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 1cf0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GWNAYIDNLM ADGTCQDAAI VGYKDSPSVW AAVPGKTFVN ITPAEVGVLV DATA SEQUENCE GKDRSSFYVN GLTLGGQKCS VIRDSLLQDG EFSMDLRTKS TGGAPTFNVT DATA SEQUENCE VTKTDKTLVL LMGKEGVHGG LINKKCYEMA SHLRRSQY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.850 174.900 -0.084 0.000 0.946 2 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 3 W N 3.235 124.563 121.300 0.047 0.000 2.465 3 W HA 0.035 4.695 4.660 0.000 0.000 0.268 3 W C 2.455 179.068 176.519 0.157 0.000 1.242 3 W CA 0.983 58.366 57.345 0.063 0.000 1.248 3 W CB 0.009 29.476 29.460 0.012 0.000 1.118 3 W HN 0.348 nan 8.180 nan 0.000 0.587 4 N N 0.967 119.842 118.700 0.292 0.000 2.205 4 N HA -0.183 4.557 4.740 0.000 0.000 0.186 4 N C 1.755 177.374 175.510 0.180 0.000 1.015 4 N CA 1.649 54.820 53.050 0.202 0.000 0.862 4 N CB -1.010 37.551 38.487 0.125 0.000 0.986 4 N HN 0.198 nan 8.380 nan 0.000 0.429 5 A N 0.550 123.474 122.820 0.174 0.000 2.015 5 A HA -0.078 4.242 4.320 0.000 0.000 0.219 5 A C 1.652 179.270 177.584 0.058 0.000 1.163 5 A CA 0.643 52.727 52.037 0.078 0.000 0.646 5 A CB -0.709 18.291 19.000 0.001 0.000 0.806 5 A HN 0.285 nan 8.150 nan 0.000 0.448 6 Y N -0.128 120.221 120.300 0.081 0.000 2.263 6 Y HA -0.082 4.468 4.550 0.000 0.000 0.292 6 Y C 2.248 178.205 175.900 0.096 0.000 1.130 6 Y CA 0.726 58.888 58.100 0.103 0.000 1.179 6 Y CB -0.139 38.450 38.460 0.214 0.000 0.998 6 Y HN 0.193 nan 8.280 nan 0.000 0.532 7 I N -0.129 120.599 120.570 0.263 0.000 2.252 7 I HA -0.238 3.932 4.170 0.000 0.000 0.245 7 I C 1.651 177.827 176.117 0.098 0.000 1.102 7 I CA 1.342 62.743 61.300 0.168 0.000 1.385 7 I CB -1.062 37.030 38.000 0.153 0.000 1.064 7 I HN 0.221 nan 8.210 nan 0.000 0.414 8 D N 0.763 121.209 120.400 0.076 0.000 2.144 8 D HA -0.188 4.452 4.640 0.000 0.000 0.199 8 D C 1.959 178.263 176.300 0.006 0.000 0.984 8 D CA 0.915 54.934 54.000 0.032 0.000 0.834 8 D CB -0.357 40.454 40.800 0.019 0.000 0.955 8 D HN 0.330 nan 8.370 nan 0.000 0.465 9 N N 0.970 119.662 118.700 -0.014 0.000 2.039 9 N HA -0.112 4.628 4.740 0.000 0.000 0.193 9 N C 2.096 177.597 175.510 -0.016 0.000 1.044 9 N CA 0.741 53.759 53.050 -0.054 0.000 0.847 9 N CB -0.298 38.104 38.487 -0.142 0.000 1.030 9 N HN 0.167 nan 8.380 nan 0.000 0.422 10 L N 0.343 121.580 121.223 0.024 0.000 2.127 10 L HA -0.092 4.248 4.340 0.000 0.000 0.211 10 L C 2.183 179.074 176.870 0.035 0.000 1.089 10 L CA 0.809 55.675 54.840 0.044 0.000 0.757 10 L CB -0.184 41.926 42.059 0.084 0.000 0.899 10 L HN 0.234 nan 8.230 nan 0.000 0.434 11 M N -1.382 118.236 119.600 0.029 0.000 2.502 11 M HA 0.123 4.603 4.480 0.000 0.000 0.243 11 M C 2.348 178.651 176.300 0.005 0.000 1.130 11 M CA 0.575 55.886 55.300 0.017 0.000 1.055 11 M CB -0.689 31.920 32.600 0.016 0.000 1.457 11 M HN 0.200 nan 8.290 nan 0.000 0.488 12 A N 1.586 124.406 122.820 0.001 0.000 2.032 12 A HA -0.168 4.152 4.320 0.000 0.000 0.221 12 A C 1.350 178.931 177.584 -0.005 0.000 1.165 12 A CA 1.813 53.846 52.037 -0.007 0.000 0.645 12 A CB -0.753 18.236 19.000 -0.017 0.000 0.807 12 A HN 0.660 nan 8.150 nan 0.000 0.453 13 D N -1.950 118.449 120.400 -0.001 0.000 2.491 13 D HA 0.280 4.921 4.640 0.000 0.000 0.228 13 D C 1.074 177.377 176.300 0.004 0.000 1.183 13 D CA 0.491 54.491 54.000 0.001 0.000 0.827 13 D CB -0.510 40.293 40.800 0.004 0.000 0.989 13 D HN 0.503 nan 8.370 nan 0.000 0.494 14 G N 1.902 110.702 108.800 0.001 0.000 2.230 14 G HA2 -0.453 3.507 3.960 0.000 0.000 0.270 14 G HA3 -0.453 3.507 3.960 0.000 0.000 0.270 14 G C 1.224 176.125 174.900 0.002 0.000 0.987 14 G CA 1.578 46.677 45.100 -0.001 0.000 0.664 14 G HN 0.566 nan 8.290 nan 0.000 0.539 15 T N -3.626 110.934 114.554 0.011 0.000 3.081 15 T HA 0.351 4.701 4.350 0.000 0.000 0.255 15 T C 1.087 175.795 174.700 0.015 0.000 1.113 15 T CA 0.881 62.993 62.100 0.020 0.000 1.082 15 T CB 0.058 68.946 68.868 0.035 0.000 0.939 15 T HN 0.496 nan 8.240 nan 0.000 0.506 16 C N 2.049 121.350 119.300 0.002 0.000 2.454 16 C HA 0.620 5.080 4.460 0.000 0.000 0.336 16 C C 1.360 176.313 174.990 -0.060 0.000 1.189 16 C CA -0.818 58.192 59.018 -0.013 0.000 1.877 16 C CB 1.752 29.503 27.740 0.018 0.000 2.348 16 C HN 0.701 nan 8.230 nan 0.000 0.508 17 Q N 0.314 120.041 119.800 -0.122 0.000 2.189 17 Q HA 0.357 4.697 4.340 0.000 0.000 0.223 17 Q C -0.623 175.247 176.000 -0.216 0.000 0.828 17 Q CA 0.236 55.927 55.803 -0.186 0.000 0.967 17 Q CB 0.734 29.289 28.738 -0.305 0.000 1.139 17 Q HN 0.706 nan 8.270 nan 0.000 0.497 18 D N -0.421 119.867 120.400 -0.187 0.000 2.685 18 D HA 0.667 5.307 4.640 0.000 0.000 0.236 18 D C -1.915 174.400 176.300 0.024 0.000 1.233 18 D CA -0.110 53.742 54.000 -0.248 0.000 0.760 18 D CB 2.225 42.599 40.800 -0.710 0.000 