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 2jfb_1_M DATA FIRST_RESID 13 DATA SEQUENCE YDGSKLRIGI LHARWNRKII DALVAGAVKR LQEFGVKEEN IIIETVPGSF DATA SEQUENCE ELPYGSKLFV EKQKRLGKPL DAIIPIGVLI KGSTMHFEYI CDSTTHQLMK DATA SEQUENCE LNFELGIPVI FGVLTCLTDE QAEARAGLIE GKMHNHGEDW GAAAVEMATK DATA SEQUENCE FN 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 13 Y HA 0.000 nan 4.550 nan 0.000 0.201 13 Y C 0.000 176.016 175.900 0.193 0.000 1.272 13 Y CA 0.000 58.172 58.100 0.120 0.000 1.940 13 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 14 D N 1.391 121.927 120.400 0.227 0.000 2.317 14 D HA 0.496 5.137 4.640 0.001 0.000 0.234 14 D C 0.557 176.940 176.300 0.138 0.000 1.112 14 D CA 0.025 54.127 54.000 0.170 0.000 0.840 14 D CB 1.534 42.391 40.800 0.094 0.000 1.078 14 D HN 0.802 nan 8.370 nan 0.000 0.486 15 G N 1.529 110.421 108.800 0.153 0.000 3.453 15 G HA2 -0.035 3.926 3.960 0.001 0.000 0.263 15 G HA3 -0.035 3.926 3.960 0.001 0.000 0.263 15 G C 1.197 176.144 174.900 0.078 0.000 1.060 15 G CA 0.191 45.349 45.100 0.097 0.000 0.793 15 G HN 0.468 nan 8.290 nan 0.000 0.532 16 S N 0.248 115.994 115.700 0.076 0.000 2.469 16 S HA -0.005 4.465 4.470 0.001 0.000 0.238 16 S C 1.570 176.193 174.600 0.038 0.000 0.998 16 S CA 0.745 58.978 58.200 0.055 0.000 0.957 16 S CB -0.009 63.220 63.200 0.048 0.000 0.764 16 S HN 0.325 nan 8.310 nan 0.000 0.514 17 K N 0.418 120.838 120.400 0.034 0.000 2.455 17 K HA 0.423 4.744 4.320 0.001 0.000 0.206 17 K C -0.481 176.127 176.600 0.014 0.000 1.027 17 K CA -0.135 56.165 56.287 0.021 0.000 1.113 17 K CB 0.384 32.896 32.500 0.019 0.000 0.850 17 K HN 0.348 nan 8.250 nan 0.000 0.503 18 L N 0.684 121.917 121.223 0.017 0.000 2.334 18 L HA 0.476 4.816 4.340 0.001 0.000 0.272 18 L C -0.138 176.734 176.870 0.003 0.000 1.020 18 L CA -1.015 53.827 54.840 0.004 0.000 0.812 18 L CB 1.572 43.632 42.059 0.001 0.000 1.264 18 L HN -0.023 nan 8.230 nan 0.000 0.439 19 R N 2.997 123.488 120.500 -0.013 0.000 2.337 19 R HA 0.508 4.848 4.340 0.001 0.000 0.319 19 R C -1.264 175.018 176.300 -0.029 0.000 0.954 19 R CA -0.609 55.480 56.100 -0.018 0.000 0.840 19 R CB 0.854 31.134 30.300 -0.034 0.000 1.164 19 R HN 0.440 nan 8.270 nan 0.000 0.472 20 I N 3.400 123.968 120.570 -0.003 0.000 2.377 20 I HA 0.376 4.546 4.170 0.001 0.000 0.293 20 I C 0.749 176.885 176.117 0.033 0.000 0.987 20 I CA -0.611 60.692 61.300 0.005 0.000 1.185 20 I CB 1.399 39.416 38.000 0.029 0.000 1.341 20 I HN 0.697 nan 8.210 nan 0.000 0.455 21 G N 6.534 115.348 108.800 0.024 0.000 2.356 21 G HA2 0.716 4.677 3.960 0.001 0.000 0.322 21 G HA3 0.716 4.677 3.960 0.001 0.000 0.322 21 G C -0.704 174.344 174.900 0.247 0.000 1.125 21 G CA -0.415 44.776 45.100 0.152 0.000 0.885 21 G HN 0.499 nan 8.290 nan 0.000 0.467 22 I N 1.902 122.656 120.570 0.307 0.000 2.382 22 I HA 0.265 4.436 4.170 0.001 0.000 0.286 22 I C -0.845 175.360 176.117 0.147 0.000 1.002 22 I CA -0.657 60.771 61.300 0.213 0.000 1.135 22 I CB 2.015 40.128 38.000 0.189 0.000 1.288 22 I HN 0.218 nan 8.210 nan 0.000 0.448 23 L N 8.461 129.739 121.223 0.091 0.000 2.294 23 L HA 0.471 4.811 4.340 0.001 0.000 0.283 23 L C -0.544 176.311 176.870 -0.024 0.000 1.015 23 L CA -0.044 54.748 54.840 -0.080 0.000 0.831 23 L CB 0.397 42.425 42.059 -0.053 0.000 1.217 23 L HN 0.618 nan 8.230 nan 0.000 0.420 24 H N 3.576 122.619 119.070 -0.046 0.000 2.573 24 H HA 0.909 5.466 4.556 0.001 0.000 0.351 24 H C -0.275 175.048 175.328 -0.008 0.000 1.163 24 H CA -0.524 55.514 56.048 -0.015 0.000 1.205 24 H CB 1.066 30.835 29.762 0.011 0.000 1.605 24 H HN 0.695 nan 8.280 nan 0.000 0.525 25 A N 1.970 124.888 122.820 0.163 0.000 2.280 25 A HA 0.320 4.641 4.320 0.001 0.000 0.268 25 A C 0.881 178.595 177.584 0.218 0.000 1.111 25 A CA -0.645 51.485 52.037 0.155 0.000 0.814 25 A CB 0.344 19.466 19.000 0.204 0.000 1.093 25 A HN 0.931 nan 8.150 nan 0.000 0.498 26 R N -1.336 119.232 120.500 0.113 0.000 2.404 26 R HA 0.055 4.396 4.340 0.001 0.000 0.237 26 R C -0.823 175.454 176.300 -0.039 0.000 0.907 26 R CA -0.221 55.892 56.100 0.021 0.000 1.063 26 R CB 0.274 30.511 30.300 -0.105 0.000 1.134 26 R HN 0.763 nan 8.270 nan 0.000 0.529 27 W N 2.847 124.193 121.300 0.076 0.000 2.216 27 W HA 0.084 4.745 4.660 0.001 0.000 0.326 27 W C 0.365 176.922 176.519 0.062 0.000 1.319 27 W CA 0.192 57.577 57.345 0.067 0.000 1.213 27 W CB 0.404 29.912 29.460 0.080 0.000 1.171 27 W HN 0.120 nan 8.180 nan 0.000 0.557 28 N N 1.903 120.799 118.700 0.327 0.000 2.681 28 N HA -0.237 4.504 4.740 0.001 0.000 0.259 28 N C 0.918 176.498 175.510 0.116 0.000 1.066 28 N CA 0.599 53.765 53.050 0.193 0.000 0.717 28 N CB -0.895 37.699 38.487 0.179 0.000 0.885 28 N HN 0.434 nan 8.380 nan 0.000 0.547 29 R N 1.583 122.128 120.500 0.075 0.000 2.148 29 R HA -0.046 4.294 4.340 0.001 0.000 0.227 29 R C 2.054 178.361 176.300 0.011 0.000 1.103 29 R CA 1.904 58.023 56.100 0.031 0.000 0.983 29 R CB -0.068 30.235 30.300 0.005 0.000 0.874 29 R HN 0.470 nan 8.270 nan 0.000 0.451 30 K N 0.225 120.638 120.400 0.022 0.000 2.032 30 K HA -0.088 4.232 4.320 0.001 0.000 0.209 30 K C 1.689 178.294 176.600 0.008 0.000 1.048 30 K CA 2.000 58.294 56.287 0.012 0.000 0.927 30 K CB -0.294 32.217 32.500 0.018 0.000 0.712 30 K HN 0.264 nan 8.250 nan 0.000 0.441 31 I N 0.454 121.038 120.570 0.024 0.000 2.406 