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 2nnn_1_G DATA FIRST_RESID 8 DATA SEQUENCE RLDDQIGFIL RQANQRYAAL FANGIGNGLT PTQWAALVRL GETGPCPQNQ DATA SEQUENCE LGRLTAXDAA TIKGVVERLD KRGLIQRSAD PDDGRRLLVS LSPAGRAELE DATA SEQUENCE XGLAAAREIN RQALAPLSLQ EQETLRGLLA RLI 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.295 176.300 -0.008 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 9 L N 0.471 121.659 121.223 -0.058 0.000 2.127 9 L HA -0.067 4.273 4.340 0.000 0.000 0.211 9 L C 1.478 178.347 176.870 -0.001 0.000 1.089 9 L CA 3.224 57.987 54.840 -0.128 0.000 0.757 9 L CB -0.300 41.561 42.059 -0.330 0.000 0.899 9 L HN 0.930 nan 8.230 nan 0.000 0.434 10 D N -0.628 119.826 120.400 0.090 0.000 2.309 10 D HA -0.158 4.482 4.640 0.000 0.000 0.212 10 D C 1.128 177.565 176.300 0.229 0.000 0.968 10 D CA 1.301 55.475 54.000 0.291 0.000 0.882 10 D CB -0.153 40.758 40.800 0.184 0.000 0.918 10 D HN 0.477 nan 8.370 nan 0.000 0.503 11 D N -0.027 120.455 120.400 0.137 0.000 2.369 11 D HA -0.002 4.638 4.640 0.000 0.000 0.211 11 D C 0.335 176.691 176.300 0.093 0.000 1.077 11 D CA 0.125 54.181 54.000 0.094 0.000 0.842 11 D CB 0.187 41.020 40.800 0.055 0.000 0.947 11 D HN 0.228 nan 8.370 nan 0.000 0.509 12 Q N 1.003 120.878 119.800 0.126 0.000 2.313 12 Q HA 0.063 4.403 4.340 0.000 0.000 0.266 12 Q C 1.235 177.310 176.000 0.125 0.000 0.989 12 Q CA -0.203 55.666 55.803 0.110 0.000 0.890 12 Q CB 2.171 30.975 28.738 0.110 0.000 1.200 12 Q HN 0.089 nan 8.270 nan 0.000 0.396 13 I N 3.386 124.001 120.570 0.076 0.000 2.208 13 I HA -0.192 3.978 4.170 0.000 0.000 0.245 13 I C 1.870 178.023 176.117 0.061 0.000 1.097 13 I CA 2.047 63.380 61.300 0.054 0.000 1.363 13 I CB -0.577 37.442 38.000 0.031 0.000 1.051 13 I HN 0.834 nan 8.210 nan 0.000 0.413 14 G N -0.454 108.394 108.800 0.080 0.000 2.418 14 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 14 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 14 G C 1.669 176.649 174.900 0.132 0.000 1.158 14 G CA 0.900 46.050 45.100 0.084 0.000 0.771 14 G HN 0.435 nan 8.290 nan 0.000 0.545 15 F N 1.401 121.353 119.950 0.003 0.000 2.113 15 F HA 0.088 4.615 4.527 0.000 0.000 0.297 15 F C 2.460 178.264 175.800 0.007 0.000 1.103 15 F CA 0.734 58.737 58.000 0.005 0.000 1.248 15 F CB -0.325 38.678 39.000 0.005 0.000 0.999 15 F HN 0.097 nan 8.300 nan 0.000 0.475 16 I N -0.112 120.418 120.570 -0.066 0.000 2.286 16 I HA -0.326 3.844 4.170 0.000 0.000 0.248 16 I C 2.377 178.414 176.117 -0.132 0.000 1.115 16 I CA 1.213 62.417 61.300 -0.161 0.000 1.392 16 I CB -0.532 37.443 38.000 -0.042 0.000 1.065 16 I HN 0.154 nan 8.210 nan 0.000 0.418 17 L N 0.085 121.271 121.223 -0.061 0.000 2.093 17 L HA -0.193 4.147 4.340 0.000 0.000 0.208 17 L C 2.747 179.582 176.870 -0.059 0.000 1.085 17 L CA 1.227 56.039 54.840 -0.047 0.000 0.755 17 L CB -0.498 41.550 42.059 -0.018 0.000 0.904 17 L HN 0.208 nan 8.230 nan 0.000 0.435 18 R N -0.055 120.406 120.500 -0.065 0.000 2.075 18 R HA -0.172 4.168 4.340 0.000 0.000 0.232 18 R C 2.276 178.515 176.300 -0.103 0.000 1.126 18 R CA 1.373 57.439 56.100 -0.055 0.000 0.963 18 R CB -0.051 30.246 30.300 -0.005 0.000 0.858 18 R HN 0.420 nan 8.270 nan 0.000 0.435 19 Q N -0.346 119.322 119.800 -0.220 0.000 2.079 19 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 19 Q C 2.156 178.089 176.000 -0.112 0.000 0.974 19 Q CA 1.490 57.157 55.803 -0.226 0.000 0.840 19 Q CB -0.077 28.425 28.738 -0.393 0.000 0.898 19 Q HN 0.438 nan 8.270 nan 0.000 0.430 20 A N 1.439 124.203 122.820 -0.092 0.000 1.877 20 A HA -0.243 4.077 4.320 0.000 0.000 0.216 20 A C 1.821 179.417 177.584 0.020 0.000 1.186 20 A CA 1.610 53.627 52.037 -0.032 0.000 0.620 20 A CB -0.824 18.153 19.000 -0.038 0.000 0.822 20 A HN 0.410 nan 8.150 nan 0.000 0.443 21 N N -0.895 117.806 118.700 0.002 0.000 2.069 21 N HA -0.219 4.521 4.740 0.000 0.000 0.191 21 N C 2.057 177.613 175.510 0.076 0.000 1.031 21 N CA 1.628 54.702 53.050 0.039 0.000 0.852 21 N CB -0.128 38.361 38.487 0.004 0.000 1.018 21 N HN 0.646 nan 8.380 nan 0.000 0.423 22 Q N 0.226 120.043 119.800 0.027 0.000 2.084 22 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 22 Q C 2.144 178.162 176.000 0.031 0.000 0.978 22 Q CA 1.298 57.116 55.803 0.024 0.000 0.844 22 Q CB -0.071 28.665 28.738 -0.003 0.000 0.898 22 Q HN 0.249 nan 8.270 nan 0.000 0.426 23 R N 0.038 120.555 120.500 0.028 0.000 2.081 23 R HA -0.214 4.126 4.340 