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 2glv_1_E DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VAFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.822 176.000 -0.297 0.000 1.003 9 Q CA 0.000 55.501 55.803 -0.504 0.000 1.022 9 Q CB 0.000 28.676 28.738 -0.104 0.000 1.108 10 S N -0.260 115.237 115.700 -0.337 0.000 2.807 10 S HA 0.211 4.680 4.470 -0.002 0.000 0.247 10 S C 0.180 174.735 174.600 -0.076 0.000 1.078 10 S CA 0.177 58.354 58.200 -0.039 0.000 0.867 10 S CB 0.478 63.662 63.200 -0.028 0.000 0.797 10 S HN 0.449 nan 8.310 nan 0.000 0.515 11 Q N 0.635 120.254 119.800 -0.302 0.000 2.257 11 Q HA 0.432 4.771 4.340 -0.002 0.000 0.255 11 Q C -1.811 173.844 176.000 -0.575 0.000 0.920 11 Q CA -0.061 55.558 55.803 -0.308 0.000 0.927 11 Q CB 1.150 29.732 28.738 -0.260 0.000 1.229 11 Q HN 0.397 nan 8.270 nan 0.000 0.433 12 F N 2.126 121.876 119.950 -0.333 0.000 2.529 12 F HA 0.447 4.973 4.527 -0.002 0.000 0.320 12 F C -0.435 175.236 175.800 -0.214 0.000 1.118 12 F CA -0.677 57.228 58.000 -0.158 0.000 0.915 12 F CB 0.983 39.906 39.000 -0.129 0.000 1.161 12 F HN 0.402 nan 8.300 nan 0.000 0.445 13 F N 2.419 122.634 119.950 0.442 0.000 2.411 13 F HA 0.350 4.876 4.527 -0.002 0.000 0.324 13 F C 1.508 177.351 175.800 0.071 0.000 1.086 13 F CA -0.738 57.346 58.000 0.141 0.000 1.028 13 F CB 0.406 39.438 39.000 0.053 0.000 1.284 13 F HN 0.402 nan 8.300 nan 0.000 0.501 14 I N 1.194 121.862 120.570 0.164 0.000 2.181 14 I HA -0.311 3.858 4.170 -0.002 0.000 0.247 14 I C 2.142 178.308 176.117 0.082 0.000 1.081 14 I CA 1.709 63.052 61.300 0.072 0.000 1.340 14 I CB -0.443 37.585 38.000 0.046 0.000 1.036 14 I HN 0.572 nan 8.210 nan 0.000 0.417 15 E N -0.036 120.185 120.200 0.036 0.000 2.065 15 E HA -0.311 4.038 4.350 -0.002 0.000 0.201 15 E C 2.194 178.830 176.600 0.060 0.000 1.016 15 E CA 2.482 58.859 56.400 -0.039 0.000 0.818 15 E CB -0.913 28.658 29.700 -0.215 0.000 0.749 15 E HN 0.734 nan 8.360 nan 0.000 0.453 16 H N 0.441 119.684 119.070 0.289 0.000 2.421 16 H HA 0.003 4.558 4.556 -0.001 0.000 0.298 16 H C 2.291 177.932 175.328 0.521 0.000 1.087 16 H CA 1.073 57.407 56.048 0.477 0.000 1.330 16 H CB -0.154 29.913 29.762 0.509 0.000 1.388 16 H HN 0.112 nan 8.280 nan 0.000 0.526 17 I N 0.211 121.026 120.570 0.409 0.000 2.315 17 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 17 I C 1.576 177.818 176.117 0.207 0.000 1.117 17 I CA 0.501 61.967 61.300 0.276 0.000 1.404 17 I CB -0.063 37.937 38.000 0.000 0.000 1.071 17 I HN 0.264 nan 8.210 nan 0.000 0.419 18 L N 0.528 121.839 121.223 0.147 0.000 2.131 18 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 18 L C 2.438 179.341 176.870 0.055 0.000 1.092 18 L CA 1.820 56.711 54.840 0.085 0.000 0.759 18 L CB -1.200 40.897 42.059 0.065 0.000 0.903 18 L HN 0.423 nan 8.230 nan 0.000 0.435 19 Q N -1.517 118.343 119.800 0.101 0.000 2.389 19 Q HA -0.038 4.301 4.340 -0.002 0.000 0.204 19 Q C 1.708 177.593 176.000 -0.191 0.000 0.944 19 Q CA 0.548 56.348 55.803 -0.004 0.000 0.908 19 Q CB 0.528 29.324 28.738 0.097 0.000 1.002 19 Q HN 0.378 nan 8.270 nan 0.000 0.493 20 I N -0.038 120.443 120.570 -0.149 0.000 2.899 20 I HA 0.060 4.229 4.170 -0.002 0.000 0.257 20 I C 1.023 176.783 176.117 -0.595 0.000 1.115 20 I CA 0.495 61.517 61.300 -0.464 0.000 1.451 20 I CB -0.388 37.341 38.000 -0.453 0.000 1.251 20 I HN 0.090 nan 8.210 nan 0.000 0.456 21 L N 3.202 124.306 121.223 -0.198 0.000 2.395 21 L HA 0.163 4.502 4.340 -0.002 0.000 0.269 21 L C -1.154 175.716 176.870 -0.000 0.000 1.133 21 L CA -1.077 53.721 54.840 -0.071 0.000 0.812 21 L CB 0.659 42.780 42.059 0.104 0.000 1.125 21 L HN -0.005 nan 8.230 nan 0.000 0.452 22 P HA -0.037 nan 4.420 nan 0.000 0.235 22 P C 0.011 177.302 177.300 -0.015 0.000 1.177 22 P CA 0.452 63.539 63.100 -0.021 0.000 0.785 22 P CB 0.134 31.793 31.700 -0.068 0.000 0.885 23 H N 0.836 119.896 119.070 -0.017 0.000 2.897 23 H HA 0.287 4.842 4.556 -0.002 0.000 0.347 23 H C 1.106 176.436 175.328 0.002 0.000 1.068 23 H CA 0.622 56.665 56.048 -0.009 0.000 1.426 23 H CB 0.247 30.002 29.762 -0.013 0.000 1.410 23 H HN -0.036 nan 8.280 nan 0.000 0.597 24 R N 0.857 121.427 120.500 0.117 0.000 2.831 24 R HA 0.181 4.521 4.340 -0.002 0.000 0.266 24 R C -0.904 175.465 176.300 0.115 0.000 1.051 24 R CA -1.272 54.892 56.100 0.107 0.000 0.943 24 R CB 1.028 31.376 30.300 0.081 0.000 1.228 24 R HN 0.655 nan 8.270 nan 0.000 0.467 25 Y N 3.923 124.236 120.300 0.023 0.000 2.811 25 Y HA 0.032 4.581 4.550 -0.002 0.000 0.334 25 Y C -1.198 174.705 175.900 0.005 0.000 1.247 25 Y CA -0.364 57.744 58.100 0.014 0.000 1.526 25 Y CB 0.561 39.025 38.460 0.007 0.000 1.284 25 Y HN 0.293 nan 8.280 nan 0.000 0.586 26 P HA 0.161 nan 4.420 nan 0.000 0.240 26 P C -0.530 176.548 177.300 -0.370 0.000 1.854 26 P CA 0.138 62.659 63.100 -0.966 0.000 1.081 26 P CB 0.337 31.320 31.700 -1.196 0.000 1.646 27 M N -0.050 119.459 119.600 -0.152 0.000 2.504 27 M HA 0.259 4.738 4.480 -0.002 0.000 0.370 27 M C -0.056 176.278 176.300 0.057 0.000 1.110 27 M CA -0.340 54.939 55.300 -0.035 0.000 0.938 27 M CB 0.756 33.360 32.600 0.006 0.000 1.460 27 M HN 0.070 nan 8.290 nan 0.000 0.535 28 L N 1.802 123.050 121.223 0.042 0.000 2.264 28 L HA 0.386 4.725 4.340 -0.002 0.000 0.287 