 2.529 163 D HA 0.306 4.945 4.640 -0.002 0.000 0.273 163 D C -0.230 176.067 176.300 -0.005 0.000 1.197 163 D CA -0.556 53.478 54.000 0.057 0.000 1.070 163 D CB 1.152 41.998 40.800 0.076 0.000 1.134 163 D HN 0.100 nan 8.370 nan 0.000 0.590 164 R N 0.610 121.086 120.500 -0.040 0.000 2.422 164 R HA 0.277 4.615 4.340 -0.002 0.000 0.307 164 R C -0.391 175.779 176.300 -0.217 0.000 1.004 164 R CA -0.721 55.311 56.100 -0.112 0.000 0.882 164 R CB 1.847 32.084 30.300 -0.105 0.000 1.164 164 R HN 0.309 nan 8.270 nan 0.000 0.489 165 R N 2.970 123.315 120.500 -0.259 0.000 2.590 165 R HA 0.235 4.574 4.340 -0.002 0.000 0.274 165 R C -2.289 173.617 176.300 -0.658 0.000 1.061 165 R CA -1.290 54.531 56.100 -0.465 0.000 1.081 165 R CB 0.324 30.418 30.300 -0.342 0.000 0.984 165 R HN 0.220 nan 8.270 nan 0.000 0.448 166 P HA 0.028 nan 4.420 nan 0.000 0.280 166 P C -0.384 176.373 177.300 -0.904 0.000 1.244 166 P CA -0.438 61.975 63.100 -1.145 0.000 0.784 166 P CB 1.286 31.801 31.700 -1.975 0.000 0.913 167 V N 3.467 123.016 119.914 -0.609 0.000 2.397 167 V HA 0.234 4.353 4.120 -0.002 0.000 0.262 167 V C 1.042 176.954 176.094 -0.302 0.000 1.047 167 V CA 0.003 62.061 62.300 -0.403 0.000 1.003 167 V CB -0.334 31.271 31.823 -0.363 0.000 1.037 167 V HN 0.675 nan 8.190 nan 0.000 0.480 168 A N 7.094 129.831 122.820 -0.139 0.000 2.301 168 A HA 0.822 5.141 4.320 -0.002 0.000 0.312 168 A C -0.505 177.074 177.584 -0.008 0.000 1.182 168 A CA -0.492 51.592 52.037 0.079 0.000 0.826 168 A CB 0.517 19.711 19.000 0.324 0.000 1.134 168 A HN 0.784 nan 8.150 nan 0.000 0.501 169 L N 2.837 124.027 121.223 -0.054 0.000 2.330 169 L HA 0.473 4.812 4.340 -0.002 0.000 0.271 169 L C -2.326 174.512 176.870 -0.053 0.000 1.013 169 L CA -2.237 52.550 54.840 -0.088 0.000 0.816 169 L CB 2.062 44.021 42.059 -0.166 0.000 1.287 169 L HN 0.430 nan 8.230 nan 0.000 0.435 170 P HA 0.157 nan 4.420 nan 0.000 0.272 170 P C -2.165 175.110 177.300 -0.042 0.000 1.223 170 P CA -1.177 61.902 63.100 -0.035 0.000 0.784 170 P CB 0.266 31.950 31.700 -0.027 0.000 0.923 171 P HA -0.218 nan 4.420 nan 0.000 0.216 171 P C 1.079 178.359 177.300 -0.033 0.000 1.153 171 P CA 1.653 64.719 63.100 -0.056 0.000 0.858 171 P CB 0.008 31.681 31.700 -0.046 0.000 0.789 172 E N -0.641 119.553 120.200 -0.010 0.000 2.051 172 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 172 E C 2.000 178.616 176.600 0.026 0.000 0.991 172 E CA 1.076 57.484 56.400 0.013 0.000 0.799 172 E CB -0.994 28.715 29.700 0.014 0.000 0.748 172 E HN 0.218 nan 8.360 nan 0.000 0.449 173 L N 0.110 121.342 121.223 0.016 0.000 2.156 173 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 173 L C 2.376 179.283 176.870 0.062 0.000 1.095 173 L CA 0.740 55.602 54.840 0.036 0.000 0.770 173 L CB -0.447 41.615 42.059 0.006 0.000 0.914 173 L HN 0.161 nan 8.230 nan 0.000 0.439 174 A N 0.491 123.319 122.820 0.012 0.000 1.902 174 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 174 A C 2.390 180.019 177.584 0.076 0.000 1.181 174 A CA 1.387 53.430 52.037 0.011 0.000 0.623 174 A