1.410 18 D HN 0.196 nan 8.370 nan 0.000 0.439 19 A N 0.439 123.378 122.820 0.198 0.000 2.599 19 A HA 0.883 5.203 4.320 0.000 0.000 0.294 19 A C -1.755 176.031 177.584 0.336 0.000 1.055 19 A CA 0.101 52.342 52.037 0.339 0.000 0.683 19 A CB 1.437 20.542 19.000 0.174 0.000 1.278 19 A HN 1.144 nan 8.150 nan 0.000 0.412 20 A N 0.675 123.624 122.820 0.216 0.000 2.594 20 A HA 0.723 5.043 4.320 0.000 0.000 0.296 20 A C -1.561 175.993 177.584 -0.050 0.000 1.061 20 A CA -0.291 51.800 52.037 0.091 0.000 0.689 20 A CB 0.780 19.846 19.000 0.110 0.000 1.280 20 A HN 1.055 nan 8.150 nan 0.000 0.406 21 I N 2.017 122.527 120.570 -0.099 0.000 2.382 21 I HA 0.453 4.623 4.170 0.000 0.000 0.285 21 I C -0.839 175.008 176.117 -0.450 0.000 1.007 21 I CA -0.783 60.362 61.300 -0.258 0.000 1.142 21 I CB 1.784 39.621 38.000 -0.271 0.000 1.289 21 I HN 0.354 nan 8.210 nan 0.000 0.453 22 V N 5.243 124.840 119.914 -0.528 0.000 2.495 22 V HA 0.547 4.667 4.120 0.000 0.000 0.298 22 V C 0.641 176.193 176.094 -0.903 0.000 1.031 22 V CA -0.653 61.269 62.300 -0.630 0.000 0.871 22 V CB 1.732 33.356 31.823 -0.333 0.000 0.988 22 V HN 0.827 nan 8.190 nan 0.000 0.432 23 G N 2.622 110.599 108.800 -1.372 0.000 2.390 23 G HA2 0.363 4.323 3.960 0.000 0.000 0.270 23 G HA3 0.363 4.323 3.960 0.000 0.000 0.270 23 G C -0.105 174.579 174.900 -0.359 0.000 1.211 23 G CA -0.082 44.356 45.100 -1.103 0.000 0.842 23 G HN 0.994 nan 8.290 nan 0.000 0.519 24 Y N 0.214 120.349 120.300 -0.275 0.000 2.426 24 Y HA 0.475 5.025 4.550 0.000 0.000 0.249 24 Y C 0.874 176.735 175.900 -0.065 0.000 1.103 24 Y CA -0.896 57.116 58.100 -0.147 0.000 1.256 24 Y CB 0.188 38.563 38.460 -0.141 0.000 1.208 24 Y HN 0.098 nan 8.280 nan 0.000 0.519 25 K N 2.604 122.699 120.400 -0.507 0.000 2.258 25 K HA 0.023 4.343 4.320 0.000 0.000 0.264 25 K C 0.360 176.903 176.600 -0.094 0.000 1.007 25 K CA 0.830 56.936 56.287 -0.301 0.000 0.941 25 K CB 0.813 33.126 32.500 -0.311 0.000 0.966 25 K HN 0.475 nan 8.250 nan 0.000 0.480 26 D N 0.839 121.211 120.400 -0.045 0.000 4.590 26 D HA -0.255 4.386 4.640 0.000 0.000 0.236 26 D C -0.861 175.446 176.300 0.011 0.000 0.534 26 D CA 2.412 56.407 54.000 -0.008 0.000 1.368 26 D CB -0.885 39.912 40.800 -0.005 0.000 0.860 26 D HN 0.458 nan 8.370 nan 0.000 0.382 27 S N 0.920 116.634 115.700 0.023 0.000 2.653 27 S HA 0.575 5.045 4.470 0.000 0.000 0.272 27 S C -2.624 172.004 174.600 0.048 0.000 1.221 27 S CA -0.971 57.250 58.200 0.035 0.000 1.149 27 S CB 2.028 65.250 63.200 0.037 0.000 1.029 27 S HN 0.245 nan 8.310 nan 0.000 0.481 28 P HA 0.144 nan 4.420 nan 0.000 0.263 28 P C -0.462 176.856 177.300 0.030 0.000 1.175 28 P CA 0.401 63.512 63.100 0.018 0.000 0.761 28 P CB 0.457 32.168 31.700 0.018 0.000 0.794 29 S N 2.047 117.756 115.700 0.016 0.000 2.537 29 S HA 0.332 4.802 4.470 0.000 0.000 0.271 29 S C -1.183 173.428 174.600 0.017 0.000 1.148 29 S CA -0.780 57.466 58.200 0.076 0.000 0.868 29 S CB 0.873 64.192 63.200 0.200 0.000 1.115 29 S HN 0.030 nan 8.310 nan 0.000 0.461 30 V N 5.365 125.311 119.914 0.053 0.000 2.405 30 V HA 0.193 4.313 4.120 0.000 0.000 0.264 30 V C 0.415 176.622 176.094 0.188 0.000 1.048 30 V CA -0.006 62.309 62.300 0.025 0.000 0.966 30 V CB 0.281 32.123 31.823 0.033 0.000 1.015 30 V HN 0.964 nan 8.190 nan 0.000 0.477 31 W N 3.409 124.585 121.300 -0.207 0.000 2.737 31 W HA 0.531 5.191 4.660 0.000 0.000 0.262 31 W C 0.822 177.225 176.519 -0.193 0.000 1.282 31 W CA 0.118 57.278 57.345 -0.308 0.000 1.386 31 W CB -0.202 28.833 29.460 -0.708 0.000 1.099 31 W HN 0.659 nan 8.180 nan 0.000 0.621 32 A N -0.744 122.139 122.820 0.105 0.000 2.572 32 A HA 0.668 4.988 4.320 0.000 0.000 0.303 32 A C -1.328 176.316 177.584 0.101 0.000 1.059 32 A CA -0.099 52.014 52.037 0.126 0.000 0.788 32 A CB 0.020 19.145 19.000 0.208 0.000 1.282 32 A HN 0.262 nan 8.150 nan 0.000 0.397 33 A N 0.882 123.764 122.820 0.103 0.000 2.609 33 A HA 0.799 5.119 4.320 0.000 0.000 0.291 33 A C -0.794 176.838 177.584 0.081 0.000 1.096 33 A CA -0.482 51.618 52.037 0.106 0.000 0.684 33 A CB 0.982 20.047 19.000 0.108 0.000 1.282 33 A HN 1.786 nan 8.150 nan 0.000 0.412 34 V N 3.373 123.324 119.914 0.062 0.000 2.521 34 V HA 0.281 4.402 4.120 0.000 0.000 0.286 34 V C -1.732 174.363 176.094 0.003 0.000 1.034 34 V CA -0.613 61.700 62.300 0.021 0.000 1.045 34 V CB 0.719 32.532 31.823 -0.018 0.000 0.974 34 V HN 0.782 nan 8.190 nan 0.000 0.480 35 P HA 0.217 nan 4.420 nan 0.000 0.275 35 P C 0.785 178.073 177.300 -0.020 0.000 1.227 35 P CA 0.779 63.879 63.100 -0.000 0.000 0.781 35 P CB 1.176 32.881 31.700 0.008 0.000 0.906 36 G N 1.226 110.014 108.800 -0.020 0.000 2.184 36 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 36 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 36 G C 0.541 175.410 174.900 -0.051 0.000 