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 2ou3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDIKKLGSSW IINWFFGFNQ IPTNEDSSIY XKSVLTCAKA DGVISPEEKD DATA SEQUENCE WALGFCASWG VADWVIEDLK TYEADEALEE VIARSPQVSX AQRDILLSAI DATA SEQUENCE WVSAADGELH EKEKAKIRKX ATILGIKEEI VDQLEQLYYY EAALRQKRLN DATA SEQUENCE LLYPQKSPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.021 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 D N 1.056 121.466 120.400 0.018 0.000 2.144 3 D HA 0.002 4.642 4.640 0.000 0.000 0.199 3 D C 1.695 178.008 176.300 0.020 0.000 0.984 3 D CA 1.549 55.561 54.000 0.020 0.000 0.834 3 D CB -0.351 40.458 40.800 0.016 0.000 0.955 3 D HN 0.577 nan 8.370 nan 0.000 0.465 4 I N 0.406 120.984 120.570 0.013 0.000 2.286 4 I HA -0.241 3.929 4.170 0.000 0.000 0.245 4 I C 2.492 178.618 176.117 0.015 0.000 1.104 4 I CA 0.739 62.044 61.300 0.008 0.000 1.397 4 I CB -0.107 37.892 38.000 -0.003 0.000 1.072 4 I HN -0.090 nan 8.210 nan 0.000 0.417 5 K N 1.305 121.716 120.400 0.019 0.000 2.032 5 K HA -0.216 4.104 4.320 0.000 0.000 0.209 5 K C 2.048 178.676 176.600 0.047 0.000 1.048 5 K CA 1.724 58.028 56.287 0.029 0.000 0.927 5 K CB -0.397 32.120 32.500 0.027 0.000 0.712 5 K HN 0.361 nan 8.250 nan 0.000 0.441 6 K N -0.073 120.355 120.400 0.046 0.000 2.147 6 K HA -0.081 4.239 4.320 0.000 0.000 0.205 6 K C 2.166 178.811 176.600 0.075 0.000 1.049 6 K CA 1.484 57.806 56.287 0.058 0.000 0.936 6 K CB -0.349 32.179 32.500 0.047 0.000 0.722 6 K HN 0.142 nan 8.250 nan 0.000 0.446 7 L N 0.661 121.922 121.223 0.063 0.000 1.989 7 L HA -0.124 4.216 4.340 0.000 0.000 0.211 7 L C 2.154 179.093 176.870 0.115 0.000 1.071 7 L CA 2.140 57.027 54.840 0.078 0.000 0.749 7 L CB -1.001 41.082 42.059 0.040 0.000 0.890 7 L HN 0.209 nan 8.230 nan 0.000 0.431 8 G N -2.140 106.709 108.800 0.082 0.000 2.402 8 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 8 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 8 G C 1.592 176.607 174.900 0.192 0.000 1.162 8 G CA 0.799 45.960 45.100 0.101 0.000 0.777 8 G HN 0.461 nan 8.290 nan 0.000 0.539 9 S N 0.903 116.698 115.700 0.157 0.000 2.368 9 S HA -0.087 4.383 4.470 0.000 0.000 0.224 9 S C 2.762 177.473 174.600 0.186 0.000 1.029 9 S CA 1.356 59.663 58.200 0.179 0.000 0.988 9 S CB -0.233 63.047 63.200 0.134 0.000 0.838 9 S HN 0.364 nan 8.310 nan 0.000 0.462 10 S N 0.272 116.070 115.700 0.163 0.000 2.368 10 S HA -0.147 4.323 4.470 0.000 0.000 0.225 10 S C 1.340 176.042 174.600 0.171 0.000 1.030 10 S CA 1.226 59.511 58.200 0.143 0.000 0.999 10 S CB -0.394 62.879 63.200 0.121 0.000 0.844 10 S HN 0.737 nan 8.310 nan 0.000 0.459 11 W N 1.762 123.095 121.300 0.056 0.000 2.354 11 W HA -0.008 4.652 4.660 0.000 0.000 0.315 11 W C 2.001 178.569 176.519 0.081 0.000 1.206 11 W CA 1.027 58.403 57.345 0.051 0.000 1.290 11 W CB -0.360 29.106 29.460 0.009 0.000 1.152 11 W HN 0.214 nan 8.180 nan 0.000 0.489 12 I N 0.124 120.983 120.570 0.481 0.000 2.315 12 I HA -0.293 3.877 4.170 0.000 0.000 0.248 12 I C 2.048 178.301 176.117 0.226 0.000 1.117 12 I CA 1.097 62.647 61.300 0.416 0.000 1.404 12 I CB -0.358 37.959 38.000 0.527 0.000 1.071 12 I HN -0.033 nan 8.210 nan 0.000 0.419 13 I N 1.025 121.691 120.570 0.161 0.000 2.226 13 I HA -0.319 3.851 4.170 0.000 0.000 0.245 13 I C 2.350 178.456 176.117 -0.018 0.000 1.100 13 I CA 1.477 62.826 61.300 0.081 0.000 1.374 13 I CB -1.695 36.348 38.000 0.072 0.000 1.057 13 I HN 0.464 nan 8.210 nan 0.000 0.413 14 N N 0.528 119.191 118.700 -0.061 0.000 2.120 14 N HA -0.253 4.487 4.740 0.000 0.000 0.188 14 N C 2.056 177.369 175.510 -0.328 0.000 1.024 14 N CA 1.243 54.195 53.050 -0.164 0.000 0.852 14 N CB -0.212 38.180 38.487 -0.158 0.000 1.003 14 N HN 0.506 nan 8.380 nan 0.000 0.424 15 W N 0.747 121.653 121.300 -0.656 0.000 2.333 15 W HA -0.213 4.447 4.660 0.000 0.000 0.316 15 W C 1.220 177.315 176.519 -0.706 0.000 1.215 15 W CA 0.937 57.774 57.345 -0.846 0.000 1.278 15 W CB -0.547 28.179 29.460 -1.224 0.000 1.154 15 W HN 0.040 nan 8.180 nan 0.000 0.486 16 F N -1.068 118.540 119.950 -0.570 0.000 2.335 16 F HA 0.012 4.539 4.527 -0.000 0.000 0.296 16 F C 1.737 176.811 175.800 -1.210 0.000 1.091 16 F CA 1.198 58.628 58.000 -0.951 0.000 1.399 16 F CB -0.950 37.361 39.000 -1.148 0.000 1.067 16 F HN -0.251 nan 8.300 nan 0.000 0.520 17 F N -1.534 118.166 119.950 -0.417 0.000 2.746 17 F HA 0.421 4.948 4.527 0.000 0.000 0.313 17 F C 1.876 177.254 175.800 -0.704 0.000 1.095 17 F CA 0.233 57.761 58.000 -0.787 0.000 1.224 17 F CB -0.142 37.886 39.000 -1.620 0.000 1.060 17 F HN -0.037 nan 8.300 nan 0.000 0.584 18 G N 0.296 108.894 108.800 -0.336 0.000 2.179 18 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 18 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 18 G C 0.153 175.096 174.900 0.071 0.000 0.977 18 G CA -0.365 44.649 45.100 -0.144 0.000 0.641 18 G HN 0.076 nan 8.290 nan 0.000 0.533 19 F N 0.864 120.793 119.950 -0.036 0.000 2.471 19 F HA 0.365 4.893 4.527 0.000 0.000 0.353 19 F C 1.395 177.164 175.800 -0.053 0.000 1.113 19 F CA -0.770 57.200 58.000 -0.050 0.000 1.262 19 F CB 0.516 39.474 39.000 -0.071 0.000 1.146 19 F HN 0.053 nan 8.300 nan 0.000 0.578 20 N N 0.464 119.246 118.700 0.137 0.000 2.270 20 N HA 0.033 