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 1rq3_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.103 125.339 121.223 0.022 0.000 2.361 2 L HA 0.446 4.793 4.340 0.011 0.000 0.278 2 L C 0.956 177.836 176.870 0.017 0.000 1.113 2 L CA 0.255 55.114 54.840 0.032 0.000 0.849 2 L CB 1.267 43.361 42.059 0.058 0.000 1.155 2 L HN 0.871 nan 8.230 nan 0.000 0.452 3 S N 3.205 118.912 115.700 0.011 0.000 2.624 3 S HA 0.333 4.809 4.470 0.011 0.000 0.263 3 S C -1.804 172.796 174.600 0.001 0.000 1.287 3 S CA -1.154 57.048 58.200 0.003 0.000 0.990 3 S CB 1.112 64.311 63.200 -0.000 0.000 0.950 3 S HN 0.372 nan 8.310 nan 0.000 0.561 4 P HA -0.067 nan 4.420 nan 0.000 0.216 4 P C 1.585 178.880 177.300 -0.009 0.000 1.153 4 P CA 2.034 65.130 63.100 -0.006 0.000 0.858 4 P CB -0.268 31.429 31.700 -0.006 0.000 0.789 5 A N -0.271 122.544 122.820 -0.008 0.000 1.902 5 A HA -0.221 4.105 4.320 0.011 0.000 0.217 5 A C 2.011 179.588 177.584 -0.011 0.000 1.181 5 A CA 1.981 54.012 52.037 -0.009 0.000 0.623 5 A CB -1.383 17.612 19.000 -0.009 0.000 0.818 5 A HN 0.098 nan 8.150 nan 0.000 0.443 6 D N 0.018 120.414 120.400 -0.007 0.000 2.104 6 D HA -0.151 4.496 4.640 0.011 0.000 0.194 6 D C 1.929 178.213 176.300 -0.027 0.000 0.994 6 D CA 1.583 55.580 54.000 -0.005 0.000 0.830 6 D CB -0.280 40.528 40.800 0.014 0.000 0.959 6 D HN 0.522 nan 8.370 nan 0.000 0.452 7 K N 0.029 120.412 120.400 -0.027 0.000 2.057 7 K HA -0.064 4.263 4.320 0.011 0.000 0.207 7 K C 2.229 178.794 176.600 -0.058 0.000 1.049 7 K CA 1.204 57.459 56.287 -0.053 0.000 0.931 7 K CB -0.216 32.265 32.500 -0.032 0.000 0.714 7 K HN 0.033 nan 8.250 nan 0.000 0.440 8 T N 1.465 115.999 114.554 -0.033 0.000 2.746 8 T HA -0.100 4.257 4.350 0.011 0.000 0.267 8 T C 1.593 176.280 174.700 -0.022 0.000 1.039 8 T CA 1.305 63.391 62.100 -0.024 0.000 1.142 8 T CB -0.239 68.621 68.868 -0.014 0.000 0.866 8 T HN 0.190 nan 8.240 nan 0.000 0.444 9 N N 0.830 119.516 118.700 -0.023 0.000 2.120 9 N HA -0.051 4.695 4.740 0.011 0.000 0.188 9 N C 1.975 177.476 175.510 -0.016 0.000 1.024 9 N CA 0.751 53.793 53.050 -0.013 0.000 0.852 9 N CB -0.709 37.770 38.487 -0.013 0.000 1.003 9 N HN 0.198 nan 8.380 nan 0.000 0.424 10 V N 1.607 121.479 119.914 -0.070 0.000 2.307 10 V HA -0.190 3.937 4.120 0.011 0.000 0.245 10 V C 2.182 178.223 176.094 -0.089 0.000 1.045 10 V CA 1.460 63.670 62.300 -0.150 0.000 1.024 10 V CB -0.361 31.208 31.823 -0.424 0.000 0.651 10 V HN 0.290 nan 8.190 nan 0.000 0.449 11 K N 0.204 120.556 120.400 -0.081 0.000 2.063 11 K HA -0.188 4.139 4.320 0.011 0.000 0.208 11 K C 2.297 178.931 176.600 0.057 0.000 1.048 11 K CA 1.611 57.895 