0.000 0.000 0.235 23 R C 1.957 178.289 176.300 0.053 0.000 1.131 23 R CA 1.544 57.660 56.100 0.028 0.000 0.960 23 R CB -0.792 29.518 30.300 0.018 0.000 0.856 23 R HN 0.335 nan 8.270 nan 0.000 0.436 24 Y N 0.345 120.645 120.300 0.000 0.000 2.224 24 Y HA -0.048 4.502 4.550 0.000 0.000 0.289 24 Y C 2.099 178.032 175.900 0.056 0.000 1.146 24 Y CA 1.716 59.831 58.100 0.024 0.000 1.182 24 Y CB -0.540 37.925 38.460 0.009 0.000 0.983 24 Y HN 0.217 nan 8.280 nan 0.000 0.524 25 A N 0.359 123.222 122.820 0.070 0.000 1.972 25 A HA -0.118 4.202 4.320 0.000 0.000 0.219 25 A C 2.373 179.949 177.584 -0.012 0.000 1.169 25 A CA 1.765 53.817 52.037 0.025 0.000 0.635 25 A CB -1.369 17.666 19.000 0.057 0.000 0.810 25 A HN 0.597 nan 8.150 nan 0.000 0.446 26 A N -0.352 122.451 122.820 -0.028 0.000 1.897 26 A HA 0.064 4.384 4.320 0.000 0.000 0.215 26 A C 2.144 179.683 177.584 -0.075 0.000 1.181 26 A CA 1.300 53.316 52.037 -0.035 0.000 0.620 26 A CB -0.496 18.489 19.000 -0.025 0.000 0.821 26 A HN 0.454 nan 8.150 nan 0.000 0.443 27 L N -2.232 118.916 121.223 -0.126 0.000 2.056 27 L HA -0.120 4.220 4.340 0.000 0.000 0.207 27 L C 2.464 179.201 176.870 -0.222 0.000 1.078 27 L CA 1.404 56.143 54.840 -0.170 0.000 0.749 27 L CB -0.553 41.395 42.059 -0.184 0.000 0.901 27 L HN 0.470 nan 8.230 nan 0.000 0.433 28 F N 1.035 120.716 119.950 -0.448 0.000 2.046 28 F HA -0.275 4.252 4.527 0.000 0.000 0.297 28 F C 2.537 178.192 175.800 -0.241 0.000 1.123 28 F CA 1.584 59.339 58.000 -0.409 0.000 1.199 28 F CB -0.299 38.430 39.000 -0.452 0.000 0.972 28 F HN 0.002 nan 8.300 nan 0.000 0.474 29 A N -0.474 122.361 122.820 0.024 0.000 2.084 29 A HA -0.274 4.046 4.320 0.000 0.000 0.221 29 A C 2.068 179.587 177.584 -0.109 0.000 1.161 29 A CA 2.025 54.055 52.037 -0.012 0.000 0.653 29 A CB -1.037 17.978 19.000 0.025 0.000 0.802 29 A HN 0.652 nan 8.150 nan 0.000 0.457 30 N N -1.429 117.185 118.700 -0.144 0.000 2.388 30 N HA 0.002 4.742 4.740 0.000 0.000 0.176 30 N C 1.507 176.903 175.510 -0.190 0.000 1.062 30 N CA 0.786 53.753 53.050 -0.139 0.000 0.895 30 N CB 0.182 38.605 38.487 -0.105 0.000 1.018 30 N HN 0.423 nan 8.380 nan 0.000 0.456 31 G N 0.166 108.795 108.800 -0.285 0.000 2.848 31 G HA2 0.019 3.979 3.960 0.000 0.000 0.213 31 G HA3 0.019 3.979 3.960 0.000 0.000 0.213 31 G C 1.246 175.886 174.900 -0.432 0.000 1.101 31 G CA -0.157 44.753 45.100 -0.317 0.000 0.778 31 G HN 0.139 nan 8.290 nan 0.000 0.536 32 I N 1.483 121.677 120.570 -0.627 0.000 2.252 32 I HA 0.132 4.302 4.170 0.000 0.000 0.245 32 I C 2.289 178.149 176.117 -0.428 0.000 1.102 32 I CA 1.678 62.522 61.300 -0.761 0.000 1.385 32 I CB -0.109 37.166 38.000 -1.208 0.000 1.064 32 I HN 0.342 nan 8.210 nan 0.000 0.414 33 G N 0.380 109.008 108.800 -0.287 0.000 2.184 33 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 33 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 33 G C 0.680 175.511 174.900 -0.114 0.000 0.975 33 G CA 0.746 45.742 45.100 -0.172 0.000 0.642 33 G HN 0.621 nan 8.290 nan 0.000 0.536 34 N N -0.151 118.480 118.700 -0.114 0.000 2.187 34 N HA 0.427 5.167 4.740 0.000 0.000 0.212 34 N C 1.614 177.130 175.510 0.010 0.000 1.152 34 N CA 0.817 53.849 53.050 -0.029 0.000 0.872 34 N CB 0.030 38.528 38.487 0.018 0.000 1.025 34 N HN 1.523 nan 8.380 nan 0.000 0.514 35 G N 0.175 108.968 108.800 -0.012 0.000 2.189 35 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 35 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 35 G C -0.258 174.687 174.900 0.074 0.000 0.975 35 G CA 0.597 45.711 45.100 0.023 0.000 0.644 35 G HN 0.357 nan 8.290 nan 0.000 0.537 36 L N 1.823 123.117 121.223 0.118 0.000 2.371 36 L HA 0.478 4.818 4.340 0.000 0.000 0.272 36 L C 1.527 178.589 176.870 0.321 0.000 1.124 36 L CA -0.103 54.867 54.840 0.217 0.000 0.816 36 L CB 0.943 43.189 42.059 0.311 0.000 1.129 36 L HN 0.377 nan 8.230 nan 0.000 0.448 37 T N -0.917 113.784 114.554 0.245 0.000 2.868 37 T HA 0.179 4.529 4.350 0.000 0.000 0.292 37 T C -1.798 172.965 174.700 0.104 0.000 1.028 37 T CA -1.601 60.611 62.100 0.186 0.000 1.059 37 T CB 1.050 69.969 68.868 0.085 0.000 0.991 37 T HN 0.371 nan 8.240 nan 0.000 0.531 38 P HA -0.134 nan 4.420 nan 0.000 0.217 38 P C 1.696 178.926 177.300 -0.116 0.000 1.148 38 P CA 1.611 64.309 63.100 -0.669 0.000 0.828 38 P CB -0.333 31.019 31.700 -0.579 0.000 0.783 39 T N -4.080 110.454 114.554 -0.034 0.000 2.976 39 T HA -0.033 4.317 4.350 0.000 0.000 