31 I HA -0.175 3.995 4.170 0.001 0.000 0.249 31 I C 1.974 178.104 176.117 0.022 0.000 1.122 31 I CA 0.328 61.642 61.300 0.024 0.000 1.431 31 I CB -0.176 37.847 38.000 0.039 0.000 1.087 31 I HN 0.154 nan 8.210 nan 0.000 0.424 32 I N 1.000 121.582 120.570 0.020 0.000 2.163 32 I HA -0.301 3.869 4.170 0.001 0.000 0.243 32 I C 2.136 178.196 176.117 -0.094 0.000 1.085 32 I CA 1.831 63.123 61.300 -0.013 0.000 1.347 32 I CB -1.119 36.872 38.000 -0.015 0.000 1.044 32 I HN 0.287 nan 8.210 nan 0.000 0.408 33 D N 0.869 121.204 120.400 -0.108 0.000 2.144 33 D HA -0.106 4.534 4.640 0.001 0.000 0.199 33 D C 2.218 178.482 176.300 -0.060 0.000 0.984 33 D CA 1.422 55.351 54.000 -0.120 0.000 0.834 33 D CB 0.013 40.763 40.800 -0.083 0.000 0.955 33 D HN 0.321 nan 8.370 nan 0.000 0.465 34 A N 0.547 123.347 122.820 -0.033 0.000 1.930 34 A HA -0.077 4.243 4.320 0.001 0.000 0.217 34 A C 2.374 179.950 177.584 -0.014 0.000 1.175 34 A CA 0.719 52.745 52.037 -0.019 0.000 0.627 34 A CB -0.624 18.367 19.000 -0.016 0.000 0.815 34 A HN 0.178 nan 8.150 nan 0.000 0.443 35 L N -0.747 120.478 121.223 0.003 0.000 2.056 35 L HA -0.127 4.214 4.340 0.001 0.000 0.207 35 L C 2.508 179.422 176.870 0.073 0.000 1.078 35 L CA 0.845 55.707 54.840 0.035 0.000 0.749 35 L CB -0.513 41.638 42.059 0.153 0.000 0.901 35 L HN 0.224 nan 8.230 nan 0.000 0.433 36 V N 0.141 120.081 119.914 0.042 0.000 2.295 36 V HA -0.298 3.823 4.120 0.001 0.000 0.246 36 V C 2.759 178.878 176.094 0.042 0.000 1.049 36 V CA 1.884 64.210 62.300 0.042 0.000 1.024 36 V CB -0.870 30.912 31.823 -0.068 0.000 0.648 36 V HN 0.482 nan 8.190 nan 0.000 0.447 37 A N 0.333 123.160 122.820 0.012 0.000 1.972 37 A HA -0.102 4.219 4.320 0.001 0.000 0.219 37 A C 2.375 179.974 177.584 0.025 0.000 1.169 37 A CA 1.949 53.996 52.037 0.016 0.000 0.635 37 A CB -1.107 17.894 19.000 0.002 0.000 0.810 37 A HN 0.547 nan 8.150 nan 0.000 0.446 38 G N -0.612 108.199 108.800 0.018 0.000 2.402 38 G HA2 0.051 4.011 3.960 0.001 0.000 0.216 38 G HA3 0.051 4.011 3.960 0.001 0.000 0.216 38 G C 1.751 176.676 174.900 0.042 0.000 1.162 38 G CA 1.311 46.418 45.100 0.012 0.000 0.777 38 G HN 0.758 nan 8.290 nan 0.000 0.539 39 A N 0.249 123.113 122.820 0.074 0.000 1.877 39 A HA 0.053 4.373 4.320 0.001 0.000 0.216 39 A C 2.601 180.252 177.584 0.112 0.000 1.186 39 A CA 1.864 53.975 52.037 0.123 0.000 0.620 39 A CB -0.745 18.368 19.000 0.188 0.000 0.822 39 A HN 0.254 nan 8.150 nan 0.000 0.443 40 V N 0.186 120.156 119.914 0.093 0.000 2.332 40 V HA -0.285 3.836 4.120 0.001 0.000 0.248 40 V C 2.542 178.681 176.094 0.075 0.000 1.055 40 V CA 2.439 64.788 62.300 0.082 0.000 1.038 40 V CB -0.641 31.222 31.823 0.067 0.000 0.651 40 V HN 0.648 nan 8.190 nan 0.000 0.450 41 K N -0.203 120.233 120.400 0.061 0.000 2.057 41 K HA -0.224 4.096 4.320 0.001 0.000 0.207 41 K C 2.388 179.027 176.600 0.066 0.000 1.049 41 K CA 1.601 57.917 56.287 0.048 0.000 0.931 41 K CB -0.063 32.455 32.500 0.030 0.000 0.714 41 K HN 0.196 nan 8.250 nan 0.000 0.440 42 R N 0.369 120.928 120.500 0.098 0.000 2.073 42 R HA -0.044 4.296 4.340 0.001 0.000 0.229 42 R C 2.079 178.540 176.300 0.267 0.000 1.120 42 R CA 0.827 57.025 56.100 0.164 0.000 0.967 42 R CB -0.471 29.946 30.300 0.196 0.000 0.862 42 R HN 0.104 nan 8.270 nan 0.000 0.436 43 L N 1.017 122.365 121.223 0.209 0.000 2.013 43 L HA -0.214 4.127 4.340 0.001 0.000 0.212 43 L C 2.105 179.086 176.870 0.185 0.000 1.073 43 L CA 1.900 56.861 54.840 0.201 0.000 0.753 43 L CB -0.932 41.205 42.059 0.129 0.000 0.890 43 L HN 0.331 nan 8.230 nan 0.000 0.432 44 Q N -1.111 118.761 119.800 0.119 0.000 2.224 44 Q HA -0.190 4.151 4.340 0.001 0.000 0.203 44 Q C 1.986 178.019 176.000 0.055 0.000 0.970 44 Q CA 1.145 56.996 55.803 0.080 0.000 0.865 44 Q CB -0.039 28.730 28.738 0.051 0.000 0.922 44 Q HN 0.590 nan 8.270 nan 0.000 0.445 45 E N -0.322 119.897 120.200 0.033 0.000 2.274 45 E HA -0.114 4.237 4.350 0.001 0.000 0.194 45 E C 0.889 177.383 176.600 -0.177 0.000 0.996 45 E CA 0.598 56.943 56.400 -0.091 0.000 0.840 45 E CB 0.116 29.717 29.700 -0.165 0.000 0.772 45 E HN 0.315 nan 8.360 nan 0.000 0.491 46 F N -0.711 119.261 119.950 0.036 0.000 2.765 46 F HA 0.195 4.723 4.527 0.001 0.000 0.302 46 F C 1.577 177.400 175.800 0.039 0.000 1.111 46 F CA 0.492 58.520 58.000 0.047 0.000 1.359 46 F CB 1.124 40.163 39.000 0.065 0.000 1.097 46 F HN 0.082 nan 8.300 nan 0.000 0.577 47 G N -0.140 108.752 108.800 0.154 0.000 2.195 47 G HA2 -0.244 3.717 3.960 0.001 0.000 0.224 47 G HA3 -0.244 3.717 3.960 0.001 0.000 0.224 47 G C 0.087 175.041 174.900 0.091 0.000 0.990 47 G CA -0.100 45.060 45.100 0.100 0.000 0.639 47 G HN 0.043 nan 8.290 nan 0.000 0.514 48 V N 1.969 121.951 119.914 0.113 0.000 2.599 48 V HA 0.264 4.384 4.120 0.001 0.000 0.300 48 V C 1.030 177.163 176.094 0.065 0.000 1.034 48 V CA 0.337 62.687 62.300 0.083 0.000 1.115 48 V CB 0.927 32.803 31.823 0.088 0.000 0.934 48 V HN 0.377 nan 8.190 nan 0.000 0.485 49 K N 3.524 123.954 120.400 0.050 0.000 2.154 49 K HA 0.221 4.541 4.320 0.001 0.000 0.264 49 K C 1.111 177.737 176.600 0.043 0.000 1.008 49 K CA -0.419 55.893 56.287 0.041 0.000 0.937 49 K CB 1.070 33.590 32.500 0.032 0.000 1.002 49 K HN 0.632 nan 8.250 nan 0.000 0.469 50 E N 1.720 121.943 120.200 0.039 0.000 2.118 50 E HA -0.258 4.092 4.350 0.001 0.000 0.195 50 E