0.975 36 G CA 0.298 45.380 45.100 -0.029 0.000 0.642 36 G HN 0.534 nan 8.290 nan 0.000 0.536 37 K N -0.655 119.703 120.400 -0.070 0.000 2.617 37 K HA 0.622 4.943 4.320 0.000 0.000 0.298 37 K C 1.774 178.303 176.600 -0.119 0.000 0.984 37 K CA 0.501 56.714 56.287 -0.123 0.000 1.299 37 K CB -0.718 31.673 32.500 -0.181 0.000 1.608 37 K HN 0.070 nan 8.250 nan 0.000 0.730 38 T N 0.532 114.964 114.554 -0.204 0.000 3.044 38 T HA 0.075 4.425 4.350 0.000 0.000 0.237 38 T C 1.761 176.453 174.700 -0.014 0.000 1.001 38 T CA 0.474 62.485 62.100 -0.149 0.000 1.160 38 T CB -0.267 68.461 68.868 -0.233 0.000 0.889 38 T HN 0.154 nan 8.240 nan 0.000 0.442 39 F N 1.670 121.605 119.950 -0.026 0.000 2.307 39 F HA 0.006 4.533 4.527 0.000 0.000 0.301 39 F C 2.382 178.168 175.800 -0.022 0.000 1.076 39 F CA -0.573 57.411 58.000 -0.028 0.000 1.383 39 F CB -1.462 37.518 39.000 -0.033 0.000 1.055 39 F HN -0.010 nan 8.300 nan 0.000 0.526 40 V N 0.864 120.855 119.914 0.128 0.000 2.720 40 V HA -0.218 3.902 4.120 0.000 0.000 0.256 40 V C 1.484 177.616 176.094 0.063 0.000 1.082 40 V CA 1.749 64.096 62.300 0.079 0.000 1.101 40 V CB -0.423 31.425 31.823 0.042 0.000 0.693 40 V HN 0.318 nan 8.190 nan 0.000 0.479 41 N N 0.140 118.878 118.700 0.064 0.000 2.295 41 N HA 0.242 4.982 4.740 0.000 0.000 0.221 41 N C 0.222 175.764 175.510 0.053 0.000 1.129 41 N CA -0.013 53.067 53.050 0.049 0.000 0.836 41 N CB 0.184 38.693 38.487 0.036 0.000 1.040 41 N HN 0.426 nan 8.380 nan 0.000 0.494 42 I N 1.549 122.157 120.570 0.064 0.000 2.710 42 I HA -0.084 4.086 4.170 0.000 0.000 0.286 42 I C 1.178 177.306 176.117 0.019 0.000 1.181 42 I CA 0.418 61.741 61.300 0.038 0.000 1.430 42 I CB 0.502 38.506 38.000 0.007 0.000 1.367 42 I HN 0.062 nan 8.210 nan 0.000 0.577 43 T N 2.620 117.182 114.554 0.013 0.000 2.945 43 T HA 0.404 4.754 4.350 0.000 0.000 0.286 43 T C -2.052 172.651 174.700 0.006 0.000 1.025 43 T CA -1.977 60.131 62.100 0.013 0.000 1.039 43 T CB 1.889 70.767 68.868 0.016 0.000 1.068 43 T HN 0.255 nan 8.240 nan 0.000 0.497 44 P HA 0.038 nan 4.420 nan 0.000 0.218 44 P C 1.582 178.890 177.300 0.013 0.000 1.149 44 P CA 1.172 64.279 63.100 0.012 0.000 0.817 44 P CB -0.195 31.516 31.700 0.019 0.000 0.785 45 A N -0.037 122.791 122.820 0.014 0.000 1.902 45 A HA -0.227 4.093 4.320 0.000 0.000 0.217 45 A C 2.141 179.733 177.584 0.014 0.000 1.181 45 A CA 1.601 53.648 52.037 0.016 0.000 0.623 45 A CB -1.133 17.877 19.000 0.017 0.000 0.818 45 A HN 0.163 nan 8.150 nan 0.000 0.443 46 E N -0.453 119.752 120.200 0.008 0.000 2.077 46 E HA -0.119 4.231 4.350 0.000 0.000 0.193 46 E C 1.934 178.523 176.600 -0.017 0.000 0.989 46 E CA 1.254 57.653 56.400 -0.001 0.000 0.800 46 E CB -0.220 29.477 29.700 -0.005 0.000 0.746 46 E HN 0.383 nan 8.360 nan 0.000 0.452 47 V N 0.741 120.641 119.914 -0.024 0.000 2.490 47 V HA -0.190 3.930 4.120 0.000 0.000 0.250 47 V C 2.273 178.355 176.094 -0.020 0.000 1.061 47 V CA 1.859 64.134 62.300 -0.041 0.000 1.064 47 V CB -0.863 30.945 31.823 -0.026 0.000 0.670 47 V HN 0.412 nan 8.190 nan 0.000 0.461 48 G N -0.011 108.793 108.800 0.007 0.000 2.446 48 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 48 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 48 G C 1.669 176.587 174.900 0.029 0.000 1.168 48 G CA 1.307 46.420 45.100 0.021 0.000 0.771 48 G HN 0.390 nan 8.290 nan 0.000 0.551 49 V N 0.921 120.859 119.914 0.041 0.000 2.343 49 V HA -0.136 3.984 4.120 0.000 0.000 0.247 49 V C 2.927 179.098 176.094 0.127 0.000 1.051 49 V CA 1.456 63.814 62.300 0.097 0.000 1.036 49 V CB -0.469 31.423 31.823 0.115 0.000 0.654 49 V HN 0.340 nan 8.190 nan 0.000 0.451 50 L N 0.522 121.758 121.223 0.022 0.000 2.012 50 L HA -0.148 4.192 4.340 0.000 0.000 0.210 50 L C 2.041 178.898 176.870 -0.020 0.000 1.073 50 L CA 1.840 56.656 54.840 -0.041 0.000 0.748 50 L CB -0.508 41.471 42.059 -0.133 0.000 0.891 50 L HN 0.461 nan 8.230 nan 0.000 0.431 51 V N -3.093 116.786 119.914 -0.059 0.000 3.421 51 V HA 0.340 4.460 4.120 0.000 0.000 0.316 51 V C 1.045 177.144 176.094 0.008 0.000 1.347 51 V CA -0.121 62.134 62.300 -0.075 0.000 1.183 51 V CB -1.201 30.512 31.823 -0.183 0.000 1.092 51 V HN 0.199 nan 8.190 nan 0.000 0.433 52 G N 0.284 109.113 108.800 0.048 0.000 2.653 52 G HA2 0.234 4.194 3.960 0.000 0.000 0.265 52 G HA3 0.234 4.194 3.960 0.000 0.000 0.265 52 G C 0.620 175.531 174.900 0.018 0.000 1.237 52 G CA 0.031 45.153 45.100 0.035 0.000 0.946 52 G HN 0.329 nan 8.290 nan 0.000 0.522 53 K N -0.807 119.588 120.400 -0.009 0.000 2.167 53 K HA -0.032 4.288 4.320 0.000 0.000 0.203 53 K C -0.131 176.426 176.600 -0.071 0.000 1.052 53 K CA 0.553 56.826 56.287 -0.024 0.000 0.956 53 K CB -0.064 32.424 32.500 -0.020 0.000 0.735 53 K HN 0.381 nan 8.250 nan 0.000 0.451 54 D N 1.936 122.257 120.400 -0.131 0.000 2.359 54 D HA 0.030 4.670 4.640 0.000 0.000 0.250 54 D C 0.461 176.475 176.300 -0.476 0.000 1.264 54 D CA 0.106 53.955 54.000 -0.252 0.000 0.911 54 D CB 0.981 41.616 40.800 -0.275 0.000 1.056 54 D HN 0.050 nan 8.370 nan 0.000 0.499 55 R N 0.649 120.966 120.500 -0.304 0.000 2.362 55 R HA 0.162 4.502 4.340 0.000 0.000 0.227 55 R C 0.133 176.391 176.300 -0.070 0.000 0.905 55 R CA -0.161 55.813 56.100 -0.209 0.000 1.067 55 R CB 0.206 30.541 30.300 0.059 0.000 1.078 55 R HN 0.076 nan 8.270 nan 0.000 0.516 56 S N -0.330 115.270 115.700 -0.168 0.000 2.941 56 S HA 0.244 4.714 4.470 0.000 0.000 0.248 56 S C 0.409 175.003 174.600 -0.011 0.000 0.962 56 S CA -0.313 57.933 58.200 0.077 0.000 1.092 56 S CB 0.784 63.962 63.200 -0.036 0.000 1.113 56 S HN 0.047 nan 8.310 nan 0.000 0.512 57 S N 0.646 116.222 115.700 -0.206 0.000 2.741 57 S HA 0.164 4.634 4.470 0.000 0.000 0.245 57 S C 1.074 175.676 174.600 0.004 0.000 1.083 57 S CA -0.217 57.912 58.200 -0.118 0.000 0.873 57 S CB -0.113 62.977 63.200 -0.184 0.000 0.814 57 S HN 0.648 nan 8.310 nan 0.000 0.476 58 F N 0.276 120.255 119.950 0.048 0.000 2.802 58 F HA 0.397 4.924 4.527 0.000 0.000 0.300 58 F C 1.322 177.098 175.800 -0.039 0.000 1.168 58 F CA -0.834 57.156 58.000 -0.016 0.000 1.433 58 F CB -1.393 37.565 39.000 -0.069 0.000 1.115 58 F HN 0.083 nan 8.300 nan 0.000 0.582 59 Y N 0.369 120.894 120.300 0.375 0.000 2.314 59 Y HA -0.010 4.540 4.550 0.000 0.000 0.293 59 Y C 2.116 178.080 175.900 0.108 0.000 1.129 59 Y CA 1.209 59.442 58.100 0.221 0.000 1.201 59 Y CB 0.061 38.617 38.460 0.159 0.000 0.999 59 Y HN 0.013 nan 8.280 nan 0.000 0.541 60 V N -1.556 118.500 119.914 0.236 0.000 3.635 60 V HA 0.003 4.123 4.120 0.000 0.000 0.266 60 V C 0.818 176.969 176.094 0.097 0.000 1.316 60 V CA 0.889 63.271 62.300 0.136 0.000 1.060 60 V CB 0.044 31.924 31.823 0.094 0.000 0.820 60 V HN 0.336 nan 8.190 nan 0.000 0.447 61 N N -0.098 118.666 118.700 0.107 0.000 2.197 61 N HA 0.370 5.110 4.740 0.000 0.000 0.201 61 N C 1.105 176.662 175.510 0.078 0.000 1.148 61 N CA 0.470 53.567 53.050 0.079 0.000 0.883 61 N CB 1.366 39.895 38.487 0.070 0.000 1.012 61 N HN 0.467 nan 8.380 nan 0.000 0.507 62 G N 1.584 110.439 108.800 0.092 0.000 2.601 62 G HA2 -0.218 3.742 3.960 0.000 0.000 0.261 62 G HA3 -0.218 3.742 3.960 0.000 0.000 0.261 62 G C -0.707 174.225 174.900 0.052 0.000 1.289 62 G CA 0.312 45.436 45.100 0.040 0.000 0.920 62 G HN 0.313 nan 8.290 nan 0.000 0.571 63 L N -4.105 117.114 121.223 -0.006 0.000 2.892 63 L HA 0.951 5.291 4.340 0.000 0.000 0.269 63 L C 0.100 176.964 176.870 -0.010 0.000 1.058 63 L CA 0.005 54.845 54.840 -0.001 0.000 0.923 63 L CB 1.309 43.338 42.059 -0.050 0.000 1.518 63 L HN 1.869 nan 8.230 nan 0.000 0.402 64 T N -0.937 113.617 114.554 0.001 0.000 2.907 64 T HA 0.875 5.225 4.350 0.000 0.000 0.292 64 T C -0.830 173.877 174.700 0.012 0.000 1.043 64 T CA -0.600 61.508 62.100 0.013 0.000 1.003 64 T CB 1.538 70.420 68.868 0.024 0.000 1.084 64 T HN 0.747 nan 8.240 nan 0.000 0.483 65 L N 2.031 123.281 121.223 0.045 0.000 2.446 65 L HA 0.624 4.964 4.340 0.000 0.000 0.268 65 L C 0.987 177.933 176.870 0.127 0.000 0.975 65 L CA -0.679 54.204 54.840 0.072 0.000 0.848 65 L CB 1.634 43.749 42.059 0.092 0.000 1.225 65 L HN 1.211 nan 8.230 nan 0.000 0.410 66 G N 1.748 110.605 108.800 0.096 0.000 2.221 66 G HA2 -0.072 3.888 3.960 0.000 0.000 0.265 66 G HA3 -0.072 3.888 3.960 0.000 0.000 0.265 66 G C 0.954 175.887 174.900 0.055 0.000 1.041 66 G CA 0.550 45.702 45.100 0.086 0.000 0.807 66 G HN 1.392 nan 8.290 nan 0.000 0.502 67 G N -1.504 107.323 108.800 0.045 0.000 2.284 67 G HA2 -0.155 3.805 3.960 0.000 0.000 0.247 67 G HA3 -0.155 3.805 3.960 0.000 0.000 0.247 67 G C 0.509 175.430 174.900 0.035 0.000 1.012 67 G CA 1.168 46.288 45.100 0.034 0.000 0.618 67 G HN 1.852 nan 8.290 nan 0.000 0.521 68 Q N 1.378 121.206 119.800 0.047 0.000 2.304 68 Q HA 0.605 4.945 4.340 0.000 0.000 0.260 68 Q C 0.035 176.063 176.000 0.046 0.000 0.965 68 Q CA 0.150 55.983 55.803 0.050 0.000 0.898 68 Q CB 0.476 29.254 28.738 0.067 0.000 1.196 68 Q HN 0.371 nan 8.270 nan 0.000 0.402 69 K N 2.945 123.366 120.400 0.035 0.000 2.258 69 K HA 0.418 4.738 4.320 0.000 0.000 0.284 69 K C -1.011 175.601 176.600 0.020 0.000 1.051 69 K CA -0.302 55.999 56.287 0.023 0.000 0.923 69 K CB 0.850 33.361 32.500 0.017 0.000 1.046 69 K HN 0.636 nan 8.250 nan 0.000 0.474 70 C N 0.848 120.150 119.300 0.003 0.000 2.719 70 C HA 0.561 5.021 4.460 0.000 0.000 0.327 70 C C 0.010 174.973 174.990 -0.046 0.000 1.238 70 C CA -0.872 58.138 59.018 -0.012 0.000 1.727 70 C CB 2.003 29.733 27.740 -0.017 0.000 2.256 70 C HN 0.672 nan 8.230 nan 0.000 0.489 71 S N 0.716 116.381 115.700 -0.059 0.000 2.456 71 S HA 0.448 4.919 4.470 0.000 0.000 0.316 71 S C -0.508 