28 L C -0.203 176.673 176.870 0.010 0.000 1.039 28 L CA -0.103 54.759 54.840 0.037 0.000 0.829 28 L CB 0.427 42.526 42.059 0.067 0.000 1.211 28 L HN 0.243 nan 8.230 nan 0.000 0.427 29 L N 6.265 127.479 121.223 -0.016 0.000 2.984 29 L HA 0.315 4.654 4.340 -0.002 0.000 0.246 29 L C -0.795 176.126 176.870 0.085 0.000 1.268 29 L CA -0.234 54.642 54.840 0.061 0.000 1.054 29 L CB 0.405 42.542 42.059 0.131 0.000 1.393 29 L HN 0.307 nan 8.230 nan 0.000 0.532 30 V N -1.583 118.328 119.914 -0.005 0.000 2.525 30 V HA 0.277 4.396 4.120 -0.002 0.000 0.299 30 V C -0.103 175.918 176.094 -0.121 0.000 1.034 30 V CA -0.521 61.766 62.300 -0.022 0.000 0.863 30 V CB 2.231 33.979 31.823 -0.125 0.000 0.999 30 V HN 0.112 nan 8.190 nan 0.000 0.423 31 D N 2.770 123.038 120.400 -0.220 0.000 2.366 31 D HA 0.172 4.811 4.640 -0.002 0.000 0.205 31 D C 0.746 176.831 176.300 -0.359 0.000 1.022 31 D CA 0.466 54.306 54.000 -0.266 0.000 0.868 31 D CB 1.078 41.708 40.800 -0.284 0.000 0.953 31 D HN 0.511 nan 8.370 nan 0.000 0.514 32 R N 0.396 120.588 120.500 -0.514 0.000 2.736 32 R HA 0.186 4.525 4.340 -0.002 0.000 0.250 32 R C -1.965 174.092 176.300 -0.406 0.000 1.098 32 R CA -0.502 55.312 56.100 -0.477 0.000 0.978 32 R CB 1.192 31.163 30.300 -0.550 0.000 1.263 32 R HN -0.235 nan 8.270 nan 0.000 0.460 33 I N 4.340 124.723 120.570 -0.312 0.000 2.307 33 I HA 0.158 4.327 4.170 -0.002 0.000 0.289 33 I C 1.551 177.618 176.117 -0.084 0.000 1.021 33 I CA -0.213 60.968 61.300 -0.198 0.000 1.224 33 I CB 1.077 38.935 38.000 -0.238 0.000 1.376 33 I HN 0.864 nan 8.210 nan 0.000 0.470 34 T N 1.929 116.462 114.554 -0.034 0.000 3.057 34 T HA 0.250 4.599 4.350 -0.002 0.000 0.254 34 T C 0.515 175.217 174.700 0.003 0.000 1.094 34 T CA 0.214 62.302 62.100 -0.019 0.000 1.088 34 T CB 0.354 69.233 68.868 0.019 0.000 0.934 34 T HN 0.579 nan 8.240 nan 0.000 0.497 35 E N 0.199 120.413 120.200 0.023 0.000 2.321 35 E HA 0.640 4.989 4.350 -0.002 0.000 0.278 35 E C -2.174 174.476 176.600 0.083 0.000 0.902 35 E CA -0.952 55.477 56.400 0.048 0.000 0.758 35 E CB 2.579 32.292 29.700 0.022 0.000 1.213 35 E HN 0.090 nan 8.360 nan 0.000 0.426 36 L N 1.856 123.154 121.223 0.124 0.000 2.543 36 L HA 0.330 4.669 4.340 -0.002 0.000 0.265 36 L C -1.900 175.043 176.870 0.122 0.000 0.945 36 L CA -0.013 54.910 54.840 0.138 0.000 0.869 36 L CB 1.977 44.175 42.059 0.231 0.000 1.294 36 L HN 0.572 nan 8.230 nan 0.000 0.405 37 Q N 4.178 124.033 119.800 0.092 0.000 2.350 37 Q HA 0.737 5.076 4.340 -0.002 0.000 0.255 37 Q C -0.308 175.741 176.000 0.082 0.000 0.951 37 Q CA -0.667 55.188 55.803 0.085 0.000 0.751 37 Q CB 2.021 30.804 28.738 0.075 0.000 1.296 37 Q HN 0.936 nan 8.270 nan 0.000 0.453 38 A N 2.562 125.431 122.820 0.082 0.000 2.615 38 A HA -0.173 4.147 4.320 -0.002 0.000 0.240 38 A C 0.465 178.119 177.584 0.118 0.000 1.003 38 A CA 1.152 53.239 52.037 0.084 0.000 0.778 38 A CB -0.442 18.607 19.000 0.081 0.000 0.907 38 A HN 1.066 nan 8.150 nan 0.000 0.507 39 N N 0.372 119.178 118.700 0.177 0.000 2.717 39 N HA -0.326 4.413 4.740 -0.002 0.000 0.248 39 N C 0.788 176.426 175.510 0.213 0.000 1.099 39 N CA 2.225 55.447 53.050 0.285 0.000 0.843 39 N CB -0.854 37.768 38.487 0.226 0.000 1.155 39 N HN 0.875 nan 8.380 nan 0.000 0.580 40 Q N -0.622 119.269 119.800 0.151 0.000 2.642 40 Q HA 0.240 4.579 4.340 -0.002 0.000 0.202 40 Q C 0.283 176.349 176.000 0.110 0.000 0.845 40 Q CA 0.536 56.410 55.803 0.117 0.000 0.873 40 Q CB 0.506 29.296 28.738 0.087 0.000 1.190 40 Q HN 0.475 nan 8.270 nan 0.000 0.642 41 K N -0.385 120.070 120.400 0.091 0.000 2.548 41 K HA 0.695 5.014 4.320 -0.002 0.000 0.282 41 K C -1.682 174.954 176.600 0.061 0.000 1.006 41 K CA -0.843 55.491 56.287 0.079 0.000 0.892 41 K CB 2.144 34.692 32.500 0.081 0.000 1.499 41 K HN 0.141 nan 8.250 nan 0.000 0.433 42 I N 0.982 121.580 120.570 0.048 0.000 2.775 42 I HA 0.441 4.610 4.170 -0.002 0.000 0.295 42 I C -1.905 174.210 176.117 -0.004 0.000 1.287 42 I CA -0.988 60.329 61.300 0.028 0.000 1.029 42 I CB 2.334 40.345 38.000 0.019 0.000 1.282 42 I HN 0.500 nan 8.210 nan 0.000 0.426 43 V N 6.903 126.794 119.914 -0.038 0.000 2.531 43 V HA 0.951 5.070 4.120 -0.002 0.000 0.301 43 V C -0.090 175.960 176.094 -0.074 0.000 1.034 43 V CA -0.043 62.173 62.300 -0.139 0.000 0.865 43 V CB 1.258 32.958 31.823 -0.204 0.000 0.995 43 V HN 0.909 nan 8.190 nan 0.000 0.424 44 A N 4.673 127.475 122.820 -0.030 0.000 2.567 44 A HA 1.074 5.393 4.320 -0.002 0.000 0.289 44 A C -1.596 176.054 177.584 0.109 0.000 1.177 44 A CA -0.545 51.511 52.037 0.031 0.000 0.694 44 A CB 2.178 21.173 19.000 -0.007 0.000 1.292 44 A HN 1.509 nan 8.150 nan 0.000 0.425 45 Y N -1.527 118.708 120.300 -0.109 0.000 2.689 45 Y HA 0.810 5.359 4.550 -0.002 0.000 0.333 45 Y C -1.098 174.685 175.900 -0.194 0.000 1.208 45 Y CA -1.009 56.910 58.100 -0.302 0.000 1.055 45 Y CB 1.247 39.552 38.460 -0.258 0.000 1.304 45 Y HN 0.778 nan 8.280 nan 0.000 0.455 46 K N 2.196 122.464 120.400 -0.220 0.000 2.513 46 K HA 0.423 4.742 4.320 -0.002 0.000 0.251 46 K C -1.728 174.843 176.600 -0.048 0.000 0.939 46 K CA -0.755 55.439 56.287 -0.156 0.000 0.793 46 K CB 1.575 34.049 32.500 -0.042 0.000 1.241 46 K HN 0.880 nan 8.250 nan 0.000 0.431 47 N N 3.237 121.943 118.700 0.010 0.000 2.529 