4.773 4.740 0.000 0.000 0.198 20 N C -0.234 175.299 175.510 0.038 0.000 1.117 20 N CA -0.059 53.026 53.050 0.059 0.000 0.845 20 N CB 0.484 38.986 38.487 0.026 0.000 0.980 20 N HN 0.551 nan 8.380 nan 0.000 0.486 21 Q N 0.777 120.598 119.800 0.036 0.000 2.379 21 Q HA 0.382 4.723 4.340 0.000 0.000 0.278 21 Q C -1.398 174.614 176.000 0.020 0.000 1.068 21 Q CA -0.686 55.118 55.803 0.002 0.000 0.816 21 Q CB 1.899 30.604 28.738 -0.056 0.000 1.387 21 Q HN 0.110 nan 8.270 nan 0.000 0.413 22 I N 4.494 125.077 120.570 0.022 0.000 2.471 22 I HA 0.216 4.386 4.170 0.000 0.000 0.286 22 I C -1.904 174.200 176.117 -0.022 0.000 1.079 22 I CA -1.687 59.629 61.300 0.026 0.000 1.398 22 I CB 0.635 38.660 38.000 0.042 0.000 1.403 22 I HN 0.481 nan 8.210 nan 0.000 0.530 23 P HA 0.047 nan 4.420 nan 0.000 0.269 23 P C -0.208 177.069 177.300 -0.039 0.000 1.215 23 P CA -0.362 62.679 63.100 -0.098 0.000 0.780 23 P CB 0.243 31.847 31.700 -0.160 0.000 0.898 24 T N -0.829 113.708 114.554 -0.027 0.000 2.903 24 T HA 0.014 4.364 4.350 0.000 0.000 0.314 24 T C 1.265 175.990 174.700 0.043 0.000 1.078 24 T CA -0.357 61.757 62.100 0.024 0.000 1.114 24 T CB 0.182 69.073 68.868 0.037 0.000 0.987 24 T HN 0.241 nan 8.240 nan 0.000 0.548 25 N N 1.025 119.775 118.700 0.084 0.000 2.149 25 N HA -0.159 4.581 4.740 0.000 0.000 0.188 25 N C 1.785 177.357 175.510 0.104 0.000 1.019 25 N CA 1.680 54.754 53.050 0.040 0.000 0.857 25 N CB -0.380 38.153 38.487 0.076 0.000 0.997 25 N HN 0.915 nan 8.380 nan 0.000 0.426 26 E N 1.071 121.431 120.200 0.267 0.000 2.077 26 E HA -0.152 4.198 4.350 0.000 0.000 0.193 26 E C 1.099 177.782 176.600 0.139 0.000 0.989 26 E CA 1.297 57.870 56.400 0.289 0.000 0.800 26 E CB 0.019 29.854 29.700 0.226 0.000 0.746 26 E HN 0.144 nan 8.360 nan 0.000 0.452 27 D N -0.388 120.056 120.400 0.074 0.000 2.117 27 D HA -0.086 4.554 4.640 0.000 0.000 0.198 27 D C 2.014 178.344 176.300 0.051 0.000 0.982 27 D CA 1.167 55.188 54.000 0.036 0.000 0.828 27 D CB -0.293 40.489 40.800 -0.029 0.000 0.967 27 D HN 0.102 nan 8.370 nan 0.000 0.464 28 S N -0.156 115.566 115.700 0.037 0.000 2.370 28 S HA -0.172 4.298 4.470 0.000 0.000 0.226 28 S C 2.034 176.714 174.600 0.133 0.000 1.033 28 S CA 1.263 59.538 58.200 0.124 0.000 1.011 28 S CB -0.278 63.022 63.200 0.165 0.000 0.852 28 S HN 0.214 nan 8.310 nan 0.000 0.457 29 S N 1.244 116.948 115.700 0.006 0.000 2.353 29 S HA -0.066 4.404 4.470 0.000 0.000 0.222 29 S C 1.813 176.411 174.600 -0.003 0.000 1.035 29 S CA 1.222 59.397 58.200 -0.042 0.000 1.025 29 S CB -0.485 62.716 63.200 0.001 0.000 0.902 29 S HN 0.463 nan 8.310 nan 0.000 0.440 30 I N 0.054 120.655 120.570 0.051 0.000 2.226 30 I HA -0.109 4.061 4.170 0.000 0.000 0.245 30 I C 1.636 177.792 176.117 0.064 0.000 1.100 30 I CA 0.875 62.198 61.300 0.039 0.000 1.374 30 I CB -0.492 37.545 38.000 0.062 0.000 1.057 30 I HN 0.410 nan 8.210 nan 0.000 0.413 34 S N 1.297 116.965 115.700 -0.053 0.000 2.368 34 S HA -0.099 4.371 4.470 0.000 0.000 0.225 34 S C 1.885 176.449 174.600 -0.059 0.000 1.030 34 S CA 1.544 59.719 58.200 -0.041 0.000 0.999 34 S CB -0.061 63.091 63.200 -0.080 0.000 0.844 34 S HN 0.064 nan 8.310 nan 0.000 0.459 35 V N 2.218 122.048 119.914 -0.141 0.000 2.295 35 V HA -0.154 3.966 4.120 0.000 0.000 0.246 35 V C 2.189 178.294 176.094 0.019 0.000 1.049 35 V CA 1.548 63.794 62.300 -0.090 0.000 1.024 35 V CB -0.713 31.042 31.823 -0.114 0.000 0.648 35 V HN 0.413 nan 8.190 nan 0.000 0.447 36 L N -0.448 120.809 121.223 0.057 0.000 2.046 36 L HA -0.170 4.170 4.340 0.000 0.000 0.208 36 L C 2.632 179.563 176.870 0.102 0.000 1.077 36 L CA 1.951 56.855 54.840 0.108 0.000 0.747 36 L CB -1.090 41.075 42.059 0.176 0.000 0.896 36 L HN 0.358 nan 8.230 nan 0.000 0.432 37 T N -1.103 113.522 114.554 0.119 0.000 2.720 37 T HA -0.228 4.122 4.350 0.000 0.000 0.268 37 T C 2.062 176.789 174.700 0.044 0.000 1.037 37 T CA 1.599 63.753 62.100 0.089 0.000 1.144 37 T CB -0.488 68.439 68.868 0.099 0.000 0.864 37 T HN 0.376 nan 8.240 nan 0.000 0.444 38 C N 1.429 120.748 119.300 0.031 0.000 2.432 38 C HA 0.063 4.523 4.460 0.000 0.000 0.277 38 C C 3.267 178.262 174.990 0.008 0.000 1.249 38 C CA 0.498 59.524 59.018 0.015 0.000 1.725 38 C CB -1.408 26.336 27.740 0.006 0.000 2.028 38 C HN 0.674 nan 8.230 nan 0.000 0.477 39 A N -0.040 122.788 122.820 0.014 0.000 1.902 39 A HA -0.232 4.088 4.320 0.000 0.000 0.217 39 A C 2.235 179.818 177.584 -0.001 0.000 1.181 39 A CA 2.021 54.058 52.037 0.000 0.000 0.623 39 A CB -0.593 18.417 19.000 0.017 0.000 0.818 39 A HN 0.685 nan 8.150 nan 0.000 0.443 40 K N -1.166 119.243 120.400 0.015 0.000 2.057 40 K HA 0.089 4.409 4.320 0.000 0.000 0.206 40 K C 1.395 177.995 176.600 0.000 0.000 1.050 40 K CA 1.139 57.431 56.287 0.008 0.000 0.935 40 K CB -0.401 32.108 32.500 0.015 0.000 0.715 40 K HN 0.660 nan 8.250 nan 0.000 0.439 41 A N 0.327 123.149 122.820 0.004 0.000 5.236 41 A HA -0.463 3.857 4.320 0.000 0.000 0.326 41 A C 1.582 179.165 177.584 -0.002 0.000 1.825 41 A CA 3.034 55.071 52.037 0.001 0.000 0.710 41 A CB -2.328 16.668 19.000 -0.006 0.000 1.383 41 A HN 0.582 nan 8.150 nan 0.000 0.386 42 D N -1.176 119.220 120.400 -0.005 0.000 2.110 42 D HA 0.363 5.003 4.640 0.000 0.000 0.202 42 D C 2.280 178.576 