0.257 39 T C 1.941 176.674 174.700 0.056 0.000 1.051 39 T CA 0.518 62.624 62.100 0.010 0.000 1.141 39 T CB -0.926 67.940 68.868 -0.002 0.000 0.881 39 T HN 0.099 nan 8.240 nan 0.000 0.461 40 Q N -0.190 119.667 119.800 0.095 0.000 2.077 40 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 40 Q C 2.003 178.108 176.000 0.175 0.000 0.989 40 Q CA 1.839 57.716 55.803 0.124 0.000 0.853 40 Q CB -0.310 28.518 28.738 0.150 0.000 0.907 40 Q HN 0.734 nan 8.270 nan 0.000 0.418 41 W N 0.707 122.057 121.300 0.084 0.000 2.358 41 W HA -0.194 4.466 4.660 -0.000 0.000 0.303 41 W C 1.951 178.515 176.519 0.074 0.000 1.208 41 W CA 1.526 58.950 57.345 0.131 0.000 1.274 41 W CB -0.170 29.480 29.460 0.318 0.000 1.138 41 W HN 0.190 nan 8.180 nan 0.000 0.515 42 A N 1.203 124.032 122.820 0.014 0.000 1.908 42 A HA -0.122 4.198 4.320 0.000 0.000 0.218 42 A C 2.184 179.685 177.584 -0.139 0.000 1.181 42 A CA 2.786 54.768 52.037 -0.092 0.000 0.627 42 A CB -1.360 17.632 19.000 -0.013 0.000 0.818 42 A HN 0.338 nan 8.150 nan 0.000 0.445 43 A N -0.776 121.992 122.820 -0.086 0.000 1.902 43 A HA -0.031 4.289 4.320 0.000 0.000 0.217 43 A C 2.152 179.658 177.584 -0.130 0.000 1.181 43 A CA 1.690 53.678 52.037 -0.082 0.000 0.623 43 A CB -0.587 18.391 19.000 -0.037 0.000 0.818 43 A HN 0.546 nan 8.150 nan 0.000 0.443 44 L N -0.168 120.946 121.223 -0.181 0.000 2.017 44 L HA -0.133 4.207 4.340 0.000 0.000 0.208 44 L C 2.504 179.175 176.870 -0.332 0.000 1.073 44 L CA 1.833 56.530 54.840 -0.238 0.000 0.745 44 L CB -0.405 41.494 42.059 -0.266 0.000 0.894 44 L HN 0.196 nan 8.230 nan 0.000 0.432 45 V N -0.349 119.256 119.914 -0.514 0.000 2.252 45 V HA -0.350 3.770 4.120 0.000 0.000 0.249 45 V C 2.727 178.689 176.094 -0.220 0.000 1.056 45 V CA 2.174 64.216 62.300 -0.430 0.000 1.022 45 V CB -0.796 30.736 31.823 -0.484 0.000 0.641 45 V HN 0.466 nan 8.190 nan 0.000 0.445 46 R N 0.134 120.531 120.500 -0.171 0.000 2.091 46 R HA -0.120 4.220 4.340 0.000 0.000 0.238 46 R C 2.085 178.332 176.300 -0.090 0.000 1.136 46 R CA 1.661 57.697 56.100 -0.105 0.000 0.959 46 R CB -0.793 29.458 30.300 -0.082 0.000 0.856 46 R HN 0.523 nan 8.270 nan 0.000 0.437 47 L N -0.821 120.343 121.223 -0.098 0.000 2.042 47 L HA -0.109 4.231 4.340 0.000 0.000 0.210 47 L C 2.421 179.247 176.870 -0.073 0.000 1.076 47 L CA 1.595 56.389 54.840 -0.076 0.000 0.749 47 L CB -1.021 40.994 42.059 -0.073 0.000 0.893 47 L HN 0.496 nan 8.230 nan 0.000 0.432 48 G N -0.432 108.310 108.800 -0.096 0.000 2.476 48 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 48 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 48 G C 1.440 176.306 174.900 -0.057 0.000 1.164 48 G CA 0.947 46.000 45.100 -0.078 0.000 0.768 48 G HN 0.432 nan 8.290 nan 0.000 0.560 49 E N -0.406 119.756 120.200 -0.062 0.000 2.047 49 E HA -0.098 4.252 4.350 0.000 0.000 0.191 49 E C 2.932 179.510 176.600 -0.035 0.000 0.987 49 E CA 1.604 57.977 56.400 -0.045 0.000 0.799 49 E CB -0.104 29.568 29.700 -0.046 0.000 0.752 49 E HN 0.622 nan 8.360 nan 0.000 0.449 50 T N -2.429 112.102 114.554 -0.038 0.000 3.031 50 T HA 0.308 4.658 4.350 0.000 0.000 0.254 50 T C 1.142 175.827 174.700 -0.026 0.000 1.060 50 T CA 0.368 62.450 62.100 -0.030 0.000 1.135 50 T CB 0.290 69.140 68.868 -0.031 0.000 0.896 50 T HN 0.331 nan 8.240 nan 0.000 0.472 51 G N 2.042 110.825 108.800 -0.029 0.000 2.681 51 G HA2 -0.042 3.918 3.960 0.000 0.000 0.220 51 G HA3 -0.042 3.918 3.960 0.000 0.000 0.220 51 G C -2.888 171.998 174.900 -0.023 0.000 1.353 51 G CA -0.737 44.349 45.100 -0.024 0.000 0.872 51 G HN 0.504 nan 8.290 nan 0.000 0.557 52 P HA 0.410 nan 4.420 nan 0.000 0.262 52 P C -0.090 177.200 177.300 -0.016 0.000 1.182 52 P CA 0.231 63.321 63.100 -0.017 0.000 0.761 52 P CB 0.863 32.555 31.700 -0.013 0.000 0.795 53 C N 5.607 124.897 119.300 -0.017 0.000 2.782 53 C HA 0.504 4.964 4.460 0.000 0.000 0.328 53 C C -2.709 172.273 174.990 -0.014 0.000 1.145 53 C CA -2.277 56.731 59.018 -0.017 0.000 1.358 53 C CB 1.546 29.273 27.740 -0.021 0.000 1.841 53 C HN 0.445 nan 8.230 nan 0.000 0.477 54 P HA 0.067 nan 4.420 nan 0.000 0.265 54 P C 0.426 177.719 177.300 -0.011 0.000 1.193 54 P CA 0.679 63.772 63.100 -0.010 0.000 0.765 54 P CB 0.484 32.179 31.700 -0.009 0.000 0.823 55 Q N 3.597 123.391 119.800 -0.010 0.000 2.047 55 Q HA -0.329 4.011 4.340 0.000 0.000 0.211 55 Q C 1.320 177.314 176.000 -0.010 0.000 1.005 55 Q CA 2.201 57.999 55.803 -0.009 