CB -0.386 18.561 19.000 -0.089 0.000 0.818 174 A HN 0.315 nan 8.150 nan 0.000 0.443 175 R N -0.706 119.820 120.500 0.043 0.000 2.075 175 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 175 R C 2.254 178.646 176.300 0.154 0.000 1.126 175 R CA 1.465 57.626 56.100 0.102 0.000 0.963 175 R CB -0.296 30.073 30.300 0.115 0.000 0.858 175 R HN 0.701 nan 8.270 nan 0.000 0.435 176 E N 0.134 120.417 120.200 0.137 0.000 2.077 176 E HA -0.221 4.127 4.350 -0.002 0.000 0.193 176 E C 1.638 178.341 176.600 0.172 0.000 0.989 176 E CA 0.895 57.376 56.400 0.134 0.000 0.800 176 E CB -0.105 29.666 29.700 0.117 0.000 0.746 176 E HN 0.454 nan 8.360 nan 0.000 0.452 177 W N 0.664 121.970 121.300 0.010 0.000 2.335 177 W HA -0.195 4.464 4.660 -0.002 0.000 0.311 177 W C 1.882 178.415 176.519 0.024 0.000 1.213 177 W CA 1.318 58.665 57.345 0.003 0.000 1.274 177 W CB -0.333 29.112 29.460 -0.026 0.000 1.148 177 W HN 0.024 nan 8.180 nan 0.000 0.498 178 V N 1.584 121.574 119.914 0.126 0.000 3.217 178 V HA -0.071 4.048 4.120 -0.002 0.000 0.264 178 V C 0.251 176.378 176.094 0.054 0.000 1.135 178 V CA 1.262 63.595 62.300 0.055 0.000 1.142 178 V CB -0.895 31.058 31.823 0.215 0.000 0.754 178 V HN -0.086 nan 8.190 nan 0.000 0.484 179 D N 1.557 121.995 120.400 0.064 0.000 2.349 179 D HA 0.089 4.728 4.640 -0.002 0.000 0.266 179 D C -1.163 175.131 176.300 -0.010 0.000 1.293 179 D CA -1.907 52.125 54.000 0.054 0.000 0.926 179 D CB 1.543 42.384 40.800 0.069 0.000 1.090 179 D HN 0.285 nan 8.370 nan 0.000 0.502 180 P HA -0.171 nan 4.420 nan 0.000 0.220 180 P C 0.867 178.149 177.300 -0.031 0.000 1.144 180 P CA 0.758 63.837 63.100 -0.035 0.000 0.800 180 P CB 0.256 31.947 31.700 -0.015 0.000 0.772 181 A N 0.139 122.952 122.820 -0.013 0.000 2.067 181 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 181 A C 1.317 178.895 177.584 -0.010 0.000 1.156 181 A CA 1.053 53.085 52.037 -0.008 0.000 0.683 181 A CB -1.548 17.453 19.000 0.003 0.000 0.808 181 A HN 0.377 nan 8.150 nan 0.000 0.455 182 T N 0.781 115.327 114.554 -0.014 0.000 2.834 182 T HA 0.417 4.766 4.350 -0.002 0.000 0.298 182 T C -2.142 172.542 174.700 -0.027 0.000 0.966 182 T CA -1.595 60.499 62.100 -0.009 0.000 1.141 182 T CB 0.723 69.593 68.868 0.003 0.000 0.905 182 T HN 0.222 nan 8.240 nan 0.000 0.535 183 P HA 0.092 nan 4.420 nan 0.000 0.270 183 P C 1.243 178.534 177.300 -0.015 0.000 1.223 183 P CA -0.556 62.535 63.100 -0.015 0.000 0.785 183 P CB 0.807 32.505 31.700 -0.005 0.000 0.923 184 V N 1.814 121.718 119.914 -0.015 0.000 2.469 184 V HA -0.288 3.831 4.120 -0.002 0.000 0.251 184 V C 2.671 178.785 176.094 0.033 0.000 1.064 184 V CA 2.691 64.992 62.300 0.003 0.000 1.066 184 V CB -1.711 30.127 31.823 0.025 0.000 0.667 184 V HN 0.711 nan 8.190 nan 0.000 0.461 185 A N 0.427 123.259 122.820 0.019 0.000 1.902 185 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 185 A C 2.323 179.936 177.584 0.048 0.000 1.181 185 A CA 2.117 54.170 52.037 0.027 0.000 0.623 185 A CB -0.495 18.510 19.000 0.009 0.000 0.818 185 A HN 0.468 nan 8.150 nan 0.000 