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 2ysk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SATGLEVFDR TLHKTHAWLK AIMEELGTED RHKAYLALRA VLHALRDRLT DATA SEQUENCE VEEVAQLAAQ LPMLVRGLYY EGWDPTGKPL KERHKEAFLA HVAEELKTPS DATA SEQUENCE GPAVDPEAAT RAVFKVLSRE ISQGELEDVL GLLPKELRAL WPQG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 A N 0.840 123.675 122.820 0.025 0.000 1.592 3 A HA 0.367 4.687 4.320 -0.000 0.000 0.195 3 A C 1.306 178.919 177.584 0.049 0.000 1.632 3 A CA 1.230 53.287 52.037 0.033 0.000 1.481 3 A CB -0.574 18.450 19.000 0.039 0.000 1.388 3 A HN 0.655 nan 8.150 nan 0.000 0.540 4 T N -4.413 110.186 114.554 0.075 0.000 2.975 4 T HA 0.468 4.818 4.350 -0.000 0.000 0.261 4 T C 1.588 176.348 174.700 0.099 0.000 0.984 4 T CA 1.508 63.675 62.100 0.112 0.000 0.911 4 T CB 0.846 69.844 68.868 0.216 0.000 1.127 4 T HN 2.218 nan 8.240 nan 0.000 0.514 5 G N 1.173 110.010 108.800 0.061 0.000 2.175 5 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.244 5 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.244 5 G C -0.349 174.556 174.900 0.008 0.000 0.982 5 G CA 0.146 45.265 45.100 0.032 0.000 0.641 5 G HN 0.621 nan 8.290 nan 0.000 0.527 6 L N 0.561 121.792 121.223 0.014 0.000 2.381 6 L HA 0.575 4.914 4.340 -0.000 0.000 0.274 6 L C 1.181 178.019 176.870 -0.053 0.000 0.988 6 L CA -0.800 53.993 54.840 -0.079 0.000 0.824 6 L CB 1.720 43.626 42.059 -0.257 0.000 1.263 6 L HN -0.038 nan 8.230 nan 0.000 0.410 7 E N 1.572 121.732 120.200 -0.067 0.000 2.118 7 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 7 E C 2.048 178.630 176.600 -0.030 0.000 0.992 7 E CA 1.243 57.620 56.400 -0.038 0.000 0.804 7 E CB 0.076 29.750 29.700 -0.043 0.000 0.741 7 E HN 0.507 nan 8.360 nan 0.000 0.458 8 V N 0.539 120.393 119.914 -0.102 0.000 2.343 8 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 8 V C 1.954 178.098 176.094 0.083 0.000 1.051 8 V CA 1.602 63.855 62.300 -0.078 0.000 1.036 8 V CB -0.389 31.311 31.823 -0.205 0.000 0.654 8 V HN 0.054 nan 8.190 nan 0.000 0.451 9 F N 0.712 120.667 119.950 0.008 0.000 2.234 9 F HA 0.039 4.566 4.527 -0.000 0.000 0.296 9 F C 2.291 178.101 175.800 0.017 0.000 1.089 9 F CA 1.184 59.190 58.000 0.010 0.000 1.343 9 F CB -1.211 37.794 39.000 0.008 0.000 1.040 9 F HN 0.277 nan 8.300 nan 0.000 0.498 10 D N -0.135 120.383 120.400 0.197 0.000 2.144 10 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 10 D C 2.387 178.759 176.300 0.120 0.000 0.984 10 D CA 0.918 54.990 54.000 0.121 0.000 0.834 10 D CB -0.364 40.474 40.800 0.063 0.000 0.955 10 D HN 0.195 nan 8.370 nan 0.000 0.465 11 R N 0.151 120.715 120.500 0.107 0.000 2.066 11 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 11 R C 2.141 178.526 176.300 0.141 0.000 1.131 11 R CA 1.697 57.862 56.100 0.109 0.000 0.955 11 R CB -0.488 29.855 30.300 0.071 0.000 0.851 11 R HN 0.040 nan 8.270 nan 0.000 0.432 12 T N 0.492 115.123 114.554 0.129 0.000 2.867 12 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 12 T C 1.829 176.565 174.700 0.061 0.000 1.057 12 T CA 0.872 63.021 62.100 0.081 0.000 1.136 12 T CB -0.027 68.889 68.868 0.080 0.000 0.874 12 T HN 0.206 nan 8.240 nan 0.000 0.466 13 L N -0.106 121.174 121.223 0.096 0.000 2.093 13 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 13 L C 2.502 179.449 176.870 0.128 0.000 1.085 13 L CA 1.721 56.612 54.840 0.084 0.000 0.755 13 L CB -0.556 41.552 42.059 0.082 0.000 0.904 13 L HN 0.390 nan 8.230 nan 0.000 0.435 14 H N 0.547 119.654 119.070 0.061 0.000 2.353 14 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 14 H C 2.247 177.652 175.328 0.128 0.000 1.090 14 H CA 1.746 57.840 56.048 0.076 0.000 1.327 14 H CB 0.207 30.000 29.762 0.051 0.000 1.383 14 H HN 0.092 nan 8.280 nan 0.000 0.508 15 K N -0.849 119.614 120.400 0.104 0.000 2.025 15 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 15 K C 2.188 178.801 176.600 0.022 0.000 1.049 15 K CA 1.710 58.039 56.287 0.071 0.000 0.933 15 K CB -0.058 32.476 32.500 0.057 0.000 0.714 15 K HN 0.291 nan 8.250 nan 0.000 0.438 16 T N 0.359 114.875 114.554 -0.064 0.000 2.788 16 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 16 T C 1.683 176.422 174.700 0.066 0.000 1.044 16 T CA 1.143 63.185 62.100 -0.097 0.000 1.139 16 T CB -0.341 68.475 68.868 -0.087 0.000 0.867 16 T HN 0.338 nan 8.240 nan 0.000 0.454 17 H N 1.179 120.245 119.070 -0.007 0.000 2.387 17 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 17 H C 2.369 177.709 175.328 0.019 0.000 1.090 17 H CA 1.551 57.599 56.048 0.001 0.000 1.332 17 H CB -0.214 29.528 29.762 -0.033 0.000 1.386 17 H HN 0.363 nan 8.280 nan 0.000 0.516 18 A N 0.619 123.500 122.820 0.102 0.000 1.902 18 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 18 A C 2.248 179.920 177.584 0.147 0.000 1.181 18 A CA 1.253 53.343 52.037 0.088 0.000 0.623 18 A CB -1.158 17.889 19.000 0.078 0.000 0.818 18 A HN 0.489 nan 8.150 nan 0.000 0.443 19 W N 0.076 121.338 121.300 -0.064 0.000 2.354 19 W HA -0.077 4.583 4.660 -0.000 0.000 0.315 19 W C 2.169 178.643 176.519 -0.076 0.000 1.206 19 W CA 1.238 58.551 57.345 -0.052 0.000 1.290 19 W CB -0.961 28.481 29.460 -0.030 0.000 1.152 19 W HN 0.224 nan 8.180 nan 0.000 0.489 20 L N 0.126 121.441 121.223 0.154 0.000 2.083 20 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 20 L C 2.491 179.323 176.870 -0.063 0.000 1.083 20 L CA 1.649 56.504 54.840 0.025 0.000 0.752 20 L CB -0.876 41.173 42.059 -0.017 0.000 0.899 20 L HN -0.018 nan 8.230 nan 0.000 0.433 21 K N 0.386 120.701 120.400 -0.141 0.000 2.057 21 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 21 K C 2.107 178.666 176.600 -0.068 0.000 1.049 21 K CA 1.362 57.565 56.287 -0.139 0.000 0.931 21 K CB -0.061 32.343 32.500 -0.160 0.000 0.714 21 K HN 0.269 nan 8.250 nan 0.000 0.440 22 A N 1.129 123.916 122.820 -0.055 0.000 1.930 22 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 22 A C 2.045 179.590 177.584 -0.066 0.000 1.175 22 A CA 1.245 53.243 52.037 -0.065 0.000 0.627 22 A CB -0.461 18.477 19.000 -0.103 0.000 0.815 22 A HN 0.338 nan 8.150 nan 0.000 0.443 23 I N -0.844 119.694 120.570 -0.055 0.000 2.252 23 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 23 I C 2.669 178.756 176.117 -0.051 0.000 1.102 23 I CA 1.418 62.685 61.300 -0.055 0.000 1.385 23 I CB -0.316 37.664 38.000 -0.033 0.000 1.064 23 I HN 0.332 nan 8.210 nan 0.000 0.414 24 M N 0.005 119.578 119.600 -0.044 0.000 2.117 24 M HA -0.250 4.230 4.480 -0.000 0.000 0.262 24 M C 2.317 178.596 176.300 -0.035 0.000 1.065 24 M CA 1.801 57.079 55.300 -0.037 0.000 1.114 24 M CB -0.444 32.133 32.600 -0.037 0.000 1.361 24 M HN 0.209 nan 8.290 nan 0.000 0.408 25 E N 0.351 120.529 120.200 -0.037 0.000 2.072 25 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 25 E C 1.811 178.391 176.600 -0.034 0.000 0.985 25 E CA 1.242 57.624 56.400 -0.031 0.000 0.801 25 E CB 0.154 29.836 29.700 -0.030 0.000 0.750 25 E HN 0.303 nan 8.360 nan 0.000 0.452 26 E N 0.496 120.669 120.200 -0.044 0.000 2.072 26 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 26 E C 1.990 178.562 176.600 -0.047 0.000 0.985 26 E CA 0.847 57.218 56.400 -0.048 0.000 0.801 26 E CB -0.080 29.582 29.700 -0.063 0.000 0.750 26 E HN 0.307 nan 8.360 nan 0.000 0.452 27 L N -1.336 119.858 121.223 -0.049 0.000 2.313 27 L HA 0.096 4.435 4.340 -0.000 0.000 0.214 27 L C 1.344 178.194 176.870 -0.034 0.000 1.119 27 L CA 0.542 55.353 54.840 -0.047 0.000 0.809 27 L CB -0.242 41.786 42.059 -0.050 0.000 0.933 27 L HN 0.391 nan 8.230 nan 0.000 0.449 28 G N 0.502 109.285 108.800 -0.028 0.000 2.176 28 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 28 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 28 G C 0.252 175.143 174.900 -0.016 0.000 1.024 28 G CA 0.537 45.625 45.100 -0.020 0.000 0.755 28 G HN 0.312 nan 8.290 nan 0.000 0.507 29 T N -1.413 113.132 114.554 -0.016 0.000 2.932 29 T HA 0.620 4.970 4.350 -0.000 0.000 0.289 29 T C 0.724 175.422 174.700 -0.004 0.000 1.039 29 T CA -0.392 61.703 62.100 -0.009 0.000 1.024 29 T CB 1.361 70.224 68.868 -0.009 0.000 1.090 29 T HN -0.016 nan 8.240 nan 0.000 0.496 30 E N 1.186 121.388 120.200 0.003 0.000 2.498 30 E HA 0.128 4.478 4.350 -0.000 0.000 0.203 30 E C -0.297 176.312 176.600 0.017 0.000 1.013 30 E CA 0.004 56.409 56.400 0.008 0.000 0.927 30 E CB 0.378 30.084 29.700 0.010 0.000 1.012 30 E HN 0.568 nan 8.360 nan 0.000 0.482 31 D N 1.116 121.529 120.400 0.021 0.000 2.365 31 D HA 0.087 4.727 4.640 -0.000 0.000 0.237 31 D C 0.964 177.294 176.300 0.050 0.000 1.190 31 D CA -0.098 53.927 54.000 0.041 0.000 0.867 31 D CB 0.541 41.370 40.800 0.048 0.000 1.050 31 D HN -0.049 nan 8.370 nan 0.000 0.491 32 R N 2.039 122.575 120.500 0.059 0.000 2.096 32 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 32 R C 2.154 178.523 176.300 0.114 0.000 1.127 32 R CA 0.757 56.893 56.100 0.061 0.000 0.968 32 R CB -0.230 30.101 30.300 0.053 0.000 0.861 32 R HN 0.613 nan 8.270 nan 0.000 0.440 33 H N 1.448 120.546 119.070 0.047 0.000 2.421 33 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 33 H C 1.510 176.910 175.328 0.121 0.000 1.087 33 H CA 1.429 57.534 56.048 0.094 0.000 1.330 33 H CB 0.337 30.131 29.762 0.055 0.000 1.388 33 H HN 0.134 nan 8.280 nan 0.000 0.526 34 K N 0.083 120.516 120.400 0.055 0.000 2.057 34 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 34 K C 2.381 178.944 176.600 -0.063 0.000 1.050 34 K CA 0.888 57.161 56.287 -0.024 0.000 0.935 34 K CB 0.009 32.513 32.500 0.006 0.000 0.715 34 K HN 0.207 nan 8.250 nan 0.000 0.439 35 A N 0.751 123.558 122.820 -0.022 0.000 1.930 35 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 35 A C 2.050 179.611 177.584 -0.039 0.000 1.175 35 A CA 1.244 53.262 52.037 -0.032 0.000 0.627 35 A CB -0.682 18.313 19.000 -0.009 0.000 0.815 35 A HN 0.454 nan 8.150 nan 0.000 0.443 36 Y N 0.618 120.841 120.300 -0.128 0.000 2.145 36 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 36 Y C 1.880 177.665 175.900 -0.192 0.000 1.145 36 Y CA 1.806 59.820 58.100 -0.143 0.000 1.148 36 Y CB -0.415 37.956 38.460 -0.148 0.000 0.981 36 Y HN 0.193 nan 8.280 nan 0.000 0.507 37 L N 0.043 120.998 121.223 -0.447 0.000 2.079 37 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 37 L C 2.810 179.455 