56.287 -0.005 0.000 0.928 11 K CB -0.447 32.042 32.500 -0.018 0.000 0.713 11 K HN 0.488 nan 8.250 nan 0.000 0.442 12 A N 1.439 124.283 122.820 0.039 0.000 1.858 12 A HA -0.126 4.201 4.320 0.011 0.000 0.216 12 A C 2.394 180.027 177.584 0.082 0.000 1.190 12 A CA 1.887 53.954 52.037 0.051 0.000 0.617 12 A CB -0.851 18.170 19.000 0.035 0.000 0.827 12 A HN 0.340 nan 8.150 nan 0.000 0.443 13 A N -1.599 121.285 122.820 0.106 0.000 1.883 13 A HA -0.224 4.103 4.320 0.011 0.000 0.217 13 A C 2.172 179.867 177.584 0.184 0.000 1.186 13 A CA 1.456 53.584 52.037 0.151 0.000 0.624 13 A CB -0.945 18.170 19.000 0.192 0.000 0.822 13 A HN 0.835 nan 8.150 nan 0.000 0.444 14 W N 0.598 121.904 121.300 0.010 0.000 2.402 14 W HA -0.092 4.576 4.660 0.012 0.000 0.286 14 W C 2.131 178.662 176.519 0.019 0.000 1.221 14 W CA 1.160 58.516 57.345 0.018 0.000 1.257 14 W CB -0.307 29.137 29.460 -0.026 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 G N 1.037 109.907 108.800 0.118 0.000 2.440 15 G HA2 -0.300 3.666 3.960 0.011 0.000 0.218 15 G HA3 -0.300 3.666 3.960 0.011 0.000 0.218 15 G C 1.599 176.476 174.900 -0.039 0.000 1.154 15 G CA 0.851 45.969 45.100 0.030 0.000 0.767 15 G HN 0.122 nan 8.290 nan 0.000 0.552 16 K N 0.184 120.572 120.400 -0.020 0.000 2.155 16 K HA 0.055 4.381 4.320 0.011 0.000 0.203 16 K C 2.584 179.144 176.600 -0.067 0.000 1.052 16 K CA 0.495 56.771 56.287 -0.018 0.000 0.948 16 K CB -0.441 32.078 32.500 0.032 0.000 0.728 16 K HN 0.265 nan 8.250 nan 0.000 0.448 17 V N 1.014 120.820 119.914 -0.180 0.000 2.282 17 V HA -0.264 3.863 4.120 0.011 0.000 0.249 17 V C 1.873 177.753 176.094 -0.357 0.000 1.057 17 V CA 2.050 64.156 62.300 -0.323 0.000 1.032 17 V CB -1.222 30.119 31.823 -0.804 0.000 0.645 17 V HN 0.650 nan 8.190 nan 0.000 0.447 18 G N -0.015 108.575 108.800 -0.351 0.000 2.660 18 G HA2 -0.380 3.587 3.960 0.011 0.000 0.321 18 G HA3 -0.380 3.587 3.960 0.011 0.000 0.321 18 G C 1.076 175.774 174.900 -0.336 0.000 1.246 18 G CA 0.816 45.752 45.100 -0.272 0.000 1.000 18 G HN 1.277 nan 8.290 nan 0.000 0.550 19 A N -0.936 121.645 122.820 -0.398 0.000 2.235 19 A HA 0.252 4.578 4.320 0.011 0.000 0.208 19 A C 1.690 178.951 177.584 -0.539 0.000 1.172 19 A CA 1.670 53.455 52.037 -0.420 0.000 0.786 19 A CB -0.407 18.357 19.000 -0.394 0.000 0.804 19 A HN 0.693 nan 8.150 nan 0.000 0.479 20 H N -0.643 118.146 119.070 -0.467 0.000 2.539 20 H HA 0.237 4.800 4.556 0.011 0.000 0.267 20 H C 2.278 177.089 175.328 -0.862 0.000 0.982 20 H CA 0.564 56.163 56.048 -0.748 0.000 1.146 20 H CB -0.285 28.785 29.762 -1.153 0.000 1.382 20 H HN 0.540 nan 8.280 nan 0.000 0.577 21 A N 1.115 123.624 