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 3mk3_1_9 DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.058 123.758 118.700 -0.001 0.000 2.509 2 N HA 0.808 5.547 4.740 -0.000 0.000 0.287 2 N C -1.363 174.146 175.510 -0.001 0.000 1.121 2 N CA -0.710 52.339 53.050 -0.001 0.000 0.977 2 N CB 1.644 40.130 38.487 -0.001 0.000 1.167 2 N HN 0.633 nan 8.380 nan 0.000 0.476 3 I N 1.146 121.716 120.570 -0.001 0.000 2.730 3 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 3 I C -0.692 175.425 176.117 -0.000 0.000 1.089 3 I CA -1.006 60.293 61.300 -0.001 0.000 1.041 3 I CB 2.151 40.151 38.000 -0.000 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.539 126.108 120.570 -0.000 0.000 2.382 4 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 4 I C -0.584 175.533 176.117 0.000 0.000 1.007 4 I CA -0.677 60.623 61.300 -0.000 0.000 1.142 4 I CB 1.052 39.052 38.000 -0.000 0.000 1.289 4 I HN 0.366 nan 8.210 nan 0.000 0.453 5 K N 5.708 126.108 120.400 0.000 0.000 2.307 5 K HA 0.753 5.072 4.320 -0.000 0.000 0.263 5 K C -0.498 176.102 176.600 0.001 0.000 0.973 5 K CA -0.517 55.770 56.287 0.001 0.000 0.846 5 K CB 2.779 35.279 32.500 0.001 0.000 1.100 5 K HN 0.634 nan 8.250 nan 0.000 0.438 6 A N 2.877 125.698 122.820 0.001 0.000 2.256 6 A HA 0.354 4.673 4.320 -0.000 0.000 0.318 6 A C -0.346 177.239 177.584 0.002 0.000 1.103 6 A CA -0.689 51.349 52.037 0.002 0.000 0.860 6 A CB 0.668 19.669 19.000 0.002 0.000 1.182 6 A HN 0.868 nan 8.150 nan 0.000 0.501 7 N N -0.663 118.038 118.700 0.002 0.000 2.404 7 N HA 0.367 5.107 4.740 -0.000 0.000 0.297 7 N C 0.679 176.190 175.510 0.002 0.000 1.163 7 N CA -0.071 52.980 53.050 0.002 0.000 0.864 7 N CB 1.948 40.436 38.487 0.001 0.000 1.247 7 N HN 0.468 nan 8.380 nan 0.000 0.510 8 V N -0.646 119.268 119.914 0.001 0.000 3.235 8 V HA 0.349 4.469 4.120 -0.000 0.000 0.259 8 V C 0.938 177.032 176.094 0.001 0.000 1.133 8 V CA 0.225 62.526 62.300 0.001 0.000 1.128 8 V CB -0.780 31.043 31.823 -0.000 0.000 0.757 8 V HN 0.592 nan 8.190 nan 0.000 0.469 9 A N 0.714 123.535 122.820 0.001 0.000 2.450 9 A HA 0.765 5.085 4.320 -0.000 0.000 0.255 9 A C 0.414 178.000 177.584 0.003 0.000 1.096 9 A CA 0.501 52.539 52.037 0.002 0.000 0.778 9 A CB -0.021 18.980 19.000 0.002 0.000 1.031 9 A HN 1.737 nan 8.150 nan 0.000 0.494 10 A N 4.652 127.474 122.820 0.004 0.000 2.913 10 A HA 0.576 4.896 4.320 -0.000 0.000 0.284 10 A C -2.110 175.478 177.584 0.007 0.000 1.273 10 A CA -0.488 51.552 52.037 0.005 0.000 0.899 10 A CB 0.579 19.583 19.000 0.006 0.000 1.444 10 A HN 0.510 nan 8.150 nan 0.000 0.586 11 P HA -0.043 nan 4.420 nan 0.000 0.218 11 P C 0.292 177.597 177.300 0.008 0.000 1.152 11 P CA 1.117 64.221 63.100 0.006 0.000 0.826 11 P CB 0.246 31.949 31.700 0.005 0.000 0.790 12 D N 0.023 120.427 120.400 0.006 0.000 2.338 12 D HA 0.170 4.810 4.640 -0.000 0.000 0.239 12 D C 0.811 177.116 176.300 0.009 0.000 1.095 12 D CA 0.255 54.259 54.000 0.006 0.000 0.888 12 D CB -0.173 40.628 40.800 0.002 0.000 0.899 12 D HN 0.169 nan 8.370 nan 0.000 0.525 13 A N 0.264 123.092 122.820 0.014 0.000 2.293 13 A HA 0.735 5.055 4.320 -0.000 0.000 0.302 13 A C 0.573 178.179 177.584 0.036 0.000 1.119 13 A CA -0.515 51.536 52.037 0.023 0.000 0.823 13 A CB 0.644 19.658 19.000 0.024 0.000 1.097 13 A HN 0.196 nan 8.150 nan 0.000 0.491 14 R N 0.896 121.430 120.500 0.057 0.000 2.409 14 R HA 0.634 4.974 4.340 -0.000 0.000 0.313 14 R C -1.265 175.155 176.300 0.201 0.000 0.953 14 R CA -0.422 55.743 56.100 0.108 0.000 0.849 14 R CB 0.748 31.085 30.300 0.063 0.000 1.171 14 R HN 0.938 nan 8.270 nan 0.000 0.458 15 V N 1.190 121.201 119.914 0.162 0.000 2.628 15 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 15 V C 0.163 176.227 176.094 -0.050 0.000 1.045 15 V CA -0.950 61.397 62.300 0.078 0.000 0.905 15 V CB 1.955 33.785 31.823 0.011 0.000 0.997 15 V HN 1.109 nan 8.190 nan 0.000 0.436 16 A N 5.353 128.014 122.820 -0.265 0.000 2.318 16 A HA 0.875 5.195 4.320 -0.000 0.000 0.324 16 A C -0.774 176.629 177.584 -0.303 0.000 1.170 16 A CA -0.494 51.242 52.037 -0.501 0.000 0.810 16 A CB 0.606 18.969 19.000 -1.062 0.000 1.198 16 A HN 0.756 nan 8.150 nan 0.000 0.484 17 I N 2.435 122.845 120.570 -0.267 0.000 2.378 17 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 17 I C 0.202 176.152 176.117 -0.277 0.000 0.992 17 I CA -0.332 60.822 61.300 -0.242 0.000 1.154 17 I CB 2.226 40.088 38.000 -0.230 0.000 1.315 17 I HN 0.715 nan 8.210 nan 0.000 0.448 18 T N 5.008 119.412 114.554 -0.249 0.000 2.758 18 T HA 0.665 5.015 4.350 -0.000 0.000 0.285 18 T C -0.377 174.158 174.700 -0.275 0.000 0.981 18 T CA -0.585 61.370 62.100 -0.242 0.000 0.965 18 T CB 1.308 70.076 68.868 -0.165 0.000 0.927 18 T HN 0.297 nan 8.240 nan 0.000 0.448 19 I N 2.272 122.617 120.570 -0.375 0.000 2.569 19 I HA 0.572 4.742 4.170 -0.000 0.000 0.296 19 I C 0.282 176.310 176.117 -0.148 0.000 1.028 19 I CA -1.391 59.676 61.300 -0.388 0.000 1.082 19 I CB 2.009 39.504 38.000 -0.841 0.000 1.264 19 I HN 0.878 nan 8.210 nan 0.000 0.429 20 A N 6.073 128.882 122.820 -0.017 0.000 2.320 20 A HA 0.328 4.648 4.320 -0.000 0.000 0.287 20 A C 1.198 178.969 177.584 0.312 0.000 1.181 20 A CA -0.551 51.575 52.037 0.149 0.000 0.831 20 A CB 0.344 19.417 19.000 0.121 0.000 1.102 20 A HN 0.924 nan 8.150 nan 0.000 0.513 21 R N 2.576 123.337 120.500 0.434 0.000 2.153 21 R HA -0.007 4.332 4.340 -0.000 0.000 0.218 21 R C 0.152 176.676 