47 N HA 0.256 4.995 4.740 -0.002 0.000 0.278 47 N C -0.450 175.040 175.510 -0.032 0.000 1.146 47 N CA -0.177 52.894 53.050 0.036 0.000 0.980 47 N CB 0.637 39.176 38.487 0.087 0.000 1.124 47 N HN 0.438 nan 8.380 nan 0.000 0.458 48 I N 1.116 121.658 120.570 -0.045 0.000 2.330 48 I HA 0.236 4.405 4.170 -0.002 0.000 0.289 48 I C 0.856 177.035 176.117 0.103 0.000 1.001 48 I CA -0.266 61.029 61.300 -0.008 0.000 1.193 48 I CB 0.510 38.459 38.000 -0.086 0.000 1.345 48 I HN 0.288 nan 8.210 nan 0.000 0.461 49 T N 4.269 118.945 114.554 0.204 0.000 2.930 49 T HA 0.382 4.731 4.350 -0.002 0.000 0.290 49 T C 0.598 175.468 174.700 0.283 0.000 1.052 49 T CA -0.383 61.832 62.100 0.192 0.000 1.017 49 T CB 1.206 70.170 68.868 0.160 0.000 1.137 49 T HN 0.357 nan 8.240 nan 0.000 0.511 50 F N 2.639 122.622 119.950 0.056 0.000 2.325 50 F HA 0.237 4.764 4.527 0.001 0.000 0.299 50 F C 1.732 177.667 175.800 0.224 0.000 1.090 50 F CA 1.033 59.057 58.000 0.039 0.000 1.392 50 F CB -0.060 38.914 39.000 -0.042 0.000 1.053 50 F HN 0.630 nan 8.300 nan 0.000 0.521 51 N N 1.581 120.386 118.700 0.175 0.000 2.926 51 N HA -0.053 4.686 4.740 -0.002 0.000 0.284 51 N C -0.905 174.656 175.510 0.085 0.000 1.303 51 N CA 0.151 53.254 53.050 0.088 0.000 1.062 51 N CB -0.369 38.196 38.487 0.130 0.000 1.389 51 N HN 0.469 nan 8.380 nan 0.000 0.538 52 E N -0.204 120.048 120.200 0.086 0.000 2.210 52 E HA 0.029 4.378 4.350 -0.002 0.000 0.266 52 E C -0.067 176.500 176.600 -0.056 0.000 0.883 52 E CA -0.709 55.731 56.400 0.066 0.000 0.761 52 E CB 1.780 31.529 29.700 0.082 0.000 1.156 52 E HN 0.117 nan 8.360 nan 0.000 0.412 53 D N 2.029 122.400 120.400 -0.047 0.000 2.106 53 D HA -0.186 4.453 4.640 -0.002 0.000 0.191 53 D C 1.827 178.023 176.300 -0.174 0.000 0.997 53 D CA 1.941 55.894 54.000 -0.078 0.000 0.834 53 D CB 0.069 40.849 40.800 -0.034 0.000 0.956 53 D HN 0.351 nan 8.370 nan 0.000 0.448 54 V N -0.687 119.045 119.914 -0.302 0.000 2.357 54 V HA -0.322 3.797 4.120 -0.002 0.000 0.257 54 V C 2.398 178.264 176.094 -0.379 0.000 1.082 54 V CA 1.939 63.984 62.300 -0.424 0.000 1.078 54 V CB -1.604 29.809 31.823 -0.683 0.000 0.663 54 V HN 0.163 nan 8.190 nan 0.000 0.455 55 F N 0.975 120.843 119.950 -0.137 0.000 2.546 55 F HA -0.028 4.498 4.527 -0.000 0.000 0.298 55 F C 2.412 178.149 175.800 -0.105 0.000 1.120 55 F CA 1.030 58.951 58.000 -0.131 0.000 1.456 55 F CB -0.541 38.319 39.000 -0.235 0.000 1.088 55 F HN 0.209 nan 8.300 nan 0.000 0.572 56 N N 0.126 118.836 118.700 0.016 0.000 2.309 56 N HA -0.069 4.671 4.740 -0.002 0.000 0.182 56 N C 1.863 177.410 175.510 0.063 0.000 1.018 56 N CA 1.328 54.401 53.050 0.038 0.000 0.876 56 N CB -0.214 38.276 38.487 0.005 0.000 0.972 56 N HN 0.317 nan 8.380 nan 0.000 0.434 57 G N -1.894 106.922 108.800 0.027 0.000 3.839 57 G HA2 0.048 4.007 3.960 -0.002 0.000 0.286 57 G HA3 0.048 4.007 3.960 -0.002 0.000 0.286 57 G C -0.379 174.497 174.900 -0.041 0.000 1.005 57 G CA -0.155 44.963 45.100 0.030 0.000 0.824 57 G HN 0.308 nan 8.290 nan 0.000 0.489 58 H N -0.424 118.512 119.070 -0.222 0.000 2.562 58 H HA 0.530 5.085 4.556 -0.002 0.000 0.230 58 H C -1.486 173.656 175.328 -0.310 0.000 1.415 58 H CA -0.487 55.135 56.048 -0.711 0.000 1.454 58 H CB -0.045 29.298 29.762 -0.698 0.000 1.716 58 H HN 0.039 nan 8.280 nan 0.000 0.538 59 F N 1.898 121.932 119.950 0.140 0.000 2.588 59 F HA 0.440 4.966 4.527 -0.002 0.000 0.314 59 F C -2.133 173.724 175.800 0.095 0.000 1.069 59 F CA -2.676 55.339 58.000 0.025 0.000 0.931 59 F CB 1.627 40.575 39.000 -0.087 0.000 1.260 59 F HN 0.201 nan 8.300 nan 0.000 0.465 60 P HA -0.039 nan 4.420 nan 0.000 0.262 60 P C -0.325 177.082 177.300 0.178 0.000 1.182 60 P CA 0.571 63.792 63.100 0.202 0.000 0.761 60 P CB 0.425 32.214 31.700 0.149 0.000 0.795 61 N N 0.558 119.359 118.700 0.168 0.000 2.800 61 N HA -0.184 4.555 4.740 -0.002 0.000 0.250 61 N C -0.016 175.558 175.510 0.106 0.000 1.078 61 N CA 1.235 54.352 53.050 0.111 0.000 0.804 61 N CB -1.178 37.352 38.487 0.071 0.000 1.135 61 N HN 0.644 nan 8.380 nan 0.000 0.565 62 K N -0.048 120.451 120.400 0.165 0.000 2.889 62 K HA 0.113 4.432 4.320 -0.002 0.000 0.252 62 K C -2.971 173.765 176.600 0.228 0.000 1.308 62 K CA -0.725 55.658 56.287 0.160 0.000 0.952 62 K CB 1.247 33.835 32.500 0.148 0.000 1.341 62 K HN -0.187 nan 8.250 nan 0.000 0.548 63 P HA 0.083 nan 4.420 nan 0.000 0.264 63 P C -0.411 176.994 177.300 0.174 0.000 1.229 63 P CA -0.035 63.148 63.100 0.139 0.000 0.780 63 P CB 0.323 31.924 31.700 -0.166 0.000 0.808 64 I N 5.159 125.984 120.570 0.425 0.000 2.410 64 I HA 0.222 4.391 4.170 -0.002 0.000 0.286 64 I C 0.407 176.887 176.117 0.606 0.000 1.009 64 I CA -1.067 60.502 61.300 0.448 0.000 1.111 64 I CB 0.962 39.203 38.000 0.400 0.000 1.262 64 I HN 0.209 nan 8.210 nan 0.000 0.443 65 F N 9.066 129.282 119.950 0.442 0.000 2.578 65 F HA 0.211 4.737 4.527 -0.002 0.000 0.376 65 F C -1.836 173.924 175.800 -0.067 0.000 1.085 65 F CA -1.232 56.898 58.000 0.218 0.000 1.260 65 F CB 0.450 39.583 39.000 0.221 0.000 1.095 65 F HN 0.272 nan 8.300 nan 0.000 0.573 66 P HA 0.119 nan 4.420 nan 0.000 0.271 66 P C 0.567 177.545 177.300 -0.537 0.000 1.226 66 P CA 0.355 62.945 63.100 -0.849 0.000 0.765 66 P CB 0.941 32.004 31.700 -1.063 0.000 0.835 67 G