174.007 174.600 -0.140 0.000 1.089 71 S CA -0.303 57.852 58.200 -0.076 0.000 1.101 71 S CB 0.963 64.138 63.200 -0.041 0.000 0.995 71 S HN 0.480 nan 8.310 nan 0.000 0.468 72 V N 6.711 126.483 119.914 -0.237 0.000 2.421 72 V HA 0.102 4.222 4.120 0.000 0.000 0.271 72 V C 1.373 177.301 176.094 -0.277 0.000 1.031 72 V CA 0.243 62.307 62.300 -0.392 0.000 1.032 72 V CB -0.023 31.351 31.823 -0.748 0.000 1.009 72 V HN 0.906 nan 8.190 nan 0.000 0.477 73 I N 2.186 122.660 120.570 -0.160 0.000 2.731 73 I HA 0.359 4.529 4.170 0.000 0.000 0.260 73 I C 0.969 177.109 176.117 0.039 0.000 1.138 73 I CA 0.695 61.976 61.300 -0.032 0.000 1.461 73 I CB 0.301 38.288 38.000 -0.021 0.000 1.128 73 I HN 0.444 nan 8.210 nan 0.000 0.438 74 R N 2.048 122.532 120.500 -0.027 0.000 2.510 74 R HA 0.270 4.610 4.340 0.000 0.000 0.287 74 R C -2.085 174.210 176.300 -0.008 0.000 1.084 74 R CA -0.386 55.746 56.100 0.052 0.000 0.934 74 R CB 1.628 31.946 30.300 0.030 0.000 1.201 74 R HN 0.218 nan 8.270 nan 0.000 0.431 75 D N 1.189 121.643 120.400 0.090 0.000 2.414 75 D HA 0.363 5.003 4.640 0.000 0.000 0.232 75 D C -0.683 175.662 176.300 0.074 0.000 1.070 75 D CA -0.094 53.937 54.000 0.052 0.000 0.839 75 D CB 1.228 42.115 40.800 0.145 0.000 1.079 75 D HN 0.349 nan 8.370 nan 0.000 0.521 76 S N 3.049 118.758 115.700 0.016 0.000 3.073 76 S HA 0.045 4.515 4.470 0.000 0.000 0.252 76 S C 1.145 175.724 174.600 -0.034 0.000 0.953 76 S CA -0.385 57.806 58.200 -0.016 0.000 1.105 76 S CB 0.127 63.300 63.200 -0.045 0.000 1.070 76 S HN 0.458 nan 8.310 nan 0.000 0.574 77 L N 1.554 122.780 121.223 0.006 0.000 2.079 77 L HA 0.085 4.425 4.340 0.000 0.000 0.210 77 L C 1.225 178.150 176.870 0.092 0.000 1.081 77 L CA 2.060 56.924 54.840 0.039 0.000 0.752 77 L CB -0.185 41.876 42.059 0.003 0.000 0.896 77 L HN 0.440 nan 8.230 nan 0.000 0.433 78 L N -1.166 120.080 121.223 0.039 0.000 2.700 78 L HA 0.221 4.561 4.340 0.000 0.000 0.234 78 L C 0.231 177.032 176.870 -0.116 0.000 1.156 78 L CA -0.397 54.478 54.840 0.058 0.000 0.946 78 L CB -0.187 41.910 42.059 0.063 0.000 1.216 78 L HN 0.160 nan 8.230 nan 0.000 0.493 79 Q N 1.431 121.049 119.800 -0.302 0.000 2.256 79 Q HA 0.160 4.500 4.340 0.000 0.000 0.254 79 Q C -0.555 174.950 176.000 -0.824 0.000 0.916 79 Q CA -0.274 55.297 55.803 -0.386 0.000 0.932 79 Q CB 0.816 29.411 28.738 -0.238 0.000 1.207 79 Q HN 0.084 nan 8.270 nan 0.000 0.426 80 D N 3.367 123.459 120.400 -0.514 0.000 2.531 80 D HA 0.209 4.849 4.640 0.000 0.000 0.239 80 D C 0.932 176.999 176.300 -0.388 0.000 1.144 80 D CA 1.526 55.275 54.000 -0.419 0.000 0.869 80 D CB 0.757 41.512 40.800 -0.075 0.000 1.160 80 D HN 0.787 nan 8.370 nan 0.000 0.484 81 G N 3.909 112.556 108.800 -0.255 0.000 5.064 81 G HA2 -0.291 3.669 3.960 0.000 0.000 0.277 81 G HA3 -0.291 3.669 3.960 0.000 0.000 0.277 81 G C -0.085 174.833 174.900 0.029 0.000 1.580 81 G CA 0.063 45.170 45.100 0.012 0.000 1.109 81 G HN 0.616 nan 8.290 nan 0.000 0.695 82 E N 1.182 121.288 120.200 -0.157 0.000 1.861 82 E HA 0.569 4.919 4.350 0.000 0.000 0.263 82 E C -0.653 175.875 176.600 -0.121 0.000 1.137 82 E CA -0.672 55.683 56.400 -0.074 0.000 0.944 82 E CB -0.150 29.479 29.700 -0.119 0.000 1.092 82 E HN 0.305 nan 8.360 nan 0.000 0.420 83 F N 2.477 122.495 119.950 0.113 0.000 2.669 83 F HA 0.128 4.655 4.527 0.000 0.000 0.353 83 F C 0.377 176.214 175.800 0.062 0.000 1.192 83 F CA -0.380 57.663 58.000 0.073 0.000 1.317 83 F CB -0.042 39.001 39.000 0.072 0.000 1.652 83 F HN 0.334 nan 8.300 nan 0.000 0.608 84 S N 1.027 116.808 115.700 0.134 0.000 2.599 84 S HA 0.837 5.308 4.470 0.000 0.000 0.287 84 S C -0.803 173.803 174.600 0.010 0.000 1.105 84 S CA -0.913 57.339 58.200 0.085 0.000 0.899 84 S CB 2.626 65.886 63.200 0.101 0.000 1.100 84 S HN 0.344 nan 8.310 nan 0.000 0.482 85 M N 2.027 121.612 119.600 -0.025 0.000 2.324 85 M HA 0.500 4.981 4.480 0.000 0.000 0.288 85 M C -2.373 173.877 176.300 -0.084 0.000 1.097 85 M CA -0.325 54.927 55.300 -0.080 0.000 0.928 85 M CB 1.894 34.409 32.600 -0.142 0.000 1.648 85 M HN 0.712 nan 8.290 nan 0.000 0.460 86 D N 5.316 125.664 120.400 -0.087 0.000 2.256 86 D HA 0.707 5.347 4.640 0.000 0.000 0.246 86 D C -1.163 175.074 176.300 -0.105 0.000 1.042 86 D CA -0.057 53.901 54.000 -0.070 0.000 0.841 86 D CB 2.154 42.931 40.800 -0.038 0.000 1.223 86 D HN 0.479 nan 8.370 nan 0.000 0.470 87 L N 1.295 122.469 121.223 -0.081 0.000 2.376 87 L HA 0.559 4.899 4.340 0.000 0.000 0.258 87 L C -0.139 176.712 176.870 -0.032 0.000 1.013 87 L CA -0.816 53.972 54.840 -0.088 0.000 0.822 87 L CB 1.875 43.867 42.059 -0.111 0.000 1.388 87 L HN 0.055 nan 8.230 nan 0.000 0.413 88 R N -0.951 119.530 120.500 -0.031 0.000 2.832 88 R HA 0.709 5.049 4.340 0.000 0.000 0.271 88 R C -0.985 175.318 176.300 0.006 0.000 0.996 88 R CA -0.618 