176.300 -0.008 0.000 0.975 42 D CA 2.517 56.514 54.000 -0.006 0.000 0.839 42 D CB -0.922 nan 40.800 nan 0.000 0.996 42 D HN 1.571 nan 8.370 nan 0.000 0.464 43 G N -0.989 107.806 108.800 -0.009 0.000 3.152 43 G HA2 0.515 4.475 3.960 0.000 0.000 0.157 43 G HA3 0.515 4.475 3.960 0.000 0.000 0.157 43 G C 0.659 175.553 174.900 -0.010 0.000 1.786 43 G CA 1.148 46.242 45.100 -0.010 0.000 1.055 43 G HN 1.217 nan 8.290 nan 0.000 0.528 44 V N -0.685 119.224 119.914 -0.009 0.000 3.158 44 V HA 0.790 4.910 4.120 0.000 0.000 0.315 44 V C -0.680 175.413 176.094 -0.002 0.000 1.148 44 V CA -1.288 61.008 62.300 -0.006 0.000 1.042 44 V CB 2.031 33.851 31.823 -0.005 0.000 1.101 44 V HN 0.695 nan 8.190 nan 0.000 0.448 45 I N 1.577 122.150 120.570 0.005 0.000 2.466 45 I HA 0.618 4.788 4.170 0.000 0.000 0.289 45 I C 0.534 176.661 176.117 0.017 0.000 1.026 45 I CA -0.517 60.791 61.300 0.013 0.000 1.078 45 I CB 1.908 39.926 38.000 0.030 0.000 1.249 45 I HN 0.868 nan 8.210 nan 0.000 0.429 46 S N 6.611 122.320 115.700 0.015 0.000 2.593 46 S HA 0.403 4.873 4.470 0.000 0.000 0.269 46 S C -1.920 172.701 174.600 0.035 0.000 1.334 46 S CA -0.847 57.364 58.200 0.019 0.000 1.015 46 S CB 0.913 64.121 63.200 0.013 0.000 0.912 46 S HN 0.528 nan 8.310 nan 0.000 0.541 47 P HA -0.174 nan 4.420 nan 0.000 0.216 47 P C 1.445 178.782 177.300 0.062 0.000 1.157 47 P CA 1.583 64.710 63.100 0.045 0.000 0.880 47 P CB 0.016 31.737 31.700 0.036 0.000 0.791 48 E N -0.175 120.061 120.200 0.060 0.000 2.077 48 E HA -0.225 4.126 4.350 0.000 0.000 0.193 48 E C 1.874 178.544 176.600 0.116 0.000 0.989 48 E CA 1.150 57.599 56.400 0.083 0.000 0.800 48 E CB -0.213 29.524 29.700 0.062 0.000 0.746 48 E HN 0.276 nan 8.360 nan 0.000 0.452 49 E N 0.381 120.629 120.200 0.080 0.000 2.051 49 E HA -0.205 4.145 4.350 0.000 0.000 0.192 49 E C 2.095 178.791 176.600 0.161 0.000 0.991 49 E CA 1.111 57.564 56.400 0.088 0.000 0.799 49 E CB -0.031 29.687 29.700 0.030 0.000 0.748 49 E HN 0.096 nan 8.360 nan 0.000 0.449 50 K N 0.728 121.200 120.400 0.121 0.000 2.097 50 K HA -0.186 4.134 4.320 0.000 0.000 0.206 50 K C 1.490 178.170 176.600 0.134 0.000 1.049 50 K CA 1.646 58.007 56.287 0.124 0.000 0.933 50 K CB 0.131 32.683 32.500 0.087 0.000 0.717 50 K HN -0.008 nan 8.250 nan 0.000 0.442 51 D N -0.238 120.240 120.400 0.129 0.000 2.117 51 D HA -0.191 4.449 4.640 0.000 0.000 0.197 51 D C 1.397 177.785 176.300 0.145 0.000 0.987 51 D CA 0.923 54.988 54.000 0.109 0.000 0.829 51 D CB -0.333 40.523 40.800 0.095 0.000 0.961 51 D HN 0.381 nan 8.370 nan 0.000 0.460 52 W N 1.763 123.080 121.300 0.029 0.000 2.358 52 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 52 W C 2.417 178.970 176.519 0.057 0.000 1.208 52 W CA 2.326 59.693 57.345 0.037 0.000 1.274 52 W CB -0.173 29.316 29.460 0.047 0.000 1.138 52 W HN -0.032 nan 8.180 nan 0.000 0.515 53 A N 0.029 123.097 122.820 0.414 0.000 1.877 53 A HA -0.192 4.128 4.320 0.000 0.000 0.216 53 A C 2.033 179.635 177.584 0.031 0.000 1.186 53 A CA 1.806 54.031 52.037 0.312 0.000 0.620 53 A CB -1.094 18.075 19.000 0.282 0.000 0.822 53 A HN 0.367 nan 8.150 nan 0.000 0.443 54 L N -0.819 120.395 121.223 -0.014 0.000 2.083 54 L HA -0.119 4.221 4.340 0.000 0.000 0.209 54 L C 2.808 179.549 176.870 -0.216 0.000 1.083 54 L CA 1.062 55.831 54.840 -0.119 0.000 0.752 54 L CB -0.775 41.246 42.059 -0.063 0.000 0.899 54 L HN 0.512 nan 8.230 nan 0.000 0.433 55 G N -0.445 108.236 108.800 -0.198 0.000 2.402 55 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 55 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 55 G C 1.452 176.142 174.900 -0.350 0.000 1.162 55 G CA 0.300 45.245 45.100 -0.257 0.000 0.777 55 G HN 0.245 nan 8.290 nan 0.000 0.539 56 F N 1.299 120.853 119.950 -0.660 0.000 2.102 56 F HA -0.087 4.441 4.527 0.000 0.000 0.298 56 F C 2.615 177.802 175.800 -1.022 0.000 1.105 56 F CA 0.908 58.459 58.000 -0.747 0.000 1.239 56 F CB -0.939 37.600 39.000 -0.768 0.000 0.991 56 F HN 0.246 nan 8.300 nan 0.000 0.474 57 C N 0.663 119.287 119.300 -1.126 0.000 2.446 57 C HA 0.014 4.474 4.460 0.000 0.000 0.277 57 C C 3.084 177.347 174.990 -1.212 0.000 1.275 57 C CA 1.461 59.417 59.018 -1.769 0.000 1.727 57 C CB -1.816 25.353 27.740 -0.952 0.000 2.010 57 C HN 0.579 nan 8.230 nan 0.000 0.486 58 A N 0.823 123.246 122.820 -0.662 0.000 1.940 58 A HA -0.151 4.169 4.320 0.000 0.000 0.219 58 A C 2.374 179.766 177.584 -0.321 0.000 1.176 58 A CA 2.468 54.268 52.037 -0.395 0.000 0.631 58 A CB -1.124 17.721 19.000 -0.258 0.000 0.814 58 A HN 0.953 nan 8.150 nan 0.000 0.446 59 S N -1.157 114.326 115.700 -0.362 0.000 2.419 59 S HA -0.178 4.292 4.470 0.000 0.000 0.233 59 S C 1.488 176.126 174.600 0.063 0.000 1.016 59 S CA 1.152 59.283 58.200 -0.115 0.000 0.974 59 S CB -0.717 62.481 63.200 -0.004 0.000 0.786 59 S HN 0.711 nan 8.310 nan 0.000 0.492 60 W N 1.843 123.117 121.300 -0.044 0.000 2.825 60 W HA 0.431 5.091 4.660 0.000 0.000 0.243 60 W C 1.792 178.304 176.519 -0.011 0.000 1.293 60 W CA -0.118 57.225 57.345 -0.003 0.000 1.403 60 W CB -1.799 27.628 29.460 -0.055 0.000 1.134 60 W HN 0.575 nan 8.180 nan 0.000 0.666 61 G N 0.608 109.472 108.800 0.106 0.000 2.137 61 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 61 