176.300 0.373 0.000 1.072 21 R CA 0.286 56.659 56.100 0.455 0.000 0.990 21 R CB -0.209 30.258 30.300 0.278 0.000 0.889 21 R HN 0.465 nan 8.270 nan 0.000 0.452 22 F N 3.805 123.847 119.950 0.154 0.000 2.602 22 F HA 0.026 4.553 4.527 -0.000 0.000 0.385 22 F C 0.133 176.012 175.800 0.131 0.000 1.063 22 F CA 0.120 58.193 58.000 0.122 0.000 1.233 22 F CB -0.131 38.936 39.000 0.111 0.000 1.067 22 F HN 0.305 nan 8.300 nan 0.000 0.564 23 N N 2.533 121.574 118.700 0.570 0.000 2.882 23 N HA -0.275 4.464 4.740 -0.000 0.000 0.249 23 N C 1.405 177.072 175.510 0.261 0.000 1.079 23 N CA 1.199 54.400 53.050 0.252 0.000 0.800 23 N CB -1.326 37.163 38.487 0.005 0.000 1.124 23 N HN 0.852 nan 8.380 nan 0.000 0.557 24 Q N -0.759 119.220 119.800 0.298 0.000 2.234 24 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 24 Q C 1.793 177.929 176.000 0.226 0.000 0.980 24 Q CA 1.505 57.473 55.803 0.274 0.000 0.869 24 Q CB -0.519 28.369 28.738 0.251 0.000 0.912 24 Q HN 0.470 nan 8.270 nan 0.000 0.436 25 F N 0.937 120.953 119.950 0.109 0.000 2.147 25 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 25 F C 1.604 177.443 175.800 0.065 0.000 1.084 25 F CA 1.703 59.749 58.000 0.076 0.000 1.268 25 F CB 0.028 39.067 39.000 0.065 0.000 1.009 25 F HN 0.115 nan 8.300 nan 0.000 0.486 26 I N -0.590 120.144 120.570 0.273 0.000 2.556 26 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 26 I C 1.851 178.008 176.117 0.066 0.000 1.105 26 I CA 0.418 61.813 61.300 0.158 0.000 1.436 26 I CB -0.446 37.659 38.000 0.175 0.000 1.139 26 I HN -0.013 nan 8.210 nan 0.000 0.438 27 N N 1.109 119.866 118.700 0.095 0.000 2.272 27 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 27 N C 1.252 176.799 175.510 0.061 0.000 1.014 27 N CA 1.257 54.346 53.050 0.064 0.000 0.870 27 N CB -0.425 38.125 38.487 0.105 0.000 0.975 27 N HN 0.337 nan 8.380 nan 0.000 0.433 28 D N 0.055 120.509 120.400 0.090 0.000 2.097 28 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 28 D C 1.882 178.185 176.300 0.006 0.000 0.989 28 D CA 0.868 54.917 54.000 0.081 0.000 0.827 28 D CB -0.340 40.478 40.800 0.031 0.000 0.966 28 D HN 0.108 nan 8.370 nan 0.000 0.456 29 S N -0.287 115.391 115.700 -0.038 0.000 2.383 29 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 29 S C 1.920 176.501 174.600 -0.032 0.000 1.026 29 S CA 0.273 58.447 58.200 -0.043 0.000 0.981 29 S CB -0.225 62.941 63.200 -0.056 0.000 0.818 29 S HN 0.029 nan 8.310 nan 0.000 0.472 30 L N 1.410 122.615 121.223 -0.030 0.000 2.013 30 L HA -0.073 4.266 4.340 -0.000 0.000 0.212 30 L C 2.235 179.068 176.870 -0.063 0.000 1.073 30 L CA 1.532 56.344 54.840 -0.046 0.000 0.753 30 L CB -1.110 40.916 42.059 -0.055 0.000 0.890 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 L N -0.402 120.780 121.223 -0.067 0.000 1.948 31 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 31 L C 2.205 179.045 176.870 -0.050 0.000 1.074 31 L CA 1.941 56.731 54.840 -0.083 0.000 0.753 31 L CB -1.286 40.725 42.059 -0.080 0.000 0.888 31 L HN 0.311 nan 8.230 nan 0.000 0.432 32 D N -0.192 120.194 120.400 -0.024 0.000 2.242 32 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 32 D C 2.037 178.323 176.300 -0.024 0.000 1.012 32 D CA 1.670 55.659 54.000 -0.017 0.000 0.875 32 D CB -0.827 39.964 40.800 -0.015 0.000 0.922 32 D HN 0.576 nan 8.370 nan 0.000 0.448 33 G N 0.606 109.389 108.800 -0.029 0.000 2.433 33 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 33 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 33 G C 1.751 176.632 174.900 -0.032 0.000 1.186 33 G CA 1.865 46.948 45.100 -0.027 0.000 0.779 33 G HN 0.464 nan 8.290 nan 0.000 0.543 34 A N 0.217 123.011 122.820 -0.044 0.000 1.851 34 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 34 A C 2.658 180.216 177.584 -0.043 0.000 1.195 34 A CA 2.547 54.554 52.037 -0.051 0.000 0.622 34 A CB -0.966 17.988 19.000 -0.076 0.000 0.831 34 A HN 0.405 nan 8.150 nan 0.000 0.444 35 V N 0.744 120.632 119.914 -0.044 0.000 2.231 35 V HA -0.356 3.763 4.120 -0.000 0.000 0.248 35 V C 2.341 178.423 176.094 -0.020 0.000 1.054 35 V CA 2.756 65.037 62.300 -0.032 0.000 1.015 35 V CB -1.264 30.544 31.823 -0.024 0.000 0.638 35 V HN 0.785 nan 8.190 nan 0.000 0.444 36 D N 0.375 120.765 120.400 -0.017 0.000 2.126 36 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 36 D C 2.074 178.367 176.300 -0.012 0.000 1.001 36 D CA 1.949 55.943 54.000 -0.012 0.000 0.841 36 D CB -0.289 40.504 40.800 -0.011 0.000 0.949 36 D HN 0.406 nan 8.370 nan 0.000 0.446 37 A N 0.375 123.185 122.820 -0.015 0.000 1.859 37 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 37 A C 2.472 180.049 177.584 -0.012 0.000 1.209 37 A CA 2.008 54.037 52.037 -0.014 0.000 0.639 37 A CB -1.323 17.666 19.000 -0.018 0.000 0.835 37 A HN 0.428 nan 8.150 nan 0.000 0.450 38 L N -0.663 120.551 121.223 -0.015 0.000 1.976 38 L HA -0.299 4.041 4.340 -0.000 0.000 0.223 38 L C 3.140 180.007 176.870 -0.006 0.000 1.081 38 L CA 2.586 57.419 54.840 -0.012 0.000 0.784 38 L CB -1.209 40.840 42.059 -0.017 0.000 0.896 38 L HN 0.778 nan 8.230 nan 0.000 0.438 39 T N -1.984 112.567 114.554 -0.005 0.000 2.612 39 T HA -0.281 4.069 4.350 -0.000 0.000 0.259 39 T C 1.944 176.643 174.700 -0.001 0.000 1.065 39 T CA 1.282 63.381 62.100 -0.001 0.000 1.167 39 T CB -0.528 68.340 68.868 -0.000 0.000 0.863 39 T HN 0.269 nan 8.240 nan 0.000 0.407 40 R N 0.396 120.895 120.500 -0.002 0.000 2.105 40 