C 1.438 178.062 176.600 0.040 0.000 0.992 50 E CA 1.678 58.102 56.400 0.040 0.000 0.804 50 E CB 0.173 29.893 29.700 0.034 0.000 0.741 50 E HN 0.615 nan 8.360 nan 0.000 0.458 51 E N 0.126 120.346 120.200 0.034 0.000 2.268 51 E HA -0.127 4.224 4.350 0.001 0.000 0.195 51 E C 1.187 177.807 176.600 0.034 0.000 0.995 51 E CA 0.753 57.172 56.400 0.032 0.000 0.836 51 E CB -0.029 29.686 29.700 0.025 0.000 0.763 51 E HN 0.082 nan 8.360 nan 0.000 0.491 52 N N 0.546 119.267 118.700 0.035 0.000 2.230 52 N HA 0.215 4.955 4.740 0.001 0.000 0.202 52 N C -0.475 175.060 175.510 0.041 0.000 1.119 52 N CA 0.182 53.250 53.050 0.031 0.000 0.851 52 N CB 0.676 39.178 38.487 0.025 0.000 0.990 52 N HN 0.223 nan 8.380 nan 0.000 0.497 53 I N 2.107 122.711 120.570 0.057 0.000 2.328 53 I HA 0.273 4.443 4.170 0.001 0.000 0.287 53 I C -0.519 175.658 176.117 0.100 0.000 1.012 53 I CA -0.518 60.828 61.300 0.077 0.000 1.195 53 I CB 1.223 39.270 38.000 0.079 0.000 1.350 53 I HN -0.258 nan 8.210 nan 0.000 0.464 54 I N 7.208 127.862 120.570 0.140 0.000 2.328 54 I HA 0.381 4.551 4.170 0.001 0.000 0.287 54 I C -0.080 176.200 176.117 0.272 0.000 1.012 54 I CA -0.554 60.876 61.300 0.216 0.000 1.195 54 I CB 1.061 39.230 38.000 0.283 0.000 1.350 54 I HN 0.327 nan 8.210 nan 0.000 0.464 55 I N 5.002 125.662 120.570 0.150 0.000 2.353 55 I HA 0.491 4.661 4.170 0.001 0.000 0.293 55 I C 0.131 176.186 176.117 -0.103 0.000 0.992 55 I CA -0.402 60.943 61.300 0.076 0.000 1.268 55 I CB 1.343 39.410 38.000 0.111 0.000 1.387 55 I HN 0.560 nan 8.210 nan 0.000 0.478 56 E N 3.241 123.249 120.200 -0.320 0.000 2.408 56 E HA 0.640 4.991 4.350 0.001 0.000 0.275 56 E C -0.876 175.376 176.600 -0.580 0.000 0.935 56 E CA -0.510 55.569 56.400 -0.535 0.000 0.775 56 E CB 2.169 31.227 29.700 -1.071 0.000 1.277 56 E HN 0.737 nan 8.360 nan 0.000 0.455 57 T N -0.947 113.307 114.554 -0.499 0.000 2.908 57 T HA 0.809 5.159 4.350 0.001 0.000 0.290 57 T C -0.460 174.066 174.700 -0.289 0.000 1.034 57 T CA -0.531 61.265 62.100 -0.506 0.000 1.010 57 T CB 1.024 69.648 68.868 -0.407 0.000 1.068 57 T HN 0.506 nan 8.240 nan 0.000 0.481 58 V N -0.610 119.185 119.914 -0.200 0.000 3.040 58 V HA 0.613 4.734 4.120 0.001 0.000 0.312 58 V C -2.361 173.721 176.094 -0.020 0.000 1.115 58 V CA -2.602 59.651 62.300 -0.079 0.000 0.998 58 V CB 1.332 33.138 31.823 -0.028 0.000 1.042 58 V HN 0.577 nan 8.190 nan 0.000 0.433 59 P HA 0.118 nan 4.420 nan 0.000 0.214 59 P C 0.646 178.045 177.300 0.165 0.000 1.163 59 P CA 2.072 65.194 63.100 0.036 0.000 0.883 59 P CB 0.067 31.819 31.700 0.087 0.000 0.788 60 G N -2.801 106.174 108.800 0.291 0.000 2.866 60 G HA2 0.337 4.297 3.960 0.001 0.000 0.289 60 G HA3 0.337 4.297 3.960 0.001 0.000 0.289 60 G C 0.523 175.594 174.900 0.284 0.000 1.396 60 G CA -0.106 45.267 45.100 0.455 0.000 0.848 60 G HN -0.190 nan 8.290 nan 0.000 0.515 61 S N -0.743 115.111 115.700 0.257 0.000 2.402 61 S HA -0.070 4.401 4.470 0.001 0.000 0.229 61 S C 1.782 176.471 174.600 0.149 0.000 1.021 61 S CA 1.015 59.307 58.200 0.154 0.000 0.974 61 S CB -0.307 62.956 63.200 0.105 0.000 0.800 61 S HN 0.434 nan 8.310 nan 0.000 0.484 62 F N 2.176 122.169 119.950 0.073 0.000 2.365 62 F HA -0.057 4.470 4.527 0.001 0.000 0.300 62 F C 1.820 177.668 175.800 0.080 0.000 1.090 62 F CA 1.043 59.079 58.000 0.060 0.000 1.408 62 F CB 0.043 39.078 39.000 0.058 0.000 1.060 62 F HN 0.099 nan 8.300 nan 0.000 0.534 63 E N -0.023 120.325 120.200 0.247 0.000 2.478 63 E HA 0.012 4.363 4.350 0.001 0.000 0.194 63 E C 2.099 178.755 176.600 0.093 0.000 1.045 63 E CA 0.176 56.688 56.400 0.187 0.000 0.868 63 E CB -0.172 29.641 29.700 0.188 0.000 0.885 63 E HN 0.417 nan 8.360 nan 0.000 0.505 64 L N 0.764 122.015 121.223 0.047 0.000 2.017 64 L HA -0.127 4.214 4.340 0.001 0.000 0.208 64 L C -0.707 176.169 176.870 0.009 0.000 1.073 64 L CA 1.398 56.245 54.840 0.011 0.000 0.745 64 L CB -1.194 40.858 42.059 -0.013 0.000 0.894 64 L HN 0.174 nan 8.230 nan 0.000 0.432 65 P HA -0.222 nan 4.420 nan 0.000 0.214 65 P C 1.308 178.657 177.300 0.082 0.000 1.162 65 P CA 1.433 64.541 63.100 0.013 0.000 0.879 65 P CB -0.090 31.586 31.700 -0.041 0.000 0.786 66 Y N 0.552 120.833 120.300 -0.032 0.000 2.263 66 Y HA 0.031 4.581 4.550 0.001 0.000 0.292 66 Y C 2.471 178.386 175.900 0.025 0.000 1.130 66 Y CA 1.679 59.779 58.100 0.001 0.000 1.179 66 Y CB -1.158 37.308 38.460 0.011 0.000 0.998 66 Y HN -0.142 nan 8.280 nan 0.000 0.532 67 G N -1.045 107.764 108.800 0.014 0.000 2.442 67 G HA2 -0.276 3.685 3.960 0.001 0.000 0.219 67 G HA3 -0.276 3.685 3.960 0.001 0.000 0.219 67 G C 1.894 176.776 174.900 -0.030 0.000 1.141 67 G CA 1.209 46.279 45.100 -0.050 0.000 0.763 67 G HN 0.429 nan 8.290 nan 0.000 0.554 68 S N -0.076 115.630 115.700 0.011 0.000 2.368 68 S HA -0.066 4.405 4.470 0.001 0.000 0.225 68 S C 2.148 176.758 174.600 0.017 0.000 1.030 68 S CA 1.380 59.622 58.200 0.070 0.000 0.999 68 S CB -0.187 63.040 63.200 0.045 0.000 0.844 68 S HN 0.484 nan 8.310 nan 0.000 0.459 69 K N 1.065 121.421 120.400 -0.074 0.000 2.026 69 K HA -0.036 4.284 4.320 0.001 0.000 0.208 69 K C 2.052 178.557 176.600 -0.159 0.000 1.048 69 K CA 1.088 57.303 56.287 -0.120 0.000 0.929 69 K CB -0.313 32.100 32.500 -0.144 0.000 0.713 69 K HN 0.286 nan 8.250 nan 0.000 0.439 70 L N 0.301 121.360 121.223 -0.274 0.000 2.042 