176.870 -0.374 0.000 1.081 37 L CA 1.217 55.769 54.840 -0.480 0.000 0.752 37 L CB -1.051 40.827 42.059 -0.301 0.000 0.896 37 L HN 0.408 nan 8.230 nan 0.000 0.433 38 A N 0.050 122.709 122.820 -0.269 0.000 1.877 38 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 38 A C 2.204 179.644 177.584 -0.241 0.000 1.186 38 A CA 1.649 53.553 52.037 -0.222 0.000 0.620 38 A CB -0.714 18.187 19.000 -0.165 0.000 0.822 38 A HN 0.314 nan 8.150 nan 0.000 0.443 39 L N 0.035 121.120 121.223 -0.229 0.000 2.012 39 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 39 L C 2.483 179.184 176.870 -0.282 0.000 1.073 39 L CA 2.592 57.327 54.840 -0.175 0.000 0.748 39 L CB -0.629 41.375 42.059 -0.091 0.000 0.891 39 L HN 0.499 nan 8.230 nan 0.000 0.431 40 R N -0.579 119.629 120.500 -0.486 0.000 2.070 40 R HA -0.166 4.174 4.340 -0.000 0.000 0.233 40 R C 2.172 178.097 176.300 -0.625 0.000 1.137 40 R CA 1.623 57.335 56.100 -0.647 0.000 0.945 40 R CB -0.542 29.299 30.300 -0.766 0.000 0.845 40 R HN 0.491 nan 8.270 nan 0.000 0.430 41 A N 0.270 122.852 122.820 -0.397 0.000 1.902 41 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 41 A C 2.283 179.739 177.584 -0.214 0.000 1.181 41 A CA 1.704 53.588 52.037 -0.255 0.000 0.623 41 A CB -0.501 18.374 19.000 -0.208 0.000 0.818 41 A HN 0.263 nan 8.150 nan 0.000 0.443 42 V N -0.042 119.743 119.914 -0.215 0.000 2.379 42 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 42 V C 2.531 178.647 176.094 0.036 0.000 1.044 42 V CA 1.671 63.887 62.300 -0.140 0.000 1.036 42 V CB -0.738 30.957 31.823 -0.212 0.000 0.664 42 V HN 0.549 nan 8.190 nan 0.000 0.453 43 L N -0.601 120.622 121.223 0.001 0.000 2.046 43 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 43 L C 2.527 179.495 176.870 0.164 0.000 1.077 43 L CA 1.957 56.887 54.840 0.149 0.000 0.747 43 L CB -0.755 41.385 42.059 0.134 0.000 0.896 43 L HN 0.467 nan 8.230 nan 0.000 0.432 44 H N -1.020 118.041 119.070 -0.015 0.000 2.389 44 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 44 H C 2.319 177.627 175.328 -0.033 0.000 1.081 44 H CA 0.666 56.669 56.048 -0.075 0.000 1.345 44 H CB 0.111 29.826 29.762 -0.079 0.000 1.393 44 H HN 0.400 nan 8.280 nan 0.000 0.520 45 A N 1.074 123.948 122.820 0.090 0.000 1.898 45 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 45 A C 2.254 180.038 177.584 0.333 0.000 1.181 45 A CA 1.144 53.192 52.037 0.018 0.000 0.620 45 A CB -0.523 18.235 19.000 -0.404 0.000 0.819 45 A HN 0.302 nan 8.150 nan 0.000 0.442 46 L N 0.022 121.524 121.223 0.465 0.000 2.027 46 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 46 L C 2.443 179.494 176.870 0.302 0.000 1.074 46 L CA 2.351 57.507 54.840 0.525 0.000 0.745 46 L CB -0.670 41.718 42.059 0.549 0.000 0.898 46 L HN 0.477 nan 8.230 nan 0.000 0.433 47 R N -0.432 120.186 120.500 0.197 0.000 2.103 47 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 47 R C 1.544 177.879 176.300 0.059 0.000 1.142 47 R CA 2.024 58.132 56.100 0.013 0.000 0.960 47 R CB -0.478 29.591 30.300 -0.385 0.000 0.858 47 R HN 0.413 nan 8.270 nan 0.000 0.439 48 D N -0.023 120.434 120.400 0.095 0.000 2.350 48 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 48 D C 1.232 177.601 176.300 0.115 0.000 0.968 48 D CA 0.842 54.907 54.000 0.107 0.000 0.894 48 D CB -0.007 40.806 40.800 0.022 0.000 0.909 48 D HN 0.332 nan 8.370 nan 0.000 0.520 49 R N -0.435 120.154 120.500 0.148 0.000 2.334 49 R HA 0.254 4.594 4.340 -0.000 0.000 0.216 49 R C 0.264 176.630 176.300 0.109 0.000 0.905 49 R CA -0.015 56.164 56.100 0.133 0.000 1.064 49 R CB 0.630 31.028 30.300 0.162 0.000 1.046 49 R HN 0.111 nan 8.270 nan 0.000 0.508 50 L N 0.680 121.977 121.223 0.123 0.000 2.334 50 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 50 L C 0.805 177.761 176.870 0.144 0.000 1.020 50 L CA -0.928 53.980 54.840 0.113 0.000 0.812 50 L CB 1.744 43.868 42.059 0.107 0.000 1.264 50 L HN 0.026 nan 8.230 nan 0.000 0.439 51 T N -1.810 112.818 114.554 0.123 0.000 2.766 51 T HA 0.155 4.505 4.350 -0.000 0.000 0.295 51 T C 1.296 176.121 174.700 0.210 0.000 1.024 51 T CA -0.784 61.401 62.100 0.141 0.000 1.018 51 T CB 1.188 70.114 68.868 0.098 0.000 1.002 51 T HN 0.258 nan 8.240 nan 0.000 0.532 52 V N 0.921 120.987 119.914 0.254 0.000 2.324 52 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 52 V C 2.835 179.085 176.094 0.260 0.000 1.060 52 V CA 2.440 64.966 62.300 0.376 0.000 1.042 52 V CB -1.062 30.946 31.823 0.309 0.000 0.650 52 V HN 1.064 nan 8.190 nan 0.000 0.450 53 E N 0.007 120.308 120.200 0.168 0.000 2.077 53 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 53 E C 2.181 178.841 176.600 0.100 0.000 0.989 53 E CA 1.596 58.069 56.400 0.121 0.000 0.800 53 E CB -0.064 29.686 29.700 0.084 0.000 0.746 53 E HN 0.730 nan 8.360 nan 0.000 0.452 54 E N -0.159 120.097 120.200 0.093 0.000 2.150 54 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 54 E C 2.152 178.795 176.600 0.072 0.000 0.985 54 E CA 1.068 57.509 56.400 0.068 0.000 0.814 54 E CB 0.133 29.869 29.700 0.060 0.000 0.752 54 E HN 0.122 nan 8.360 nan 0.000 0.466 55 V N 1.295 121.263 119.914 0.089 0.000 2.295 55 