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 40 R C 2.267 178.566 176.300 -0.002 0.000 1.135 40 R CA 1.696 57.795 56.100 -0.002 0.000 0.967 40 R CB -0.273 30.026 30.300 -0.002 0.000 0.861 40 R HN 0.465 nan 8.270 nan 0.000 0.442 41 I N -0.643 119.925 120.570 -0.003 0.000 2.685 41 I HA 0.063 4.233 4.170 -0.000 0.000 0.251 41 I C 2.257 178.373 176.117 -0.001 0.000 1.102 41 I CA 1.283 62.582 61.300 -0.002 0.000 1.442 41 I CB -1.192 36.806 38.000 -0.003 0.000 1.194 41 I HN 0.355 nan 8.210 nan 0.000 0.448 42 G N -0.413 108.386 108.800 -0.002 0.000 2.920 42 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 42 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 42 G C 0.855 175.756 174.900 0.002 0.000 1.159 42 G CA 0.165 45.265 45.100 -0.000 0.000 0.784 42 G HN 0.365 nan 8.290 nan 0.000 0.535 43 Q N -1.623 118.178 119.800 0.001 0.000 2.460 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.461 176.463 176.000 0.005 0.000 0.847 43 Q CA 0.441 56.245 55.803 0.003 0.000 1.214 43 Q CB -2.184 26.556 28.738 0.003 0.000 1.523 43 Q HN 0.276 nan 8.270 nan 0.000 0.602 44 V N 1.386 121.303 119.914 0.005 0.000 2.585 44 V HA 0.060 4.179 4.120 -0.000 0.000 0.296 44 V C 0.908 177.008 176.094 0.009 0.000 1.035 44 V CA 0.015 62.320 62.300 0.008 0.000 1.084 44 V CB 1.081 32.909 31.823 0.009 0.000 0.953 44 V HN 0.034 nan 8.190 nan 0.000 0.483 45 K N 4.633 125.040 120.400 0.012 0.000 2.339 45 K HA 0.072 4.392 4.320 -0.000 0.000 0.286 45 K C 1.000 177.609 176.600 0.016 0.000 1.050 45 K CA -0.155 56.139 56.287 0.012 0.000 0.956 45 K CB 0.743 33.250 32.500 0.011 0.000 0.990 45 K HN 0.849 nan 8.250 nan 0.000 0.475 46 D N 1.843 122.252 120.400 0.015 0.000 2.338 46 D HA -0.117 4.523 4.640 -0.000 0.000 0.239 46 D C 0.015 176.329 176.300 0.023 0.000 1.095 46 D CA 0.244 54.254 54.000 0.017 0.000 0.888 46 D CB 0.010 40.817 40.800 0.013 0.000 0.899 46 D HN 0.570 nan 8.370 nan 0.000 0.525 47 D N -1.167 119.248 120.400 0.025 0.000 2.398 47 D HA 0.003 4.643 4.640 -0.000 0.000 0.210 47 D C 0.996 177.321 176.300 0.042 0.000 1.094 47 D CA -0.353 53.666 54.000 0.031 0.000 0.839 47 D CB -0.032 40.782 40.800 0.024 0.000 0.963 47 D HN -0.122 nan 8.370 nan 0.000 0.506 48 N N 0.330 119.056 118.700 0.044 0.000 2.299 48 N HA 0.166 4.905 4.740 -0.000 0.000 0.187 48 N C -0.094 175.471 175.510 0.093 0.000 1.099 48 N CA 0.056 53.145 53.050 0.064 0.000 0.867 48 N CB 1.144 39.659 38.487 0.047 0.000 0.974 48 N HN 0.334 nan 8.380 nan 0.000 0.477 49 I N 1.463 122.068 120.570 0.060 0.000 2.325 49 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 49 I C 0.387 176.528 176.117 0.039 0.000 1.019 49 I CA -0.238 61.084 61.300 0.037 0.000 1.302 49 I CB 1.246 39.251 38.000 0.007 0.000 1.401 49 I HN -0.114 nan 8.210 nan 0.000 0.485 50 T N 4.490 119.053 114.554 0.015 0.000 2.841 50 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 50 T C -0.794 173.842 174.700 -0.106 0.000 1.000 50 T CA -0.625 61.473 62.100 -0.003 0.000 0.977 50 T CB 1.741 70.664 68.868 0.091 0.000 0.979 50 T HN 0.188 nan 8.240 nan 0.000 0.446 51 V N 4.350 124.217 119.914 -0.078 0.000 2.409 51 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 51 V C -0.470 175.539 176.094 -0.142 0.000 1.020 51 V CA -0.704 61.501 62.300 -0.157 0.000 0.848 51 V CB 1.728 33.465 31.823 -0.144 0.000 0.990 51 V HN 0.899 nan 8.190 nan 0.000 0.430 52 V N 4.390 124.171 119.914 -0.223 0.000 2.326 52 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 52 V C -0.831 175.174 176.094 -0.148 0.000 1.015 52 V CA -0.795 61.439 62.300 -0.110 0.000 0.823 52 V CB 1.263 33.035 31.823 -0.085 0.000 1.009 52 V HN 0.898 nan 8.190 nan 0.000 0.436 53 W N 5.182 126.475 121.300 -0.011 0.000 2.485 53 W HA 0.515 5.175 4.660 -0.000 0.000 0.315 53 W C 0.340 176.865 176.519 0.009 0.000 1.304 53 W CA -0.436 56.910 57.345 0.001 0.000 1.345 53 W CB 0.952 30.417 29.460 0.009 0.000 1.368 53 W HN 0.527 nan 8.180 nan 0.000 0.497 54 V N 3.255 123.281 119.914 0.186 0.000 2.834 54 V HA 0.510 4.629 4.120 -0.000 0.000 0.313 54 V C -1.474 174.738 176.094 0.196 0.000 1.060 54 V CA -2.270 60.121 62.300 0.152 0.000 0.989 54 V CB 1.550 33.423 31.823 0.083 0.000 1.041 54 V HN 0.292 nan 8.190 nan 0.000 0.459 55 P HA 0.071 nan 4.420 nan 0.000 0.210 55 P C 0.756 178.193 177.300 0.228 0.000 1.191 55 P CA 1.541 64.743 63.100 0.170 0.000 0.917 55 P CB -0.048 31.725 31.700 0.121 0.000 0.778 56 G N -1.744 107.195 108.800 0.230 0.000 2.488 56 G HA2 0.430 4.390 3.960 -0.000 0.000 0.318 56 G HA3 0.430 4.390 3.960 -0.000 0.000 0.318 56 G C 0.990 176.019 174.900 0.217 0.000 1.188 56 G CA 0.143 45.420 45.100 0.296 0.000 0.944 56 G HN 0.215 nan 8.290 nan 0.000 0.495 57 A N -0.409 122.524 122.820 0.188 0.000 2.066 57 A HA -0.010 4.309 4.320 -0.000 0.000 0.218 57 A C 1.871 179.529 177.584 0.123 0.000 1.157 57 A CA 1.258 53.354 52.037 0.098 0.000 0.670 57 A CB -0.580 18.442 19.000 0.035 0.000 0.804 57 A HN 0.751 nan 8.150 nan 0.000 0.453 58 Y N 1.466 121.794 120.300 0.047 0.000 2.403 58 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 58 Y C 1.903 177.824 175.900 0.036 0.000 1.143 58 Y CA 1.800 59.920 58.100 0.034 0.000 1.257 58 Y CB 0.147 38.639 38.460 0.052 0.000 0.984 58 Y HN 0.434 nan 8.280 nan 0.000 0.550 59 E N -0.158 120.074 120.200 0.053 0.000 2.318 59 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 59 E C 2.337 178.902 176.600 -0.058 0.000 0.998 59 E CA 0.450 56.837 56.400 -0.023 