70 L HA -0.209 4.131 4.340 0.001 0.000 0.210 70 L C 2.532 179.406 176.870 0.006 0.000 1.076 70 L CA 1.055 55.780 54.840 -0.192 0.000 0.749 70 L CB -0.549 41.357 42.059 -0.256 0.000 0.893 70 L HN 0.204 nan 8.230 nan 0.000 0.432 71 F N 0.417 120.286 119.950 -0.136 0.000 2.102 71 F HA -0.181 4.347 4.527 0.001 0.000 0.298 71 F C 2.318 178.075 175.800 -0.072 0.000 1.105 71 F CA 1.377 59.323 58.000 -0.089 0.000 1.239 71 F CB -0.605 38.348 39.000 -0.079 0.000 0.991 71 F HN -0.242 nan 8.300 nan 0.000 0.474 72 V N 0.545 120.387 119.914 -0.120 0.000 2.295 72 V HA -0.251 3.869 4.120 0.001 0.000 0.246 72 V C 2.467 178.478 176.094 -0.137 0.000 1.049 72 V CA 2.126 64.298 62.300 -0.213 0.000 1.024 72 V CB -0.605 31.132 31.823 -0.143 0.000 0.648 72 V HN 0.231 nan 8.190 nan 0.000 0.447 73 E N 0.063 120.214 120.200 -0.081 0.000 2.110 73 E HA -0.228 4.122 4.350 0.001 0.000 0.193 73 E C 2.157 178.733 176.600 -0.040 0.000 0.988 73 E CA 1.129 57.495 56.400 -0.056 0.000 0.804 73 E CB -0.281 29.392 29.700 -0.046 0.000 0.745 73 E HN 0.573 nan 8.360 nan 0.000 0.458 74 K N 0.575 120.963 120.400 -0.020 0.000 2.057 74 K HA -0.147 4.173 4.320 0.001 0.000 0.207 74 K C 2.061 178.652 176.600 -0.015 0.000 1.049 74 K CA 0.990 57.282 56.287 0.009 0.000 0.931 74 K CB 0.186 32.730 32.500 0.074 0.000 0.714 74 K HN -0.045 nan 8.250 nan 0.000 0.440 75 Q N 0.740 120.497 119.800 -0.072 0.000 2.170 75 Q HA -0.126 4.214 4.340 0.001 0.000 0.203 75 Q C 1.845 177.797 176.000 -0.081 0.000 0.976 75 Q CA 1.254 56.992 55.803 -0.109 0.000 0.858 75 Q CB 0.030 28.616 28.738 -0.253 0.000 0.907 75 Q HN 0.333 nan 8.270 nan 0.000 0.433 76 K N 0.327 120.682 120.400 -0.076 0.000 2.025 76 K HA -0.062 4.259 4.320 0.001 0.000 0.207 76 K C 2.166 178.747 176.600 -0.032 0.000 1.049 76 K CA 0.783 57.038 56.287 -0.053 0.000 0.933 76 K CB -0.046 32.424 32.500 -0.050 0.000 0.714 76 K HN 0.089 nan 8.250 nan 0.000 0.438 77 R N 0.430 120.915 120.500 -0.025 0.000 2.120 77 R HA -0.102 4.239 4.340 0.001 0.000 0.234 77 R C 2.043 178.338 176.300 -0.009 0.000 1.123 77 R CA 0.843 56.936 56.100 -0.013 0.000 0.975 77 R CB -0.176 30.120 30.300 -0.006 0.000 0.866 77 R HN 0.042 nan 8.270 nan 0.000 0.446 78 L N -0.759 120.458 121.223 -0.011 0.000 2.291 78 L HA 0.082 4.422 4.340 0.001 0.000 0.214 78 L C 1.410 178.274 176.870 -0.011 0.000 1.120 78 L CA 1.667 56.503 54.840 -0.006 0.000 0.799 78 L CB -0.330 41.728 42.059 -0.001 0.000 0.925 78 L HN 0.490 nan 8.230 nan 0.000 0.446 79 G N -0.931 107.858 108.800 -0.019 0.000 2.136 79 G HA2 -0.250 3.711 3.960 0.001 0.000 0.242 79 G HA3 -0.250 3.711 3.960 0.001 0.000 0.242 79 G C 0.418 175.304 174.900 -0.023 0.000 0.989 79 G CA 0.022 45.111 45.100 -0.019 0.000 0.682 79 G HN 0.228 nan 8.290 nan 0.000 0.522 80 K N 0.751 121.132 120.400 -0.033 0.000 2.682 80 K HA 0.340 4.660 4.320 0.001 0.000 0.189 80 K C -2.841 173.717 176.600 -0.070 0.000 1.062 80 K CA -1.598 54.665 56.287 -0.039 0.000 0.997 80 K CB 2.107 34.590 32.500 -0.028 0.000 1.405 80 K HN 0.202 nan 8.250 nan 0.000 0.588 81 P HA 0.147 nan 4.420 nan 0.000 0.271 81 P C -0.047 177.184 177.300 -0.115 0.000 1.218 81 P CA -0.312 62.731 63.100 -0.096 0.000 0.780 81 P CB 0.721 32.380 31.700 -0.069 0.000 0.901 82 L N 2.829 123.954 121.223 -0.164 0.000 2.305 82 L HA 0.197 4.538 4.340 0.001 0.000 0.281 82 L C 1.208 178.010 176.870 -0.113 0.000 1.085 82 L CA -0.089 54.651 54.840 -0.167 0.000 0.813 82 L CB 0.541 42.438 42.059 -0.270 0.000 1.157 82 L HN 0.347 nan 8.230 nan 0.000 0.436 83 D N 2.189 122.540 120.400 -0.083 0.000 2.289 83 D HA 0.143 4.783 4.640 0.001 0.000 0.207 83 D C 0.461 176.721 176.300 -0.066 0.000 0.966 83 D CA 0.636 54.598 54.000 -0.063 0.000 0.868 83 D CB 0.800 41.574 40.800 -0.044 0.000 0.943 83 D HN 0.596 nan 8.370 nan 0.000 0.514 84 A N 0.120 122.898 122.820 -0.070 0.000 2.612 84 A HA 0.638 4.958 4.320 0.001 0.000 0.293 84 A C -1.666 175.885 177.584 -0.055 0.000 1.075 84 A CA -0.607 51.393 52.037 -0.063 0.000 0.680 84 A CB 1.579 20.547 19.000 -0.053 0.000 1.279 84 A HN 0.061 nan 8.150 nan 0.000 0.411 85 I N 0.728 121.274 120.570 -0.040 0.000 2.647 85 I HA 0.649 4.819 4.170 0.001 0.000 0.295 85 I C -1.533 174.589 176.117 0.007 0.000 1.078 85 I CA -1.119 60.179 61.300 -0.004 0.000 1.048 85 I CB 1.703 39.700 38.000 -0.004 0.000 1.239 85 I HN 0.544 nan 8.210 nan 0.000 0.421 86 I N 9.045 129.640 120.570 0.041 0.000 2.460 86 I HA 0.327 4.497 4.170 0.001 0.000 0.277 86 I C -2.337 173.774 176.117 -0.009 0.000 1.057 86 I CA -1.776 59.528 61.300 0.006 0.000 1.179 86 I CB 1.051 39.092 38.000 0.069 0.000 1.329 86 I HN 0.281 nan 8.210 nan 0.000 0.478 87 P HA 0.237 nan 4.420 nan 0.000 0.271 87 P C -0.498 176.685 177.300 -0.195 0.000 1.233 87 P CA 0.297 63.344 63.100 -0.088 0.000 0.764 87 P CB 0.943 32.588 31.700 -0.091 0.000 0.825 88 I N 3.026 123.543 120.570 -0.088 0.000 2.406 88 I HA 0.649 4.819 4.170 0.001 0.000 0.290 88 I C 0.688 176.792 176.117 -0.021 0.000 0.999 88 I CA -0.338 60.906 61.300 -0.093 0.000 1.124 88 I CB 2.257 40.306 38.000 0.082 0.000 1.289 88 I HN 0.377 nan 8.210 nan 0.000 0.441 89 G N 4.591 113.343 108.800 -0.079 0.000 2.696 89 G HA2 0.642 4.602 3.960 0.001 0.000 0.295 89 G HA3 0.642 4.602 3.960 0.001 0.000 0.295 89 G C -1.812 173.102 174.900 0.024 0.000 1.398 89 G CA -0.411 44.693 45.100 0.007 0.000 