N 3.124 111.613 108.800 -0.519 0.000 2.469 67 G HA2 -0.289 3.671 3.960 -0.002 0.000 0.219 67 G HA3 -0.289 3.671 3.960 -0.002 0.000 0.219 67 G C 1.394 176.149 174.900 -0.241 0.000 1.150 67 G CA 1.283 45.919 45.100 -0.773 0.000 0.763 67 G HN 0.477 nan 8.290 nan 0.000 0.561 68 V N -0.732 119.051 119.914 -0.218 0.000 2.469 68 V HA -0.063 4.056 4.120 -0.002 0.000 0.251 68 V C 2.671 178.755 176.094 -0.017 0.000 1.064 68 V CA 1.697 63.980 62.300 -0.028 0.000 1.066 68 V CB -0.546 31.227 31.823 -0.084 0.000 0.667 68 V HN 0.346 nan 8.190 nan 0.000 0.461 69 L N -0.541 120.580 121.223 -0.171 0.000 2.217 69 L HA -0.006 4.333 4.340 -0.002 0.000 0.211 69 L C 2.628 179.610 176.870 0.186 0.000 1.107 69 L CA 1.485 56.250 54.840 -0.126 0.000 0.783 69 L CB -0.425 41.307 42.059 -0.544 0.000 0.919 69 L HN 0.290 nan 8.230 nan 0.000 0.442 70 I N -0.915 119.835 120.570 0.299 0.000 2.226 70 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 70 I C 2.443 178.783 176.117 0.371 0.000 1.100 70 I CA 0.971 62.571 61.300 0.500 0.000 1.374 70 I CB -0.304 38.012 38.000 0.527 0.000 1.057 70 I HN 0.011 nan 8.210 nan 0.000 0.413 71 V N 0.853 120.957 119.914 0.317 0.000 2.343 71 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 71 V C 2.549 178.778 176.094 0.224 0.000 1.051 71 V CA 2.133 64.588 62.300 0.257 0.000 1.036 71 V CB -0.640 31.323 31.823 0.235 0.000 0.654 71 V HN 0.428 nan 8.190 nan 0.000 0.451 72 E N 1.112 121.438 120.200 0.210 0.000 2.085 72 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 72 E C 2.169 178.748 176.600 -0.036 0.000 0.994 72 E CA 1.814 58.316 56.400 0.171 0.000 0.801 72 E CB -0.822 28.956 29.700 0.130 0.000 0.743 72 E HN 0.477 nan 8.360 nan 0.000 0.453 73 G N 0.220 108.975 108.800 -0.076 0.000 2.421 73 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.216 73 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.216 73 G C 1.645 175.981 174.900 -0.940 0.000 1.171 73 G CA 1.107 45.921 45.100 -0.477 0.000 0.775 73 G HN 0.280 nan 8.290 nan 0.000 0.543 74 M N 0.888 120.094 119.600 -0.657 0.000 2.108 74 M HA -0.065 4.415 4.480 -0.002 0.000 0.261 74 M C 2.996 179.140 176.300 -0.260 0.000 1.066 74 M CA 1.519 56.580 55.300 -0.399 0.000 1.107 74 M CB -0.223 32.366 32.600 -0.018 0.000 1.356 74 M HN 0.326 nan 8.290 nan 0.000 0.406 75 A N -0.262 122.447 122.820 -0.186 0.000 1.898 75 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 75 A C 1.995 179.390 177.584 -0.316 0.000 1.181 75 A CA 1.468 53.353 52.037 -0.253 0.000 0.620 75 A CB -0.635 18.087 19.000 -0.462 0.000 0.819 75 A HN 0.545 nan 8.150 nan 0.000 0.442 76 Q N -0.252 119.337 119.800 -0.352 0.000 2.084 76 Q HA -0.119 4.221 4.340 -0.002 0.000 0.202 76 Q C 2.461 178.300 176.000 -0.269 0.000 0.978 76 Q CA 1.706 57.284 55.803 -0.375 0.000 0.844 76 Q CB -0.185 28.264 28.738 -0.483 0.000 0.898 76 Q HN 0.660 nan 8.270 nan 0.000 0.426 77 S N 0.302 115.811 115.700 -0.318 0.000 2.359 77 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 77 S C 1.945 176.475 174.600 -0.117 0.000 1.035 77 S CA 1.184 59.260 58.200 -0.207 0.000 1.018 77 S CB -0.622 62.445 63.200 -0.221 0.000 0.876 77 S HN 0.643 nan 8.310 nan 0.000 0.448 78 G N 1.114 109.821 108.800 -0.154 0.000 2.422 78 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.218 78 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.218 78 G C 1.400 176.160 174.900 -0.233 0.000 1.146 78 G CA 0.919 45.927 45.100 -0.153 0.000 0.769 78 G HN 0.570 nan 8.290 nan 0.000 0.547 79 G N 0.060 108.746 108.800 -0.190 0.000 2.422 79 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 79 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 79 G C 1.546 176.439 174.900 -0.011 0.000 1.140 79 G CA 0.654 45.660 45.100 -0.157 0.000 0.775 79 G HN 0.359 nan 8.290 nan 0.000 0.545 80 F N 0.563 120.432 119.950 -0.135 0.000 2.186 80 F HA 0.062 4.588 4.527 -0.001 0.000 0.299 80 F C 2.279 177.958 175.800 -0.201 0.000 1.090 80 F CA 0.891 58.822 58.000 -0.116 0.000 1.307 80 F CB -0.066 38.822 39.000 -0.187 0.000 1.019 80 F HN 0.116 nan 8.300 nan 0.000 0.489 81 L N 0.588 121.738 121.223 -0.123 0.000 2.046 81 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 81 L C 2.390 178.867 176.870 -0.655 0.000 1.077 81 L CA 2.124 56.791 54.840 -0.290 0.000 0.747 81 L CB -1.450 40.464 42.059 -0.242 0.000 0.896 81 L HN 0.133 nan 8.230 nan 0.000 0.432 82 A N -0.882 121.340 122.820 -0.997 0.000 1.845 82 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 82 A C 2.192 179.256 177.584 -0.868 0.000 1.195 82 A CA 1.860 52.923 52.037 -1.624 0.000 0.616 82 A CB -1.236 16.671 19.000 -1.821 0.000 0.832 82 A HN 0.435 nan 8.150 nan 0.000 0.443 83 F N 1.067 120.687 119.950 -0.551 0.000 2.043 83 F HA -0.294 4.232 4.527 -0.001 0.000 0.297 83 F C 3.129 178.763 175.800 -0.276 0.000 1.118 83 F CA 2.509 60.333 58.000 -0.293 0.000 1.202 83 F CB -0.767 38.066 39.000 -0.278 0.000 0.965 83 F HN 0.410 nan 8.300 nan 0.000 0.482 84 T N -3.362 111.076 114.554 -0.194 0.000 2.708 84 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 84 T C 2.083 176.719 174.700 -0.107 0.000 1.037 84 T CA 1.528 63.530 62.100 -0.163 0.000 1.146 84 T CB -0.925 67.772 68.868 -0.286 0.000 0.865 84 T HN 0.154 nan 8.240 nan 0.000 0.435 85 S N 1.616 117.205 115.700 -0.186 