0.000 0.859 59 E CB -0.566 29.173 29.700 0.065 0.000 0.812 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.107 122.305 121.223 -0.041 0.000 2.054 60 L HA -0.231 4.109 4.340 -0.000 0.000 0.220 60 L C -0.442 176.387 176.870 -0.068 0.000 1.081 60 L CA 2.040 56.847 54.840 -0.055 0.000 0.780 60 L CB -2.000 40.024 42.059 -0.059 0.000 0.893 60 L HN 0.143 nan 8.230 nan 0.000 0.438 61 P HA -0.228 nan 4.420 nan 0.000 0.208 61 P C 2.004 179.261 177.300 -0.071 0.000 1.189 61 P CA 1.312 64.364 63.100 -0.080 0.000 0.931 61 P CB -0.041 31.587 31.700 -0.119 0.000 0.783 62 L N -1.038 120.133 121.223 -0.087 0.000 2.030 62 L HA -0.339 4.000 4.340 -0.000 0.000 0.222 62 L C 2.253 179.103 176.870 -0.034 0.000 1.082 62 L CA 2.468 57.275 54.840 -0.056 0.000 0.785 62 L CB -1.167 40.861 42.059 -0.053 0.000 0.895 62 L HN -0.017 nan 8.230 nan 0.000 0.439 63 A N -0.564 122.236 122.820 -0.035 0.000 1.865 63 A HA -0.299 4.020 4.320 -0.000 0.000 0.217 63 A C 2.316 179.876 177.584 -0.040 0.000 1.191 63 A CA 2.877 54.897 52.037 -0.029 0.000 0.623 63 A CB -1.176 17.805 19.000 -0.032 0.000 0.826 63 A HN 0.632 nan 8.150 nan 0.000 0.444 64 T N -1.960 112.562 114.554 -0.053 0.000 2.867 64 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 64 T C 1.724 176.409 174.700 -0.026 0.000 1.057 64 T CA 1.646 63.713 62.100 -0.055 0.000 1.136 64 T CB -0.335 68.497 68.868 -0.060 0.000 0.874 64 T HN 0.637 nan 8.240 nan 0.000 0.466 65 E N 1.342 121.530 120.200 -0.021 0.000 2.023 65 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 65 E C 2.536 179.142 176.600 0.009 0.000 1.003 65 E CA 1.285 57.680 56.400 -0.007 0.000 0.809 65 E CB -0.669 29.022 29.700 -0.015 0.000 0.755 65 E HN 0.628 nan 8.360 nan 0.000 0.449 66 A N 1.415 124.241 122.820 0.010 0.000 1.896 66 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 66 A C 2.308 179.928 177.584 0.059 0.000 1.206 66 A CA 2.026 54.080 52.037 0.028 0.000 0.647 66 A CB -1.066 17.949 19.000 0.026 0.000 0.828 66 A HN 0.395 nan 8.150 nan 0.000 0.455 67 L N -1.297 119.962 121.223 0.060 0.000 2.083 67 L HA -0.217 4.122 4.340 -0.000 0.000 0.209 67 L C 3.086 180.072 176.870 0.193 0.000 1.083 67 L CA 1.216 56.138 54.840 0.137 0.000 0.752 67 L CB -0.708 41.327 42.059 -0.041 0.000 0.899 67 L HN 0.501 nan 8.230 nan 0.000 0.433 68 A N -0.205 122.672 122.820 0.095 0.000 1.897 68 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 68 A C 2.310 179.933 177.584 0.066 0.000 1.181 68 A CA 1.027 53.115 52.037 0.085 0.000 0.620 68 A CB -0.218 18.807 19.000 0.042 0.000 0.821 68 A HN 0.185 nan 8.150 nan 0.000 0.443 69 K N 0.406 120.835 120.400 0.047 0.000 2.152 69 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 69 K C 2.277 178.896 176.600 0.031 0.000 1.048 69 K CA 1.382 57.688 56.287 0.031 0.000 0.933 69 K CB -0.684 31.830 32.500 0.023 0.000 0.721 69 K HN 0.528 nan 8.250 nan 0.000 0.447 70 S N 0.043 115.774 115.700 0.051 0.000 2.402 70 S HA -0.167 4.302 4.470 -0.000 0.000 0.233 70 S C 1.663 176.259 174.600 -0.007 0.000 1.030 70 S CA 2.146 60.366 58.200 0.033 0.000 1.003 70 S CB -0.404 62.843 63.200 0.077 0.000 0.813 70 S HN 0.554 nan 8.310 nan 0.000 0.477 71 G N 0.995 109.801 108.800 0.010 0.000 2.220 71 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.269 71 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.269 71 G C 0.860 175.706 174.900 -0.090 0.000 0.977 71 G CA 0.986 46.074 45.100 -0.019 0.000 0.634 71 G HN 0.676 nan 8.290 nan 0.000 0.539 72 K N -0.537 119.740 120.400 -0.204 0.000 2.283 72 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 72 K C 0.191 176.440 176.600 -0.585 0.000 1.048 72 K CA 0.776 56.780 56.287 -0.472 0.000 0.948 72 K CB -0.093 31.969 32.500 -0.732 0.000 0.742 72 K HN 0.496 nan 8.250 nan 0.000 0.458 73 Y N -0.120 120.175 120.300 -0.008 0.000 2.468 73 Y HA 0.197 4.747 4.550 -0.000 0.000 0.342 73 Y C 0.516 176.411 175.900 -0.009 0.000 1.021 73 Y CA -1.173 56.921 58.100 -0.010 0.000 1.079 73 Y CB 1.672 40.124 38.460 -0.013 0.000 1.226 73 Y HN -0.102 nan 8.280 nan 0.000 0.460 74 D N 1.191 121.678 120.400 0.145 0.000 2.333 74 D HA 0.295 4.935 4.640 -0.000 0.000 0.208 74 D C 0.060 176.400 176.300 0.066 0.000 0.984 74 D CA 0.780 54.826 54.000 0.076 0.000 0.873 74 D CB 0.546 41.376 40.800 0.050 0.000 0.935 74 D HN 0.538 nan 8.370 nan 0.000 0.521 75 A N -0.104 122.764 122.820 0.080 0.000 2.590 75 A HA 0.453 4.773 4.320 -0.000 0.000 0.294 75 A C -1.544 176.039 177.584 -0.002 0.000 1.046 75 A CA -0.624 51.434 52.037 0.035 0.000 0.684 75 A CB 1.180 20.191 19.000 0.017 0.000 1.279 75 A HN -0.113 nan 8.150 nan 0.000 0.415 76 V N 1.261 121.156 119.914 -0.032 0.000 2.448 76 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 76 V C -0.273 175.775 176.094 -0.077 0.000 1.025 76 V CA -0.665 61.582 62.300 -0.090 0.000 0.859 76 V CB 1.614 33.379 31.823 -0.098 0.000 0.988 76 V HN 0.769 nan 8.190 nan 0.000 0.431 77 V N 4.046 123.897 119.914 -0.104 0.000 2.383 77 V HA 0.671 4.791 4.120 -0.000 0.000 0.275 77 V C 0.551 176.566 176.094 -0.133 0.000 1.036 77 V CA -0.371 61.869 62.300 -0.100 0.000 0.889 77 V CB 1.453 33.215 31.823 -0.101 0.000 0.985 77 V HN 0.984 nan 8.190 nan 0.000 0.459 78 A N 6.598 129.343 122.820 -0.126 0.000 2.253 78 A HA 0.784 5.103 4.320 -0.000 0.000 0.316 78 A C -0.934 176.524 177.584 -0.210 0.000 1.327 78 A CA -0.376 51.566 52.037 -0.158 0.000 0.917 78 A CB 0.256 19.181 19.000 -0.125 0.000 1.162 78 A HN 0.607 