0.443 186 R N 0.201 120.728 120.500 0.045 0.000 2.092 186 R HA 0.071 4.410 4.340 -0.002 0.000 0.231 186 R C 2.076 178.442 176.300 0.109 0.000 1.119 186 R CA 1.762 57.899 56.100 0.062 0.000 0.970 186 R CB -0.907 29.421 30.300 0.048 0.000 0.864 186 R HN 0.368 nan 8.270 nan 0.000 0.440 187 A N 0.760 123.650 122.820 0.117 0.000 1.902 187 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 187 A C 1.988 179.772 177.584 0.334 0.000 1.181 187 A CA 1.750 53.931 52.037 0.241 0.000 0.623 187 A CB -0.406 18.616 19.000 0.037 0.000 0.818 187 A HN 0.397 nan 8.150 nan 0.000 0.443 188 K N -0.314 120.208 120.400 0.204 0.000 2.057 188 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 188 K C 2.002 178.668 176.600 0.110 0.000 1.049 188 K CA 1.611 57.997 56.287 0.166 0.000 0.931 188 K CB -0.173 32.401 32.500 0.123 0.000 0.714 188 K HN 0.629 nan 8.250 nan 0.000 0.440 189 E N 0.791 121.046 120.200 0.092 0.000 2.051 189 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 189 E C 2.043 178.672 176.600 0.047 0.000 0.991 189 E CA 1.134 57.569 56.400 0.058 0.000 0.799 189 E CB -0.141 29.590 29.700 0.051 0.000 0.748 189 E HN 0.259 nan 8.360 nan 0.000 0.449 190 I N 0.832 121.451 120.570 0.081 0.000 2.194 190 I HA -0.288 3.881 4.170 -0.002 0.000 0.246 190 I C 2.330 178.420 176.117 -0.046 0.000 1.093 190 I CA 0.621 61.951 61.300 0.051 0.000 1.355 190 I CB -0.223 37.865 38.000 0.147 0.000 1.046 190 I HN 0.154 nan 8.210 nan 0.000 0.413 191 L N 1.266 122.454 121.223 -0.059 0.000 2.189 191 L HA -0.207 4.132 4.340 -0.002 0.000 0.214 191 L C 2.438 179.221 176.870 -0.144 0.000 1.097 191 L CA 1.866 56.592 54.840 -0.189 0.000 0.764 191 L CB -0.728 41.257 42.059 -0.124 0.000 0.900 191 L HN 0.347 nan 8.230 nan 0.000 0.436 192 R N -1.461 118.995 120.500 -0.074 0.000 2.334 192 R HA 0.351 4.690 4.340 -0.002 0.000 0.220 192 R C 0.999 177.267 176.300 -0.053 0.000 0.917 192 R CA 0.656 56.719 56.100 -0.062 0.000 1.073 192 R CB -0.245 30.035 30.300 -0.032 0.000 1.056 192 R HN 0.169 nan 8.270 nan 0.000 0.506 193 A N 1.301 124.085 122.820 -0.060 0.000 2.684 193 A HA 0.360 4.679 4.320 -0.002 0.000 0.288 193 A C 0.710 178.261 177.584 -0.055 0.000 1.337 193 A CA -0.322 51.688 52.037 -0.044 0.000 0.946 193 A CB -0.083 18.899 19.000 -0.031 0.000 1.093 193 A HN 0.391 nan 8.150 nan 0.000 0.543 194 G N -0.230 108.527 108.800 -0.071 0.000 2.544 194 G HA2 0.419 4.378 3.960 -0.002 0.000 0.242 194 G HA3 0.419 4.378 3.960 -0.002 0.000 0.242 194 G C -0.032 174.869 174.900 0.003 0.000 1.247 194 G CA -0.388 44.676 45.100 -0.060 0.000 0.840 194 G HN 0.230 nan 8.290 nan 0.000 0.578 195 L N 3.047 124.302 121.223 0.053 0.000 2.525 195 L HA 0.159 4.498 4.340 -0.002 0.000 0.278 195 L C -1.084 175.875 176.870 0.147 0.000 1.218 195 L CA -0.606 54.276 54.840 0.069 0.000 0.878 195 L CB -0.024 42.075 42.059 0.067 0.000 1.127 195 L HN 0.398 nan 8.230 nan 0.000 0.492 196 P HA 0.109 nan 4.420 nan 0.000 0.276 196 P C 0.126 177.559 177.300 0.221 0.000 1.244 196 P CA -0.596 62.571 63.100 0.111 0.000 0.801 196 P CB 0.576 