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 61 G C 0.259 175.169 174.900 0.016 0.000 1.002 61 G CA 0.065 45.193 45.100 0.047 0.000 0.702 61 G HN 0.356 nan 8.290 nan 0.000 0.515 62 V N -1.559 118.345 119.914 -0.016 0.000 3.061 62 V HA 0.562 4.682 4.120 0.000 0.000 0.306 62 V C 1.261 177.265 176.094 -0.151 0.000 1.118 62 V CA -0.064 62.178 62.300 -0.097 0.000 1.231 62 V CB 0.282 31.993 31.823 -0.186 0.000 0.956 62 V HN 2.026 nan 8.190 nan 0.000 0.499 63 A N 2.623 125.329 122.820 -0.190 0.000 2.555 63 A HA 0.116 4.437 4.320 0.000 0.000 0.233 63 A C 1.087 178.527 177.584 -0.241 0.000 1.060 63 A CA 0.481 52.422 52.037 -0.160 0.000 0.759 63 A CB -0.312 18.648 19.000 -0.068 0.000 0.995 63 A HN 1.034 nan 8.150 nan 0.000 0.506 64 D N 1.106 121.457 120.400 -0.082 0.000 2.158 64 D HA -0.202 4.438 4.640 0.000 0.000 0.197 64 D C 1.873 178.159 176.300 -0.022 0.000 0.995 64 D CA 1.918 55.886 54.000 -0.052 0.000 0.846 64 D CB -0.314 40.497 40.800 0.018 0.000 0.941 64 D HN 0.903 nan 8.370 nan 0.000 0.456 65 W N 1.243 122.538 121.300 -0.010 0.000 2.325 65 W HA -0.216 4.444 4.660 0.000 0.000 0.299 65 W C 1.383 177.894 176.519 -0.014 0.000 1.215 65 W CA 0.578 57.919 57.345 -0.008 0.000 1.244 65 W CB -1.096 28.362 29.460 -0.003 0.000 1.140 65 W HN -0.149 nan 8.180 nan 0.000 0.523 66 V N 2.213 121.654 119.914 -0.788 0.000 2.295 66 V HA -0.329 3.791 4.120 0.000 0.000 0.246 66 V C 2.652 178.552 176.094 -0.323 0.000 1.049 66 V CA 1.932 63.714 62.300 -0.864 0.000 1.024 66 V CB -0.825 30.419 31.823 -0.964 0.000 0.648 66 V HN 0.068 nan 8.190 nan 0.000 0.447 67 I N -0.262 120.162 120.570 -0.244 0.000 2.286 67 I HA -0.100 4.071 4.170 0.000 0.000 0.245 67 I C 2.611 178.698 176.117 -0.050 0.000 1.104 67 I CA 1.233 62.445 61.300 -0.147 0.000 1.397 67 I CB -1.337 36.575 38.000 -0.147 0.000 1.072 67 I HN 0.358 nan 8.210 nan 0.000 0.417 68 E N 0.666 120.864 120.200 -0.004 0.000 2.085 68 E HA -0.278 4.072 4.350 0.000 0.000 0.194 68 E C 1.771 178.420 176.600 0.083 0.000 0.994 68 E CA 1.674 58.103 56.400 0.049 0.000 0.801 68 E CB -0.342 29.407 29.700 0.081 0.000 0.743 68 E HN 0.563 nan 8.360 nan 0.000 0.453 69 D N 0.139 120.612 120.400 0.122 0.000 2.183 69 D HA -0.064 4.576 4.640 0.000 0.000 0.203 69 D C 2.115 178.486 176.300 0.118 0.000 0.969 69 D CA 0.478 54.575 54.000 0.161 0.000 0.842 69 D CB 0.038 41.014 40.800 0.293 0.000 0.957 69 D HN 0.044 nan 8.370 nan 0.000 0.484 70 L N 0.181 121.430 121.223 0.043 0.000 2.093 70 L HA -0.111 4.229 4.340 0.000 0.000 0.208 70 L C 2.462 179.394 176.870 0.104 0.000 1.085 70 L CA 0.932 55.798 54.840 0.043 0.000 0.755 70 L CB -0.344 41.692 42.059 -0.039 0.000 0.904 70 L HN 0.031 nan 8.230 nan 0.000 0.435 71 K N -0.270 120.170 120.400 0.067 0.000 2.063 71 K HA -0.183 4.138 4.320 0.000 0.000 0.208 71 K C 1.939 178.591 176.600 0.087 0.000 1.048 71 K CA 2.030 58.355 56.287 0.065 0.000 0.928 71 K CB -0.302 32.223 32.500 0.041 0.000 0.713 71 K HN 0.470 nan 8.250 nan 0.000 0.442 72 T N -2.659 111.959 114.554 0.107 0.000 3.107 72 T HA -0.031 4.319 4.350 0.000 0.000 0.249 72 T C 0.401 175.185 174.700 0.139 0.000 1.096 72 T CA -0.366 61.795 62.100 0.102 0.000 1.012 72 T CB -0.252 68.671 68.868 0.091 0.000 0.977 72 T HN 0.070 nan 8.240 nan 0.000 0.527 73 Y N 2.907 123.229 120.300 0.036 0.000 2.465 73 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 73 Y C 0.086 176.003 175.900 0.029 0.000 1.102 73 Y CA -0.968 57.154 58.100 0.037 0.000 1.358 73 Y CB 0.429 38.914 38.460 0.042 0.000 1.213 73 Y HN 0.062 nan 8.280 nan 0.000 0.525 74 E N 5.274 125.201 120.200 -0.456 0.000 2.081 74 E HA 0.305 4.656 4.350 0.000 0.000 0.281 74 E C -0.706 175.413 176.600 -0.802 0.000 0.986 74 E CA -0.386 55.759 56.400 -0.425 0.000 0.796 74 E CB 1.208 30.762 29.700 -0.244 0.000 1.085 74 E HN 0.743 nan 8.360 nan 0.000 0.398 75 A N 4.173 126.682 122.820 -0.517 0.000 3.077 75 A HA 0.081 4.401 4.320 0.000 0.000 0.255 75 A C 0.114 177.594 177.584 -0.175 0.000 1.728 75 A CA -0.121 51.706 52.037 -0.349 0.000 1.383 75 A CB -0.244 18.783 19.000 0.045 0.000 1.097 75 A HN 0.291 nan 8.150 nan 0.000 0.634 76 D N 0.290 120.556 120.400 -0.224 0.000 2.440 76 D HA 0.087 4.727 4.640 0.000 0.000 0.216 76 D C 0.265 176.529 176.300 -0.060 0.000 1.150 76 D CA 0.190 54.125 54.000 -0.108 0.000 0.832 76 D CB 0.508 41.243 40.800 -0.108 0.000 0.992 76 D HN 0.658 nan 8.370 nan 0.000 0.502 77 E N 0.554 120.734 120.200 -0.033 0.000 2.312 77 E HA 0.557 4.907 4.350 0.000 0.000 0.259 77 E C -0.027 176.595 176.600 0.037 0.000 1.122 77 E CA -0.756 55.659 56.400 0.025 0.000 0.922 77 E CB 1.254 31.008 29.700 0.089 0.000 1.109 77 E HN -0.038 nan 8.360 nan 0.000 0.442 78 A N 1.614 124.456 122.820 0.037 0.000 2.409 78 A HA 0.046 4.366 4.320 0.000 0.000 0.267 78 A C 0.765 178.375 177.584 0.044 0.000 1.127 78 A CA -0.262 51.794 52.037 0.033 0.000 0.795 78 A CB 0.169 19.184 19.000 0.026 0.000 1.061 78 A HN 0.623 nan 8.150 nan 0.000 0.502 79 L N 2.531 123.778 121.223 0.040 0.000 2.042 79 L HA -0.179 4.161 4.340 0.000 0.000 0.210 79 L C 2.544 179.437 176.870 0.038 0.000 1.076 79 L CA 2.780 57.645 54.840 0.042 0.000 0.749 79 L CB -0.550 41.528 42.059 0.032 0.000 0.893 79 L HN 0.872 nan 8.230 nan 0.000 0.432 80 E N -0.440 119.779 120.200 