55.477 56.100 -0.009 0.000 0.977 88 R CB 2.063 32.343 30.300 -0.034 0.000 1.168 88 R HN 0.541 nan 8.270 nan 0.000 0.482 89 T N 2.577 117.146 114.554 0.025 0.000 2.723 89 T HA 0.147 4.497 4.350 0.000 0.000 0.297 89 T C -0.217 174.473 174.700 -0.017 0.000 0.925 89 T CA -0.230 61.896 62.100 0.042 0.000 1.030 89 T CB 0.162 69.119 68.868 0.148 0.000 0.905 89 T HN 0.216 nan 8.240 nan 0.000 0.502 90 K N 3.041 123.436 120.400 -0.007 0.000 2.062 90 K HA 0.035 4.355 4.320 0.000 0.000 0.251 90 K C 0.611 177.198 176.600 -0.022 0.000 1.113 90 K CA -0.034 56.242 56.287 -0.018 0.000 1.096 90 K CB -0.001 32.494 32.500 -0.007 0.000 1.099 90 K HN 0.350 nan 8.250 nan 0.000 0.350 91 S N 2.189 117.858 115.700 -0.051 0.000 4.120 91 S HA 0.000 4.470 4.470 0.000 0.000 0.196 91 S C 1.450 176.025 174.600 -0.041 0.000 1.447 91 S CA -0.510 57.657 58.200 -0.055 0.000 0.939 91 S CB -0.237 62.897 63.200 -0.110 0.000 1.496 91 S HN 0.652 nan 8.310 nan 0.000 0.460 92 T N 0.084 114.624 114.554 -0.023 0.000 2.833 92 T HA 0.076 4.426 4.350 0.000 0.000 0.269 92 T C 0.990 175.680 174.700 -0.016 0.000 1.054 92 T CA 0.810 62.900 62.100 -0.016 0.000 1.135 92 T CB -0.263 68.601 68.868 -0.006 0.000 0.869 92 T HN 0.516 nan 8.240 nan 0.000 0.466 93 G N -0.830 107.962 108.800 -0.014 0.000 2.452 93 G HA2 0.578 4.538 3.960 0.000 0.000 0.324 93 G HA3 0.578 4.538 3.960 0.000 0.000 0.324 93 G C 0.400 175.290 174.900 -0.017 0.000 1.214 93 G CA -0.158 44.935 45.100 -0.011 0.000 0.947 93 G HN 0.844 nan 8.290 nan 0.000 0.478 94 G N 0.545 109.335 108.800 -0.017 0.000 2.554 94 G HA2 0.262 4.222 3.960 0.000 0.000 0.253 94 G HA3 0.262 4.222 3.960 0.000 0.000 0.253 94 G C 0.739 175.618 174.900 -0.035 0.000 1.172 94 G CA 1.537 46.626 45.100 -0.020 0.000 0.950 94 G HN 2.126 nan 8.290 nan 0.000 0.557 95 A N -1.459 121.330 122.820 -0.052 0.000 1.519 95 A HA 0.566 4.886 4.320 0.000 0.000 0.210 95 A C -2.044 175.456 177.584 -0.139 0.000 1.889 95 A CA 1.442 53.433 52.037 -0.077 0.000 1.478 95 A CB -0.642 18.324 19.000 -0.056 0.000 1.432 95 A HN 1.251 nan 8.150 nan 0.000 0.340 96 P HA 0.237 nan 4.420 nan 0.000 0.258 96 P C -0.698 176.191 177.300 -0.685 0.000 1.187 96 P CA 1.389 64.283 63.100 -0.343 0.000 0.767 96 P CB 0.427 32.037 31.700 -0.150 0.000 0.770 97 T N 3.914 117.967 114.554 -0.835 0.000 2.841 97 T HA 0.628 4.978 4.350 0.000 0.000 0.283 97 T C -0.602 173.545 174.700 -0.922 0.000 1.000 97 T CA -0.125 61.504 62.100 -0.786 0.000 0.977 97 T CB 0.481 69.147 68.868 -0.337 0.000 0.979 97 T HN 0.107 nan 8.240 nan 0.000 0.446 98 F N 1.191 121.133 119.950 -0.013 0.000 2.577 98 F HA 0.486 5.013 4.527 0.000 0.000 0.318 98 F C 0.532 176.330 175.800 -0.003 0.000 1.065 98 F CA -1.243 56.752 58.000 -0.009 0.000 0.929 98 F CB 1.313 40.307 39.000 -0.010 0.000 1.237 98 F HN 0.395 nan 8.300 nan 0.000 0.468 99 N N 0.460 119.268 118.700 0.182 0.000 2.472 99 N HA 0.613 5.353 4.740 0.000 0.000 0.277 99 N C -1.388 174.198 175.510 0.126 0.000 1.081 99 N CA -0.452 52.658 53.050 0.099 0.000 0.973 99 N CB 1.636 40.152 38.487 0.047 0.000 1.105 99 N HN 0.228 nan 8.380 nan 0.000 0.470 100 V N 1.357 121.329 119.914 0.097 0.000 2.769 100 V HA 0.528 4.648 4.120 0.000 0.000 0.312 100 V C -0.176 175.942 176.094 0.040 0.000 1.061 100 V CA -0.480 61.887 62.300 0.112 0.000 0.931 100 V CB 2.252 34.163 31.823 0.147 0.000 1.010 100 V HN 0.633 nan 8.190 nan 0.000 0.433 101 T N 2.545 117.115 114.554 0.028 0.000 2.928 101 T HA 0.551 4.901 4.350 0.000 0.000 0.296 101 T C -0.966 173.699 174.700 -0.058 0.000 1.000 101 T CA -0.340 61.756 62.100 -0.007 0.000 0.989 101 T CB 1.697 70.586 68.868 0.035 0.000 1.005 101 T HN 0.350 nan 8.240 nan 0.000 0.442 102 V N 3.642 123.500 119.914 -0.093 0.000 2.417 102 V HA 0.614 4.734 4.120 0.000 0.000 0.291 102 V C 0.124 176.181 176.094 -0.062 0.000 1.024 102 V CA -0.519 61.700 62.300 -0.135 0.000 0.861 102 V CB 1.836 33.542 31.823 -0.195 0.000 0.985 102 V HN 0.964 nan 8.190 nan 0.000 0.436 103 T N 4.973 119.503 114.554 -0.040 0.000 2.863 103 T HA 0.480 4.830 4.350 0.000 0.000 0.285 103 T C -0.562 174.133 174.700 -0.009 0.000 1.009 103 T CA -0.665 61.453 62.100 0.031 0.000 0.989 103 T CB 1.751 70.669 68.868 0.083 0.000 1.004 103 T HN 0.632 nan 8.240 nan 0.000 0.455 104 K N 1.994 122.414 120.400 0.034 0.000 2.270 104 K HA 0.656 4.976 4.320 0.000 0.000 0.255 104 K C 0.143 176.705 176.600 -0.063 0.000 0.936 104 K CA -0.546 55.721 56.287 -0.034 0.000 0.809 104 K CB 1.128 33.594 32.500 -0.057 0.000 1.131 104 K HN 0.833 nan 8.250 nan 0.000 0.427 105 T N -1.045 113.495 114.554 -0.023 0.000 2.708 105 T HA 0.242 4.592 4.350 0.000 0.000 0.256 105 T C 0.726 175.433 174.700 0.011 0.000 0.946 105 T CA -0.489 61.573 62.100 -0.064 0.000 1.039 105 T CB 0.464 69.332 68.868 0.001 0.000 1.557 105 T HN 0.471 nan 