32.298 31.700 0.037 0.000 1.006 197 E N -0.066 120.306 120.200 0.287 0.000 2.204 197 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 197 E C 1.199 177.991 176.600 0.321 0.000 0.990 197 E CA 1.671 58.346 56.400 0.458 0.000 0.821 197 E CB -1.155 28.730 29.700 0.309 0.000 0.750 197 E HN 0.519 nan 8.360 nan 0.000 0.477 198 T N -1.799 112.830 114.554 0.125 0.000 3.139 198 T HA 0.102 4.451 4.350 -0.002 0.000 0.267 198 T C 1.608 176.263 174.700 -0.075 0.000 1.164 198 T CA 0.754 62.872 62.100 0.030 0.000 1.075 198 T CB 0.098 68.967 68.868 0.002 0.000 0.904 198 T HN 0.305 nan 8.240 nan 0.000 0.540 199 A N -0.244 122.443 122.820 -0.221 0.000 2.348 199 A HA 0.596 4.915 4.320 -0.002 0.000 0.224 199 A C 0.140 177.373 177.584 -0.586 0.000 1.227 199 A CA -0.552 51.207 52.037 -0.462 0.000 0.885 199 A CB 0.061 18.669 19.000 -0.654 0.000 0.933 199 A HN 0.508 nan 8.150 nan 0.000 0.506 200 F N -0.110 119.873 119.950 0.054 0.000 2.538 200 F HA 0.603 5.129 4.527 -0.001 0.000 0.325 200 F C 0.624 176.360 175.800 -0.106 0.000 1.066 200 F CA -0.529 57.478 58.000 0.012 0.000 0.946 200 F CB 2.027 41.106 39.000 0.131 0.000 1.199 200 F HN 0.039 nan 8.300 nan 0.000 0.473 201 S N 0.372 115.992 115.700 -0.132 0.000 2.632 201 S HA 0.876 5.345 4.470 -0.002 0.000 0.289 201 S C -1.701 172.688 174.600 -0.352 0.000 1.115 201 S CA -0.772 57.161 58.200 -0.445 0.000 0.889 201 S CB 2.168 65.143 63.200 -0.376 0.000 1.116 201 S HN 0.824 nan 8.310 nan 0.000 0.486 202 W N -0.833 120.333 121.300 -0.223 0.000 3.066 202 W HA 0.780 5.439 4.660 -0.001 0.000 0.330 202 W C -2.067 174.491 176.519 0.064 0.000 1.253 202 W CA -1.377 55.822 57.345 -0.244 0.000 1.187 202 W CB 0.089 29.343 29.460 -0.344 0.000 1.434 202 W HN 0.921 nan 8.180 nan 0.000 0.572 203 Y N -1.801 118.715 120.300 0.360 0.000 2.597 203 Y HA 0.850 5.399 4.550 -0.002 0.000 0.340 203 Y C -2.867 173.153 175.900 0.200 0.000 1.097 203 Y CA -3.416 54.858 58.100 0.290 0.000 1.037 203 Y CB 1.446 40.003 38.460 0.162 0.000 1.305 203 Y HN 0.299 nan 8.280 nan 0.000 0.463 204 P HA 0.113 nan 4.420 nan 0.000 0.281 204 P C -0.571 176.706 177.300 -0.039 0.000 1.252 204 P CA -0.086 62.744 63.100 -0.449 0.000 0.778 204 P CB 2.207 33.597 31.700 -0.517 0.000 0.895 205 V N 6.043 125.899 119.914 -0.097 0.000 2.530 205 V HA 0.139 4.258 4.120 -0.002 0.000 0.282 205 V C 1.387 177.490 176.094 0.016 0.000 1.048 205 V CA -0.077 62.272 62.300 0.081 0.000 0.997 205 V CB 0.218 32.096 31.823 0.091 0.000 0.987 205 V HN 0.490 nan 8.190 nan 0.000 0.477 206 R N 3.561 124.098 120.500 0.061 0.000 2.254 206 R HA 0.129 4.468 4.340 -0.002 0.000 0.195 206 R C 0.965 177.285 176.300 0.034 0.000 0.957 206 R CA 0.094 56.211 56.100 0.028 0.000 1.024 206 R CB 0.146 30.463 30.300 0.028 0.000 0.952 206 R HN 0.911 nan 8.270 nan 0.000 0.484 207 Q N 1.260 121.094 119.800 0.056 0.000 2.272 207 Q HA 0.164 4.503 4.340 -0.002 0.000 0.192 207 Q C -0.848 175.181 176.000 0.049 0.000 1.059 207 Q CA -0.474 55.362 55.803 0.055 0.000 1.084 207 Q CB 0.519 29.303 28.738 0.076 0.000 1.139 207 Q HN -0.231 