0.000 2.387 85 S HA 0.043 4.512 4.470 -0.002 0.000 0.230 85 S C 1.956 176.506 174.600 -0.084 0.000 1.035 85 S CA 1.324 59.473 58.200 -0.085 0.000 1.014 85 S CB -0.524 62.648 63.200 -0.047 0.000 0.836 85 S HN 0.455 nan 8.310 nan 0.000 0.466 86 L N -1.315 119.747 121.223 -0.267 0.000 2.209 86 L HA 0.079 4.418 4.340 -0.002 0.000 0.207 86 L C 1.022 177.548 176.870 -0.572 0.000 1.094 86 L CA 0.689 55.213 54.840 -0.527 0.000 0.790 86 L CB -0.119 41.293 42.059 -1.077 0.000 0.932 86 L HN 0.465 nan 8.230 nan 0.000 0.447 87 W N 0.412 121.720 121.300 0.012 0.000 1.948 87 W HA 0.419 5.078 4.660 -0.002 0.000 0.300 87 W C 0.981 177.504 176.519 0.007 0.000 0.890 87 W CA 0.179 57.533 57.345 0.015 0.000 1.799 87 W CB -0.583 28.884 29.460 0.013 0.000 1.073 87 W HN 0.147 nan 8.180 nan 0.000 0.499 88 G N 2.135 111.034 108.800 0.165 0.000 2.578 88 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.275 88 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.275 88 G C -0.725 174.269 174.900 0.157 0.000 1.271 88 G CA 0.044 45.237 45.100 0.154 0.000 0.941 88 G HN 0.173 nan 8.290 nan 0.000 0.564 89 F N 2.768 122.755 119.950 0.062 0.000 2.451 89 F HA 0.507 5.033 4.527 -0.002 0.000 0.356 89 F C 0.115 175.944 175.800 0.048 0.000 1.178 89 F CA -0.601 57.421 58.000 0.038 0.000 1.210 89 F CB 0.474 39.545 39.000 0.119 0.000 1.504 89 F HN 0.335 nan 8.300 nan 0.000 0.598 90 D N 7.261 127.457 120.400 -0.340 0.000 2.461 90 D HA 0.280 4.920 4.640 -0.002 0.000 0.240 90 D C -2.100 173.950 176.300 -0.416 0.000 1.094 90 D CA -1.963 51.872 54.000 -0.275 0.000 0.868 90 D CB 2.144 42.875 40.800 -0.114 0.000 1.062 90 D HN 0.215 nan 8.370 nan 0.000 0.530 91 P HA -0.045 nan 4.420 nan 0.000 0.225 91 P C 0.405 177.560 177.300 -0.242 0.000 1.148 91 P CA 1.007 63.897 63.100 -0.351 0.000 0.779 91 P CB 0.588 32.161 31.700 -0.212 0.000 0.780 92 E N -1.610 118.464 120.200 -0.211 0.000 2.330 92 E HA 0.035 4.384 4.350 -0.002 0.000 0.200 92 E C 1.655 178.125 176.600 -0.217 0.000 0.922 92 E CA 0.065 56.358 56.400 -0.178 0.000 0.935 92 E CB -0.207 29.413 29.700 -0.133 0.000 0.917 92 E HN 0.070 nan 8.360 nan 0.000 0.491 93 I N 1.428 121.825 120.570 -0.288 0.000 2.454 93 I HA -0.137 4.032 4.170 -0.002 0.000 0.254 93 I C 2.241 178.160 176.117 -0.331 0.000 1.156 93 I CA 1.054 62.098 61.300 -0.426 0.000 1.433 93 I CB -1.428 36.124 38.000 -0.748 0.000 1.082 93 I HN 0.020 nan 8.210 nan 0.000 0.432 94 A N 0.676 123.341 122.820 -0.258 0.000 2.119 94 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 94 A C 2.181 179.649 177.584 -0.194 0.000 1.153 94 A CA 0.760 52.648 52.037 -0.247 0.000 0.692 94 A CB -0.424 18.225 19.000 -0.585 0.000 0.799 94 A HN 0.343 nan 8.150 nan 0.000 0.458 95 K N -0.112 120.187 120.400 -0.168 0.000 2.525 95 K HA -0.026 4.293 4.320 -0.002 0.000 0.192 95 K C 0.581 177.135 176.600 -0.076 0.000 1.029 95 K CA 1.224 57.440 56.287 -0.117 0.000 1.029 95 K CB -0.026 32.410 32.500 -0.108 0.000 0.814 95 K HN 0.593 nan 8.250 nan 0.000 0.503 96 T N -1.455 113.056 114.554 -0.071 0.000 3.448 96 T HA 0.260 4.609 4.350 -0.002 0.000 0.271 96 T C -0.353 174.351 174.700 0.006 0.000 1.002 96 T CA -0.739 61.333 62.100 -0.047 0.000 0.995 96 T CB 0.224 69.040 68.868 -0.086 0.000 1.153 96 T HN -0.209 nan 8.240 nan 0.000 0.510 97 K N 2.899 123.357 120.400 0.097 0.000 2.897 97 K HA 0.203 4.522 4.320 -0.002 0.000 0.243 97 K C 0.265 177.026 176.600 0.269 0.000 1.189 97 K CA -0.534 55.872 56.287 0.198 0.000 1.032 97 K CB 1.174 33.879 32.500 0.342 0.000 1.302 97 K HN 0.509 nan 8.250 nan 0.000 0.568 98 I N -1.088 119.554 120.570 0.119 0.000 3.494 98 I HA 0.190 4.359 4.170 -0.002 0.000 0.266 98 I C -0.026 176.146 176.117 0.091 0.000 1.264 98 I CA -0.051 61.294 61.300 0.076 0.000 1.230 98 I CB 0.097 38.093 38.000 -0.007 0.000 1.420 98 I HN 0.032 nan 8.210 nan 0.000 0.675 99 V N 3.187 123.128 119.914 0.046 0.000 2.349 99 V HA 0.659 4.778 4.120 -0.002 0.000 0.284 99 V C 0.463 176.550 176.094 -0.012 0.000 1.014 99 V CA -0.575 61.746 62.300 0.035 0.000 0.826 99 V CB 0.405 32.311 31.823 0.138 0.000 1.009 99 V HN 1.059 nan 8.190 nan 0.000 0.431 100 A N 4.636 127.453 122.820 -0.006 0.000 2.306 100 A HA 0.806 5.125 4.320 -0.002 0.000 0.314 100 A C -0.853 176.766 177.584 0.057 0.000 1.164 100 A CA -0.324 51.734 52.037 0.035 0.000 0.822 100 A CB 0.558 19.588 19.000 0.049 0.000 1.130 100 A HN 0.565 nan 8.150 nan 0.000 0.496 101 F N 2.234 122.204 119.950 0.032 0.000 2.420 101 F HA 0.402 4.928 4.527 -0.002 0.000 0.352 101 F C 1.115 176.931 175.800 0.026 0.000 1.108 101 F CA -0.691 57.328 58.000 0.032 0.000 1.162 101 F CB 1.362 40.380 39.000 0.029 0.000 1.118 101 F HN 0.645 nan 8.300 nan 0.000 0.510 102 M N 1.429 121.259 119.600 0.384 0.000 2.718 102 M HA 0.115 4.594 4.480 -0.002 0.000 0.259 102 M C 0.196 176.572 176.300 0.128 0.000 1.240 102 M CA 0.653 56.068 55.300 0.192 0.000 1.210 102 M CB 0.352 33.035 32.600 0.139 0.000 1.281 102 M HN 0.588 nan 8.290 nan 0.000 0.515 103 T N -0.961 113.684 114.554 0.153 0.000 2.853 103 T HA 0.726 5.075 4.350 -0.002 0.000 0.311 103 T C -0.955 173.754 174.700 0.015 0.000 1.307 103 T CA -0.844 61.281 62.100 0.040 0.000 1.019 103 T CB 2.317 71.212 68.868 0.046 0.000 1.264 103 T HN 0.107 nan 8.240 nan 0.000 0.497 104 I N 1.024 