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 55 V C 2.288 178.409 176.094 0.045 0.000 1.049 55 V CA 1.975 64.293 62.300 0.029 0.000 1.024 55 V CB -0.635 31.090 31.823 -0.163 0.000 0.648 55 V HN 0.353 nan 8.190 nan 0.000 0.447 56 A N -1.118 121.761 122.820 0.098 0.000 1.969 56 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 56 A C 2.219 179.846 177.584 0.072 0.000 1.169 56 A CA 1.889 54.015 52.037 0.149 0.000 0.635 56 A CB -0.494 18.608 19.000 0.170 0.000 0.810 56 A HN 0.607 nan 8.150 nan 0.000 0.445 57 Q N -0.978 118.850 119.800 0.047 0.000 2.124 57 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 57 Q C 1.937 177.923 176.000 -0.023 0.000 0.977 57 Q CA 1.612 57.425 55.803 0.017 0.000 0.850 57 Q CB -0.190 28.558 28.738 0.017 0.000 0.901 57 Q HN 0.545 nan 8.270 nan 0.000 0.429 58 L N 0.287 121.481 121.223 -0.048 0.000 2.109 58 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 58 L C 2.134 178.842 176.870 -0.270 0.000 1.086 58 L CA 1.976 56.741 54.840 -0.126 0.000 0.760 58 L CB -0.835 41.162 42.059 -0.104 0.000 0.910 58 L HN 0.212 nan 8.230 nan 0.000 0.437 59 A N -0.267 122.362 122.820 -0.319 0.000 1.978 59 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 59 A C 2.405 179.910 177.584 -0.132 0.000 1.170 59 A CA 1.654 53.481 52.037 -0.350 0.000 0.636 59 A CB -1.090 17.884 19.000 -0.044 0.000 0.810 59 A HN 0.562 nan 8.150 nan 0.000 0.448 60 A N -1.389 121.399 122.820 -0.053 0.000 2.121 60 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 60 A C 1.888 179.462 177.584 -0.018 0.000 1.154 60 A CA 1.344 53.374 52.037 -0.012 0.000 0.679 60 A CB -0.226 18.779 19.000 0.008 0.000 0.795 60 A HN 0.503 nan 8.150 nan 0.000 0.458 61 Q N -0.656 119.122 119.800 -0.038 0.000 2.360 61 Q HA 0.281 4.621 4.340 -0.000 0.000 0.202 61 Q C -0.215 175.808 176.000 0.038 0.000 0.915 61 Q CA 0.250 56.062 55.803 0.014 0.000 0.943 61 Q CB 0.164 28.917 28.738 0.026 0.000 1.064 61 Q HN 0.604 nan 8.270 nan 0.000 0.511 62 L N 1.622 122.799 121.223 -0.077 0.000 2.322 62 L HA 0.420 4.760 4.340 -0.000 0.000 0.279 62 L C -2.237 174.511 176.870 -0.202 0.000 1.036 62 L CA -2.150 52.578 54.840 -0.186 0.000 0.807 62 L CB 0.960 42.829 42.059 -0.317 0.000 1.226 62 L HN -0.228 nan 8.230 nan 0.000 0.433 63 P HA 0.034 nan 4.420 nan 0.000 0.267 63 P C 0.779 177.978 177.300 -0.168 0.000 1.200 63 P CA -0.115 62.841 63.100 -0.241 0.000 0.772 63 P CB 0.627 32.080 31.700 -0.410 0.000 0.855 64 M N 2.603 122.166 119.600 -0.062 0.000 2.113 64 M HA -0.255 4.225 4.480 -0.000 0.000 0.255 64 M C 1.569 177.853 176.300 -0.026 0.000 1.073 64 M CA 2.207 57.504 55.300 -0.006 0.000 1.091 64 M CB -0.652 31.987 32.600 0.065 0.000 1.309 64 M HN 0.278 nan 8.290 nan 0.000 0.407 65 L N 0.074 121.260 121.223 -0.062 0.000 2.046 65 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 65 L C 2.097 178.927 176.870 -0.066 0.000 1.077 65 L CA 1.511 56.311 54.840 -0.068 0.000 0.747 65 L CB -0.712 41.298 42.059 -0.080 0.000 0.896 65 L HN 0.214 nan 8.230 nan 0.000 0.432 66 V N -0.180 119.636 119.914 -0.164 0.000 2.515 66 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 66 V C 2.747 178.793 176.094 -0.079 0.000 1.058 66 V CA 1.853 64.037 62.300 -0.194 0.000 1.064 66 V CB -0.824 30.693 31.823 -0.511 0.000 0.675 66 V HN 0.499 nan 8.190 nan 0.000 0.461 67 R N 0.348 120.812 120.500 -0.061 0.000 2.092 67 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 67 R C 2.342 178.789 176.300 0.246 0.000 1.119 67 R CA 1.528 57.665 56.100 0.062 0.000 0.970 67 R CB -0.585 29.758 30.300 0.073 0.000 0.864 67 R HN 0.538 nan 8.270 nan 0.000 0.440 68 G N 1.130 110.027 108.800 0.162 0.000 2.402 68 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 68 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 68 G C 1.271 176.296 174.900 0.207 0.000 1.162 68 G CA 0.548 45.757 45.100 0.181 0.000 0.777 68 G HN 0.299 nan 8.290 nan 0.000 0.539 69 L N -0.432 120.894 121.223 0.171 0.000 2.027 69 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 69 L C 2.504 179.549 176.870 0.291 0.000 1.074 69 L CA 1.793 56.750 54.840 0.195 0.000 0.745 69 L CB -0.908 41.224 42.059 0.122 0.000 0.898 69 L HN 0.334 nan 8.230 nan 0.000 0.433 70 Y N -0.712 119.626 120.300 0.063 0.000 2.114 70 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 70 Y C 2.069 177.962 175.900 -0.012 0.000 1.165 70 Y CA 2.203 60.301 58.100 -0.003 0.000 1.148 70 Y CB -0.620 37.720 38.460 -0.200 0.000 0.972 70 Y HN 0.308 nan 8.280 nan 0.000 0.504 71 Y N 1.004 121.331 120.300 0.046 0.000 2.583 71 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 71 Y C 1.009 176.899 175.900 -0.017 0.000 1.157 71 Y CA 0.597 58.633 58.100 -0.107 0.000 1.315 71 Y CB -0.540 37.928 38.460 0.012 0.000 1.021 71 Y HN 0.141 nan 8.280 nan 0.000 0.536 72 E N 0.491 120.790 120.200 0.166 0.000 2.493 72 E HA 0.092 4.442 4.350 -0.000 0.000 0.255 72 E C 1.166 177.701 176.600 -0.109 0.000 0.999 72 E CA 0.839 57.292 56.400 0.087 0.000 0.934 72 E CB -0.060 29.750 29.700 0.184 0.000 0.940 72 E HN 0.606 nan 8.360 nan 0.000 0.473 73 G N 4.288 113.083 108.800 -0.009 0.000 2.155 73 