0.000 0.866 55 Q CB -0.270 28.464 28.738 -0.006 0.000 0.938 55 Q HN 0.382 nan 8.270 nan 0.000 0.414 56 N N -0.023 118.672 118.700 -0.008 0.000 2.244 56 N HA -0.171 4.569 4.740 0.000 0.000 0.183 56 N C 1.560 177.064 175.510 -0.010 0.000 1.016 56 N CA 1.307 54.352 53.050 -0.008 0.000 0.866 56 N CB -0.299 38.184 38.487 -0.007 0.000 0.980 56 N HN 0.421 nan 8.380 nan 0.000 0.430 57 Q N 0.290 120.084 119.800 -0.011 0.000 2.124 57 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 57 Q C 1.942 177.933 176.000 -0.016 0.000 0.977 57 Q CA 0.928 56.724 55.803 -0.013 0.000 0.850 57 Q CB -0.085 28.645 28.738 -0.013 0.000 0.901 57 Q HN 0.230 nan 8.270 nan 0.000 0.429 58 L N 0.234 121.446 121.223 -0.018 0.000 2.083 58 L HA 0.003 4.343 4.340 0.000 0.000 0.209 58 L C 2.069 178.926 176.870 -0.022 0.000 1.083 58 L CA 2.375 57.202 54.840 -0.023 0.000 0.752 58 L CB -0.998 41.047 42.059 -0.024 0.000 0.899 58 L HN 0.273 nan 8.230 nan 0.000 0.433 59 G N -0.608 108.182 108.800 -0.017 0.000 2.421 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 59 G C 1.686 176.576 174.900 -0.016 0.000 1.171 59 G CA 0.674 45.765 45.100 -0.015 0.000 0.775 59 G HN 0.420 nan 8.290 nan 0.000 0.543 60 R N -0.269 120.223 120.500 -0.015 0.000 2.237 60 R HA 0.137 4.477 4.340 0.000 0.000 0.219 60 R C 2.062 178.352 176.300 -0.017 0.000 1.080 60 R CA 0.385 56.476 56.100 -0.014 0.000 0.995 60 R CB -0.227 30.066 30.300 -0.012 0.000 0.875 60 R HN 0.352 nan 8.270 nan 0.000 0.462 61 L N -0.044 121.167 121.223 -0.020 0.000 2.585 61 L HA 0.050 4.390 4.340 0.000 0.000 0.226 61 L C 1.032 177.886 176.870 -0.027 0.000 1.113 61 L CA 0.634 55.460 54.840 -0.023 0.000 0.876 61 L CB 0.461 42.505 42.059 -0.026 0.000 1.072 61 L HN 0.178 nan 8.230 nan 0.000 0.468 62 T N -3.545 110.994 114.554 -0.026 0.000 3.337 62 T HA 0.628 4.978 4.350 0.000 0.000 0.299 62 T C 0.535 175.220 174.700 -0.025 0.000 0.998 62 T CA 0.156 62.239 62.100 -0.029 0.000 0.948 62 T CB 0.461 69.309 68.868 -0.033 0.000 1.170 62 T HN 0.191 nan 8.240 nan 0.000 0.508 66 A N 0.839 123.658 122.820 -0.003 0.000 1.892 66 A HA -0.101 4.219 4.320 0.000 0.000 0.218 66 A C 1.989 179.573 177.584 -0.001 0.000 1.188 66 A CA 2.879 54.914 52.037 -0.003 0.000 0.631 66 A CB -0.616 18.382 19.000 -0.002 0.000 0.822 66 A HN 0.587 nan 8.150 nan 0.000 0.447 67 A N -1.129 121.691 122.820 -0.000 0.000 1.873 67 A HA -0.047 4.273 4.320 0.000 0.000 0.215 67 A C 2.316 179.901 177.584 0.002 0.000 1.186 67 A CA 2.255 54.292 52.037 0.001 0.000 0.616 67 A CB -1.270 17.732 19.000 0.002 0.000 0.823 67 A HN 0.468 nan 8.150 nan 0.000 0.442 68 T N 0.125 114.679 114.554 0.001 0.000 2.746 68 T HA -0.074 4.276 4.350 0.000 0.000 0.267 68 T C 1.774 176.476 174.700 0.002 0.000 1.039 68 T CA 1.237 63.339 62.100 0.002 0.000 1.142 68 T CB -0.206 68.663 68.868 0.000 0.000 0.866 68 T HN 0.256 nan 8.240 nan 0.000 0.444 69 I N 1.385 121.954 120.570 -0.001 0.000 2.439 69 I HA -0.001 4.169 4.170 0.000 0.000 0.251 69 I C 2.287 178.404 176.117 0.001 0.000 1.139 69 I CA 1.161 62.460 61.300 -0.002 0.000 1.438 69 I CB -0.652 37.344 38.000 -0.006 0.000 1.085 69 I HN 0.223 nan 8.210 nan 0.000 0.427 70 K N 0.564 120.965 120.400 0.001 0.000 2.032 70 K HA -0.162 4.158 4.320 0.000 0.000 0.209 70 K C 2.011 178.614 176.600 0.006 0.000 1.048 70 K CA 1.725 58.014 56.287 0.003 0.000 0.927 70 K CB -0.387 32.114 32.500 0.003 0.000 0.712 70 K HN 0.352 nan 8.250 nan 0.000 0.441 71 G N 0.608 109.413 108.800 0.008 0.000 2.422 71 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 71 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 71 G C 1.456 176.366 174.900 0.016 0.000 1.140 71 G CA 0.910 46.017 45.100 0.012 0.000 0.775 71 G HN 0.343 nan 8.290 nan 0.000 0.545 72 V N -0.915 119.008 119.914 0.015 0.000 2.719 72 V HA -0.008 4.112 4.120 0.000 0.000 0.252 72 V C 2.517 178.622 176.094 0.020 0.000 1.065 72 V CA 1.502 63.815 62.300 0.022 0.000 1.086 72 V CB -0.244 31.592 31.823 0.022 0.000 0.700 72 V HN 0.114 nan 8.190 nan 0.000 0.467 73 V N 0.374 120.295 119.914 0.011 0.000 2.488 73 V HA -0.123 3.997 4.120 0.000 0.000 0.246 73 V C 2.624 178.725 176.094 0.011 0.000 1.046 73 V CA 2.043 64.348 62.300 0.008 0.000 1.053 73 V CB -0.559 31.265 31.823 0.002 0.000 0.679 73 V HN 0.571 nan 8.190 nan 0.000 0.458 74 E N 0.536 120.743 120.200 0.012 0.000 2.035 74 E HA -0.272 4.078 4.350 0.000 0.000 0.204 74 E C 2.404 179.015 176.600 0.018 0.000 1.025 