122.820 -0.519 0.000 1.896 21 A HA -0.229 4.098 4.320 0.011 0.000 0.220 21 A C 2.810 180.299 177.584 -0.159 0.000 1.206 21 A CA 2.075 53.897 52.037 -0.359 0.000 0.647 21 A CB -1.253 17.647 19.000 -0.168 0.000 0.828 21 A HN 0.477 nan 8.150 nan 0.000 0.455 22 G N -0.992 107.734 108.800 -0.123 0.000 2.418 22 G HA2 -0.177 3.789 3.960 0.011 0.000 0.217 22 G HA3 -0.177 3.789 3.960 0.011 0.000 0.217 22 G C 1.423 176.308 174.900 -0.025 0.000 1.158 22 G CA 1.022 46.098 45.100 -0.040 0.000 0.771 22 G HN 0.689 nan 8.290 nan 0.000 0.545 23 E N -0.411 119.743 120.200 -0.077 0.000 2.077 23 E HA -0.125 4.231 4.350 0.011 0.000 0.193 23 E C 2.273 178.950 176.600 0.128 0.000 0.989 23 E CA 0.942 57.339 56.400 -0.004 0.000 0.800 23 E CB -0.200 29.479 29.700 -0.035 0.000 0.746 23 E HN 0.470 nan 8.360 nan 0.000 0.452 24 Y N 0.508 120.735 120.300 -0.122 0.000 2.200 24 Y HA -0.062 4.495 4.550 0.011 0.000 0.290 24 Y C 2.554 178.441 175.900 -0.022 0.000 1.137 24 Y CA 0.987 59.015 58.100 -0.121 0.000 1.163 24 Y CB -1.327 37.034 38.460 -0.165 0.000 0.988 24 Y HN 0.077 nan 8.280 nan 0.000 0.518 25 G N -0.111 108.792 108.800 0.171 0.000 2.446 25 G HA2 -0.259 3.708 3.960 0.011 0.000 0.217 25 G HA3 -0.259 3.708 3.960 0.011 0.000 0.217 25 G C 1.994 176.930 174.900 0.061 0.000 1.168 25 G CA 1.556 46.723 45.100 0.112 0.000 0.771 25 G HN 0.462 nan 8.290 nan 0.000 0.551 26 A N 0.587 123.445 122.820 0.064 0.000 1.902 26 A HA -0.044 4.283 4.320 0.011 0.000 0.217 26 A C 2.186 179.806 177.584 0.060 0.000 1.181 26 A CA 2.072 54.145 52.037 0.059 0.000 0.623 26 A CB -0.492 18.540 19.000 0.055 0.000 0.818 26 A HN 0.516 nan 8.150 nan 0.000 0.443 27 E N -0.100 120.147 120.200 0.078 0.000 2.077 27 E HA -0.112 4.244 4.350 0.011 0.000 0.193 27 E C 2.099 178.713 176.600 0.023 0.000 0.989 27 E CA 1.012 57.456 56.400 0.073 0.000 0.800 27 E CB -0.267 29.493 29.700 0.100 0.000 0.746 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 A N 1.014 123.842 122.820 0.013 0.000 1.933 28 A HA -0.150 4.177 4.320 0.011 0.000 0.218 28 A C 2.183 179.709 177.584 -0.098 0.000 1.175 28 A CA 1.173 53.195 52.037 -0.026 0.000 0.628 28 A CB -0.607 18.397 19.000 0.006 0.000 0.814 28 A HN 0.307 nan 8.150 nan 0.000 0.444 29 L N -0.943 120.201 121.223 -0.132 0.000 2.027 29 L HA -0.198 4.149 4.340 0.011 0.000 0.206 29 L C 2.662 179.291 176.870 -0.402 0.000 1.074 29 L CA 1.855 56.474 54.840 -0.368 0.000 0.745 29 L CB -0.551 41.357 42.059 -0.253 0.000 0.898 29 L HN 0.587 nan 8.230 nan 0.000 0.433 30 E N 0.520 120.681 120.200 -0.066 0.000 2.058 30 E HA -0.259 4.097 4.350 0.011 0.000 0.194 30 E C 2.364 178.980 176.600 0.027 0.000 