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 73 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 73 G C -0.233 174.671 174.900 0.006 0.000 0.983 73 G CA 0.205 45.281 45.100 -0.040 0.000 0.676 73 G HN 0.668 nan 8.290 nan 0.000 0.528 74 W N 1.619 122.835 121.300 -0.139 0.000 2.251 74 W HA 0.525 5.185 4.660 -0.000 0.000 0.327 74 W C -0.215 176.271 176.519 -0.056 0.000 1.361 74 W CA -0.374 56.908 57.345 -0.105 0.000 1.234 74 W CB 0.817 30.270 29.460 -0.012 0.000 1.212 74 W HN 0.119 nan 8.180 nan 0.000 0.557 75 D N 8.206 128.381 120.400 -0.375 0.000 2.446 75 D HA 0.261 4.901 4.640 -0.000 0.000 0.251 75 D C -1.332 174.493 176.300 -0.791 0.000 1.137 75 D CA -2.137 51.578 54.000 -0.475 0.000 0.890 75 D CB 1.460 42.127 40.800 -0.222 0.000 1.071 75 D HN 0.200 nan 8.370 nan 0.000 0.528 76 P HA -0.087 nan 4.420 nan 0.000 0.230 76 P C 1.067 178.113 177.300 -0.423 0.000 1.158 76 P CA 0.741 63.211 63.100 -1.050 0.000 0.769 76 P CB 0.116 31.042 31.700 -1.289 0.000 0.807 77 T N -3.558 110.801 114.554 -0.326 0.000 3.043 77 T HA 0.121 4.471 4.350 -0.000 0.000 0.263 77 T C 1.250 175.878 174.700 -0.121 0.000 1.094 77 T CA 0.286 62.278 62.100 -0.179 0.000 1.127 77 T CB -0.898 67.882 68.868 -0.147 0.000 0.905 77 T HN 0.049 nan 8.240 nan 0.000 0.490 78 G N 1.321 110.043 108.800 -0.129 0.000 2.432 78 G HA2 0.411 4.371 3.960 -0.000 0.000 0.257 78 G HA3 0.411 4.371 3.960 -0.000 0.000 0.257 78 G C -0.587 174.292 174.900 -0.035 0.000 1.238 78 G CA -0.836 44.221 45.100 -0.071 0.000 0.838 78 G HN 0.421 nan 8.290 nan 0.000 0.547 79 K N 2.749 123.141 120.400 -0.014 0.000 2.448 79 K HA 0.110 4.430 4.320 -0.000 0.000 0.278 79 K C -1.853 174.761 176.600 0.024 0.000 1.009 79 K CA -0.824 55.468 56.287 0.008 0.000 0.995 79 K CB 0.615 33.121 32.500 0.010 0.000 0.917 79 K HN 0.376 nan 8.250 nan 0.000 0.481 80 P HA -0.035 nan 4.420 nan 0.000 0.265 80 P C -0.638 176.693 177.300 0.052 0.000 1.193 80 P CA -0.314 62.823 63.100 0.062 0.000 0.765 80 P CB 0.395 32.141 31.700 0.077 0.000 0.823 81 L N 3.862 125.116 121.223 0.052 0.000 2.453 81 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 81 L C 1.632 178.553 176.870 0.085 0.000 1.182 81 L CA 0.975 55.850 54.840 0.059 0.000 0.858 81 L CB -0.215 41.858 42.059 0.023 0.000 1.120 81 L HN 0.518 nan 8.230 nan 0.000 0.474 82 K N 0.689 121.137 120.400 0.081 0.000 2.860 82 K HA 0.363 4.683 4.320 -0.000 0.000 0.204 82 K C -0.401 176.234 176.600 0.057 0.000 1.127 82 K CA -0.530 55.795 56.287 0.064 0.000 1.050 82 K CB 0.378 32.900 32.500 0.037 0.000 0.745 82 K HN 0.356 nan 8.250 nan 0.000 0.459 83 E N 1.634 121.894 120.200 0.100 0.000 2.414 83 E HA -0.021 4.329 4.350 -0.000 0.000 0.263 83 E C 0.584 177.197 176.600 0.022 0.000 1.000 83 E CA -0.152 56.293 56.400 0.076 0.000 0.914 83 E CB 0.728 30.520 29.700 0.152 0.000 0.948 83 E HN 0.308 nan 8.360 nan 0.000 0.444 84 R N 1.158 121.593 120.500 -0.107 0.000 2.173 84 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 84 R C 0.259 176.456 176.300 -0.171 0.000 1.035 84 R CA 0.809 56.796 56.100 -0.188 0.000 1.004 84 R CB -0.278 29.838 30.300 -0.307 0.000 0.917 84 R HN 0.439 nan 8.270 nan 0.000 0.462 85 H N 0.989 120.104 119.070 0.075 0.000 2.505 85 H HA 0.213 4.769 4.556 -0.000 0.000 0.351 85 H C 0.474 175.865 175.328 0.105 0.000 1.151 85 H CA -0.598 55.494 56.048 0.073 0.000 1.339 85 H CB 1.646 31.442 29.762 0.056 0.000 1.483 85 H HN 0.017 nan 8.280 nan 0.000 0.558 86 K N 1.731 122.275 120.400 0.240 0.000 2.063 86 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 86 K C 1.710 178.426 176.600 0.193 0.000 1.048 86 K CA 1.626 58.033 56.287 0.201 0.000 0.928 86 K CB 0.216 32.801 32.500 0.142 0.000 0.713 86 K HN 0.667 nan 8.250 nan 0.000 0.442 87 E N 0.482 120.766 120.200 0.139 0.000 2.118 87 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 87 E C 1.832 178.470 176.600 0.064 0.000 0.992 87 E CA 1.370 57.817 56.400 0.078 0.000 0.804 87 E CB -0.384 29.338 29.700 0.037 0.000 0.741 87 E HN 0.382 nan 8.360 nan 0.000 0.458 88 A N 1.181 124.071 122.820 0.117 0.000 1.873 88 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 88 A C 2.053 179.688 177.584 0.084 0.000 1.186 88 A CA 1.344 53.419 52.037 0.063 0.000 0.616 88 A CB -0.926 18.159 19.000 0.142 0.000 0.823 88 A HN 0.308 nan 8.150 nan 0.000 0.442 89 F N 0.652 120.659 119.950 0.095 0.000 2.102 89 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 89 F C 1.923 177.772 175.800 0.081 0.000 1.105 89 F CA 1.541 59.635 58.000 0.157 0.000 1.239 89 F CB -0.257 38.838 39.000 0.158 0.000 0.991 89 F HN 0.120 nan 8.300 nan 0.000 0.474 90 L N -0.295 120.960 121.223 0.053 0.000 2.131 90 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 90 L C 2.710 179.491 176.870 -0.148 0.000 1.092 90 L CA 1.005 55.794 54.840 -0.084 0.000 0.759 90 L CB -1.213 40.846 42.059 0.001 0.000 0.903 90 L HN 0.241 nan 8.230 nan 0.000 0.435 91 A N -0.821 121.908 122.820 -0.151 0.000 1.930 91 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 91 A C 2.083 179.535 177.584 -0.221 0.000 1.175 91 A CA 1.284 53.205 52.037 -0.194 0.000 0.627 91 A CB -0.618 18.239 19.000 -0.238 0.000 0.815 91 