nan 8.150 nan 0.000 0.535 79 L N 2.256 123.353 121.223 -0.210 0.000 2.322 79 L HA 0.882 5.222 4.340 -0.000 0.000 0.281 79 L C 0.584 177.344 176.870 -0.183 0.000 1.014 79 L CA 0.155 54.870 54.840 -0.208 0.000 0.815 79 L CB 1.552 43.489 42.059 -0.203 0.000 1.247 79 L HN 0.950 nan 8.230 nan 0.000 0.421 80 G N 0.949 109.646 108.800 -0.172 0.000 2.489 80 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 80 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 80 G C -1.595 173.240 174.900 -0.107 0.000 1.487 80 G CA -0.457 44.575 45.100 -0.113 0.000 0.795 80 G HN 0.372 nan 8.290 nan 0.000 0.513 81 T N -0.081 114.434 114.554 -0.065 0.000 2.861 81 T HA 0.609 4.958 4.350 -0.000 0.000 0.287 81 T C -0.812 173.846 174.700 -0.070 0.000 1.003 81 T CA -0.343 61.724 62.100 -0.054 0.000 0.977 81 T CB 1.771 70.626 68.868 -0.022 0.000 0.996 81 T HN 0.669 nan 8.240 nan 0.000 0.448 82 V N 5.186 125.089 119.914 -0.019 0.000 2.398 82 V HA 0.456 4.576 4.120 -0.000 0.000 0.282 82 V C -0.307 175.901 176.094 0.190 0.000 1.014 82 V CA -0.726 61.587 62.300 0.022 0.000 0.838 82 V CB 0.945 32.753 31.823 -0.026 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.835 124.469 120.570 0.108 0.000 2.385 83 I HA 0.473 4.643 4.170 -0.000 0.000 0.294 83 I C 0.727 176.904 176.117 0.100 0.000 0.988 83 I CA -0.577 60.776 61.300 0.088 0.000 1.265 83 I CB 1.300 39.298 38.000 -0.004 0.000 1.388 83 I HN 0.554 nan 8.210 nan 0.000 0.480 84 R N 3.963 124.357 120.500 -0.177 0.000 2.489 84 R HA 0.333 4.672 4.340 -0.000 0.000 0.287 84 R C 0.177 176.393 176.300 -0.139 0.000 1.053 84 R CA 0.149 55.998 56.100 -0.418 0.000 1.036 84 R CB 0.645 30.407 30.300 -0.897 0.000 0.966 84 R HN 0.881 nan 8.270 nan 0.000 0.432 85 G N 1.376 110.162 108.800 -0.023 0.000 2.990 85 G HA2 0.317 4.277 3.960 -0.000 0.000 0.208 85 G HA3 0.317 4.277 3.960 -0.000 0.000 0.208 85 G C 0.553 175.451 174.900 -0.003 0.000 1.334 85 G CA -0.285 44.821 45.100 0.010 0.000 1.024 85 G HN 0.677 nan 8.290 nan 0.000 0.574 86 G N -1.159 107.651 108.800 0.017 0.000 2.511 86 G HA2 0.270 4.230 3.960 -0.000 0.000 0.217 86 G HA3 0.270 4.230 3.960 -0.000 0.000 0.217 86 G C 0.968 175.887 174.900 0.032 0.000 1.133 86 G CA 1.688 46.796 45.100 0.012 0.000 0.792 86 G HN 0.954 nan 8.290 nan 0.000 0.539 87 T N -3.737 110.856 114.554 0.066 0.000 2.938 87 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 87 T C 1.079 175.858 174.700 0.132 0.000 1.028 87 T CA 0.091 62.249 62.100 0.097 0.000 1.005 87 T CB 1.922 70.859 68.868 0.116 0.000 1.157 87 T HN 0.187 nan 8.240 nan 0.000 0.550 88 A N -0.605 122.300 122.820 0.142 0.000 2.276 88 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 88 A C 1.830 179.491 177.584 0.129 0.000 1.230 88 A CA 0.276 52.375 52.037 0.103 0.000 0.844 88 A CB -1.430 17.600 19.000 0.052 0.000 0.860 88 A HN 1.045 nan 8.150 nan 0.000 0.486 89 H N -0.715 118.445 119.070 0.149 0.000 2.352 89 H HA -0.235 4.321 4.556 -0.000 0.000 0.299 89 H C 1.746 177.143 175.328 0.115 0.000 1.097 89 H CA 2.178 58.329 56.048 0.172 0.000 1.311 89 H CB -0.248 29.594 29.762 0.134 0.000 1.377 89 H HN 0.615 nan 8.280 nan 0.000 0.504 90 F N 1.926 121.884 119.950 0.014 0.000 2.115 90 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 90 F C 2.432 178.142 175.800 -0.149 0.000 1.092 90 F CA 2.165 60.128 58.000 -0.061 0.000 1.245 90 F CB -0.310 38.673 39.000 -0.029 0.000 0.995 90 F HN 0.154 nan 8.300 nan 0.000 0.481 91 E N -0.473 119.581 120.200 -0.243 0.000 2.058 91 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 91 E C 1.946 178.233 176.600 -0.522 0.000 0.997 91 E CA 2.128 58.240 56.400 -0.480 0.000 0.801 91 E CB -0.506 28.840 29.700 -0.589 0.000 0.746 91 E HN 0.634 nan 8.360 nan 0.000 0.450 92 Y N -1.144 119.041 120.300 -0.192 0.000 2.420 92 Y HA -0.012 4.537 4.550 -0.000 0.000 0.292 92 Y C 2.086 177.884 175.900 -0.170 0.000 1.119 92 Y CA 0.371 58.376 58.100 -0.159 0.000 1.229 92 Y CB -0.461 37.911 38.460 -0.147 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.554 93 V N 0.078 119.877 119.914 -0.192 0.000 2.221 93 V HA -0.298 3.821 4.120 -0.000 0.000 0.242 93 V C 2.569 178.623 176.094 -0.067 0.000 1.041 93 V CA 1.970 64.201 62.300 -0.116 0.000 0.995 93 V CB -1.424 30.259 31.823 -0.233 0.000 0.635 93 V HN 0.386 nan 8.190 nan 0.000 0.448 94 A N 0.329 122.986 122.820 -0.272 0.000 2.024 94 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 94 A C 2.283 179.801 177.584 -0.109 0.000 1.164 94 A CA 2.073 53.972 52.037 -0.229 0.000 0.643 94 A CB -1.153 17.536 19.000 -0.519 0.000 0.806 94 A HN 0.583 nan 8.150 nan 0.000 0.451 95 G N -0.572 108.153 108.800 -0.125 0.000 2.454 95 G HA2 0.106 4.065 3.960 -0.000 0.000 0.214 95 G HA3 0.106 4.065 3.960 -0.000 0.000 0.214 95 G C 1.533 176.447 174.900 0.023 0.000 1.217 95 G CA 0.933 46.004 45.100 -0.048 0.000 0.799 95 G HN 0.735 nan 8.290 nan 0.000 0.538 96 G N 0.579 109.436 108.800 0.096 0.000 2.527 96 G HA2 0.137 4.097 3.960 -0.000 0.000 0.219 96 G HA3 0.137 4.097 3.960 -0.000 0.000 0.219 96 G C 1.637 176.554 174.900 0.028 0.000 1.117 96 G CA 1.532 46.701 45.100 0.115 0.000 0.759 96 G HN 0.694 nan 8.290 nan 0.000 0.556 97 A N 0.180 123.032 122.820 0.055 0.000 1.920 97 A HA 0.256 4.576 4.320 -0.000 0.000 0.209 97 A C 2.519 180.186 177.584 0.138 0.000 1.229 97 A CA 1.547 53.619 52.037 0.059 0.000 0.671 97 A CB -0.613 18.434 19.000 0.079 0.000 0.886 97 A HN 0.373 nan 8.150 nan 0.000 0.461 98 