74 E CA 1.907 58.314 56.400 0.013 0.000 0.835 74 E CB -0.186 29.522 29.700 0.013 0.000 0.764 74 E HN 0.400 nan 8.360 nan 0.000 0.457 75 R N -0.574 119.939 120.500 0.023 0.000 2.096 75 R HA -0.101 4.239 4.340 0.000 0.000 0.235 75 R C 2.148 178.468 176.300 0.033 0.000 1.127 75 R CA 0.794 56.912 56.100 0.029 0.000 0.968 75 R CB -0.325 29.997 30.300 0.036 0.000 0.861 75 R HN 0.141 nan 8.270 nan 0.000 0.440 76 L N 0.484 121.727 121.223 0.033 0.000 2.056 76 L HA -0.147 4.193 4.340 0.000 0.000 0.207 76 L C 1.720 178.605 176.870 0.025 0.000 1.078 76 L CA 1.895 56.755 54.840 0.034 0.000 0.749 76 L CB -0.842 41.234 42.059 0.028 0.000 0.901 76 L HN 0.152 nan 8.230 nan 0.000 0.433 77 D N -0.767 119.644 120.400 0.018 0.000 2.219 77 D HA -0.204 4.436 4.640 0.000 0.000 0.205 77 D C 2.169 178.478 176.300 0.015 0.000 0.970 77 D CA 0.716 54.725 54.000 0.014 0.000 0.851 77 D CB 0.047 40.853 40.800 0.010 0.000 0.943 77 D HN 0.089 nan 8.370 nan 0.000 0.488 78 K N -0.024 120.386 120.400 0.018 0.000 2.442 78 K HA -0.044 4.276 4.320 0.000 0.000 0.198 78 K C 1.320 177.932 176.600 0.020 0.000 1.042 78 K CA 0.581 56.879 56.287 0.018 0.000 0.958 78 K CB 0.155 32.666 32.500 0.019 0.000 0.766 78 K HN 0.139 nan 8.250 nan 0.000 0.474 79 R N -1.618 118.896 120.500 0.024 0.000 2.373 79 R HA 0.096 4.436 4.340 0.000 0.000 0.221 79 R C 0.798 177.113 176.300 0.025 0.000 0.893 79 R CA 0.559 56.675 56.100 0.027 0.000 1.049 79 R CB 0.940 31.262 30.300 0.037 0.000 1.119 79 R HN 0.315 nan 8.270 nan 0.000 0.535 80 G N 1.251 110.064 108.800 0.021 0.000 2.143 80 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 80 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 80 G C 0.632 175.543 174.900 0.018 0.000 0.981 80 G CA 0.036 45.147 45.100 0.017 0.000 0.665 80 G HN 0.230 nan 8.290 nan 0.000 0.528 81 L N -0.460 120.776 121.223 0.023 0.000 2.418 81 L HA 0.368 4.708 4.340 0.000 0.000 0.218 81 L C 1.402 178.277 176.870 0.009 0.000 1.125 81 L CA 0.943 55.796 54.840 0.022 0.000 0.835 81 L CB -0.229 41.852 42.059 0.036 0.000 0.953 81 L HN 0.578 nan 8.230 nan 0.000 0.454 82 I N -2.562 118.012 120.570 0.007 0.000 3.042 82 I HA 0.497 4.667 4.170 0.000 0.000 0.310 82 I C -0.861 175.257 176.117 0.001 0.000 1.117 82 I CA -0.748 60.552 61.300 -0.000 0.000 1.003 82 I CB 2.026 40.023 38.000 -0.004 0.000 1.228 82 I HN -0.003 nan 8.210 nan 0.000 0.443 83 Q N 2.374 122.173 119.800 -0.002 0.000 2.375 83 Q HA 0.707 5.047 4.340 0.000 0.000 0.271 83 Q C -1.391 174.608 176.000 -0.003 0.000 1.074 83 Q CA -0.994 54.808 55.803 -0.001 0.000 0.808 83 Q CB 2.356 31.093 28.738 -0.001 0.000 1.327 83 Q HN 0.605 nan 8.270 nan 0.000 0.441 84 R N 1.120 121.619 120.500 -0.002 0.000 2.460 84 R HA 0.709 5.049 4.340 0.000 0.000 0.303 84 R C -0.921 175.378 176.300 -0.002 0.000 0.968 84 R CA -0.634 55.465 56.100 -0.002 0.000 0.889 84 R CB 1.987 32.286 30.300 -0.001 0.000 1.123 84 R HN 0.954 nan 8.270 nan 0.000 0.455 85 S N 0.321 116.019 115.700 -0.003 0.000 2.537 85 S HA 0.564 5.034 4.470 0.000 0.000 0.270 85 S C -0.599 173.999 174.600 -0.003 0.000 1.142 85 S CA -1.021 57.177 58.200 -0.003 0.000 0.870 85 S CB 1.835 65.034 63.200 -0.003 0.000 1.112 85 S HN 0.721 nan 8.310 nan 0.000 0.466 86 A N 1.902 124.720 122.820 -0.003 0.000 2.567 86 A HA 0.296 4.616 4.320 0.000 0.000 0.240 86 A C 0.320 177.902 177.584 -0.003 0.000 1.053 86 A CA 0.151 52.187 52.037 -0.003 0.000 0.755 86 A CB -0.345 18.654 19.000 -0.002 0.000 0.978 86 A HN 0.833 nan 8.150 nan 0.000 0.507 87 D N 3.214 123.611 120.400 -0.004 0.000 2.401 87 D HA 0.172 4.812 4.640 0.000 0.000 0.254 87 D C -1.485 174.812 176.300 -0.004 0.000 1.192 87 D CA -1.651 52.347 54.000 -0.004 0.000 0.885 87 D CB 1.035 41.832 40.800 -0.005 0.000 1.147 87 D HN 0.177 nan 8.370 nan 0.000 0.478 88 P HA -0.071 nan 4.420 nan 0.000 0.219 88 P C 0.231 177.529 177.300 -0.003 0.000 1.146 88 P CA 0.958 64.056 63.100 -0.003 0.000 0.808 88 P CB 0.339 32.036 31.700 -0.004 0.000 0.779 89 D N -1.686 118.712 120.400 -0.004 0.000 2.363 89 D HA 0.070 4.710 4.640 0.000 0.000 0.214 89 D C -0.078 176.220 176.300 -0.003 0.000 1.093 89 D CA 0.497 54.495 54.000 -0.003 0.000 0.837 89 D CB 0.348 41.146 40.800 -0.004 0.000 0.948 89 D HN 0.143 nan 8.370 nan 0.000 0.507 90 D N -0.816 119.582 120.400 -0.003 0.000 2.229 90 D HA 0.059 4.699 4.640 0.000 0.000 0.209 90 D C 1.220 177.518 176.300 -0.003 0.000 1.295 90 D CA -0.378 53.621 54.000 -0.003 