nan 8.270 nan 0.000 0.593 208 E N 0.144 120.374 120.200 0.050 0.000 2.167 208 E HA 0.188 4.537 4.350 -0.002 0.000 0.284 208 E C -0.106 176.522 176.600 0.046 0.000 1.016 208 E CA -0.023 56.407 56.400 0.050 0.000 0.817 208 E CB 1.661 31.389 29.700 0.046 0.000 1.080 208 E HN 0.528 nan 8.360 nan 0.000 0.397 209 V N 0.712 120.655 119.914 0.048 0.000 3.426 209 V HA 0.688 4.807 4.120 -0.002 0.000 0.279 209 V C 0.674 176.850 176.094 0.138 0.000 1.544 209 V CA 0.297 62.600 62.300 0.006 0.000 1.017 209 V CB 0.136 31.844 31.823 -0.192 0.000 0.821 209 V HN 0.600 nan 8.190 nan 0.000 0.432 210 G N -0.151 108.778 108.800 0.214 0.000 2.321 210 G HA2 0.269 4.228 3.960 -0.002 0.000 0.339 210 G HA3 0.269 4.228 3.960 -0.002 0.000 0.339 210 G C -0.137 174.927 174.900 0.274 0.000 1.518 210 G CA 0.104 45.326 45.100 0.204 0.000 0.994 210 G HN 0.074 nan 8.290 nan 0.000 0.668 211 S N -0.534 115.183 115.700 0.028 0.000 2.458 211 S HA 0.439 4.908 4.470 -0.002 0.000 0.223 211 S C 1.086 175.547 174.600 -0.231 0.000 1.019 211 S CA 1.273 59.479 58.200 0.009 0.000 0.937 211 S CB 0.078 63.273 63.200 -0.009 0.000 0.788 211 S HN 0.875 nan 8.310 nan 0.000 0.511 212 S N -0.626 114.664 115.700 -0.683 0.000 2.671 212 S HA 0.355 4.823 4.470 -0.002 0.000 0.277 212 S C 0.460 173.945 174.600 -1.859 0.000 1.165 212 S CA -0.855 56.672 58.200 -1.122 0.000 0.822 212 S CB 1.801 64.701 63.200 -0.500 0.000 1.150 212 S HN 0.165 nan 8.310 nan 0.000 0.479 213 K N 0.172 119.518 120.400 -1.758 0.000 2.103 213 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 213 K C 0.311 176.376 176.600 -0.891 0.000 1.048 213 K CA 1.867 57.299 56.287 -1.426 0.000 0.930 213 K CB -0.252 31.782 32.500 -0.777 0.000 0.716 213 K HN 0.705 nan 8.250 nan 0.000 0.444 214 Y N 0.403 120.450 120.300 -0.422 0.000 2.801 214 Y HA 0.416 4.965 4.550 -0.002 0.000 0.318 214 Y C -0.807 174.945 175.900 -0.247 0.000 1.073 214 Y CA -0.836 57.108 58.100 -0.261 0.000 1.360 214 Y CB -0.308 38.053 38.460 -0.164 0.000 1.220 214 Y HN -0.110 nan 8.280 nan 0.000 0.536 215 Q N 1.829 121.508 119.800 -0.202 0.000 2.414 215 Q HA 0.433 4.772 4.340 -0.002 0.000 0.256 215 Q C -1.001 174.923 176.000 -0.127 0.000 0.974 215 Q CA -0.433 55.292 55.803 -0.131 0.000 0.723 215 Q CB 2.283 30.939 28.738 -0.136 0.000 1.281 215 Q HN 0.438 nan 8.270 nan 0.000 0.470 216 L N 3.884 125.070 121.223 -0.062 0.000 2.439 216 L HA 0.310 4.649 4.340 -0.002 0.000 0.269 216 L C -1.649 175.218 176.870 -0.006 0.000 1.179 216 L CA -1.704 53.121 54.840 -0.024 0.000 0.828 216 L CB -0.216 41.836 42.059 -0.012 0.000 1.106 216 L HN 0.306 nan 8.230 nan 0.000 0.467 217 P HA 0.034 nan 4.420 nan 0.000 0.267 217 P C -0.999 176.312 177.300 0.019 0.000 1.209 217 P CA -0.482 62.634 63.100 0.027 0.000 0.763 217 P CB 0.380 32.102 31.700 0.037 0.000 0.816 218 D N 0.000 120.410 120.400 0.017 0.000 6.856 218 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 218 D CA 0.000 54.008 54.000 0.012 0.000 0.868 218 D CB 0.000 40.807 40.800 0.012 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683