S N 0.599 116.386 115.700 0.145 0.000 2.356 98 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 98 S C 1.736 176.303 174.600 -0.055 0.000 1.032 98 S CA 2.045 60.256 58.200 0.019 0.000 1.005 98 S CB -0.618 62.447 63.200 -0.225 0.000 0.867 98 S HN 0.699 nan 8.310 nan 0.000 0.449 99 N N 0.360 119.036 118.700 -0.040 0.000 2.207 99 N HA 0.093 4.833 4.740 -0.000 0.000 0.182 99 N C 2.053 177.547 175.510 -0.027 0.000 1.020 99 N CA 0.740 53.764 53.050 -0.043 0.000 0.858 99 N CB -0.595 37.874 38.487 -0.030 0.000 0.991 99 N HN 0.486 nan 8.380 nan 0.000 0.427 100 G N 1.780 110.566 108.800 -0.024 0.000 2.514 100 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 100 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 100 G C 1.433 176.320 174.900 -0.021 0.000 1.198 100 G CA 0.701 45.776 45.100 -0.040 0.000 0.780 100 G HN 0.124 nan 8.290 nan 0.000 0.565 101 L N 0.713 121.942 121.223 0.009 0.000 2.012 101 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 101 L C 3.470 180.352 176.870 0.020 0.000 1.073 101 L CA 1.205 56.065 54.840 0.034 0.000 0.748 101 L CB -0.511 41.619 42.059 0.118 0.000 0.891 101 L HN 0.329 nan 8.230 nan 0.000 0.431 102 A N -0.990 121.830 122.820 0.001 0.000 1.908 102 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 102 A C 2.538 180.110 177.584 -0.020 0.000 1.181 102 A CA 2.138 54.160 52.037 -0.024 0.000 0.627 102 A CB -0.723 18.237 19.000 -0.066 0.000 0.818 102 A HN 0.393 nan 8.150 nan 0.000 0.445 103 S N -0.653 115.035 115.700 -0.020 0.000 2.343 103 S HA -0.145 4.325 4.470 -0.000 0.000 0.219 103 S C 1.943 176.535 174.600 -0.012 0.000 1.033 103 S CA 1.669 59.858 58.200 -0.018 0.000 1.014 103 S CB -0.624 62.565 63.200 -0.019 0.000 0.915 103 S HN 0.323 nan 8.310 nan 0.000 0.435 104 V N 2.465 122.373 119.914 -0.011 0.000 2.250 104 V HA -0.291 3.828 4.120 -0.000 0.000 0.250 104 V C 2.858 178.951 176.094 -0.002 0.000 1.060 104 V CA 2.182 64.477 62.300 -0.007 0.000 1.030 104 V CB -1.481 30.337 31.823 -0.010 0.000 0.643 104 V HN 0.651 nan 8.190 nan 0.000 0.445 105 A N -0.867 121.953 122.820 0.000 0.000 1.908 105 A HA -0.347 3.973 4.320 -0.000 0.000 0.218 105 A C 2.269 179.853 177.584 -0.000 0.000 1.181 105 A CA 2.346 54.385 52.037 0.003 0.000 0.627 105 A CB -0.625 18.378 19.000 0.005 0.000 0.818 105 A HN 0.670 nan 8.150 nan 0.000 0.445 106 Q N -0.707 119.091 119.800 -0.005 0.000 2.124 106 Q HA -0.220 4.119 4.340 -0.000 0.000 0.202 106 Q C 1.012 177.010 176.000 -0.004 0.000 0.977 106 Q CA 1.870 57.669 55.803 -0.006 0.000 0.850 106 Q CB -0.118 28.613 28.738 -0.011 0.000 0.901 106 Q HN 0.628 nan 8.270 nan 0.000 0.429 107 D N -0.217 120.181 120.400 -0.003 0.000 2.162 107 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 107 D C 2.001 178.302 176.300 0.001 0.000 0.964 107 D CA 1.462 55.461 54.000 -0.002 0.000 0.847 107 D CB -0.206 40.592 40.800 -0.003 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.514 115.189 115.700 0.004 0.000 2.496 108 S HA 0.172 4.642 4.470 -0.000 0.000 0.224 108 S C 1.916 176.521 174.600 0.009 0.000 0.996 108 S CA 0.974 59.179 58.200 0.008 0.000 0.927 108 S CB -0.017 63.191 63.200 0.013 0.000 0.774 108 S HN 0.314 nan 8.310 nan 0.000 0.524 109 G N 0.504 109.308 108.800 0.006 0.000 2.196 109 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.268 109 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.268 109 G C 0.138 175.044 174.900 0.010 0.000 0.975 109 G CA 0.392 45.495 45.100 0.006 0.000 0.648 109 G HN 0.789 nan 8.290 nan 0.000 0.538 110 V N 1.981 121.904 119.914 0.015 0.000 2.583 110 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 110 V C -1.499 174.604 176.094 0.016 0.000 1.051 110 V CA -1.437 60.876 62.300 0.021 0.000 1.010 110 V CB 1.362 33.205 31.823 0.032 0.000 0.988 110 V HN 0.099 nan 8.190 nan 0.000 0.478 111 P HA 0.187 nan 4.420 nan 0.000 0.267 111 P C -0.836 176.470 177.300 0.010 0.000 1.205 111 P CA 0.078 63.186 63.100 0.012 0.000 0.765 111 P CB 0.562 32.269 31.700 0.012 0.000 0.828 112 V N 3.170 123.092 119.914 0.014 0.000 2.448 112 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 112 V C 0.244 176.360 176.094 0.036 0.000 1.025 112 V CA -0.935 61.374 62.300 0.015 0.000 0.859 112 V CB 1.542 33.377 31.823 0.020 0.000 0.988 112 V HN 0.590 nan 8.190 nan 0.000 0.431 113 A N 4.508 127.342 122.820 0.022 0.000 2.276 113 A HA 0.634 4.954 4.320 -0.000 0.000 0.300 113 A C -0.620 177.003 177.584 0.065 0.000 1.235 113 A CA -0.263 51.798 52.037 0.039 0.000 0.867 113 A CB 0.019 19.019 19.000 0.000 0.000 1.137 113 A HN 0.795 nan 8.150 nan 0.000 0.527 114 F N 3.836 123.765 119.950 -0.036 0.000 2.567 114 F HA 0.469 4.995 4.527 -0.000 0.000 0.352 114 F C 1.052 176.831 175.800 -0.034 0.000 1.229 114 F CA -0.330 57.648 58.000 -0.037 0.000 1.228 114 F CB 0.276 39.257 39.000 -0.032 0.000 1.568 114 F HN 0.505 nan 8.300 nan 0.000 0.634 115 G N 5.017 113.622 108.800 -0.326 0.000 4.198 115 G HA2 0.445 4.405 3.960 -0.000 0.000 0.282 115 G HA3 0.445 4.405 3.960 -0.000 0.000 0.282 115 G C -1.136 173.500 174.900 -0.440 0.000 1.262 115 G CA -0.295 44.633 45.100 -0.287 0.000 1.473 115 G HN 0.341 nan 8.290 nan 0.000 0.624 116 V N 1.807 121.236 119.914 -0.809 0.000 2.378 116 V HA 0.365 4.485 4.120 -0.000 0.000 0.288 116 V C 0.388 176.289 176.094 -0.321 0.000 1.016 116 V CA -0.972 60.947 62.300 -0.635 0.000 0.840 116 V CB 1.507 32.799 31.823 -0.884 0.000 0.994 116 V HN 0.300 nan 8.190 nan 0.000 