0.920 89 G HN 0.280 nan 8.290 nan 0.000 0.492 90 V N 1.625 121.597 119.914 0.096 0.000 2.407 90 V HA 0.494 4.614 4.120 0.001 0.000 0.291 90 V C -0.408 175.767 176.094 0.136 0.000 1.018 90 V CA -0.490 61.876 62.300 0.110 0.000 0.842 90 V CB 1.223 33.118 31.823 0.119 0.000 0.996 90 V HN 0.586 nan 8.190 nan 0.000 0.426 91 L N 6.176 127.491 121.223 0.154 0.000 2.319 91 L HA 0.605 4.946 4.340 0.001 0.000 0.281 91 L C -0.762 176.311 176.870 0.337 0.000 1.005 91 L CA -0.442 54.538 54.840 0.233 0.000 0.828 91 L CB 1.716 43.888 42.059 0.189 0.000 1.227 91 L HN 0.393 nan 8.230 nan 0.000 0.415 92 I N 2.793 123.492 120.570 0.214 0.000 2.377 92 I HA 0.266 4.436 4.170 0.001 0.000 0.293 92 I C 0.251 176.271 176.117 -0.161 0.000 0.987 92 I CA -1.046 60.263 61.300 0.014 0.000 1.185 92 I CB 1.570 39.564 38.000 -0.010 0.000 1.341 92 I HN 0.470 nan 8.210 nan 0.000 0.455 93 K N 4.458 124.427 120.400 -0.719 0.000 2.436 93 K HA 0.323 4.644 4.320 0.001 0.000 0.282 93 K C 0.268 176.693 176.600 -0.291 0.000 1.044 93 K CA 0.228 55.998 56.287 -0.861 0.000 1.028 93 K CB 0.315 32.184 32.500 -1.051 0.000 0.919 93 K HN 0.827 nan 8.250 nan 0.000 0.474 94 G N 1.620 110.351 108.800 -0.115 0.000 2.782 94 G HA2 0.127 4.087 3.960 0.001 0.000 0.201 94 G HA3 0.127 4.087 3.960 0.001 0.000 0.201 94 G C 0.146 175.023 174.900 -0.037 0.000 1.374 94 G CA -0.471 44.596 45.100 -0.054 0.000 1.039 94 G HN 0.585 nan 8.290 nan 0.000 0.576 95 S N -0.806 114.884 115.700 -0.016 0.000 2.470 95 S HA 0.090 4.560 4.470 0.001 0.000 0.225 95 S C 1.414 176.027 174.600 0.020 0.000 1.006 95 S CA 1.055 59.251 58.200 -0.006 0.000 0.934 95 S CB -0.152 63.042 63.200 -0.010 0.000 0.778 95 S HN 0.929 nan 8.310 nan 0.000 0.517 96 T N -0.869 113.712 114.554 0.045 0.000 2.922 96 T HA 0.420 4.770 4.350 0.001 0.000 0.281 96 T C 0.780 175.562 174.700 0.136 0.000 1.005 96 T CA -0.750 61.400 62.100 0.083 0.000 0.982 96 T CB 0.546 69.463 68.868 0.082 0.000 1.158 96 T HN -0.161 nan 8.240 nan 0.000 0.566 97 M N 0.654 120.358 119.600 0.174 0.000 2.628 97 M HA 0.066 4.546 4.480 0.001 0.000 0.232 97 M C 1.751 178.211 176.300 0.267 0.000 1.128 97 M CA 0.377 55.800 55.300 0.205 0.000 1.040 97 M CB -1.884 30.898 32.600 0.303 0.000 1.608 97 M HN 0.811 nan 8.290 nan 0.000 0.507 98 H N 0.265 119.433 119.070 0.163 0.000 2.289 98 H HA -0.256 4.300 4.556 0.001 0.000 0.296 98 H C 1.902 177.313 175.328 0.138 0.000 1.091 98 H CA 2.337 58.466 56.048 0.135 0.000 1.274 98 H CB -0.322 29.470 29.762 0.051 0.000 1.364 98 H HN 0.354 nan 8.280 nan 0.000 0.490 99 F N 1.827 121.793 119.950 0.026 0.000 2.063 99 F HA -0.284 4.243 4.527 0.001 0.000 0.298 99 F C 2.368 178.109 175.800 -0.097 0.000 1.105 99 F CA 2.376 60.352 58.000 -0.040 0.000 1.215 99 F CB -0.407 38.591 39.000 -0.002 0.000 0.972 99 F HN 0.196 nan 8.300 nan 0.000 0.483 100 E N -0.572 119.526 120.200 -0.171 0.000 2.038 100 E HA -0.229 4.122 4.350 0.001 0.000 0.195 100 E C 2.011 178.345 176.600 -0.443 0.000 1.000 100 E CA 2.255 58.408 56.400 -0.413 0.000 0.803 100 E CB -0.690 28.744 29.700 -0.444 0.000 0.750 100 E HN 0.626 nan 8.360 nan 0.000 0.448 101 Y N -0.323 119.908 120.300 -0.115 0.000 2.395 101 Y HA -0.047 4.504 4.550 0.001 0.000 0.293 101 Y C 1.976 177.827 175.900 -0.081 0.000 1.123 101 Y CA 0.327 58.379 58.100 -0.080 0.000 1.227 101 Y CB -0.074 38.360 38.460 -0.044 0.000 1.012 101 Y HN 0.065 nan 8.280 nan 0.000 0.552 102 I N -1.308 119.225 120.570 -0.062 0.000 2.202 102 I HA -0.274 3.896 4.170 0.001 0.000 0.242 102 I C 2.288 178.362 176.117 -0.073 0.000 1.091 102 I CA 0.948 62.221 61.300 -0.046 0.000 1.368 102 I CB -1.405 36.445 38.000 -0.251 0.000 1.058 102 I HN 0.278 nan 8.210 nan 0.000 0.410 103 C N 0.781 119.937 119.300 -0.239 0.000 2.413 103 C HA -0.204 4.256 4.460 0.001 0.000 0.276 103 C C 2.683 177.619 174.990 -0.089 0.000 1.236 103 C CA 1.210 60.090 59.018 -0.231 0.000 1.735 103 C CB -0.899 26.529 27.740 -0.519 0.000 2.031 103 C HN 0.527 nan 8.230 nan 0.000 0.474 104 D N 1.028 121.378 120.400 -0.084 0.000 2.084 104 D HA -0.120 4.521 4.640 0.001 0.000 0.194 104 D C 2.330 178.708 176.300 0.130 0.000 0.990 104 D CA 2.244 56.264 54.000 0.033 0.000 0.826 104 D CB -0.172 40.636 40.800 0.014 0.000 0.971 104 D HN 0.567 nan 8.370 nan 0.000 0.453 105 S N -1.477 114.271 115.700 0.080 0.000 2.371 105 S HA -0.113 4.357 4.470 0.001 0.000 0.224 105 S C 2.109 176.707 174.600 -0.004 0.000 1.029 105 S CA 1.588 59.819 58.200 0.051 0.000 0.978 105 S CB -0.867 62.374 63.200 0.068 0.000 0.833 105 S HN 0.207 nan 8.310 nan 0.000 0.466 106 T N 2.395 116.929 114.554 -0.033 0.000 2.746 106 T HA -0.079 4.271 4.350 0.001 0.000 0.267 106 T C 1.991 176.723 174.700 0.053 0.000 1.039 106 T CA 1.986 64.056 62.100 -0.049 0.000 1.142 106 T CB -1.060 67.791 68.868 -0.029 0.000 0.866 106 T HN 0.594 nan 8.240 nan 0.000 0.444 107 T N 0.825 115.432 114.554 0.088 0.000 2.708 107 T HA -0.120 4.230 4.350 0.001 0.000 0.266 107 T C 1.773 176.419 174.700 -0.089 0.000 1.037 107 T CA 1.484 63.599 62.100 0.025 0.000 1.146 107 T CB -0.429 68.350 68.868 -0.149 0.000 0.865 107 T HN 0.521 nan 8.240 nan 0.000 0.435 108 H N 0.605 119.641 119.070 -0.056 0.000 2.353 108 H HA 0.035 4.592 4.556 0.001 0.000 0.300 108 H C 2.688 178.001 175.328 -0.026 0.000 1.090 108 H CA 1.223 57.241 56.048 -0.050 0.000 1.327 108 H CB 0.032 