A HN 0.395 nan 8.150 nan 0.000 0.443 92 H N -0.735 118.244 119.070 -0.151 0.000 2.395 92 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 92 H C 2.322 177.515 175.328 -0.226 0.000 1.070 92 H CA 1.638 57.583 56.048 -0.171 0.000 1.356 92 H CB -0.480 29.169 29.762 -0.187 0.000 1.401 92 H HN 0.287 nan 8.280 nan 0.000 0.524 93 V N 1.182 120.953 119.914 -0.237 0.000 2.343 93 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 93 V C 2.796 178.795 176.094 -0.157 0.000 1.051 93 V CA 1.523 63.668 62.300 -0.259 0.000 1.036 93 V CB -1.020 30.589 31.823 -0.357 0.000 0.654 93 V HN 0.447 nan 8.190 nan 0.000 0.451 94 A N -0.797 121.941 122.820 -0.137 0.000 1.978 94 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 94 A C 2.199 179.744 177.584 -0.066 0.000 1.170 94 A CA 1.571 53.550 52.037 -0.097 0.000 0.636 94 A CB -0.433 18.515 19.000 -0.088 0.000 0.810 94 A HN 0.486 nan 8.150 nan 0.000 0.448 95 E N 0.128 120.298 120.200 -0.051 0.000 2.209 95 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 95 E C 1.149 177.742 176.600 -0.012 0.000 0.993 95 E CA 1.121 57.510 56.400 -0.017 0.000 0.819 95 E CB -0.130 29.583 29.700 0.021 0.000 0.745 95 E HN 0.781 nan 8.360 nan 0.000 0.477 96 E N -0.471 119.712 120.200 -0.028 0.000 2.465 96 E HA 0.127 4.477 4.350 -0.000 0.000 0.195 96 E C 0.976 177.543 176.600 -0.056 0.000 1.028 96 E CA -0.144 56.241 56.400 -0.025 0.000 0.899 96 E CB 0.510 30.204 29.700 -0.011 0.000 1.032 96 E HN 0.130 nan 8.360 nan 0.000 0.468 97 L N 0.594 121.781 121.223 -0.059 0.000 2.906 97 L HA 0.204 4.544 4.340 -0.000 0.000 0.255 97 L C 0.204 177.054 176.870 -0.033 0.000 1.166 97 L CA -0.090 54.712 54.840 -0.063 0.000 0.977 97 L CB 0.393 42.401 42.059 -0.085 0.000 1.313 97 L HN -0.121 nan 8.230 nan 0.000 0.549 98 K N 1.678 122.066 120.400 -0.020 0.000 2.412 98 K HA 0.202 4.522 4.320 -0.000 0.000 0.281 98 K C 0.373 176.978 176.600 0.008 0.000 1.027 98 K CA 0.287 56.570 56.287 -0.007 0.000 0.989 98 K CB 0.765 33.263 32.500 -0.004 0.000 0.935 98 K HN 0.083 nan 8.250 nan 0.000 0.475 99 T N -0.668 113.891 114.554 0.009 0.000 2.838 99 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 99 T C -2.041 172.667 174.700 0.013 0.000 1.113 99 T CA -1.699 60.413 62.100 0.020 0.000 1.008 99 T CB 1.362 70.246 68.868 0.026 0.000 1.259 99 T HN 0.182 nan 8.240 nan 0.000 0.520 100 P HA 0.050 nan 4.420 nan 0.000 0.217 100 P C 0.217 177.520 177.300 0.005 0.000 1.148 100 P CA 0.825 63.930 63.100 0.009 0.000 0.834 100 P CB 0.103 31.808 31.700 0.009 0.000 0.783 101 S N -0.445 115.257 115.700 0.004 0.000 2.259 101 S HA 0.540 5.010 4.470 -0.000 0.000 0.181 101 S C 0.161 174.760 174.600 -0.002 0.000 1.589 101 S CA -0.170 58.031 58.200 0.001 0.000 1.234 101 S CB 0.594 63.795 63.200 0.001 0.000 1.119 101 S HN 0.439 nan 8.310 nan 0.000 0.458 102 G N 4.133 112.930 108.800 -0.005 0.000 2.796 102 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.226 102 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.226 102 G C -3.285 171.607 174.900 -0.013 0.000 1.381 102 G CA -1.273 43.821 45.100 -0.010 0.000 0.867 102 G HN 0.423 nan 8.290 nan 0.000 0.552 103 P HA 0.410 nan 4.420 nan 0.000 0.268 103 P C 0.945 178.231 177.300 -0.024 0.000 1.204 103 P CA 0.753 63.836 63.100 -0.029 0.000 0.768 103 P CB 0.928 32.603 31.700 -0.041 0.000 0.842 104 A N 3.306 126.111 122.820 -0.024 0.000 1.933 104 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 104 A C 0.745 178.313 177.584 -0.027 0.000 1.175 104 A CA 1.670 53.699 52.037 -0.014 0.000 0.628 104 A CB -0.394 18.599 19.000 -0.013 0.000 0.814 104 A HN 0.436 nan 8.150 nan 0.000 0.444 105 V N -0.575 119.310 119.914 -0.049 0.000 2.971 105 V HA 0.265 4.385 4.120 -0.000 0.000 0.309 105 V C -1.086 174.969 176.094 -0.064 0.000 1.130 105 V CA -0.988 61.278 62.300 -0.057 0.000 0.964 105 V CB 1.905 33.681 31.823 -0.078 0.000 1.029 105 V HN 0.402 nan 8.190 nan 0.000 0.427 106 D N 4.237 124.601 120.400 -0.059 0.000 2.487 106 D HA 0.139 4.779 4.640 -0.000 0.000 0.243 106 D C -1.563 174.688 176.300 -0.081 0.000 1.154 106 D CA -0.632 53.332 54.000 -0.060 0.000 0.876 106 D CB 1.605 42.375 40.800 -0.051 0.000 1.161 106 D HN 0.219 nan 8.370 nan 0.000 0.478 107 P HA -0.218 nan 4.420 nan 0.000 0.215 107 P C 0.948 178.178 177.300 -0.117 0.000 1.163 107 P CA 1.282 64.317 63.100 -0.109 0.000 0.894 107 P CB 0.119 31.762 31.700 -0.094 0.000 0.791 108 E N -0.743 119.407 120.200 -0.083 0.000 2.072 108 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 108 E C 1.969 178.503 176.600 -0.110 0.000 0.985 108 E CA 1.141 57.493 56.400 -0.080 0.000 0.801 108 E CB -0.568 29.108 29.700 -0.040 0.000 0.750 108 E HN 0.055 nan 8.360 nan 0.000 0.452 109 A N 1.210 123.973 122.820 -0.095 0.000 1.902 109 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 109 A C 2.408 179.911 177.584 -0.134 0.000 1.181 109 A CA 1.899 53.878 52.037 -0.097 0.000 0.623 109 A CB -0.866 18.090 19.000 -0.073 0.000 0.818 109 A HN 0.423 nan 8.150 nan 0.000 0.443 110 A N -1.047 121.684 122.820 -0.150 0.000 1.902 110 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 110 A C 2.322 179.743 