0.431 117 L N 4.700 125.836 121.223 -0.145 0.000 2.416 117 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 117 L C 0.496 177.388 176.870 0.037 0.000 1.161 117 L CA 0.260 55.085 54.840 -0.025 0.000 0.845 117 L CB 1.053 43.106 42.059 -0.010 0.000 1.119 117 L HN 0.835 nan 8.230 nan 0.000 0.464 118 T N -1.439 113.184 114.554 0.116 0.000 3.226 118 T HA 0.345 4.695 4.350 -0.000 0.000 0.378 118 T C -0.051 174.795 174.700 0.244 0.000 1.380 118 T CA -0.839 61.399 62.100 0.230 0.000 1.396 118 T CB 0.645 69.654 68.868 0.235 0.000 1.044 118 T HN 0.670 nan 8.240 nan 0.000 0.586 119 T N -0.823 113.835 114.554 0.173 0.000 2.937 119 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 119 T C 0.584 175.242 174.700 -0.069 0.000 1.012 119 T CA -0.835 61.295 62.100 0.051 0.000 0.997 119 T CB 1.839 70.722 68.868 0.026 0.000 1.136 119 T HN 0.137 nan 8.240 nan 0.000 0.551 120 E N 0.305 120.442 120.200 -0.106 0.000 2.307 120 E HA 0.171 4.520 4.350 -0.000 0.000 0.195 120 E C 0.834 177.362 176.600 -0.119 0.000 0.975 120 E CA 0.380 56.674 56.400 -0.177 0.000 0.878 120 E CB 0.316 29.933 29.700 -0.139 0.000 0.845 120 E HN 0.772 nan 8.360 nan 0.000 0.488 121 S N -0.724 114.936 115.700 -0.067 0.000 2.618 121 S HA 0.382 4.852 4.470 -0.000 0.000 0.277 121 S C 0.733 175.318 174.600 -0.026 0.000 1.138 121 S CA -0.710 57.461 58.200 -0.047 0.000 0.844 121 S CB 0.991 64.168 63.200 -0.039 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.184 121.738 120.570 -0.025 0.000 2.286 122 I HA -0.058 4.112 4.170 -0.000 0.000 0.248 122 I C 2.654 178.772 176.117 0.001 0.000 1.115 122 I CA 1.750 63.041 61.300 -0.015 0.000 1.392 122 I CB -0.877 37.100 38.000 -0.039 0.000 1.065 122 I HN 0.956 nan 8.210 nan 0.000 0.418 123 E N 1.256 121.453 120.200 -0.006 0.000 2.065 123 E HA -0.304 4.046 4.350 -0.000 0.000 0.201 123 E C 2.154 178.761 176.600 0.012 0.000 1.016 123 E CA 1.992 58.394 56.400 0.004 0.000 0.818 123 E CB -0.332 29.366 29.700 -0.005 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 Q N -0.402 119.401 119.800 0.005 0.000 2.084 124 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 124 Q C 2.296 178.308 176.000 0.021 0.000 0.978 124 Q CA 1.466 57.275 55.803 0.010 0.000 0.844 124 Q CB -0.294 28.445 28.738 0.003 0.000 0.898 124 Q HN 0.458 nan 8.270 nan 0.000 0.426 125 A N 1.260 124.095 122.820 0.025 0.000 1.908 125 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 125 A C 2.013 179.626 177.584 0.048 0.000 1.181 125 A CA 1.269 53.328 52.037 0.036 0.000 0.627 125 A CB -0.638 18.387 19.000 0.041 0.000 0.818 125 A HN 0.305 nan 8.150 nan 0.000 0.445 126 I N -0.082 120.525 120.570 0.061 0.000 2.361 126 I HA -0.230 3.939 4.170 -0.000 0.000 0.251 126 I C 2.159 178.304 176.117 0.048 0.000 1.133 126 I CA 1.548 62.893 61.300 0.076 0.000 1.413 126 I CB -1.552 36.502 38.000 0.090 0.000 1.073 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.867 121.088 120.200 0.035 0.000 2.150 127 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 127 E C 1.941 178.554 176.600 0.021 0.000 0.985 127 E CA 0.859 57.273 56.400 0.025 0.000 0.814 127 E CB 0.010 29.721 29.700 0.019 0.000 0.752 127 E HN 0.484 nan 8.360 nan 0.000 0.466 128 R N -0.491 120.022 120.500 0.022 0.000 2.362 128 R HA 0.228 4.568 4.340 -0.000 0.000 0.227 128 R C 0.815 177.121 176.300 0.009 0.000 0.905 128 R CA 0.227 56.336 56.100 0.015 0.000 1.067 128 R CB 0.846 31.155 30.300 0.017 0.000 1.078 128 R HN -0.070 nan 8.270 nan 0.000 0.516 129 A N 0.640 123.469 122.820 0.015 0.000 2.684 129 A HA 0.454 4.774 4.320 -0.000 0.000 0.288 129 A C 0.759 178.344 177.584 0.002 0.000 1.337 129 A CA 0.181 52.223 52.037 0.008 0.000 0.946 129 A CB 0.081 19.095 19.000 0.023 0.000 1.093 129 A HN 0.296 nan 8.150 nan 0.000 0.543 130 G N -0.666 108.136 108.800 0.003 0.000 2.245 130 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.130 130 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.130 130 G C 0.239 175.142 174.900 0.005 0.000 1.040 130 G CA 0.572 45.672 45.100 -0.001 0.000 0.713 130 G HN 1.354 nan 8.290 nan 0.000 0.488 131 T N -3.159 111.401 114.554 0.010 0.000 2.213 131 T HA 0.501 4.851 4.350 -0.000 0.000 0.184 131 T C 1.581 176.287 174.700 0.010 0.000 0.716 131 T CA 0.679 62.786 62.100 0.012 0.000 1.296 131 T CB 0.388 69.267 68.868 0.019 0.000 2.422 131 T HN 0.062 nan 8.240 nan 0.000 0.446 132 K N 1.456 121.863 120.400 0.012 0.000 2.052 132 K HA -0.039 4.281 4.320 -0.000 0.000 0.215 132 K C 1.835 178.441 176.600 0.009 0.000 1.053 132 K CA 1.788 58.081 56.287 0.010 0.000 0.934 132 K CB -0.602 31.905 32.500 0.011 0.000 0.717 132 K HN 0.595 nan 8.250 nan 0.000 0.450 133 A N 1.119 123.946 122.820 0.010 0.000 2.797 133 A HA 0.416 4.736 4.320 -0.000 0.000 0.287 133 A C 0.690 178.279 177.584 0.008 0.000 1.369 133 A CA 0.338 52.381 52.037 0.010 0.000 0.968 133 A CB -0.730 18.277 19.000 0.013 0.000 1.069 133 A HN 0.441 nan 8.150 nan 0.000 0.571 134 G N 0.407 109.211 108.800 0.006 0.000 2.569 134 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.259 134 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.259 134 G C -0.221 174.679 174.900 0.001 0.000 1.263 134 G CA 0.045 45.147 45.100 0.003 0.000 0.928 134 G HN 0.809 nan 8.290 nan 0.000 0.572 135 N N 0.444 119.142 118.700 -0.003 0.000 2.617 135 N HA 0.272 5.012 4.740 -0.000 0.000 0.263 135 N C 1.144 176.645 175.510 -0.015 0.000 1.074 135 N CA -0.485 52.559 53.050 -0.009 0.000 