0.032 0.000 2.153 80 E HA -0.265 4.085 4.350 0.000 0.000 0.194 80 E C 1.710 178.329 176.600 0.032 0.000 0.988 80 E CA 1.725 58.143 56.400 0.029 0.000 0.811 80 E CB -0.591 29.124 29.700 0.024 0.000 0.746 80 E HN 0.719 nan 8.360 nan 0.000 0.466 81 E N 0.848 121.069 120.200 0.035 0.000 2.107 81 E HA -0.066 4.284 4.350 0.000 0.000 0.191 81 E C 2.382 179.010 176.600 0.046 0.000 0.982 81 E CA 1.071 57.494 56.400 0.038 0.000 0.809 81 E CB 0.060 29.783 29.700 0.039 0.000 0.756 81 E HN 0.100 nan 8.360 nan 0.000 0.459 82 V N 2.566 122.514 119.914 0.056 0.000 2.261 82 V HA -0.266 3.854 4.120 0.000 0.000 0.246 82 V C 2.548 178.670 176.094 0.047 0.000 1.047 82 V CA 2.016 64.354 62.300 0.062 0.000 1.015 82 V CB -0.679 31.192 31.823 0.080 0.000 0.642 82 V HN 0.377 nan 8.190 nan 0.000 0.446 83 I N 0.028 120.623 120.570 0.042 0.000 2.361 83 I HA -0.086 4.084 4.170 0.000 0.000 0.251 83 I C 2.237 178.376 176.117 0.037 0.000 1.133 83 I CA 1.822 63.147 61.300 0.041 0.000 1.413 83 I CB -0.644 37.380 38.000 0.040 0.000 1.073 83 I HN 0.137 nan 8.210 nan 0.000 0.424 84 A N 1.326 124.166 122.820 0.033 0.000 2.209 84 A HA 0.014 4.334 4.320 0.000 0.000 0.212 84 A C 2.288 179.887 177.584 0.026 0.000 1.158 84 A CA 0.604 52.657 52.037 0.027 0.000 0.742 84 A CB -0.709 18.306 19.000 0.024 0.000 0.790 84 A HN 0.497 nan 8.150 nan 0.000 0.472 85 R N -0.472 120.047 120.500 0.031 0.000 2.235 85 R HA 0.035 4.375 4.340 0.000 0.000 0.213 85 R C 0.376 176.692 176.300 0.027 0.000 1.059 85 R CA 0.953 57.072 56.100 0.031 0.000 0.997 85 R CB -0.026 30.297 30.300 0.039 0.000 0.884 85 R HN 0.371 nan 8.270 nan 0.000 0.462 86 S N -0.676 115.039 115.700 0.025 0.000 2.575 86 S HA 0.311 4.782 4.470 0.000 0.000 0.278 86 S C -2.360 172.244 174.600 0.007 0.000 1.139 86 S CA -1.787 56.423 58.200 0.016 0.000 0.954 86 S CB 1.829 65.042 63.200 0.022 0.000 1.054 86 S HN -0.230 nan 8.310 nan 0.000 0.483 87 P HA -0.046 nan 4.420 nan 0.000 0.220 87 P C 0.917 178.203 177.300 -0.023 0.000 1.148 87 P CA 1.024 64.116 63.100 -0.012 0.000 0.803 87 P CB 0.224 31.911 31.700 -0.020 0.000 0.782 88 Q N -0.900 118.877 119.800 -0.040 0.000 2.062 88 Q HA -0.051 4.289 4.340 0.000 0.000 0.196 88 Q C 2.124 178.107 176.000 -0.028 0.000 0.967 88 Q CA 1.120 56.879 55.803 -0.073 0.000 0.832 88 Q CB -1.411 27.250 28.738 -0.128 0.000 0.899 88 Q HN 0.057 nan 8.270 nan 0.000 0.442 89 V N 0.336 120.257 119.914 0.013 0.000 2.594 89 V HA -0.155 3.965 4.120 0.000 0.000 0.253 89 V C 1.059 177.194 176.094 0.068 0.000 1.069 89 V CA 0.893 63.239 62.300 0.076 0.000 1.082 89 V CB -0.450 31.432 31.823 0.098 0.000 0.680 89 V HN 0.157 nan 8.190 nan 0.000 0.469 93 Q N 0.606 120.474 119.800 0.113 0.000 2.061 93 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 93 Q C 2.082 178.144 176.000 0.104 0.000 0.984 93 Q CA 2.488 58.346 55.803 0.091 0.000 0.846 93 Q CB -0.259 28.519 28.738 0.066 0.000 0.902 93 Q HN 0.740 nan 8.270 nan 0.000 0.421 94 R N 0.093 120.661 120.500 0.113 0.000 2.090 94 R HA -0.110 4.230 4.340 0.000 0.000 0.228 94 R C 1.859 178.259 176.300 0.166 0.000 1.110 94 R CA 1.233 57.404 56.100 0.118 0.000 0.973 94 R CB -0.241 30.121 30.300 0.104 0.000 0.869 94 R HN 0.295 nan 8.270 nan 0.000 0.440 95 D N 1.198 121.727 120.400 0.216 0.000 2.097 95 D HA -0.132 4.509 4.640 0.000 0.000 0.195 95 D C 1.789 178.303 176.300 0.357 0.000 0.989 95 D CA 1.221 55.415 54.000 0.322 0.000 0.827 95 D CB -0.029 40.980 40.800 0.348 0.000 0.966 95 D HN 0.115 nan 8.370 nan 0.000 0.456 96 I N 0.019 120.739 120.570 0.250 0.000 2.163 96 I HA -0.260 3.910 4.170 0.000 0.000 0.243 96 I C 2.507 178.674 176.117 0.083 0.000 1.085 96 I CA 0.586 61.913 61.300 0.046 0.000 1.347 96 I CB -0.215 37.767 38.000 -0.029 0.000 1.044 96 I HN 0.091 nan 8.210 nan 0.000 0.408 97 L N 0.160 121.443 121.223 0.100 0.000 2.017 97 L HA -0.221 4.120 4.340 0.000 0.000 0.208 97 L C 2.280 179.213 176.870 0.105 0.000 1.073 97 L CA 1.654 56.540 54.840 0.078 0.000 0.745 97 L CB -0.513 41.586 42.059 0.067 0.000 0.894 97 L HN 0.172 nan 8.230 nan 0.000 0.432 98 L N -1.339 119.987 121.223 0.173 0.000 2.017 98 L HA -0.186 4.154 4.340 0.000 0.000 0.208 98 L C 2.497 179.570 176.870 0.338 0.000 1.073 98 L CA 2.045 57.030 54.840 0.241 0.000 0.745 98 L CB -0.814 41.418 42.059 0.289 0.000 0.894 98 L HN 0.255 nan 8.230 nan 0.000 0.432 99 S N -0.228 115.694 115.700 0.371 0.000 2.368 99 S HA -0.151 4.320 4.470 0.000 0.000 0.225 99 S C 2.093 176.861 174.600 0.280 0.000 1.030 99 S CA 1.082 59.543 58.200 0.436 0.000 0.999 99 S CB -0.611 62.932 63.200 0.571 0.000 0.844 99 S HN 0.680 nan 8.310 nan 0.000 0.459 100 A N 1.374 124.284 122.820 0.150 0.000 1.933 100 A HA -0.065 4.255 4.320 0.000 0.000 0.218 100 A C 2.049 179.605 177.584 -0.047 0.000 1.175 100 A CA 1.208 53.276 52.037 0.053 0.000 0.628 100 A CB -0.701 18.310 19.000 0.019 0.000 0.814 100 A HN 0.488 nan 8.150 nan 0.000 0.444 101 I N -2.594 117.924 120.570 -0.087 0.000 2.179 101 I HA -0.305 3.865 4.170 0.000 0.000 0.242 101 I C 2.458 178.254 176.117 -0.535 0.000 1.088 101 I CA 1.509 62.614 61.300 -0.325 0.000 1.357 101 I CB -0.365 37.421 38.000 -0.356 0.000 1.051 101 I HN 0.533 nan 8.210 nan 0.000 0.409 102 W N 0.205 121.242 121.300 -0.438 0.000 2.358 102 W HA -0.173 