121.556 120.570 -0.063 0.000 2.656 104 I HA 0.697 4.867 4.170 -0.002 0.000 0.292 104 I C -1.429 174.666 176.117 -0.036 0.000 1.144 104 I CA -0.619 60.643 61.300 -0.063 0.000 1.038 104 I CB 2.399 40.289 38.000 -0.184 0.000 1.244 104 I HN 0.740 nan 8.210 nan 0.000 0.420 105 D N 4.166 124.558 120.400 -0.014 0.000 2.622 105 D HA 0.323 4.962 4.640 -0.002 0.000 0.255 105 D C -0.927 175.360 176.300 -0.022 0.000 1.246 105 D CA -0.328 53.662 54.000 -0.017 0.000 0.795 105 D CB 1.654 42.452 40.800 -0.004 0.000 1.369 105 D HN 0.386 nan 8.370 nan 0.000 0.425 106 K N -0.616 119.766 120.400 -0.029 0.000 3.035 106 K HA -0.136 4.183 4.320 -0.002 0.000 0.262 106 K C -0.320 176.236 176.600 -0.073 0.000 1.024 106 K CA 0.377 56.641 56.287 -0.038 0.000 0.748 106 K CB -2.266 30.221 32.500 -0.021 0.000 1.247 106 K HN 0.268 nan 8.250 nan 0.000 0.482 107 V N 0.182 120.029 119.914 -0.112 0.000 2.539 107 V HA 0.499 4.618 4.120 -0.002 0.000 0.292 107 V C -0.101 175.798 176.094 -0.325 0.000 1.045 107 V CA -0.340 61.822 62.300 -0.231 0.000 0.945 107 V CB 1.099 32.764 31.823 -0.263 0.000 0.993 107 V HN 0.346 nan 8.190 nan 0.000 0.464 108 K N 6.168 126.296 120.400 -0.454 0.000 2.535 108 K HA 0.487 4.806 4.320 -0.002 0.000 0.251 108 K C -1.783 174.534 176.600 -0.472 0.000 0.942 108 K CA -0.225 55.839 56.287 -0.371 0.000 0.798 108 K CB 2.193 34.607 32.500 -0.144 0.000 1.267 108 K HN 0.566 nan 8.250 nan 0.000 0.434 109 F N 2.396 122.384 119.950 0.063 0.000 2.404 109 F HA 0.419 4.945 4.527 -0.001 0.000 0.354 109 F C 1.392 177.232 175.800 0.068 0.000 1.122 109 F CA -0.591 57.455 58.000 0.076 0.000 1.080 109 F CB 1.380 40.433 39.000 0.089 0.000 1.131 109 F HN 0.388 nan 8.300 nan 0.000 0.471 110 R N 1.858 122.482 120.500 0.206 0.000 2.140 110 R HA 0.346 4.685 4.340 -0.002 0.000 0.200 110 R C -0.538 175.840 176.300 0.131 0.000 1.069 110 R CA 0.232 56.412 56.100 0.134 0.000 1.088 110 R CB 0.380 30.729 30.300 0.081 0.000 1.012 110 R HN 0.365 nan 8.270 nan 0.000 0.500 111 I N 2.942 123.597 120.570 0.141 0.000 2.436 111 I HA 0.257 4.427 4.170 -0.002 0.000 0.289 111 I C -2.352 173.852 176.117 0.144 0.000 1.010 111 I CA -2.904 58.466 61.300 0.118 0.000 1.098 111 I CB 1.752 39.804 38.000 0.086 0.000 1.266 111 I HN -0.071 nan 8.210 nan 0.000 0.434 112 P HA 0.081 nan 4.420 nan 0.000 0.265 112 P C -0.555 176.836 177.300 0.152 0.000 1.193 112 P CA -0.010 63.180 63.100 0.151 0.000 0.765 112 P CB 0.770 32.553 31.700 0.138 0.000 0.823 113 V N 4.005 124.036 119.914 0.196 0.000 2.509 113 V HA 0.462 4.581 4.120 -0.002 0.000 0.284 113 V C 0.997 177.223 176.094 0.220 0.000 1.047 113 V CA 0.112 62.523 62.300 0.186 0.000 0.952 113 V CB 1.222 33.174 31.823 0.215 0.000 0.988 113 V HN 0.873 nan 8.190 nan 0.000 0.469 114 T N 2.863 117.494 114.554 0.129 0.000 2.865 114 T HA 0.596 4.945 4.350 -0.002 0.000 0.294 114 T C -3.156 171.545 174.700 0.001 0.000 1.119 114 T CA -2.502 59.643 62.100 0.075 0.000 1.007 114 T CB 2.070 70.957 68.868 0.032 0.000 1.225 114 T HN 0.329 nan 8.240 nan 0.000 0.515 115 P HA 0.339 nan 4.420 nan 0.000 0.261 115 P C 1.031 178.314 177.300 -0.029 0.000 1.183 115 P CA 1.483 64.525 63.100 -0.095 0.000 0.761 115 P CB 0.208 31.810 31.700 -0.163 0.000 0.785 116 G N 1.912 110.712 108.800 0.001 0.000 2.211 116 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.201 116 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.201 116 G C -0.148 174.745 174.900 -0.010 0.000 0.997 116 G CA -0.452 44.647 45.100 -0.002 0.000 0.652 116 G HN 0.475 nan 8.290 nan 0.000 0.500 117 D N 0.093 120.482 120.400 -0.017 0.000 2.253 117 D HA 0.561 5.200 4.640 -0.002 0.000 0.249 117 D C 0.460 176.729 176.300 -0.051 0.000 1.049 117 D CA -0.307 53.673 54.000 -0.033 0.000 0.929 117 D CB 1.261 42.045 40.800 -0.028 0.000 1.176 117 D HN 0.338 nan 8.370 nan 0.000 0.437 118 R N 1.603 122.063 120.500 -0.066 0.000 2.229 118 R HA 0.367 4.706 4.340 -0.002 0.000 0.332 118 R C -1.135 175.101 176.300 -0.108 0.000 0.989 118 R CA -0.743 55.309 56.100 -0.079 0.000 0.842 118 R CB 0.395 30.601 30.300 -0.157 0.000 1.119 118 R HN 0.184 nan 8.270 nan 0.000 0.456 119 L N 4.184 125.320 121.223 -0.146 0.000 2.270 119 L HA 0.319 4.658 4.340 -0.002 0.000 0.286 119 L C -0.493 176.146 176.870 -0.386 0.000 1.059 119 L CA 0.089 54.776 54.840 -0.254 0.000 0.839 119 L CB 1.172 43.020 42.059 -0.351 0.000 1.221 119 L HN 0.643 nan 8.230 nan 0.000 0.431 120 E N 3.925 123.990 120.200 -0.225 0.000 2.200 120 E HA 0.196 4.545 4.350 -0.002 0.000 0.283 120 E C -1.399 175.131 176.600 -0.116 0.000 1.015 120 E CA -0.456 55.848 56.400 -0.159 0.000 0.819 120 E CB 0.593 30.301 29.700 0.013 0.000 1.081 120 E HN 0.547 nan 8.360 nan 0.000 0.397 121 Y N 3.313 123.637 120.300 0.040 0.000 2.341 121 Y HA 0.216 4.765 4.550 -0.001 0.000 0.340 121 Y C 0.116 175.972 175.900 -0.074 0.000 0.997 121 Y CA -0.793 57.328 58.100 0.035 0.000 1.149 121 Y CB 0.942 39.401 38.460 -0.001 0.000 1.171 121 Y HN 0.425 nan 8.280 nan 0.000 0.494 122 H N 5.745 124.927 119.070 0.187 0.000 2.718 122 H HA 0.400 4.955 4.556 -0.002 0.000 0.295 122 H C -1.118 174.270 175.328 0.100 0.000 1.051 122 H CA -0.511 55.605 56.048 0.115 0.000 1.260 122 H CB 1.226 31.035 29.762 0.079 0.000 1.403 122 H HN 0.561 nan 8.280 nan 0.000 0.488 123 L