29.767 29.762 -0.044 0.000 1.383 108 H HN 0.113 nan 8.280 nan 0.000 0.508 109 Q N 0.191 120.043 119.800 0.086 0.000 2.172 109 Q HA -0.053 4.287 4.340 0.001 0.000 0.200 109 Q C 2.425 178.449 176.000 0.040 0.000 0.964 109 Q CA 0.745 56.572 55.803 0.041 0.000 0.855 109 Q CB -0.071 28.655 28.738 -0.020 0.000 0.918 109 Q HN 0.502 nan 8.270 nan 0.000 0.444 110 L N -0.124 121.124 121.223 0.041 0.000 2.141 110 L HA -0.181 4.159 4.340 0.001 0.000 0.209 110 L C 2.398 179.296 176.870 0.046 0.000 1.094 110 L CA 0.836 55.710 54.840 0.056 0.000 0.763 110 L CB -0.353 41.780 42.059 0.123 0.000 0.908 110 L HN 0.258 nan 8.230 nan 0.000 0.437 111 M N 0.402 120.013 119.600 0.019 0.000 2.099 111 M HA -0.181 4.299 4.480 0.001 0.000 0.262 111 M C 2.059 178.438 176.300 0.133 0.000 1.067 111 M CA 1.883 57.193 55.300 0.015 0.000 1.124 111 M CB -0.265 32.289 32.600 -0.076 0.000 1.353 111 M HN -0.090 nan 8.290 nan 0.000 0.410 112 K N -0.459 120.024 120.400 0.139 0.000 2.211 112 K HA -0.078 4.242 4.320 0.001 0.000 0.203 112 K C 1.799 178.529 176.600 0.218 0.000 1.050 112 K CA 0.961 57.377 56.287 0.214 0.000 0.945 112 K CB -0.404 32.163 32.500 0.113 0.000 0.732 112 K HN 0.243 nan 8.250 nan 0.000 0.451 113 L N 2.048 123.337 121.223 0.110 0.000 2.191 113 L HA -0.177 4.163 4.340 0.001 0.000 0.212 113 L C 1.551 178.429 176.870 0.013 0.000 1.103 113 L CA 1.502 56.378 54.840 0.061 0.000 0.769 113 L CB -0.528 41.551 42.059 0.032 0.000 0.908 113 L HN 0.235 nan 8.230 nan 0.000 0.438 114 N N -0.717 117.954 118.700 -0.049 0.000 2.094 114 N HA -0.239 4.501 4.740 0.001 0.000 0.191 114 N C 1.746 177.060 175.510 -0.327 0.000 1.023 114 N CA 1.979 54.872 53.050 -0.262 0.000 0.857 114 N CB -0.333 37.858 38.487 -0.492 0.000 1.013 114 N HN 0.379 nan 8.380 nan 0.000 0.426 115 F N 1.290 121.223 119.950 -0.029 0.000 2.473 115 F HA 0.120 4.647 4.527 0.001 0.000 0.294 115 F C 2.352 178.140 175.800 -0.021 0.000 1.103 115 F CA 0.338 58.321 58.000 -0.029 0.000 1.442 115 F CB -0.007 38.976 39.000 -0.029 0.000 1.097 115 F HN -0.135 nan 8.300 nan 0.000 0.547 116 E N 0.464 120.756 120.200 0.152 0.000 2.112 116 E HA -0.007 4.344 4.350 0.001 0.000 0.190 116 E C 2.287 178.910 176.600 0.039 0.000 0.979 116 E CA 0.900 57.352 56.400 0.088 0.000 0.814 116 E CB -0.334 29.414 29.700 0.081 0.000 0.762 116 E HN 0.406 nan 8.360 nan 0.000 0.460 117 L N -0.584 120.645 121.223 0.009 0.000 2.375 117 L HA 0.157 4.498 4.340 0.001 0.000 0.215 117 L C 1.459 178.307 176.870 -0.036 0.000 1.108 117 L CA 0.550 55.378 54.840 -0.020 0.000 0.830 117 L CB -0.146 41.891 42.059 -0.037 0.000 0.959 117 L HN 0.239 nan 8.230 nan 0.000 0.457 118 G N 1.700 110.472 108.800 -0.047 0.000 2.148 118 G HA2 -0.293 3.667 3.960 0.001 0.000 0.254 118 G HA3 -0.293 3.667 3.960 0.001 0.000 0.254 118 G C 0.216 175.066 174.900 -0.083 0.000 0.981 118 G CA 0.632 45.696 45.100 -0.060 0.000 0.670 118 G HN 0.484 nan 8.290 nan 0.000 0.528 119 I N -2.968 117.544 120.570 -0.098 0.000 2.785 119 I HA 0.751 4.921 4.170 0.001 0.000 0.302 119 I C -2.431 173.613 176.117 -0.122 0.000 1.069 119 I CA -3.403 57.838 61.300 -0.098 0.000 1.045 119 I CB 2.261 40.211 38.000 -0.084 0.000 1.236 119 I HN -0.137 nan 8.210 nan 0.000 0.429 120 P HA 0.048 nan 4.420 nan 0.000 0.263 120 P C -0.561 176.686 177.300 -0.088 0.000 1.195 120 P CA 0.064 63.096 63.100 -0.114 0.000 0.762 120 P CB 0.930 32.579 31.700 -0.084 0.000 0.799 121 V N 5.803 125.663 119.914 -0.090 0.000 2.311 121 V HA 0.191 4.311 4.120 0.001 0.000 0.275 121 V C 0.615 176.683 176.094 -0.043 0.000 1.022 121 V CA -0.713 61.553 62.300 -0.057 0.000 0.830 121 V CB 0.973 32.770 31.823 -0.044 0.000 1.012 121 V HN 0.384 nan 8.190 nan 0.000 0.452 122 I N 4.852 125.393 120.570 -0.049 0.000 2.371 122 I HA 0.217 4.387 4.170 0.001 0.000 0.290 122 I C 0.065 176.092 176.117 -0.151 0.000 1.028 122 I CA -0.393 60.872 61.300 -0.058 0.000 1.345 122 I CB 0.628 38.612 38.000 -0.027 0.000 1.407 122 I HN 0.523 nan 8.210 nan 0.000 0.501 123 F N 5.991 125.765 119.950 -0.294 0.000 2.490 123 F HA 0.394 4.921 4.527 0.001 0.000 0.357 123 F C 1.100 176.391 175.800 -0.848 0.000 1.166 123 F CA -0.257 57.511 58.000 -0.387 0.000 1.116 123 F CB 0.395 39.259 39.000 -0.226 0.000 1.171 123 F HN 0.541 nan 8.300 nan 0.000 0.576 124 G N 5.610 113.586 108.800 -1.373 0.000 4.044 124 G HA2 0.375 4.336 3.960 0.001 0.000 0.297 124 G HA3 0.375 4.336 3.960 0.001 0.000 0.297 124 G C -0.906 173.164 174.900 -1.382 0.000 1.101 124 G CA -0.174 43.645 45.100 -2.135 0.000 0.884 124 G HN 0.419 nan 8.290 nan 0.000 0.538 125 V N 1.608 120.677 119.914 -1.408 0.000 2.394 125 V HA 0.401 4.522 4.120 0.001 0.000 0.282 125 V C 0.111 175.961 176.094 -0.407 0.000 1.031 125 V CA -0.680 61.134 62.300 -0.809 0.000 0.881 125 V CB 1.634 32.985 31.823 -0.786 0.000 0.982 125 V HN 0.173 nan 8.190 nan 0.000 0.451 126 L N 4.886 126.067 121.223 -0.070 0.000 2.292 126 L HA 0.514 4.854 4.340 0.001 0.000 0.284 126 L C 0.476 177.421 176.870 0.125 0.000 1.065 126 L CA -0.189 54.700 54.840 0.082 0.000 0.806 126 L CB 1.750 43.873 42.059 0.107 0.000 1.175 126 L HN 0.814 nan 8.230 nan 0.000 0.431 127 T N -0.793 113.873 114.554 0.186 0.000 3.154 127 T HA 0.441 4.792 4.350 0.001 0.000 0.381 127 T C -0.345 174.567 174.700 0.354 0.000 1.368 127 T CA -0.621 61.663 62.100 0.306 0.000 1.155 127 T CB 