8.240 nan 0.000 0.576 106 D N 0.465 120.857 120.400 -0.014 0.000 2.117 106 D HA -0.004 4.636 4.640 0.000 0.000 0.198 106 D C 1.546 177.798 176.300 -0.079 0.000 0.982 106 D CA 1.180 55.167 54.000 -0.023 0.000 0.828 106 D CB 0.168 40.934 40.800 -0.057 0.000 0.967 106 D HN 0.524 nan 8.370 nan 0.000 0.464 107 K N -0.285 120.066 120.400 -0.082 0.000 2.450 107 K HA 0.082 4.402 4.320 0.000 0.000 0.206 107 K C 0.732 177.125 176.600 -0.345 0.000 1.148 107 K CA 0.110 56.239 56.287 -0.264 0.000 1.014 107 K CB 1.564 34.060 32.500 -0.007 0.000 0.966 107 K HN 0.071 nan 8.250 nan 0.000 0.566 108 T N -1.626 112.881 114.554 -0.078 0.000 2.864 108 T HA 0.615 4.965 4.350 0.000 0.000 0.289 108 T C -1.255 173.465 174.700 0.032 0.000 1.082 108 T CA -0.881 61.123 62.100 -0.161 0.000 1.009 108 T CB 1.492 70.127 68.868 -0.388 0.000 1.234 108 T HN -0.213 nan 8.240 nan 0.000 0.526 109 L N 1.675 122.815 121.223 -0.138 0.000 2.409 109 L HA 0.611 4.951 4.340 0.000 0.000 0.272 109 L C -0.613 176.142 176.870 -0.192 0.000 0.980 109 L CA -0.990 53.751 54.840 -0.166 0.000 0.826 109 L CB 1.822 43.750 42.059 -0.218 0.000 1.268 109 L HN 0.730 nan 8.230 nan 0.000 0.407 110 V N 4.919 124.755 119.914 -0.130 0.000 2.394 110 V HA 0.528 4.648 4.120 0.000 0.000 0.282 110 V C -0.087 175.927 176.094 -0.134 0.000 1.031 110 V CA -0.635 61.606 62.300 -0.098 0.000 0.881 110 V CB 1.563 33.378 31.823 -0.012 0.000 0.982 110 V HN 0.446 nan 8.190 nan 0.000 0.451 111 L N 5.778 126.885 121.223 -0.192 0.000 2.334 111 L HA 0.661 5.001 4.340 0.000 0.000 0.276 111 L C -0.422 176.407 176.870 -0.067 0.000 1.014 111 L CA -0.137 54.498 54.840 -0.341 0.000 0.815 111 L CB 1.709 43.227 42.059 -0.903 0.000 1.268 111 L HN 0.453 nan 8.230 nan 0.000 0.428 112 L N 3.455 124.714 121.223 0.061 0.000 2.464 112 L HA 0.603 4.943 4.340 0.000 0.000 0.266 112 L C -1.308 175.752 176.870 0.317 0.000 0.965 112 L CA -0.414 54.571 54.840 0.242 0.000 0.833 112 L CB 2.239 44.375 42.059 0.128 0.000 1.296 112 L HN 0.699 nan 8.230 nan 0.000 0.405 113 M N 2.769 122.539 119.600 0.283 0.000 2.259 113 M HA 0.553 5.033 4.480 0.000 0.000 0.304 113 M C -0.265 176.052 176.300 0.028 0.000 1.019 113 M CA -0.409 54.974 55.300 0.139 0.000 0.922 113 M CB 1.928 34.495 32.600 -0.054 0.000 1.600 113 M HN 0.657 nan 8.290 nan 0.000 0.433 114 G N 3.657 112.491 108.800 0.057 0.000 2.477 114 G HA2 0.427 4.387 3.960 0.000 0.000 0.304 114 G HA3 0.427 4.387 3.960 0.000 0.000 0.304 114 G C -0.792 174.111 174.900 0.005 0.000 1.175 114 G CA -0.657 44.469 45.100 0.043 0.000 0.907 114 G HN 0.729 nan 8.290 nan 0.000 0.509 115 K N -0.136 120.266 120.400 0.002 0.000 2.132 115 K HA 0.096 4.416 4.320 0.000 0.000 0.240 115 K C 0.454 177.166 176.600 0.187 0.000 1.036 115 K CA -0.208 56.076 56.287 -0.005 0.000 0.888 115 K CB 0.762 33.259 32.500 -0.005 0.000 1.071 115 K HN 0.634 nan 8.250 nan 0.000 0.502 116 E N -0.051 120.323 120.200 0.290 0.000 2.480 116 E HA -0.078 4.272 4.350 0.000 0.000 0.258 116 E C 0.598 177.291 176.600 0.156 0.000 0.984 116 E CA 0.977 57.577 56.400 0.333 0.000 0.930 116 E CB -0.030 29.847 29.700 0.296 0.000 0.936 116 E HN 0.717 nan 8.360 nan 0.000 0.466 117 G N 2.779 111.646 108.800 0.112 0.000 2.199 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 117 G C 0.242 175.190 174.900 0.081 0.000 0.982 117 G CA 0.108 45.250 45.100 0.071 0.000 0.632 117 G HN 0.550 nan 8.290 nan 0.000 0.529 118 V N 1.598 121.572 119.914 0.100 0.000 2.529 118 V HA 0.304 4.424 4.120 0.000 0.000 0.292 118 V C 1.063 177.227 176.094 0.115 0.000 1.028 118 V CA -0.049 62.314 62.300 0.105 0.000 1.074 118 V CB 0.845 32.725 31.823 0.097 0.000 0.958 118 V HN 0.489 nan 8.190 nan 0.000 0.481 119 H N 3.707 122.801 119.070 0.040 0.000 3.034 119 H HA 0.146 4.702 4.556 0.000 0.000 0.324 119 H C 1.392 176.743 175.328 0.038 0.000 1.015 119 H CA 0.963 57.030 56.048 0.033 0.000 1.429 119 H CB 1.062 30.840 29.762 0.026 0.000 1.429 119 H HN 0.775 nan 8.280 nan 0.000 0.585 120 G N 3.219 111.909 108.800 -0.184 0.000 2.469 120 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 120 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 120 G C 1.723 176.678 174.900 0.091 0.000 1.150 120 G CA 0.599 45.670 45.100 -0.049 0.000 0.763 120 G HN 0.767 nan 8.290 nan 0.000 0.561 121 G N 0.186 109.144 108.800 0.264 0.000 2.509 121 G HA2 -0.014 3.947 3.960 0.000 0.000 0.218 121 G HA3 -0.014 3.947 3.960 0.000 0.000 0.218 121 G C 1.696 176.703 174.900 0.179 0.000 1.124 121 G CA 0.569 45.809 45.100 0.234 0.000 0.776 121 G HN 0.427 nan 8.290 nan 0.000 0.547 122 L N 0.306 121.655 121.223 0.210 0.000 2.072 122 L HA 0.054 4.395 4.340 0.000 0.000 0.205 122 L C 2.516 179.451 176.870 0.108 0.000 1.079 122 L CA 0.687 55.602 54.840 0.126 0.000 0.752 122 L CB -0.046 42.086 42.059 0.122 0.000 0.906 