0.000 0.913 90 D CB 0.252 41.050 40.800 -0.003 0.000 1.581 90 D HN 0.012 nan 8.370 nan 0.000 0.502 91 G N 2.121 110.920 108.800 -0.002 0.000 2.479 91 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 91 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 91 G C 1.375 176.274 174.900 -0.002 0.000 1.115 91 G CA 0.541 45.640 45.100 -0.002 0.000 0.757 91 G HN 0.444 nan 8.290 nan 0.000 0.560 92 R N -0.459 120.040 120.500 -0.002 0.000 2.148 92 R HA 0.100 4.440 4.340 0.000 0.000 0.227 92 R C 1.013 177.311 176.300 -0.003 0.000 1.103 92 R CA 0.356 56.454 56.100 -0.002 0.000 0.983 92 R CB -0.011 30.288 30.300 -0.002 0.000 0.874 92 R HN 0.160 nan 8.270 nan 0.000 0.451 93 R N 0.870 121.369 120.500 -0.003 0.000 2.500 93 R HA 0.270 4.610 4.340 0.000 0.000 0.277 93 R C -0.789 175.509 176.300 -0.004 0.000 1.026 93 R CA -0.809 55.289 56.100 -0.004 0.000 1.058 93 R CB 1.088 31.385 30.300 -0.004 0.000 1.078 93 R HN -0.087 nan 8.270 nan 0.000 0.509 94 L N 3.146 124.367 121.223 -0.004 0.000 2.343 94 L HA 0.307 4.647 4.340 0.000 0.000 0.278 94 L C -1.221 175.645 176.870 -0.006 0.000 0.996 94 L CA -0.723 54.114 54.840 -0.004 0.000 0.831 94 L CB 1.384 43.441 42.059 -0.003 0.000 1.232 94 L HN 0.312 nan 8.230 nan 0.000 0.413 95 L N 5.298 126.517 121.223 -0.006 0.000 2.371 95 L HA 0.474 4.814 4.340 0.000 0.000 0.272 95 L C -0.226 176.639 176.870 -0.009 0.000 1.124 95 L CA -0.013 54.823 54.840 -0.008 0.000 0.816 95 L CB 1.546 43.600 42.059 -0.008 0.000 1.129 95 L HN 0.283 nan 8.230 nan 0.000 0.448 96 V N 2.472 122.379 119.914 -0.011 0.000 2.459 96 V HA 0.726 4.846 4.120 0.000 0.000 0.295 96 V C -0.105 175.979 176.094 -0.016 0.000 1.029 96 V CA -0.467 61.826 62.300 -0.012 0.000 0.874 96 V CB 1.686 33.501 31.823 -0.014 0.000 0.985 96 V HN 0.889 nan 8.190 nan 0.000 0.438 97 S N 4.014 119.705 115.700 -0.015 0.000 2.569 97 S HA 0.682 5.152 4.470 0.000 0.000 0.280 97 S C -0.988 173.601 174.600 -0.018 0.000 1.111 97 S CA -0.701 57.488 58.200 -0.017 0.000 0.887 97 S CB 1.836 65.028 63.200 -0.013 0.000 1.095 97 S HN 0.414 nan 8.310 nan 0.000 0.476 98 L N 2.385 123.594 121.223 -0.023 0.000 2.453 98 L HA 0.310 4.650 4.340 0.000 0.000 0.272 98 L C 0.792 177.656 176.870 -0.011 0.000 1.182 98 L CA 0.602 55.429 54.840 -0.021 0.000 0.858 98 L CB 0.222 42.263 42.059 -0.030 0.000 1.120 98 L HN 0.714 nan 8.230 nan 0.000 0.474 99 S N 5.548 121.245 115.700 -0.005 0.000 2.584 99 S HA 0.142 4.613 4.470 0.000 0.000 0.270 99 S C -1.404 173.197 174.600 0.001 0.000 1.346 99 S CA -0.776 57.425 58.200 0.000 0.000 1.018 99 S CB 0.472 63.675 63.200 0.005 0.000 0.899 99 S HN 0.530 nan 8.310 nan 0.000 0.542 100 P HA -0.203 nan 4.420 nan 0.000 0.216 100 P C 1.303 178.609 177.300 0.010 0.000 1.154 100 P CA 1.728 64.831 63.100 0.005 0.000 0.865 100 P CB -0.045 31.658 31.700 0.005 0.000 0.789 101 A N -0.222 122.606 122.820 0.012 0.000 1.851 101 A HA -0.129 4.191 4.320 0.000 0.000 0.216 101 A C 2.570 180.168 177.584 0.024 0.000 1.195 101 A CA 2.343 54.391 52.037 0.019 0.000 0.622 101 A CB -1.937 17.075 19.000 0.019 0.000 0.831 101 A HN 0.280 nan 8.150 nan 0.000 0.444 102 G N -0.902 107.909 108.800 0.018 0.000 2.440 102 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 102 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 102 G C 1.716 176.619 174.900 0.005 0.000 1.154 102 G CA 1.377 46.486 45.100 0.015 0.000 0.767 102 G HN 0.501 nan 8.290 nan 0.000 0.552 103 R N 0.738 121.238 120.500 -0.000 0.000 2.091 103 R HA 0.045 4.385 4.340 0.000 0.000 0.238 103 R C 2.780 179.088 176.300 0.013 0.000 1.136 103 R CA 1.805 57.903 56.100 -0.004 0.000 0.959 103 R CB -0.540 29.758 30.300 -0.004 0.000 0.856 103 R HN 0.297 nan 8.270 nan 0.000 0.437 104 A N -0.103 122.731 122.820 0.023 0.000 1.975 104 A HA -0.012 4.308 4.320 0.000 0.000 0.215 104 A C 1.915 179.534 177.584 0.058 0.000 1.170 104 A CA 0.887 52.944 52.037 0.035 0.000 0.656 104 A CB -0.303 18.714 19.000 0.028 0.000 0.821 104 A HN 0.288 nan 8.150 nan 0.000 0.449 105 E N -0.393 119.848 120.200 0.067 0.000 2.153 105 E HA -0.181 4.169 4.350 0.000 0.000 0.194 105 E C 1.875 178.586 176.600 0.186 0.000 0.988 105 E CA 1.024 57.491 56.400 0.112 0.000 0.811 105 E CB -0.194 29.572 29.700 0.110 0.000 0.746 105 E HN 0.502 nan 8.360 nan 0.000 0.466 106 L N 1.406 122.697 121.223 0.114 0.000 1.994 106 L HA -0.144 4.197 4.340 0.000 0.000 0.208 106 L C 1.410 178.395 176.870 0.192 0.000 1.071 106 