4.487 4.660 -0.000 0.000 0.303 102 W C 2.600 178.600 176.519 -0.865 0.000 1.208 102 W CA 1.051 58.036 57.345 -0.601 0.000 1.274 102 W CB -0.677 28.553 29.460 -0.383 0.000 1.138 102 W HN -0.128 nan 8.180 nan 0.000 0.515 103 V N -0.490 119.244 119.914 -0.300 0.000 2.287 103 V HA -0.334 3.786 4.120 0.000 0.000 0.248 103 V C 2.150 178.089 176.094 -0.260 0.000 1.053 103 V CA 2.243 64.401 62.300 -0.236 0.000 1.027 103 V CB -1.226 30.646 31.823 0.081 0.000 0.646 103 V HN 0.081 nan 8.190 nan 0.000 0.447 104 S N 0.085 115.638 115.700 -0.245 0.000 2.399 104 S HA -0.120 4.350 4.470 0.000 0.000 0.231 104 S C 2.063 176.486 174.600 -0.295 0.000 1.022 104 S CA 1.281 59.345 58.200 -0.226 0.000 0.983 104 S CB -0.393 62.676 63.200 -0.217 0.000 0.803 104 S HN 0.657 nan 8.310 nan 0.000 0.480 105 A N 0.991 123.538 122.820 -0.457 0.000 2.168 105 A HA 0.372 4.692 4.320 0.000 0.000 0.215 105 A C 2.168 179.568 177.584 -0.306 0.000 1.152 105 A CA 1.098 52.871 52.037 -0.440 0.000 0.716 105 A CB -0.618 17.938 19.000 -0.741 0.000 0.794 105 A HN 0.469 nan 8.150 nan 0.000 0.465 106 A N 0.992 123.590 122.820 -0.370 0.000 2.019 106 A HA -0.119 4.202 4.320 0.000 0.000 0.219 106 A C 1.477 178.992 177.584 -0.116 0.000 1.164 106 A CA 1.611 53.446 52.037 -0.337 0.000 0.644 106 A CB -0.295 18.444 19.000 -0.436 0.000 0.805 106 A HN 0.610 nan 8.150 nan 0.000 0.449 107 D N -1.873 118.471 120.400 -0.093 0.000 2.463 107 D HA 0.412 5.052 4.640 0.000 0.000 0.224 107 D C 0.565 176.843 176.300 -0.036 0.000 1.174 107 D CA 0.591 54.569 54.000 -0.036 0.000 0.829 107 D CB -0.338 40.450 40.800 -0.021 0.000 0.993 107 D HN 0.748 nan 8.370 nan 0.000 0.497 108 G N -1.055 107.714 108.800 -0.051 0.000 2.334 108 G HA2 0.355 4.315 3.960 0.000 0.000 0.566 108 G HA3 0.355 4.315 3.960 0.000 0.000 0.566 108 G C -0.526 174.345 174.900 -0.049 0.000 1.413 108 G CA -0.368 44.713 45.100 -0.032 0.000 0.993 108 G HN 0.386 nan 8.290 nan 0.000 0.642 109 E N 0.426 120.619 120.200 -0.012 0.000 2.467 109 E HA 0.463 4.813 4.350 0.000 0.000 0.264 109 E C 1.055 177.643 176.600 -0.019 0.000 1.020 109 E CA 0.415 56.824 56.400 0.014 0.000 0.945 109 E CB 0.192 29.930 29.700 0.064 0.000 0.942 109 E HN 1.117 nan 8.360 nan 0.000 0.449 110 L N 3.037 124.242 121.223 -0.031 0.000 2.534 110 L HA 0.186 4.526 4.340 0.000 0.000 0.271 110 L C 0.722 177.586 176.870 -0.009 0.000 1.178 110 L CA -0.460 54.341 54.840 -0.066 0.000 0.907 110 L CB -0.264 41.729 42.059 -0.110 0.000 1.164 110 L HN 0.766 nan 8.230 nan 0.000 0.482 111 H N 0.896 119.949 119.070 -0.027 0.000 2.544 111 H HA 0.121 4.677 4.556 0.000 0.000 0.365 111 H C 0.701 176.022 175.328 -0.012 0.000 1.268 111 H CA -0.972 55.067 56.048 -0.014 0.000 1.400 111 H CB 1.089 30.839 29.762 -0.020 0.000 1.538 111 H HN 0.631 nan 8.280 nan 0.000 0.597 112 E N 0.539 120.735 120.200 -0.007 0.000 2.110 112 E HA -0.141 4.209 4.350 0.000 0.000 0.193 112 E C 1.966 178.560 176.600 -0.011 0.000 0.988 112 E CA 0.998 57.394 56.400 -0.006 0.000 0.804 112 E CB -0.274 29.423 29.700 -0.004 0.000 0.745 112 E HN 0.499 nan 8.360 nan 0.000 0.458 113 K N 0.591 120.982 120.400 -0.015 0.000 2.020 113 K HA -0.183 4.137 4.320 0.000 0.000 0.212 113 K C 2.155 178.740 176.600 -0.024 0.000 1.050 113 K CA 1.538 57.814 56.287 -0.017 0.000 0.929 113 K CB -0.110 32.380 32.500 -0.018 0.000 0.714 113 K HN 0.161 nan 8.250 nan 0.000 0.443 114 E N 0.447 120.626 120.200 -0.035 0.000 2.106 114 E HA -0.146 4.204 4.350 0.000 0.000 0.192 114 E C 1.890 178.459 176.600 -0.052 0.000 0.984 114 E CA 0.985 57.354 56.400 -0.053 0.000 0.806 114 E CB 0.134 29.785 29.700 -0.081 0.000 0.750 114 E HN 0.221 nan 8.360 nan 0.000 0.458 115 K N 0.508 120.886 120.400 -0.037 0.000 2.097 115 K HA -0.103 4.217 4.320 0.000 0.000 0.206 115 K C 2.172 178.762 176.600 -0.016 0.000 1.049 115 K CA 1.010 57.282 56.287 -0.024 0.000 0.933 115 K CB -0.086 32.413 32.500 -0.001 0.000 0.717 115 K HN 0.039 nan 8.250 nan 0.000 0.442 116 A N 2.106 124.918 122.820 -0.013 0.000 1.877 116 A HA -0.198 4.122 4.320 0.000 0.000 0.216 116 A C 1.907 179.485 177.584 -0.011 0.000 1.186 116 A CA 1.477 53.509 52.037 -0.009 0.000 0.620 116 A CB -0.307 18.688 19.000 -0.008 0.000 0.822 116 A HN 0.170 nan 8.150 nan 0.000 0.443 117 K N -0.520 119.871 120.400 -0.016 0.000 2.020 117 K HA -0.169 4.151 4.320 0.000 0.000 0.212 117 K C 1.839 178.429 176.600 -0.015 0.000 1.050 117 K CA 1.826 58.103 56.287 -0.016 0.000 0.929 117 K CB -0.496 31.990 32.500 -0.023 0.000 0.714 117 K HN 0.531 nan 8.250 nan 0.000 0.443 118 I N 0.652 121.208 120.570 -0.024 0.000 2.286 118 I HA -0.277 3.893 4.170 0.000 0.000 0.248 118 I C 2.487 178.599 176.117 -0.008 0.000 1.115 118 I CA 1.264 62.550 61.300 -0.022 0.000 1.392 118 I CB -0.137 37.838 38.000 -0.041 0.000 1.065 118 I HN 0.131 nan 8.210 nan 0.000 0.418 119 R N 0.459 120.956 120.500 -0.005 0.000 2.090 119 R HA -0.028 4.313 4.340 0.000 0.000 0.228 119 R C 1.105 177.408 176.300 0.005 0.000 1.110 119 R CA 0.697 56.799 56.100 0.003 0.000 0.973 119 R CB -0.051 30.252 30.300 0.005 0.000 0.869 119 R HN 0.275 nan 8.270 nan 0.000 0.440 123 T N 1.164 115.727 114.554 0.015 0.000 2.708 123 T HA -0.081 4.269 4.350 0.000 0.000 0.266 123 T C 1.810 176.519 174.700 0.015 0.000 1.037 123 T