0.091 69.082 68.868 0.205 0.000 1.120 127 T HN 0.424 nan 8.240 nan 0.000 0.570 128 C N 2.820 122.288 119.300 0.280 0.000 2.397 128 C HA 0.527 4.988 4.460 0.001 0.000 0.343 128 C C 1.928 176.828 174.990 -0.150 0.000 1.188 128 C CA -0.866 58.196 59.018 0.072 0.000 1.992 128 C CB 0.714 28.471 27.740 0.028 0.000 2.358 128 C HN 0.941 nan 8.230 nan 0.000 0.518 129 L N 1.304 122.430 121.223 -0.161 0.000 2.131 129 L HA 0.060 4.400 4.340 0.001 0.000 0.206 129 L C 1.406 178.157 176.870 -0.198 0.000 1.087 129 L CA 1.207 55.891 54.840 -0.261 0.000 0.767 129 L CB -0.426 41.543 42.059 -0.150 0.000 0.917 129 L HN 0.906 nan 8.230 nan 0.000 0.441 130 T N -5.645 108.842 114.554 -0.112 0.000 2.916 130 T HA 0.276 4.626 4.350 0.001 0.000 0.292 130 T C 0.044 174.715 174.700 -0.048 0.000 1.064 130 T CA -0.709 61.345 62.100 -0.077 0.000 1.011 130 T CB 1.738 70.573 68.868 -0.053 0.000 1.152 130 T HN -0.067 nan 8.240 nan 0.000 0.510 131 D N 0.059 120.439 120.400 -0.032 0.000 2.269 131 D HA -0.048 4.592 4.640 0.001 0.000 0.208 131 D C 1.740 178.034 176.300 -0.010 0.000 0.963 131 D CA 0.520 54.513 54.000 -0.012 0.000 0.864 131 D CB 0.171 40.969 40.800 -0.002 0.000 0.936 131 D HN 0.560 nan 8.370 nan 0.000 0.505 132 E N 0.952 121.142 120.200 -0.016 0.000 2.107 132 E HA -0.162 4.188 4.350 0.001 0.000 0.191 132 E C 1.992 178.580 176.600 -0.019 0.000 0.982 132 E CA 0.750 57.141 56.400 -0.015 0.000 0.809 132 E CB -0.382 29.309 29.700 -0.015 0.000 0.756 132 E HN 0.490 nan 8.360 nan 0.000 0.459 133 Q N 0.565 120.351 119.800 -0.023 0.000 2.119 133 Q HA -0.025 4.315 4.340 0.001 0.000 0.201 133 Q C 2.144 178.118 176.000 -0.042 0.000 0.972 133 Q CA 1.465 57.251 55.803 -0.029 0.000 0.847 133 Q CB -0.165 28.558 28.738 -0.024 0.000 0.903 133 Q HN 0.270 nan 8.270 nan 0.000 0.433 134 A N 0.993 123.797 122.820 -0.026 0.000 1.968 134 A HA -0.184 4.136 4.320 0.001 0.000 0.217 134 A C 1.776 179.342 177.584 -0.030 0.000 1.169 134 A CA 1.140 53.163 52.037 -0.023 0.000 0.638 134 A CB -0.229 18.779 19.000 0.013 0.000 0.812 134 A HN 0.291 nan 8.150 nan 0.000 0.446 135 E N -0.151 120.036 120.200 -0.021 0.000 2.051 135 E HA -0.112 4.238 4.350 0.001 0.000 0.192 135 E C 2.325 178.906 176.600 -0.031 0.000 0.991 135 E CA 0.998 57.387 56.400 -0.018 0.000 0.799 135 E CB -0.262 29.432 29.700 -0.010 0.000 0.748 135 E HN 0.604 nan 8.360 nan 0.000 0.449 136 A N 1.157 123.955 122.820 -0.037 0.000 1.930 136 A HA -0.147 4.174 4.320 0.001 0.000 0.217 136 A C 2.008 179.550 177.584 -0.069 0.000 1.175 136 A CA 1.190 53.203 52.037 -0.039 0.000 0.627 136 A CB -0.309 18.674 19.000 -0.029 0.000 0.815 136 A HN 0.040 nan 8.150 nan 0.000 0.443 137 R N -0.699 119.729 120.500 -0.121 0.000 2.307 137 R HA 0.153 4.494 4.340 0.001 0.000 0.199 137 R C 1.564 177.760 176.300 -0.173 0.000 1.000 137 R CA 0.640 56.598 56.100 -0.237 0.000 1.023 137 R CB -0.136 29.878 30.300 -0.477 0.000 0.908 137 R HN 0.474 nan 8.270 nan 0.000 0.473 138 A N -0.292 122.468 122.820 -0.099 0.000 2.348 138 A HA 0.296 4.617 4.320 0.001 0.000 0.224 138 A C 1.256 178.810 177.584 -0.050 0.000 1.227 138 A CA 0.409 52.403 52.037 -0.072 0.000 0.885 138 A CB 0.173 19.150 19.000 -0.037 0.000 0.933 138 A HN 0.312 nan 8.150 nan 0.000 0.506 139 G N -0.500 108.274 108.800 -0.042 0.000 2.198 139 G HA2 -0.261 3.700 3.960 0.001 0.000 0.260 139 G HA3 -0.261 3.700 3.960 0.001 0.000 0.260 139 G C 0.638 175.532 174.900 -0.011 0.000 1.025 139 G CA 0.583 45.672 45.100 -0.018 0.000 0.769 139 G HN 0.471 nan 8.290 nan 0.000 0.507 140 L N -0.823 120.391 121.223 -0.014 0.000 2.492 140 L HA 0.410 4.750 4.340 0.001 0.000 0.223 140 L C 1.416 178.283 176.870 -0.005 0.000 1.132 140 L CA 0.462 55.297 54.840 -0.009 0.000 0.850 140 L CB 0.281 42.334 42.059 -0.009 0.000 0.966 140 L HN 0.491 nan 8.230 nan 0.000 0.454 141 I N -0.369 120.198 120.570 -0.004 0.000 2.389 141 I HA 0.168 4.338 4.170 0.001 0.000 0.288 141 I C 0.721 176.840 176.117 0.003 0.000 0.999 141 I CA -0.278 61.021 61.300 -0.001 0.000 1.129 141 I CB 0.620 38.619 38.000 -0.002 0.000 1.288 141 I HN 0.172 nan 8.210 nan 0.000 0.444 142 E N 3.909 124.112 120.200 0.004 0.000 3.574 142 E HA -0.303 4.047 4.350 0.001 0.000 0.379 142 E C 0.553 177.159 176.600 0.010 0.000 1.582 142 E CA 1.718 58.121 56.400 0.006 0.000 1.849 142 E CB -0.595 29.109 29.700 0.006 0.000 1.717 142 E HN 0.836 nan 8.360 nan 0.000 0.433 143 G N 1.248 110.055 108.800 0.012 0.000 4.699 143 G HA2 0.307 4.268 3.960 0.001 0.000 0.308 143 G HA3 0.307 4.268 3.960 0.001 0.000 0.308 143 G C -0.602 174.312 174.900 0.024 0.000 1.399 143 G CA -0.235 44.875 45.100 0.018 0.000 1.221 143 G HN 0.067 nan 8.290 nan 0.000 0.596 144 K N 1.486 121.901 120.400 0.025 0.000 2.307 144 K HA 0.558 4.879 4.320 0.001 0.000 0.263 144 K C 0.956 177.580 176.600 0.041 0.000 0.973 144 K CA -0.554 55.750 56.287 0.029 0.000 0.846 144 K CB 0.865 33.375 32.500 0.017 0.000 1.100 144 K HN 0.295 nan 8.250 nan 0.000 0.438 145 M N 1.382 121.023 119.600 0.069 0.000 7.319 145 M HA -0.378 4.102 4.480 0.001 0.000 0.311 145 M C -0.085 176.324 176.300 0.182 0.000 0.480 145 M CA 1.736 57.107 55.300 0.119 0.000 1.311 145 M CB -1.295 31.328 32.600 0.038 0.000 0.421 145 M HN 0.969 nan 8.290 nan 0.000 0.799 146 H N -0.583 118.505 119.070 0.031 0.000 2.987 146 H HA 0.376 4.933 4.556 0.001 0.000 0.316 146 H C -1.424 173.916 175.328 0.019 0.000 1.380 146 H CA -0.924 55.119 56.048 -0.009 0.000 1.160 146 H CB 0.623 30.345 29.762 -0.068 0.000 1.865 146 H HN 0.636 nan 8.280 nan 0.000 0.521 147 N N 1.186 119.899 118.700 0.022 0.000 2.406 147 N HA -0.006 4.734 4.740 0.001 0.000 0.265 147 N C 0.751 176.176 175.510 -0.142 0.000 1.203 147 N CA 0.293 53.305 53.050 -0.064 0.000 0.945 147 N CB -0.210 38.249 38.487 -0.047 0.000 1.165 147 N HN 0.551 nan 8.380 nan 0.000 0.485 148 H N 2.112 120.885 119.070 -0.497 0.000 2.518 148 H HA -0.086 4.470 4.556 0.001 0.000 0.289 148 H C 1.525 176.027 175.328 -1.376 0.000 1.051 148 H CA 0.922 56.485 56.048 -0.809 0.000 1.280 148 H CB 0.376 29.642 29.762 -0.827 0.000 1.380 148 H HN 0.692 nan 8.280 nan 0.000 0.566 149 G N 0.992 109.283 108.800 -0.848 0.000 2.442 149 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 149 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 149 G C 1.501 176.284 174.900 -0.195 0.000 1.141 149 G CA 0.509 45.323 45.100 -0.475 0.000 0.763 149 G HN 0.452 nan 8.290 nan 0.000 0.554 150 E N 0.596 120.702 120.200 -0.156 0.000 2.110 150 E HA -0.122 4.229 4.350 0.001 0.000 0.193 150 E C 2.113 178.703 176.600 -0.018 0.000 0.988 150 E CA 1.095 57.476 56.400 -0.031 0.000 0.804 150 E CB -0.082 29.613 29.700 -0.009 0.000 0.745 150 E HN 0.321 nan 8.360 nan 0.000 0.458 151 D N -0.055 120.263 120.400 -0.137 0.000 2.144 151 D HA -0.169 4.471 4.640 0.001 0.000 0.199 151 D C 1.651 178.007 176.300 0.094 0.000 0.984 151 D CA 0.819 54.777 54.000 -0.070 0.000 0.834 151 D CB -0.278 40.428 40.800 -0.158 0.000 0.955 151 D HN 0.333 nan 8.370 nan 0.000 0.465 152 W N 1.247 122.584 121.300 0.063 0.000 2.409 152 W HA 0.167 4.828 4.660 0.001 0.000 0.299 152 W C 2.512 179.039 176.519 0.013 0.000 1.203 152 W CA 0.701 58.071 57.345 0.041 0.000 1.298 152 W CB -1.460 28.030 29.460 0.051 0.000 1.127 152 W HN 0.013 nan 8.180 nan 0.000 0.528 153 G N 0.781 109.721 108.800 0.234 0.000 2.446 153 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 153 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 153 G C 1.822 176.743 174.900 0.035 0.000 1.168 153 G CA 2.107 47.292 45.100 0.141 0.000 0.771 153 G HN 0.240 nan 8.290 nan 0.000 0.551 154 A N 1.150 123.996 122.820 0.044 0.000 1.902 154 A HA 0.243 4.563 4.320 0.001 0.000 0.217 154 A C 2.827 180.245 177.584 -0.276 0.000 1.181 154 A CA 2.344 54.290 52.037 -0.151 0.000 0.623 154 A CB -0.812 18.255 19.000 0.112 0.000 0.818 154 A HN 0.834 nan 8.150 nan 0.000 0.443 155 A N -0.166 122.605 122.820 -0.083 0.000 1.902 155 A HA 0.157 4.477 4.320 0.001 0.000 0.217 155 A C 2.497 180.000 177.584 -0.135 0.000 1.181 155 A CA 2.076 54.063 52.037 -0.083 0.000 0.623 155 A CB -0.990 18.048 19.000 0.064 0.000 0.818 155 A HN 1.072 nan 8.150 nan 0.000 0.443 156 A N -0.571 122.196 122.820 -0.088 0.000 1.933 156 A HA 0.009 4.330 4.320 0.001 0.000 0.218 156 A C 2.216 179.700 177.584 -0.167 0.000 1.175 156 A CA 1.801 53.783 52.037 -0.091 0.000 0.628 156 A CB -0.838 18.145 19.000 -0.029 0.000 0.814 156 A HN 0.391 nan 8.150 nan 0.000 0.444 157 V N -0.083 119.664 119.914 -0.277 0.000 2.358 157 V HA -0.247 3.873 4.120 0.001 0.000 0.246 157 V C 2.512 178.352 176.094 -0.425 0.000 1.047 157 V CA 2.262 64.353 62.300 -0.350 0.000 1.035 157 V CB -0.705 30.764 31.823 -0.590 0.000 0.658 157 V HN 0.800 nan 8.190 nan 0.000 0.452 158 E N -0.202 119.617 120.200 -0.634 0.000 2.047 158 E HA -0.224 4.127 4.350 0.001 0.000 0.191 158 E C 2.257 178.591 176.600 -0.443 0.000 0.987 158 E CA 1.347 57.213 56.400 -0.890 0.000 0.799 158 E CB -0.091 28.990 29.700 -1.031 0.000 0.752 158 E HN 0.332 nan 8.360 nan 0.000 0.449 159 M N 0.138 119.591 119.600 -0.244 0.000 2.374 159 M HA -0.028 4.452 4.480 0.001 0.000 0.264 159 M C 2.027 178.320 176.300 -0.012 0.000 1.067 159 M CA 1.087 56.352 55.300 -0.058 0.000 1.103 159 M CB -0.511 32.063 32.600 -0.043 0.000 1.402 159 M HN 0.243 nan 8.290 nan 0.000 0.444 160 A N -0.545 122.229 122.820 -0.076 0.000 2.275 160 A HA 0.087 4.408 4.320 0.001 0.000 0.212 160 A C 1.908 179.478 177.584 -0.024 0.000 1.201 160 A CA 1.245 53.257 52.037 -0.041 0.000 0.843 160 A CB -0.448 18.517 19.000 -0.058 0.000 0.873 160 A HN 0.533 nan 8.150 nan 0.000 0.492 161 T N -2.483 112.042 114.554 -0.049 0.000 3.115 161 T HA 0.040 4.391 4.350 0.001 0.000 0.256 161 T C 1.611 176.291 174.700 -0.035 0.000 0.970 161 T CA 0.591 62.680 62.100 -0.019 0.000 1.010 161 T CB -0.436 68.437 68.868 0.008 0.000 1.151 161 T HN 0.436 nan 8.240 nan 0.000 0.479 162 K N 0.905 121.218 120.400 -0.144 0.000 2.504 162 K HA 0.196 4.516 4.320 0.001 0.000 0.195 162 K C 0.726 177.032 176.600 -0.491 0.000 1.036 162 K CA 0.906 57.020 56.287 -0.288 0.000 0.984 162 K CB -0.592 31.689 32.500 -0.366 0.000 0.788 162 K HN 0.439 nan 8.250 nan 0.000 0.488 163 F N 0.565 120.519 119.950 0.006 0.000 2.661 163 F HA 0.292 4.819 4.527 0.001 0.000 0.306 163 F C 0.161 175.960 175.800 -0.001 0.000 1.094 163 F CA -1.233 56.768 58.000 0.001 0.000 1.254 163 F CB 0.048 39.039 39.000 -0.015 0.000 1.040 163 F HN -0.094 nan 8.300 nan 0.000 0.562 164 N N 0.000 118.767 118.700 0.112 0.000 1.763 164 N HA 0.000 4.740 4.740 0.001 0.000 0.220 164 N CA 0.000 53.093 53.050 0.072 0.000 0.885 164 N CB 0.000 38.512 38.487 0.042 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667