N 2.908 124.220 121.223 0.148 0.000 2.354 123 L HA 0.342 4.681 4.340 -0.002 0.000 0.264 123 L C -0.022 176.907 176.870 0.099 0.000 1.008 123 L CA -0.633 54.275 54.840 0.113 0.000 0.819 123 L CB 2.446 44.549 42.059 0.073 0.000 1.339 123 L HN 0.644 nan 8.230 nan 0.000 0.420 124 E N 0.753 121.011 120.200 0.098 0.000 2.367 124 E HA 0.614 4.963 4.350 -0.002 0.000 0.273 124 E C -1.582 175.083 176.600 0.108 0.000 0.903 124 E CA -0.982 55.476 56.400 0.097 0.000 0.764 124 E CB 2.161 31.913 29.700 0.087 0.000 1.252 124 E HN 0.176 nan 8.360 nan 0.000 0.446 125 V N 3.473 123.464 119.914 0.128 0.000 2.488 125 V HA 0.049 4.168 4.120 -0.002 0.000 0.277 125 V C 1.071 177.218 176.094 0.090 0.000 1.046 125 V CA -0.103 62.288 62.300 0.150 0.000 0.986 125 V CB 0.647 32.588 31.823 0.198 0.000 0.989 125 V HN 0.719 nan 8.190 nan 0.000 0.475 126 L N 2.691 123.960 121.223 0.077 0.000 2.408 126 L HA 0.338 4.677 4.340 -0.002 0.000 0.215 126 L C 0.645 177.523 176.870 0.013 0.000 1.081 126 L CA 0.401 55.267 54.840 0.042 0.000 0.840 126 L CB 0.090 42.175 42.059 0.044 0.000 1.002 126 L HN 0.634 nan 8.230 nan 0.000 0.468 127 K N -0.221 120.179 120.400 0.001 0.000 2.622 127 K HA 0.249 4.568 4.320 -0.002 0.000 0.263 127 K C -1.583 174.938 176.600 -0.131 0.000 0.947 127 K CA -0.418 55.833 56.287 -0.060 0.000 0.885 127 K CB 0.799 33.268 32.500 -0.052 0.000 1.362 127 K HN 0.077 nan 8.250 nan 0.000 0.413 128 H N 3.022 121.843 119.070 -0.415 0.000 2.529 128 H HA 0.578 5.133 4.556 -0.001 0.000 0.348 128 H C -1.264 173.723 175.328 -0.569 0.000 1.079 128 H CA -0.781 54.782 56.048 -0.808 0.000 1.198 128 H CB 1.533 30.544 29.762 -1.252 0.000 1.521 128 H HN 0.534 nan 8.280 nan 0.000 0.514 129 K N 4.670 124.902 120.400 -0.281 0.000 2.950 129 K HA 0.270 4.589 4.320 -0.002 0.000 0.199 129 K C 0.160 176.669 176.600 -0.151 0.000 1.144 129 K CA 0.381 56.499 56.287 -0.281 0.000 0.983 129 K CB 0.492 32.887 32.500 -0.175 0.000 1.187 129 K HN 1.071 nan 8.250 nan 0.000 0.595 130 G N 2.866 111.573 108.800 -0.155 0.000 2.652 130 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.278 130 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.278 130 G C 0.444 175.414 174.900 0.117 0.000 1.263 130 G CA 0.406 45.509 45.100 0.004 0.000 0.966 130 G HN 0.582 nan 8.290 nan 0.000 0.544 131 M N 0.014 119.664 119.600 0.082 0.000 2.576 131 M HA 0.673 5.152 4.480 -0.002 0.000 0.322 131 M C 0.023 176.439 176.300 0.194 0.000 1.184 131 M CA 0.192 55.582 55.300 0.149 0.000 0.967 131 M CB 0.295 32.934 32.600 0.065 0.000 1.372 131 M HN 0.242 nan 8.290 nan 0.000 0.509 132 I N 2.133 122.767 120.570 0.108 0.000 2.428 132 I HA 0.352 4.521 4.170 -0.002 0.000 0.279 132 I C -1.554 174.580 176.117 0.028 0.000 1.040 132 I CA -0.360 60.993 61.300 0.089 0.000 1.171 132 I CB 0.551 38.566 38.000 0.025 0.000 1.312 132 I HN 0.308 nan 8.210 nan 0.000 0.470 133 W N 5.012 126.275 121.300 -0.061 0.000 2.433 133 W HA 0.494 5.153 4.660 -0.001 0.000 0.315 133 W C -0.042 176.460 176.519 -0.028 0.000 1.087 133 W CA -0.396 56.908 57.345 -0.068 0.000 1.205 133 W CB 0.940 30.303 29.460 -0.161 0.000 1.288 133 W HN 0.320 nan 8.180 nan 0.000 0.504 134 Q N 2.342 122.243 119.800 0.168 0.000 2.322 134 Q HA 0.584 4.923 4.340 -0.002 0.000 0.265 134 Q C -0.315 175.770 176.000 0.142 0.000 0.985 134 Q CA -0.743 55.135 55.803 0.125 0.000 0.849 134 Q CB 2.062 30.838 28.738 0.064 0.000 1.274 134 Q HN 0.443 nan 8.270 nan 0.000 0.449 135 V N -1.075 118.917 119.914 0.130 0.000 3.155 135 V HA 1.064 5.183 4.120 -0.002 0.000 0.313 135 V C -0.214 175.935 176.094 0.092 0.000 1.162 135 V CA -0.789 61.580 62.300 0.116 0.000 1.048 135 V CB 1.970 33.854 31.823 0.102 0.000 1.092 135 V HN 0.758 nan 8.190 nan 0.000 0.447 136 G N -1.773 107.078 108.800 0.085 0.000 2.667 136 G HA2 0.862 4.821 3.960 -0.002 0.000 0.294 136 G HA3 0.862 4.821 3.960 -0.002 0.000 0.294 136 G C -0.525 174.424 174.900 0.081 0.000 1.467 136 G CA 0.278 45.422 45.100 0.073 0.000 0.852 136 G HN 1.858 nan 8.290 nan 0.000 0.521 137 G N -0.985 107.864 108.800 0.081 0.000 2.392 137 G HA2 0.856 4.815 3.960 -0.002 0.000 0.260 137 G HA3 0.856 4.815 3.960 -0.002 0.000 0.260 137 G C -0.258 174.702 174.900 0.100 0.000 1.226 137 G CA 1.229 46.392 45.100 0.104 0.000 0.913 137 G HN 1.884 nan 8.290 nan 0.000 0.483 138 T N -2.825 111.816 114.554 0.145 0.000 2.669 138 T HA 0.888 5.237 4.350 -0.002 0.000 0.283 138 T C -0.701 174.127 174.700 0.212 0.000 1.019 138 T CA 0.084 62.260 62.100 0.126 0.000 1.039 138 T CB 1.588 70.487 68.868 0.051 0.000 1.374 138 T HN 2.273 nan 8.240 nan 0.000 0.523 139 A N 0.647 123.573 122.820 0.178 0.000 2.375 139 A HA 0.717 5.036 4.320 -0.002 0.000 0.295 139 A C -0.868 176.790 177.584 0.124 0.000 1.066 139 A CA -0.736 51.425 52.037 0.206 0.000 0.722 139 A CB 1.279 20.427 19.000 0.247 0.000 1.206 139 A HN 0.739 nan 8.150 nan 0.000 0.435 140 Q N 0.521 120.386 119.800 0.108 0.000 2.387 140 Q HA 0.723 5.062 4.340 -0.002 0.000 0.273 140 Q C -1.276 174.733 176.000 0.015 0.000 1.089 140 Q CA -0.974 54.858 55.803 0.048 0.000 0.824 140 Q CB 3.107 31.854 28.738 0.014 0.000 1.367 140 Q HN 0.478 nan 8.270 nan 0.000 0.443 141 V N 1.924 121.840 119.914 0.003 0.000 2.447 141 V HA 0.125 4.244 4.120 -0.002 0.000 0.292 141 V C -0.588 175.494 