177.584 -0.271 0.000 1.181 110 A CA 2.337 54.264 52.037 -0.183 0.000 0.623 110 A CB -1.282 17.612 19.000 -0.177 0.000 0.818 110 A HN 0.439 nan 8.150 nan 0.000 0.443 111 T N -0.319 114.037 114.554 -0.330 0.000 2.708 111 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 111 T C 2.066 176.361 174.700 -0.676 0.000 1.037 111 T CA 1.524 63.269 62.100 -0.591 0.000 1.146 111 T CB -0.237 68.342 68.868 -0.482 0.000 0.865 111 T HN 0.501 nan 8.240 nan 0.000 0.435 112 R N 0.893 121.176 120.500 -0.363 0.000 2.096 112 R HA 0.057 4.397 4.340 -0.000 0.000 0.235 112 R C 2.807 178.996 176.300 -0.186 0.000 1.127 112 R CA 1.195 57.158 56.100 -0.228 0.000 0.968 112 R CB -0.433 29.799 30.300 -0.114 0.000 0.861 112 R HN 0.361 nan 8.270 nan 0.000 0.440 113 A N 0.659 123.369 122.820 -0.183 0.000 1.873 113 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 113 A C 2.343 179.838 177.584 -0.149 0.000 1.186 113 A CA 1.311 53.265 52.037 -0.138 0.000 0.616 113 A CB -0.494 18.434 19.000 -0.121 0.000 0.823 113 A HN 0.105 nan 8.150 nan 0.000 0.442 114 V N -0.838 118.957 119.914 -0.198 0.000 2.358 114 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 114 V C 2.342 178.380 176.094 -0.095 0.000 1.047 114 V CA 1.653 63.864 62.300 -0.148 0.000 1.035 114 V CB -0.963 30.764 31.823 -0.161 0.000 0.658 114 V HN 0.517 nan 8.190 nan 0.000 0.452 115 F N 0.909 120.599 119.950 -0.434 0.000 2.171 115 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 115 F C 2.325 177.895 175.800 -0.382 0.000 1.090 115 F CA 1.613 59.137 58.000 -0.793 0.000 1.293 115 F CB -0.895 37.313 39.000 -1.319 0.000 1.013 115 F HN 0.175 nan 8.300 nan 0.000 0.486 116 K N 0.476 120.848 120.400 -0.046 0.000 2.026 116 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 116 K C 1.981 178.540 176.600 -0.068 0.000 1.048 116 K CA 1.320 57.597 56.287 -0.018 0.000 0.929 116 K CB -0.394 32.083 32.500 -0.039 0.000 0.713 116 K HN 0.036 nan 8.250 nan 0.000 0.439 117 V N 1.257 121.087 119.914 -0.140 0.000 2.358 117 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 117 V C 2.307 178.174 176.094 -0.378 0.000 1.047 117 V CA 1.616 63.754 62.300 -0.270 0.000 1.035 117 V CB -0.401 31.241 31.823 -0.300 0.000 0.658 117 V HN 0.323 nan 8.190 nan 0.000 0.452 118 L N 0.822 121.896 121.223 -0.249 0.000 2.012 118 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 118 L C 2.769 179.627 176.870 -0.019 0.000 1.073 118 L CA 2.059 56.803 54.840 -0.160 0.000 0.748 118 L CB -0.643 41.467 42.059 0.085 0.000 0.891 118 L HN 0.590 nan 8.230 nan 0.000 0.431 119 S N -0.518 115.255 115.700 0.122 0.000 2.442 119 S HA -0.241 4.229 4.470 -0.000 0.000 0.236 119 S C 1.992 176.594 174.600 0.002 0.000 1.007 119 S CA 1.200 59.481 58.200 0.135 0.000 0.965 119 S CB -0.282 63.057 63.200 0.231 0.000 0.773 119 S HN 0.297 nan 8.310 nan 0.000 0.504 120 R N 1.155 121.611 120.500 -0.073 0.000 2.223 120 R HA 0.227 4.567 4.340 -0.000 0.000 0.198 120 R C 1.835 178.058 176.300 -0.128 0.000 0.984 120 R CA 0.896 56.938 56.100 -0.097 0.000 1.018 120 R CB -0.213 30.016 30.300 -0.118 0.000 0.945 120 R HN 0.363 nan 8.270 nan 0.000 0.479 121 E N 0.450 120.522 120.200 -0.214 0.000 2.216 121 E HA 0.079 4.429 4.350 -0.000 0.000 0.192 121 E C 0.946 177.546 176.600 0.001 0.000 0.973 121 E CA 0.465 56.758 56.400 -0.178 0.000 0.851 121 E CB -0.049 29.323 29.700 -0.547 0.000 0.804 121 E HN 0.477 nan 8.360 nan 0.000 0.477 122 I N -0.013 120.559 120.570 0.003 0.000 2.834 122 I HA 0.248 4.418 4.170 -0.000 0.000 0.305 122 I C 0.647 176.771 176.117 0.013 0.000 1.008 122 I CA -0.920 60.408 61.300 0.047 0.000 1.273 122 I CB 1.074 39.106 38.000 0.054 0.000 1.432 122 I HN -0.203 nan 8.210 nan 0.000 0.557 123 S N 2.340 118.046 115.700 0.010 0.000 2.573 123 S HA -0.005 4.465 4.470 -0.000 0.000 0.277 123 S C 0.818 175.400 174.600 -0.029 0.000 1.346 123 S CA -0.091 58.105 58.200 -0.006 0.000 1.034 123 S CB 1.322 64.519 63.200 -0.005 0.000 0.879 123 S HN 0.914 nan 8.310 nan 0.000 0.528 124 Q N 2.238 122.018 119.800 -0.033 0.000 2.124 124 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 124 Q C 2.046 178.006 176.000 -0.067 0.000 0.977 124 Q CA 1.716 57.488 55.803 -0.051 0.000 0.850 124 Q CB -1.066 27.647 28.738 -0.042 0.000 0.901 124 Q HN 1.007 nan 8.270 nan 0.000 0.429 125 G N 0.428 109.197 108.800 -0.052 0.000 2.418 125 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 125 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 125 G C 1.282 176.139 174.900 -0.072 0.000 1.158 125 G CA 1.049 46.115 45.100 -0.056 0.000 0.771 125 G HN 0.424 nan 8.290 nan 0.000 0.545 126 E N 0.078 120.239 120.200 -0.065 0.000 2.107 126 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 126 E C 2.294 178.813 176.600 -0.134 0.000 0.982 126 E CA 0.532 56.886 56.400 -0.077 0.000 0.809 126 E CB -0.433 29.239 29.700 -0.046 0.000 0.756 126 E HN 0.274 nan 8.360 nan 0.000 0.459 127 L N 1.088 122.221 121.223 -0.151 0.000 2.017 127 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 127 L C 1.868 178.541 176.870 -0.329 0.000 1.073 127 L CA 2.066 56.746 54.840 -0.266 0.000 0.745 127 L CB -0.548 41.391 42.059 -0.200 