L CA 2.293 57.189 54.840 0.093 0.000 0.745 106 L CB -0.822 41.203 42.059 -0.056 0.000 0.892 106 L HN 0.040 nan 8.230 nan 0.000 0.431 110 L N 1.826 123.237 121.223 0.313 0.000 2.131 110 L HA 0.125 4.465 4.340 0.000 0.000 0.210 110 L C 3.257 180.196 176.870 0.114 0.000 1.092 110 L CA 1.499 56.526 54.840 0.313 0.000 0.759 110 L CB -0.395 41.817 42.059 0.254 0.000 0.903 110 L HN 0.408 nan 8.230 nan 0.000 0.435 111 A N 0.314 123.162 122.820 0.046 0.000 1.873 111 A HA -0.136 4.184 4.320 0.000 0.000 0.215 111 A C 2.590 180.140 177.584 -0.056 0.000 1.186 111 A CA 1.657 53.695 52.037 0.002 0.000 0.616 111 A CB -0.706 18.292 19.000 -0.004 0.000 0.823 111 A HN 0.367 nan 8.150 nan 0.000 0.442 112 A N -0.058 122.687 122.820 -0.125 0.000 1.902 112 A HA 0.128 4.448 4.320 0.000 0.000 0.217 112 A C 2.511 179.939 177.584 -0.260 0.000 1.181 112 A CA 2.190 54.099 52.037 -0.214 0.000 0.623 112 A CB -1.060 17.759 19.000 -0.301 0.000 0.818 112 A HN 1.087 nan 8.150 nan 0.000 0.443 113 A N -0.181 122.463 122.820 -0.293 0.000 1.908 113 A HA -0.201 4.119 4.320 0.000 0.000 0.218 113 A C 2.259 179.838 177.584 -0.008 0.000 1.181 113 A CA 1.653 53.565 52.037 -0.208 0.000 0.627 113 A CB -0.482 18.455 19.000 -0.105 0.000 0.818 113 A HN 0.565 nan 8.150 nan 0.000 0.445 114 R N -1.038 119.474 120.500 0.021 0.000 2.092 114 R HA -0.117 4.223 4.340 0.000 0.000 0.231 114 R C 2.229 178.538 176.300 0.014 0.000 1.119 114 R CA 1.364 57.492 56.100 0.045 0.000 0.970 114 R CB -0.205 30.124 30.300 0.048 0.000 0.864 114 R HN 0.613 nan 8.270 nan 0.000 0.440 115 E N 1.388 121.570 120.200 -0.030 0.000 2.047 115 E HA -0.131 4.219 4.350 0.000 0.000 0.191 115 E C 1.741 178.310 176.600 -0.052 0.000 0.987 115 E CA 1.195 57.568 56.400 -0.045 0.000 0.799 115 E CB -0.192 29.465 29.700 -0.072 0.000 0.752 115 E HN 0.227 nan 8.360 nan 0.000 0.449 116 I N 1.219 121.734 120.570 -0.092 0.000 2.151 116 I HA -0.368 3.803 4.170 0.000 0.000 0.243 116 I C 2.169 178.296 176.117 0.017 0.000 1.080 116 I CA 1.864 63.101 61.300 -0.104 0.000 1.339 116 I CB -0.554 37.331 38.000 -0.193 0.000 1.039 116 I HN 0.293 nan 8.210 nan 0.000 0.409 117 N N 1.666 120.431 118.700 0.109 0.000 2.300 117 N HA -0.206 4.534 4.740 0.000 0.000 0.179 117 N C 1.797 177.374 175.510 0.112 0.000 1.016 117 N CA 1.258 54.426 53.050 0.197 0.000 0.876 117 N CB -0.394 38.233 38.487 0.233 0.000 0.979 117 N HN 0.373 nan 8.380 nan 0.000 0.432 118 R N -0.218 120.319 120.500 0.062 0.000 2.148 118 R HA 0.065 4.405 4.340 0.000 0.000 0.223 118 R C 1.933 178.251 176.300 0.029 0.000 1.088 118 R CA 1.121 57.245 56.100 0.040 0.000 0.985 118 R CB -0.495 29.819 30.300 0.024 0.000 0.880 118 R HN 0.286 nan 8.270 nan 0.000 0.451 119 Q N 0.619 120.430 119.800 0.019 0.000 2.083 119 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 119 Q C 2.321 178.336 176.000 0.024 0.000 0.969 119 Q CA 1.470 57.276 55.803 0.005 0.000 0.838 119 Q CB -0.098 28.626 28.738 -0.023 0.000 0.900 119 Q HN 0.552 nan 8.270 nan 0.000 0.436 120 A N 0.505 123.361 122.820 0.059 0.000 1.972 120 A HA -0.116 4.204 4.320 0.000 0.000 0.219 120 A C 1.793 179.422 177.584 0.074 0.000 1.169 120 A CA 1.098 53.194 52.037 0.098 0.000 0.635 120 A CB -0.283 18.861 19.000 0.239 0.000 0.810 120 A HN 0.298 nan 8.150 nan 0.000 0.446 121 L N -1.222 120.038 121.223 0.063 0.000 2.607 121 L HA 0.177 4.517 4.340 0.000 0.000 0.228 121 L C 2.569 179.456 176.870 0.027 0.000 1.123 121 L CA 0.389 55.254 54.840 0.042 0.000 0.890 121 L CB -0.065 42.019 42.059 0.042 0.000 1.103 121 L HN 0.360 nan 8.230 nan 0.000 0.468 122 A N 1.176 124.010 122.820 0.023 0.000 1.978 122 A HA -0.118 4.202 4.320 0.000 0.000 0.220 122 A C -0.036 177.553 177.584 0.010 0.000 1.170 122 A CA 1.433 53.478 52.037 0.013 0.000 0.636 122 A CB -1.558 17.446 19.000 0.007 0.000 0.810 122 A HN 0.287 nan 8.150 nan 0.000 0.448 123 P HA -0.005 nan 4.420 nan 0.000 0.223 123 P C -0.096 177.208 177.300 0.007 0.000 1.144 123 P CA 0.725 63.830 63.100 0.007 0.000 0.783 123 P CB 0.013 31.718 31.700 0.007 0.000 0.771 124 L N -0.932 120.297 121.223 0.010 0.000 2.334 124 L HA 0.320 4.660 4.340 0.000 0.000 0.272 124 L C 0.818 177.693 176.870 0.009 0.000 1.020 124 L CA -0.631 54.214 54.840 0.009 0.000 0.812 124 L CB 1.351 43.415 42.059 0.010 0.000 1.264 124 L HN -0.187 nan 8.230 nan 0.000 0.439 125 S N 1.508 117.212 115.700 0.007 0.000 2.655 125 S HA 0.356 4.826 4.470 0.000 0.000 0.265 125 S C 1.344 