176.094 -0.019 0.000 1.021 141 V CA -0.485 61.805 62.300 -0.016 0.000 0.850 141 V CB 1.461 33.282 31.823 -0.003 0.000 1.005 141 V HN 0.971 nan 8.190 nan 0.000 0.426 142 D N 4.271 124.649 120.400 -0.036 0.000 2.708 142 D HA -0.150 4.489 4.640 -0.002 0.000 0.236 142 D C 1.222 177.508 176.300 -0.025 0.000 1.146 142 D CA 2.313 56.292 54.000 -0.035 0.000 0.662 142 D CB -0.947 39.836 40.800 -0.029 0.000 1.059 142 D HN 1.414 nan 8.370 nan 0.000 0.428 143 G N -0.887 107.899 108.800 -0.024 0.000 2.399 143 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.216 143 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.216 143 G C 0.390 175.272 174.900 -0.029 0.000 1.096 143 G CA 0.233 45.317 45.100 -0.026 0.000 0.650 143 G HN 0.591 nan 8.290 nan 0.000 0.512 144 K N 0.766 121.156 120.400 -0.017 0.000 2.154 144 K HA 0.621 4.940 4.320 -0.002 0.000 0.264 144 K C 0.363 176.958 176.600 -0.009 0.000 1.008 144 K CA -0.548 55.733 56.287 -0.011 0.000 0.937 144 K CB 2.256 34.758 32.500 0.003 0.000 1.002 144 K HN 0.097 nan 8.250 nan 0.000 0.469 145 V N 2.113 122.022 119.914 -0.009 0.000 2.775 145 V HA 0.003 4.122 4.120 -0.002 0.000 0.299 145 V C 0.752 176.868 176.094 0.037 0.000 1.062 145 V CA 0.054 62.355 62.300 0.002 0.000 1.063 145 V CB 1.517 33.335 31.823 -0.007 0.000 0.994 145 V HN 0.671 nan 8.190 nan 0.000 0.483 146 V N 2.689 122.643 119.914 0.067 0.000 3.473 146 V HA 0.643 4.762 4.120 -0.002 0.000 0.253 146 V C 0.421 176.605 176.094 0.151 0.000 1.340 146 V CA 1.021 63.387 62.300 0.110 0.000 1.103 146 V CB 1.000 32.896 31.823 0.121 0.000 0.881 146 V HN 0.977 nan 8.190 nan 0.000 0.451 147 A N 0.445 123.337 122.820 0.121 0.000 2.612 147 A HA 0.806 5.125 4.320 -0.002 0.000 0.293 147 A C -1.425 176.171 177.584 0.021 0.000 1.075 147 A CA -0.464 51.615 52.037 0.070 0.000 0.680 147 A CB 1.501 20.615 19.000 0.190 0.000 1.279 147 A HN 0.332 nan 8.150 nan 0.000 0.411 148 E N 0.022 120.181 120.200 -0.068 0.000 2.366 148 E HA 0.811 5.160 4.350 -0.002 0.000 0.278 148 E C -0.633 175.920 176.600 -0.079 0.000 0.923 148 E CA -0.671 55.708 56.400 -0.035 0.000 0.761 148 E CB 2.138 31.820 29.700 -0.031 0.000 1.231 148 E HN 1.879 nan 8.360 nan 0.000 0.443 149 A N 1.790 124.598 122.820 -0.019 0.000 2.511 149 A HA 0.648 4.967 4.320 -0.002 0.000 0.293 149 A C -1.662 175.938 177.584 0.026 0.000 1.098 149 A CA -0.874 51.151 52.037 -0.019 0.000 0.643 149 A CB 1.727 20.719 19.000 -0.014 0.000 1.302 149 A HN 0.644 nan 8.150 nan 0.000 0.446 150 E N -0.742 119.479 120.200 0.035 0.000 2.343 150 E HA 0.591 4.940 4.350 -0.002 0.000 0.278 150 E C -1.694 174.958 176.600 0.086 0.000 0.910 150 E CA -0.623 55.812 56.400 0.059 0.000 0.757 150 E CB 2.551 32.275 29.700 0.041 0.000 1.218 150 E HN 0.934 nan 8.360 nan 0.000 0.435 151 L N -0.806 120.493 121.223 0.127 0.000 2.540 151 L HA 0.685 5.025 4.340 -0.002 0.000 0.256 151 L C -1.290 175.695 176.870 0.192 0.000 1.001 151 L CA -0.964 53.996 54.840 0.200 0.000 0.843 151 L CB 1.698 43.983 42.059 0.377 0.000 1.436 151 L HN 0.375 nan 8.230 nan 0.000 0.410 152 K N 1.091 121.626 120.400 0.225 0.000 2.316 152 K HA 0.973 5.292 4.320 -0.002 0.000 0.251 152 K C -1.419 175.303 176.600 0.202 0.000 0.934 152 K CA -0.202 56.191 56.287 0.177 0.000 0.802 152 K CB 2.158 34.735 32.500 0.129 0.000 1.171 152 K HN 1.141 nan 8.250 nan 0.000 0.426 153 A N 3.716 126.608 122.820 0.120 0.000 2.572 153 A HA 0.627 4.946 4.320 -0.002 0.000 0.295 153 A C -1.667 175.953 177.584 0.059 0.000 1.072 153 A CA -0.889 51.174 52.037 0.044 0.000 0.691 153 A CB 1.651 20.563 19.000 -0.147 0.000 1.291 153 A HN 0.796 nan 8.150 nan 0.000 0.404 154 M N 2.404 122.024 119.600 0.032 0.000 2.456 154 M HA 0.640 5.119 4.480 -0.002 0.000 0.324 154 M C -0.990 175.296 176.300 -0.023 0.000 1.124 154 M CA -0.857 54.465 55.300 0.036 0.000 0.959 154 M CB 1.311 33.940 32.600 0.048 0.000 1.692 154 M HN 0.705 nan 8.290 nan 0.000 0.444 155 I N 2.504 123.039 120.570 -0.058 0.000 2.448 155 I HA 0.594 4.763 4.170 -0.002 0.000 0.284 155 I C 0.026 176.130 176.117 -0.021 0.000 1.135 155 I CA -0.687 60.528 61.300 -0.142 0.000 1.207 155 I CB -0.101 37.639 38.000 -0.433 0.000 1.548 155 I HN 0.676 nan 8.210 nan 0.000 0.543 156 A N 4.062 126.892 122.820 0.017 0.000 2.292 156 A HA 0.316 4.635 4.320 -0.002 0.000 0.265 156 A C 0.359 177.976 177.584 0.056 0.000 1.133 156 A CA -0.298 51.765 52.037 0.043 0.000 0.807 156 A CB 0.340 19.360 19.000 0.034 0.000 1.102 156 A HN 0.743 nan 8.150 nan 0.000 0.502 157 E N -0.700 119.529 120.200 0.049 0.000 2.373 157 E HA 0.091 4.441 4.350 -0.002 0.000 0.267 157 E C 0.554 177.168 176.600 0.024 0.000 1.032 157 E CA -0.282 56.139 56.400 0.036 0.000 0.889 157 E CB 0.576 30.291 29.700 0.025 0.000 0.984 157 E HN 0.547 nan 8.360 nan 0.000 0.425 158 R N 2.580 123.089 120.500 0.015 0.000 2.343 158 R HA -0.077 4.262 4.340 -0.002 0.000 0.202 158 R C -0.174 176.125 176.300 -0.003 0.000 1.023 158 R CA 0.775 56.878 56.100 0.005 0.000 1.084 158 R CB -0.203 30.095 30.300 -0.004 0.000 0.956 158 R HN 0.649 nan 8.270 nan 0.000 0.478 159 E N 0.000 120.200 120.200 0.001 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 159 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 159 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440