0.000 0.894 127 L HN 0.159 nan 8.230 nan 0.000 0.432 128 E N -0.851 119.217 120.200 -0.220 0.000 2.110 128 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 128 E C 1.836 178.316 176.600 -0.200 0.000 0.988 128 E CA 1.142 57.419 56.400 -0.204 0.000 0.804 128 E CB -0.254 29.366 29.700 -0.134 0.000 0.745 128 E HN 0.598 nan 8.360 nan 0.000 0.458 129 D N 0.532 120.833 120.400 -0.166 0.000 2.097 129 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 129 D C 2.070 178.266 176.300 -0.173 0.000 0.989 129 D CA 0.920 54.838 54.000 -0.136 0.000 0.827 129 D CB 0.159 40.903 40.800 -0.094 0.000 0.966 129 D HN -0.013 nan 8.370 nan 0.000 0.456 130 V N 1.306 121.082 119.914 -0.230 0.000 2.295 130 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 130 V C 2.834 178.702 176.094 -0.378 0.000 1.049 130 V CA 1.117 63.253 62.300 -0.274 0.000 1.024 130 V CB -0.494 31.132 31.823 -0.328 0.000 0.648 130 V HN 0.251 nan 8.190 nan 0.000 0.447 131 L N 0.457 121.366 121.223 -0.524 0.000 2.042 131 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 131 L C 2.584 179.278 176.870 -0.292 0.000 1.076 131 L CA 1.766 56.291 54.840 -0.525 0.000 0.749 131 L CB -1.084 40.653 42.059 -0.537 0.000 0.893 131 L HN 0.488 nan 8.230 nan 0.000 0.432 132 G N -0.373 108.294 108.800 -0.221 0.000 2.509 132 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 132 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 132 G C 1.489 176.321 174.900 -0.113 0.000 1.124 132 G CA 0.277 45.291 45.100 -0.144 0.000 0.776 132 G HN 0.294 nan 8.290 nan 0.000 0.547 133 L N -0.259 120.890 121.223 -0.122 0.000 2.592 133 L HA 0.378 4.718 4.340 -0.000 0.000 0.227 133 L C 0.492 177.317 176.870 -0.075 0.000 1.127 133 L CA -0.140 54.652 54.840 -0.079 0.000 0.884 133 L CB 0.069 42.091 42.059 -0.062 0.000 1.065 133 L HN 0.070 nan 8.230 nan 0.000 0.457 134 L N -0.348 120.810 121.223 -0.109 0.000 2.331 134 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 134 L C -2.223 174.604 176.870 -0.072 0.000 1.022 134 L CA -2.040 52.745 54.840 -0.092 0.000 0.812 134 L CB 1.203 43.189 42.059 -0.121 0.000 1.257 134 L HN -0.247 nan 8.230 nan 0.000 0.435 135 P HA 0.084 nan 4.420 nan 0.000 0.272 135 P C 0.194 177.481 177.300 -0.020 0.000 1.240 135 P CA -0.498 62.582 63.100 -0.034 0.000 0.791 135 P CB 0.764 32.446 31.700 -0.030 0.000 0.978 136 K N 1.271 121.666 120.400 -0.008 0.000 2.074 136 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 136 K C 1.466 178.088 176.600 0.036 0.000 1.048 136 K CA 1.776 58.068 56.287 0.008 0.000 0.926 136 K CB -0.106 32.401 32.500 0.012 0.000 0.713 136 K HN 0.420 nan 8.250 nan 0.000 0.444 137 E N 0.195 120.426 120.200 0.051 0.000 2.204 137 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 137 E C 1.922 178.574 176.600 0.087 0.000 0.990 137 E CA 0.920 57.368 56.400 0.080 0.000 0.821 137 E CB 0.055 29.824 29.700 0.114 0.000 0.750 137 E HN 0.374 nan 8.360 nan 0.000 0.477 138 L N -0.073 121.184 121.223 0.057 0.000 2.307 138 L HA 0.015 4.354 4.340 -0.000 0.000 0.211 138 L C 2.336 179.320 176.870 0.190 0.000 1.099 138 L CA 0.394 55.266 54.840 0.054 0.000 0.816 138 L CB -0.194 41.801 42.059 -0.107 0.000 0.952 138 L HN 0.006 nan 8.230 nan 0.000 0.455 139 R N 0.567 121.139 120.500 0.120 0.000 2.148 139 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 139 R C 2.316 178.754 176.300 0.229 0.000 1.103 139 R CA 1.103 57.279 56.100 0.127 0.000 0.983 139 R CB -0.309 29.973 30.300 -0.031 0.000 0.874 139 R HN 0.277 nan 8.270 nan 0.000 0.451 140 A N 1.093 124.012 122.820 0.165 0.000 2.125 140 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 140 A C 1.976 179.671 177.584 0.185 0.000 1.156 140 A CA 0.926 53.050 52.037 0.145 0.000 0.671 140 A CB -0.337 18.722 19.000 0.098 0.000 0.794 140 A HN 0.188 nan 8.150 nan 0.000 0.459 141 L N -2.405 118.973 121.223 0.258 0.000 2.478 141 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 141 L C 0.510 177.532 176.870 0.253 0.000 1.140 141 L CA -0.305 54.669 54.840 0.223 0.000 0.842 141 L CB -0.136 42.065 42.059 0.237 0.000 0.953 141 L HN 0.498 nan 8.230 nan 0.000 0.452 142 W N 0.204 121.610 121.300 0.177 0.000 2.436 142 W HA 0.274 4.934 4.660 -0.000 0.000 0.347 142 W C -1.097 175.452 176.519 0.049 0.000 1.136 142 W CA -1.685 55.725 57.345 0.107 0.000 1.286 142 W CB -0.133 29.292 29.460 -0.057 0.000 1.253 142 W HN -0.304 nan 8.180 nan 0.000 0.617 143 P HA -0.217 nan 4.420 nan 0.000 0.220 143 P C 0.876 178.245 177.300 0.114 0.000 1.148 143 P CA 1.699 64.887 63.100 0.146 0.000 0.803 143 P CB 0.442 32.207 31.700 0.109 0.000 0.782 144 Q N -0.195 119.679 119.800 0.123 0.000 2.224 144 Q HA 0.186 4.526 4.340 -0.000 0.000 0.203 144 Q C 1.355 177.380 176.000 0.042 0.000 0.970 144 Q CA 1.197 57.028 55.803 0.047 0.000 0.865 144 Q CB -0.845 27.885 28.738 -0.013 0.000 0.922 144 Q HN 0.367 nan 8.270 nan 0.000 0.445 145 G N 0.000 108.851 108.800 0.085 0.000 5.446 145 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 145 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 145 G CA 0.000 45.142 45.100 0.069 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925