CA 1.794 63.903 62.100 0.014 0.000 1.146 123 T CB -0.460 68.415 68.868 0.011 0.000 0.865 123 T HN 0.396 nan 8.240 nan 0.000 0.435 124 I N 0.832 121.411 120.570 0.015 0.000 2.208 124 I HA -0.129 4.041 4.170 0.000 0.000 0.245 124 I C 2.108 178.237 176.117 0.020 0.000 1.097 124 I CA 1.287 62.597 61.300 0.017 0.000 1.363 124 I CB -0.386 37.623 38.000 0.016 0.000 1.051 124 I HN 0.189 nan 8.210 nan 0.000 0.413 125 L N 0.397 121.633 121.223 0.022 0.000 2.551 125 L HA 0.042 4.382 4.340 0.000 0.000 0.228 125 L C 1.558 178.444 176.870 0.027 0.000 1.153 125 L CA 0.683 55.539 54.840 0.027 0.000 0.851 125 L CB -0.643 41.435 42.059 0.032 0.000 0.959 125 L HN 0.556 nan 8.230 nan 0.000 0.451 126 G N 0.935 109.749 108.800 0.023 0.000 2.147 126 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 126 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 126 G C 0.149 175.064 174.900 0.025 0.000 1.005 126 G CA -0.162 44.951 45.100 0.022 0.000 0.713 126 G HN 0.314 nan 8.290 nan 0.000 0.515 127 I N 0.858 121.444 120.570 0.027 0.000 2.342 127 I HA 0.256 4.427 4.170 0.000 0.000 0.291 127 I C 0.967 177.099 176.117 0.025 0.000 1.010 127 I CA -0.598 60.720 61.300 0.029 0.000 1.308 127 I CB 0.988 39.009 38.000 0.035 0.000 1.400 127 I HN -0.048 nan 8.210 nan 0.000 0.488 128 K N 4.190 124.604 120.400 0.024 0.000 2.295 128 K HA -0.007 4.313 4.320 0.000 0.000 0.270 128 K C 0.931 177.544 176.600 0.022 0.000 1.011 128 K CA -0.154 56.145 56.287 0.021 0.000 0.953 128 K CB 0.979 33.491 32.500 0.019 0.000 0.956 128 K HN 0.488 nan 8.250 nan 0.000 0.477 129 E N 1.727 121.938 120.200 0.020 0.000 2.097 129 E HA -0.260 4.090 4.350 0.000 0.000 0.196 129 E C 1.892 178.506 176.600 0.024 0.000 1.000 129 E CA 2.003 58.416 56.400 0.021 0.000 0.804 129 E CB -0.014 29.697 29.700 0.018 0.000 0.740 129 E HN 0.531 nan 8.360 nan 0.000 0.454 130 E N -0.441 119.772 120.200 0.022 0.000 2.118 130 E HA -0.166 4.184 4.350 0.000 0.000 0.195 130 E C 1.978 178.594 176.600 0.028 0.000 0.992 130 E CA 1.401 57.815 56.400 0.023 0.000 0.804 130 E CB -0.443 29.268 29.700 0.018 0.000 0.741 130 E HN 0.481 nan 8.360 nan 0.000 0.458 131 I N 0.434 121.021 120.570 0.028 0.000 2.233 131 I HA -0.126 4.044 4.170 0.000 0.000 0.243 131 I C 2.696 178.837 176.117 0.041 0.000 1.093 131 I CA 0.973 62.293 61.300 0.034 0.000 1.380 131 I CB -1.450 36.571 38.000 0.034 0.000 1.067 131 I HN 0.223 nan 8.210 nan 0.000 0.413 132 V N 1.452 121.388 119.914 0.037 0.000 2.252 132 V HA -0.323 3.797 4.120 0.000 0.000 0.249 132 V C 2.270 178.392 176.094 0.047 0.000 1.056 132 V CA 2.172 64.495 62.300 0.038 0.000 1.022 132 V CB -0.819 31.021 31.823 0.029 0.000 0.641 132 V HN 0.334 nan 8.190 nan 0.000 0.445 133 D N -0.484 119.945 120.400 0.048 0.000 2.123 133 D HA -0.204 4.436 4.640 0.000 0.000 0.196 133 D C 2.354 178.699 176.300 0.076 0.000 0.992 133 D CA 1.415 55.452 54.000 0.062 0.000 0.833 133 D CB -0.259 40.571 40.800 0.050 0.000 0.954 133 D HN 0.571 nan 8.370 nan 0.000 0.455 134 Q N -0.206 119.630 119.800 0.059 0.000 2.119 134 Q HA -0.031 4.310 4.340 0.000 0.000 0.201 134 Q C 2.486 178.529 176.000 0.073 0.000 0.972 134 Q CA 0.584 56.420 55.803 0.055 0.000 0.847 134 Q CB 0.020 28.777 28.738 0.032 0.000 0.903 134 Q HN 0.309 nan 8.270 nan 0.000 0.433 135 L N 0.470 121.737 121.223 0.075 0.000 2.056 135 L HA -0.171 4.169 4.340 0.000 0.000 0.207 135 L C 2.202 179.132 176.870 0.100 0.000 1.078 135 L CA 1.067 55.961 54.840 0.090 0.000 0.749 135 L CB -0.321 41.786 42.059 0.081 0.000 0.901 135 L HN 0.241 nan 8.230 nan 0.000 0.433 136 E N -0.193 120.060 120.200 0.089 0.000 2.077 136 E HA -0.315 4.035 4.350 0.000 0.000 0.193 136 E C 2.106 178.848 176.600 0.236 0.000 0.989 136 E CA 1.354 57.814 56.400 0.100 0.000 0.800 136 E CB -0.114 29.665 29.700 0.131 0.000 0.746 136 E HN 0.503 nan 8.360 nan 0.000 0.452 137 Q N 0.797 120.754 119.800 0.262 0.000 2.084 137 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 137 Q C 2.364 178.567 176.000 0.338 0.000 0.978 137 Q CA 1.008 57.021 55.803 0.350 0.000 0.844 137 Q CB -0.064 28.814 28.738 0.234 0.000 0.898 137 Q HN 0.192 nan 8.270 nan 0.000 0.426 138 L N 0.324 121.658 121.223 0.186 0.000 2.012 138 L HA -0.217 4.123 4.340 0.000 0.000 0.210 138 L C 2.255 179.231 176.870 0.176 0.000 1.073 138 L CA 2.171 57.104 54.840 0.155 0.000 0.748 138 L CB -1.068 41.062 42.059 0.119 0.000 0.891 138 L HN 0.424 nan 8.230 nan 0.000 0.431 139 Y N -0.718 119.581 120.300 -0.002 0.000 2.069 139 Y HA -0.389 4.161 4.550 0.000 0.000 0.278 139 Y C 2.321 178.044 175.900 -0.296 0.000 1.175 139 Y CA 2.331 60.246 58.100 -0.308 0.000 1.134 139 Y CB -0.994 37.047 38.460 -0.698 0.000 0.965 139 Y HN 0.309 nan 8.280 nan 0.000 0.498 140 Y N -1.243 118.805 120.300 -0.420 0.000 2.181 140 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 140 Y C 2.380 178.076 175.900 -0.340 0.000 1.146 140 Y CA 2.032 59.831 58.100 -0.501 0.000 1.164 140 Y CB -1.161 37.193 38.460 -0.177 0.000 0.982 140 Y HN 0.208 nan 8.280 nan 0.000 0.515 141 Y N 0.035 120.310 120.300 -0.042 0.000 2.200 141 Y HA -0.208 4.343 4.550 0.000 0.000 0.290 141 Y C 2.349 178.245 175.900 -0.006 0.000 1.137 141 Y CA 1.654 59.748 58.100 -0.009 0.000 1.163 141 Y CB -0.424 38.051 38.460 0.025 0.000 0.988 