175.949 174.600 0.008 0.000 1.240 125 S CA -0.593 57.611 58.200 0.007 0.000 0.986 125 S CB 0.347 63.550 63.200 0.005 0.000 0.985 125 S HN 0.507 nan 8.310 nan 0.000 0.562 126 L N 0.136 121.364 121.223 0.008 0.000 2.013 126 L HA -0.197 4.143 4.340 0.000 0.000 0.212 126 L C 2.867 179.742 176.870 0.008 0.000 1.073 126 L CA 1.611 56.456 54.840 0.009 0.000 0.753 126 L CB -0.734 41.330 42.059 0.008 0.000 0.890 126 L HN 0.667 nan 8.230 nan 0.000 0.432 127 Q N -0.466 119.338 119.800 0.006 0.000 2.297 127 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 127 Q C 2.033 178.036 176.000 0.005 0.000 0.962 127 Q CA 0.979 56.785 55.803 0.005 0.000 0.879 127 Q CB 0.077 28.818 28.738 0.005 0.000 0.947 127 Q HN 0.475 nan 8.270 nan 0.000 0.462 128 E N -0.425 119.779 120.200 0.006 0.000 2.170 128 E HA -0.110 4.240 4.350 0.000 0.000 0.191 128 E C 1.759 178.362 176.600 0.006 0.000 0.981 128 E CA 0.515 56.918 56.400 0.005 0.000 0.830 128 E CB 0.152 29.855 29.700 0.005 0.000 0.775 128 E HN 0.413 nan 8.360 nan 0.000 0.470 129 Q N 0.638 120.442 119.800 0.008 0.000 2.230 129 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 129 Q C 2.031 178.035 176.000 0.008 0.000 0.963 129 Q CA 0.942 56.751 55.803 0.009 0.000 0.866 129 Q CB 0.040 28.787 28.738 0.014 0.000 0.931 129 Q HN 0.283 nan 8.270 nan 0.000 0.452 130 E N 0.495 120.699 120.200 0.007 0.000 2.017 130 E HA -0.186 4.164 4.350 0.000 0.000 0.193 130 E C 1.601 178.202 176.600 0.003 0.000 0.997 130 E CA 1.740 58.143 56.400 0.005 0.000 0.804 130 E CB 0.107 29.811 29.700 0.006 0.000 0.757 130 E HN 0.216 nan 8.360 nan 0.000 0.448 131 T N 1.657 116.213 114.554 0.003 0.000 2.746 131 T HA -0.162 4.188 4.350 0.000 0.000 0.267 131 T C 1.873 176.573 174.700 -0.001 0.000 1.039 131 T CA 1.239 63.339 62.100 0.001 0.000 1.142 131 T CB -0.313 68.556 68.868 0.002 0.000 0.866 131 T HN 0.149 nan 8.240 nan 0.000 0.444 132 L N 1.091 122.313 121.223 -0.001 0.000 2.017 132 L HA 0.020 4.360 4.340 0.000 0.000 0.208 132 L C 2.597 179.463 176.870 -0.007 0.000 1.073 132 L CA 1.735 56.573 54.840 -0.003 0.000 0.745 132 L CB -0.396 41.662 42.059 -0.002 0.000 0.894 132 L HN 0.028 nan 8.230 nan 0.000 0.432 133 R N -0.699 119.797 120.500 -0.006 0.000 2.117 133 R HA -0.170 4.170 4.340 0.000 0.000 0.243 133 R C 2.088 178.383 176.300 -0.009 0.000 1.143 133 R CA 1.435 57.530 56.100 -0.009 0.000 0.968 133 R CB -0.697 29.601 30.300 -0.003 0.000 0.863 133 R HN 0.622 nan 8.270 nan 0.000 0.444 134 G N 0.547 109.344 108.800 -0.006 0.000 2.414 134 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 134 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 134 G C 1.180 176.076 174.900 -0.007 0.000 1.188 134 G CA 0.207 45.304 45.100 -0.005 0.000 0.783 134 G HN 0.115 nan 8.290 nan 0.000 0.537 135 L N 0.464 121.683 121.223 -0.006 0.000 2.017 135 L HA 0.081 4.421 4.340 0.000 0.000 0.208 135 L C 2.901 179.765 176.870 -0.010 0.000 1.073 135 L CA 1.006 55.842 54.840 -0.007 0.000 0.745 135 L CB -1.066 40.990 42.059 -0.005 0.000 0.894 135 L HN 0.158 nan 8.230 nan 0.000 0.432 136 L N -1.086 120.128 121.223 -0.014 0.000 2.046 136 L HA -0.236 4.104 4.340 0.000 0.000 0.208 136 L C 2.593 179.450 176.870 -0.021 0.000 1.077 136 L CA 1.260 56.088 54.840 -0.020 0.000 0.747 136 L CB -0.545 41.498 42.059 -0.027 0.000 0.896 136 L HN 0.305 nan 8.230 nan 0.000 0.432 137 A N -0.134 122.674 122.820 -0.019 0.000 1.940 137 A HA -0.218 4.102 4.320 0.000 0.000 0.219 137 A C 2.170 179.745 177.584 -0.015 0.000 1.176 137 A CA 1.367 53.392 52.037 -0.019 0.000 0.631 137 A CB -0.483 18.509 19.000 -0.015 0.000 0.814 137 A HN 0.360 nan 8.150 nan 0.000 0.446 138 R N -0.539 119.954 120.500 -0.012 0.000 2.328 138 R HA 0.035 4.375 4.340 0.000 0.000 0.207 138 R C 0.738 177.032 176.300 -0.010 0.000 1.056 138 R CA 0.748 56.842 56.100 -0.009 0.000 1.016 138 R CB -0.374 29.922 30.300 -0.007 0.000 0.872 138 R HN 0.555 nan 8.270 nan 0.000 0.471 139 L N 0.263 121.479 121.223 -0.013 0.000 2.808 139 L HA 0.197 4.537 4.340 0.000 0.000 0.246 139 L C 0.464 177.325 176.870 -0.016 0.000 1.153 139 L CA -0.622 54.211 54.840 -0.012 0.000 0.956 139 L CB 0.079 42.131 42.059 -0.012 0.000 1.270 139 L HN -0.071 nan 8.230 nan 0.000 0.528 140 I N 0.000 120.559 120.570 -0.018 0.000 2.984 140 I HA 0.000 4.170 4.170 0.000 0.000 0.288 140 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 140 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494