0.841 135 N CB 1.175 39.654 38.487 -0.013 0.000 1.221 135 N HN 0.560 nan 8.380 nan 0.000 0.529 136 K N 1.124 121.514 120.400 -0.016 0.000 2.286 136 K HA -0.104 4.215 4.320 -0.000 0.000 0.203 136 K C 1.502 178.077 176.600 -0.041 0.000 1.045 136 K CA 1.204 57.477 56.287 -0.023 0.000 0.935 136 K CB 0.057 32.541 32.500 -0.027 0.000 0.737 136 K HN 0.613 nan 8.250 nan 0.000 0.460 137 G N 1.242 110.013 108.800 -0.048 0.000 2.552 137 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 137 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 137 G C 1.603 176.474 174.900 -0.049 0.000 1.240 137 G CA 1.172 46.236 45.100 -0.061 0.000 0.796 137 G HN 0.371 nan 8.290 nan 0.000 0.568 138 A N 0.379 123.178 122.820 -0.035 0.000 2.024 138 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 138 A C 2.176 179.747 177.584 -0.021 0.000 1.164 138 A CA 2.139 54.160 52.037 -0.027 0.000 0.643 138 A CB -0.424 18.564 19.000 -0.020 0.000 0.806 138 A HN 0.571 nan 8.150 nan 0.000 0.451 139 E N -0.166 120.023 120.200 -0.018 0.000 2.072 139 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 139 E C 2.111 178.705 176.600 -0.009 0.000 0.982 139 E CA 0.874 57.268 56.400 -0.009 0.000 0.803 139 E CB -0.248 29.451 29.700 -0.002 0.000 0.755 139 E HN 0.518 nan 8.360 nan 0.000 0.453 140 A N 1.244 124.053 122.820 -0.020 0.000 1.930 140 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 140 A C 2.373 179.942 177.584 -0.025 0.000 1.175 140 A CA 1.628 53.653 52.037 -0.021 0.000 0.627 140 A CB -0.666 18.305 19.000 -0.048 0.000 0.815 140 A HN 0.412 nan 8.150 nan 0.000 0.443 141 A N -0.614 122.186 122.820 -0.033 0.000 1.902 141 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 141 A C 2.014 179.587 177.584 -0.018 0.000 1.181 141 A CA 1.700 53.718 52.037 -0.032 0.000 0.623 141 A CB -0.500 18.479 19.000 -0.037 0.000 0.818 141 A HN 0.388 nan 8.150 nan 0.000 0.443 142 L N 0.388 121.603 121.223 -0.013 0.000 2.027 142 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 142 L C 3.001 179.870 176.870 -0.002 0.000 1.074 142 L CA 2.561 57.397 54.840 -0.007 0.000 0.745 142 L CB -1.368 40.689 42.059 -0.005 0.000 0.898 142 L HN 0.654 nan 8.230 nan 0.000 0.433 143 T N -3.421 111.133 114.554 0.001 0.000 2.881 143 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 143 T C 1.894 176.597 174.700 0.005 0.000 1.068 143 T CA 1.038 63.142 62.100 0.006 0.000 1.131 143 T CB -0.510 68.366 68.868 0.014 0.000 0.871 143 T HN 0.246 nan 8.240 nan 0.000 0.479 144 A N 2.112 124.932 122.820 -0.000 0.000 1.845 144 A HA 0.147 4.467 4.320 -0.000 0.000 0.215 144 A C 2.443 180.028 177.584 0.001 0.000 1.195 144 A CA 1.454 53.490 52.037 -0.001 0.000 0.616 144 A CB -0.991 18.002 19.000 -0.012 0.000 0.832 144 A HN 0.518 nan 8.150 nan 0.000 0.443 145 L N -0.794 120.429 121.223 -0.001 0.000 1.971 145 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 145 L C 2.727 179.599 176.870 0.004 0.000 1.072 145 L CA 2.182 57.024 54.840 0.002 0.000 0.758 145 L CB -0.769 41.290 42.059 0.000 0.000 0.889 145 L HN 0.619 nan 8.230 nan 0.000 0.433 146 E N -0.233 119.969 120.200 0.003 0.000 2.086 146 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 146 E C 2.360 178.963 176.600 0.004 0.000 1.012 146 E CA 1.551 57.953 56.400 0.003 0.000 0.812 146 E CB 0.035 29.737 29.700 0.003 0.000 0.743 146 E HN 0.279 nan 8.360 nan 0.000 0.453 147 M N 0.404 120.007 119.600 0.005 0.000 2.080 147 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 147 M C 2.365 178.669 176.300 0.006 0.000 1.068 147 M CA 1.342 56.646 55.300 0.006 0.000 1.109 147 M CB -0.915 31.690 32.600 0.007 0.000 1.342 147 M HN 0.270 nan 8.290 nan 0.000 0.405 148 I N 0.546 121.121 120.570 0.008 0.000 2.113 148 I HA -0.398 3.771 4.170 -0.000 0.000 0.242 148 I C 1.993 178.115 176.117 0.007 0.000 1.064 148 I CA 1.500 62.805 61.300 0.009 0.000 1.320 148 I CB -0.692 37.315 38.000 0.011 0.000 1.028 148 I HN 0.341 nan 8.210 nan 0.000 0.406 149 N N 0.409 119.112 118.700 0.006 0.000 2.142 149 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 149 N C 1.865 177.377 175.510 0.003 0.000 1.023 149 N CA 1.069 54.121 53.050 0.004 0.000 0.852 149 N CB -0.702 37.787 38.487 0.003 0.000 0.998 149 N HN 0.151 nan 8.380 nan 0.000 0.424 150 V N 1.544 121.460 119.914 0.003 0.000 2.324 150 V HA -0.214 3.905 4.120 -0.000 0.000 0.250 150 V C 2.319 178.414 176.094 0.002 0.000 1.060 150 V CA 1.382 63.683 62.300 0.002 0.000 1.042 150 V CB -0.570 31.254 31.823 0.002 0.000 0.650 150 V HN 0.243 nan 8.190 nan 0.000 0.450 151 L N -0.429 120.796 121.223 0.003 0.000 2.007 151 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 151 L C 2.602 179.473 176.870 0.003 0.000 1.073 151 L CA 2.004 56.845 54.840 0.003 0.000 0.744 151 L CB -0.688 41.374 42.059 0.005 0.000 0.898 151 L HN 0.261 nan 8.230 nan 0.000 0.435 152 K N 0.705 121.107 120.400 0.003 0.000 2.189 152 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 152 K C 1.388 177.989 176.600 0.002 0.000 1.046 152 K CA 1.544 57.832 56.287 0.003 0.000 0.928 152 K CB -0.128 32.374 32.500 0.003 0.000 0.720 152 K HN 0.322 nan 8.250 nan 0.000 0.458 153 A N 1.221 124.041 122.820 0.001 0.000 2.324 153 A HA 0.245 4.565 4.320 -0.000 0.000 0.240 153 A C 0.094 177.678 177.584 0.000 0.000 1.347 153 A CA -0.026 52.011 52.037 0.001 0.000 1.036 153 A CB -0.817 18.184 19.000 0.001 0.000 0.917 153 A HN 0.383 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494