141 Y HN 0.170 nan 8.280 nan 0.000 0.518 142 E N -0.423 119.881 120.200 0.172 0.000 2.077 142 E HA -0.220 4.130 4.350 0.000 0.000 0.193 142 E C 2.403 179.141 176.600 0.230 0.000 0.989 142 E CA 0.954 57.503 56.400 0.249 0.000 0.800 142 E CB -0.282 29.691 29.700 0.455 0.000 0.746 142 E HN 0.458 nan 8.360 nan 0.000 0.452 143 A N 1.458 124.268 122.820 -0.018 0.000 1.877 143 A HA -0.128 4.192 4.320 0.000 0.000 0.216 143 A C 2.388 179.973 177.584 0.002 0.000 1.186 143 A CA 1.744 53.752 52.037 -0.048 0.000 0.620 143 A CB -0.665 17.948 19.000 -0.644 0.000 0.822 143 A HN 0.299 nan 8.150 nan 0.000 0.443 144 A N -0.762 122.020 122.820 -0.063 0.000 1.902 144 A HA -0.018 4.302 4.320 0.000 0.000 0.217 144 A C 2.115 179.712 177.584 0.022 0.000 1.181 144 A CA 1.727 53.741 52.037 -0.038 0.000 0.623 144 A CB -0.557 18.374 19.000 -0.116 0.000 0.818 144 A HN 0.609 nan 8.150 nan 0.000 0.443 145 L N -0.157 121.103 121.223 0.062 0.000 2.093 145 L HA -0.041 4.299 4.340 0.000 0.000 0.208 145 L C 2.421 179.355 176.870 0.108 0.000 1.085 145 L CA 2.176 57.070 54.840 0.090 0.000 0.755 145 L CB -0.611 41.521 42.059 0.123 0.000 0.904 145 L HN 0.500 nan 8.230 nan 0.000 0.435 146 R N -1.304 119.280 120.500 0.140 0.000 2.081 146 R HA -0.166 4.174 4.340 0.000 0.000 0.235 146 R C 2.176 178.551 176.300 0.126 0.000 1.131 146 R CA 1.347 57.540 56.100 0.156 0.000 0.960 146 R CB -0.140 30.289 30.300 0.215 0.000 0.856 146 R HN 0.390 nan 8.270 nan 0.000 0.436 147 Q N 0.868 120.732 119.800 0.108 0.000 2.096 147 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 147 Q C 1.934 177.975 176.000 0.069 0.000 0.982 147 Q CA 1.764 57.618 55.803 0.086 0.000 0.850 147 Q CB -0.239 28.536 28.738 0.061 0.000 0.901 147 Q HN 0.359 nan 8.270 nan 0.000 0.422 148 K N 0.802 121.237 120.400 0.057 0.000 2.032 148 K HA -0.192 4.129 4.320 0.000 0.000 0.209 148 K C 2.173 178.803 176.600 0.049 0.000 1.048 148 K CA 1.439 57.753 56.287 0.045 0.000 0.927 148 K CB -0.078 32.445 32.500 0.038 0.000 0.712 148 K HN 0.036 nan 8.250 nan 0.000 0.441 149 R N 0.692 121.230 120.500 0.064 0.000 2.080 149 R HA -0.153 4.187 4.340 0.000 0.000 0.236 149 R C 2.257 178.592 176.300 0.058 0.000 1.137 149 R CA 1.938 58.074 56.100 0.059 0.000 0.943 149 R CB -0.453 29.895 30.300 0.079 0.000 0.846 149 R HN 0.246 nan 8.270 nan 0.000 0.431 150 L N 0.874 122.151 121.223 0.091 0.000 2.046 150 L HA -0.186 4.154 4.340 0.000 0.000 0.208 150 L C 2.077 179.015 176.870 0.113 0.000 1.077 150 L CA 1.219 56.135 54.840 0.127 0.000 0.747 150 L CB -0.651 41.493 42.059 0.141 0.000 0.896 150 L HN 0.329 nan 8.230 nan 0.000 0.432 151 N N 0.056 118.804 118.700 0.079 0.000 2.244 151 N HA -0.143 4.597 4.740 0.000 0.000 0.183 151 N C 1.770 177.299 175.510 0.032 0.000 1.016 151 N CA 0.925 54.013 53.050 0.063 0.000 0.866 151 N CB -0.193 38.323 38.487 0.049 0.000 0.980 151 N HN 0.178 nan 8.380 nan 0.000 0.430 152 L N 0.962 122.191 121.223 0.010 0.000 2.072 152 L HA 0.074 4.414 4.340 0.000 0.000 0.205 152 L C 1.956 178.773 176.870 -0.090 0.000 1.079 152 L CA 1.141 55.966 54.840 -0.024 0.000 0.752 152 L CB -0.431 41.618 42.059 -0.017 0.000 0.906 152 L HN 0.064 nan 8.230 nan 0.000 0.436 153 L N -1.800 119.340 121.223 -0.139 0.000 2.072 153 L HA -0.128 4.212 4.340 0.000 0.000 0.205 153 L C 0.194 176.671 176.870 -0.656 0.000 1.079 153 L CA 0.844 55.438 54.840 -0.409 0.000 0.752 153 L CB -0.192 41.611 42.059 -0.427 0.000 0.906 153 L HN 0.204 nan 8.230 nan 0.000 0.436 154 Y N -1.001 119.313 120.300 0.024 0.000 2.592 154 Y HA 0.262 4.811 4.550 -0.001 0.000 0.354 154 Y C -1.690 174.222 175.900 0.020 0.000 1.063 154 Y CA -2.349 55.764 58.100 0.021 0.000 1.205 154 Y CB 0.098 38.574 38.460 0.026 0.000 1.106 154 Y HN -0.062 nan 8.280 nan 0.000 0.649 155 P HA -0.067 nan 4.420 nan 0.000 0.221 155 P C 0.278 177.625 177.300 0.077 0.000 1.150 155 P CA 1.397 64.540 63.100 0.072 0.000 0.800 155 P CB 0.814 32.536 31.700 0.036 0.000 0.787 156 Q N -0.765 119.090 119.800 0.092 0.000 2.653 156 Q HA 0.259 4.599 4.340 0.000 0.000 0.212 156 Q C 0.329 176.374 176.000 0.074 0.000 0.951 156 Q CA -0.288 55.556 55.803 0.068 0.000 0.535 156 Q CB 0.150 28.919 28.738 0.051 0.000 3.737 156 Q HN -0.091 nan 8.270 nan 0.000 0.401 157 K N 0.695 121.134 120.400 0.066 0.000 2.154 157 K HA 0.450 4.770 4.320 0.000 0.000 0.264 157 K C -0.676 175.934 176.600 0.016 0.000 1.008 157 K CA -0.225 56.078 56.287 0.027 0.000 0.937 157 K CB 1.522 34.023 32.500 0.001 0.000 1.002 157 K HN 0.084 nan 8.250 nan 0.000 0.469 158 S N 1.064 116.696 115.700 -0.114 0.000 2.503 158 S HA 0.369 4.839 4.470 0.000 0.000 0.301 158 S C -1.694 172.716 174.600 -0.318 0.000 1.087 158 S CA -1.664 56.300 58.200 -0.394 0.000 1.042 158 S CB 0.983 63.943 63.200 -0.400 0.000 1.043 158 S HN 0.490 nan 8.310 nan 0.000 0.489 159 P HA 0.110 nan 4.420 nan 0.000 0.222 159 P C -0.554 176.463 177.300 -0.472 0.000 1.153 159 P CA 0.961 63.856 63.100 -0.341 0.000 0.798 159 P CB 0.044 31.591 31.700 -0.254 0.000 0.796 160 Y N 0.000 120.188 120.300 -0.187 0.000 2.660 160 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 160 Y CA 0.000 58.027 58.100 -0.122 0.000 1.940 160 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 160 Y HN 0.000 nan 8.280 nan 0.000 0.758