122 L HN 0.062 nan 8.230 nan 0.000 0.436 123 I N -0.291 120.346 120.570 0.111 0.000 2.439 123 I HA -0.244 3.926 4.170 0.000 0.000 0.251 123 I C 2.280 178.456 176.117 0.099 0.000 1.139 123 I CA 1.079 62.437 61.300 0.097 0.000 1.438 123 I CB -1.696 36.359 38.000 0.091 0.000 1.085 123 I HN 0.428 nan 8.210 nan 0.000 0.427 124 N N 1.774 120.533 118.700 0.099 0.000 2.106 124 N HA -0.223 4.517 4.740 0.000 0.000 0.188 124 N C 1.883 177.478 175.510 0.142 0.000 1.029 124 N CA 1.344 54.455 53.050 0.101 0.000 0.848 124 N CB 0.013 38.543 38.487 0.071 0.000 1.007 124 N HN 0.362 nan 8.380 nan 0.000 0.423 125 K N 1.029 121.506 120.400 0.129 0.000 2.009 125 K HA -0.146 4.174 4.320 0.000 0.000 0.210 125 K C 1.826 178.527 176.600 0.168 0.000 1.049 125 K CA 1.159 57.538 56.287 0.153 0.000 0.929 125 K CB -0.008 32.555 32.500 0.105 0.000 0.714 125 K HN 0.057 nan 8.250 nan 0.000 0.440 126 K N 0.586 121.058 120.400 0.120 0.000 2.032 126 K HA -0.187 4.133 4.320 0.000 0.000 0.209 126 K C 2.390 179.052 176.600 0.104 0.000 1.048 126 K CA 1.478 57.823 56.287 0.096 0.000 0.927 126 K CB -0.868 31.679 32.500 0.079 0.000 0.712 126 K HN 0.332 nan 8.250 nan 0.000 0.441 127 C N 0.645 120.016 119.300 0.118 0.000 2.440 127 C HA -0.131 4.329 4.460 0.000 0.000 0.278 127 C C 2.694 177.756 174.990 0.120 0.000 1.295 127 C CA 0.407 59.490 59.018 0.108 0.000 1.738 127 C CB -1.012 26.785 27.740 0.096 0.000 1.987 127 C HN 0.509 nan 8.230 nan 0.000 0.492 128 Y N 1.619 121.959 120.300 0.066 0.000 2.242 128 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 128 Y C 2.282 178.236 175.900 0.089 0.000 1.137 128 Y CA 2.154 60.300 58.100 0.077 0.000 1.181 128 Y CB -0.467 38.036 38.460 0.072 0.000 0.989 128 Y HN 0.435 nan 8.280 nan 0.000 0.527 129 E N -0.547 119.627 120.200 -0.044 0.000 2.152 129 E HA -0.201 4.149 4.350 0.000 0.000 0.192 129 E C 2.012 178.573 176.600 -0.065 0.000 0.983 129 E CA 1.238 57.578 56.400 -0.101 0.000 0.818 129 E CB -0.188 29.544 29.700 0.052 0.000 0.758 129 E HN 0.503 nan 8.360 nan 0.000 0.467 130 M N 0.981 120.583 119.600 0.004 0.000 2.132 130 M HA -0.035 4.446 4.480 0.000 0.000 0.263 130 M C 2.081 178.450 176.300 0.115 0.000 1.065 130 M CA 1.734 57.090 55.300 0.093 0.000 1.122 130 M CB -0.147 32.527 32.600 0.123 0.000 1.365 130 M HN 0.022 nan 8.290 nan 0.000 0.411 131 A N -1.307 121.517 122.820 0.007 0.000 2.015 131 A HA -0.085 4.235 4.320 0.000 0.000 0.219 131 A C 2.310 179.848 177.584 -0.076 0.000 1.163 131 A CA 1.825 53.853 52.037 -0.014 0.000 0.646 131 A CB -1.174 17.803 19.000 -0.039 0.000 0.806 131 A HN 0.595 nan 8.150 nan 0.000 0.448 132 S N -1.211 114.364 115.700 -0.208 0.000 2.383 132 S HA -0.211 4.259 4.470 0.000 0.000 0.227 132 S C 1.975 176.562 174.600 -0.021 0.000 1.026 132 S CA 1.710 59.790 58.200 -0.200 0.000 0.981 132 S CB -0.458 62.530 63.200 -0.354 0.000 0.818 132 S HN 0.847 nan 8.310 nan 0.000 0.472 133 H N 0.804 119.853 119.070 -0.034 0.000 2.389 133 H HA 0.133 4.689 4.556 0.000 0.000 0.299 133 H C 1.901 177.281 175.328 0.087 0.000 1.081 133 H CA 1.800 57.869 56.048 0.036 0.000 1.345 133 H CB -0.352 29.447 29.762 0.061 0.000 1.393 133 H HN 0.339 nan 8.280 nan 0.000 0.520 134 L N 0.366 121.633 121.223 0.072 0.000 2.056 134 L HA -0.150 4.190 4.340 0.000 0.000 0.207 134 L C 2.738 179.647 176.870 0.064 0.000 1.078 134 L CA 1.776 56.662 54.840 0.077 0.000 0.749 134 L CB -0.328 41.833 42.059 0.170 0.000 0.901 134 L HN 0.446 nan 8.230 nan 0.000 0.433 135 R N -0.169 120.340 120.500 0.015 0.000 2.153 135 R HA -0.064 4.276 4.340 0.000 0.000 0.218 135 R C 2.096 178.384 176.300 -0.019 0.000 1.072 135 R CA 0.632 56.729 56.100 -0.005 0.000 0.990 135 R CB -0.370 29.896 30.300 -0.057 0.000 0.889 135 R HN 0.240 nan 8.270 nan 0.000 0.452 136 R N 0.687 121.163 120.500 -0.041 0.000 2.189 136 R HA 0.105 4.445 4.340 0.000 0.000 0.218 136 R C 0.798 177.067 176.300 -0.052 0.000 1.074 136 R CA 1.032 57.109 56.100 -0.040 0.000 0.991 136 R CB 0.200 30.479 30.300 -0.035 0.000 0.883 136 R HN 0.158 nan 8.270 nan 0.000 0.457 137 S N 0.728 116.384 115.700 -0.073 0.000 2.614 137 S HA 0.071 4.541 4.470 0.000 0.000 0.230 137 S C -0.147 174.497 174.600 0.073 0.000 0.952 137 S CA -0.188 57.995 58.200 -0.028 0.000 0.949 137 S CB 0.489 63.620 63.200 -0.115 0.000 0.786 137 S HN 0.259 nan 8.310 nan 0.000 0.478 138 Q N -0.776 119.040 119.800 0.026 0.000 2.503 138 Q HA -0.206 4.134 4.340 0.000 0.000 0.267 138 Q C -0.812 175.145 176.000 -0.071 0.000 1.030 138 Q CA 0.803 56.590 55.803 -0.027 0.000 1.041 138 Q CB -1.663 27.034 28.738 -0.067 0.000 1.406 138 Q HN 0.611 nan 8.270 nan 0.000 0.524 139 Y N 0.000 120.308 120.300 0.013 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 139 Y CB 0.000 38.561 38.460 0.168 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758