0.997 30 E CA 1.308 57.761 56.400 0.087 0.000 0.801 30 E CB 0.059 29.850 29.700 0.151 0.000 0.746 30 E HN 0.339 nan 8.360 nan 0.000 0.450 31 R N -0.045 120.442 120.500 -0.022 0.000 2.105 31 R HA -0.158 4.189 4.340 0.011 0.000 0.239 31 R C 2.553 178.837 176.300 -0.028 0.000 1.135 31 R CA 1.802 57.883 56.100 -0.032 0.000 0.967 31 R CB -0.362 29.909 30.300 -0.047 0.000 0.861 31 R HN 0.371 nan 8.270 nan 0.000 0.442 32 M N -0.025 119.534 119.600 -0.069 0.000 2.099 32 M HA -0.147 4.340 4.480 0.011 0.000 0.262 32 M C 1.366 177.705 176.300 0.064 0.000 1.067 32 M CA 1.723 57.039 55.300 0.028 0.000 1.124 32 M CB -0.004 32.514 32.600 -0.137 0.000 1.353 32 M HN 0.013 nan 8.290 nan 0.000 0.410 33 F N 0.681 120.680 119.950 0.082 0.000 2.171 33 F HA -0.167 4.366 4.527 0.010 0.000 0.300 33 F C 2.098 177.919 175.800 0.035 0.000 1.090 33 F CA 1.210 59.245 58.000 0.058 0.000 1.293 33 F CB -1.024 37.984 39.000 0.013 0.000 1.013 33 F HN 0.163 nan 8.300 nan 0.000 0.486 34 L N -1.647 119.673 121.223 0.162 0.000 2.127 34 L HA -0.105 4.242 4.340 0.011 0.000 0.203 34 L C 2.374 179.207 176.870 -0.061 0.000 1.080 34 L CA 0.934 55.806 54.840 0.054 0.000 0.768 34 L CB -0.569 41.504 42.059 0.023 0.000 0.924 34 L HN -0.021 nan 8.230 nan 0.000 0.444 35 S N -0.786 114.800 115.700 -0.190 0.000 2.414 35 S HA 0.059 4.536 4.470 0.011 0.000 0.227 35 S C 0.211 174.365 174.600 -0.743 0.000 1.022 35 S CA 0.720 58.590 58.200 -0.549 0.000 0.958 35 S CB 0.096 62.756 63.200 -0.899 0.000 0.797 35 S HN 0.177 nan 8.310 nan 0.000 0.493 36 F N 0.769 120.772 119.950 0.088 0.000 2.622 36 F HA 0.396 4.930 4.527 0.011 0.000 0.338 36 F C -2.330 173.550 175.800 0.133 0.000 1.334 36 F CA -2.486 55.572 58.000 0.096 0.000 1.179 36 F CB 1.017 40.070 39.000 0.089 0.000 1.471 36 F HN -0.063 nan 8.300 nan 0.000 0.576 37 P HA -0.158 nan 4.420 nan 0.000 0.223 37 P C 1.684 179.106 177.300 0.205 0.000 1.144 37 P CA 1.512 64.728 63.100 0.193 0.000 0.783 37 P CB -0.207 31.560 31.700 0.112 0.000 0.771 38 T N -3.872 110.810 114.554 0.213 0.000 3.007 38 T HA -0.121 4.235 4.350 0.011 0.000 0.270 38 T C 1.638 176.482 174.700 0.239 0.000 1.107 38 T CA 1.718 63.924 62.100 0.177 0.000 1.118 38 T CB -1.666 67.295 68.868 0.155 0.000 0.889 38 T HN 0.246 nan 8.240 nan 0.000 0.506 39 T N 0.122 114.881 114.554 0.343 0.000 2.995 39 T HA 0.069 4.426 4.350 0.011 0.000 0.269 39 T C 1.756 176.808 174.700 0.588 0.000 1.091 39 T CA 0.500 62.887 62.100 0.478 0.000 1.128 39 T CB -0.453 68.671 68.868 0.427 0.000 0.891 39 T HN 0.430 nan 8.240 nan 0.000 0.492 40 K N 1.435 122.087 120.400 0.419 0.000 2.360 40 K HA -0.059 4.267 4.320 0.011 0.000 0.201 40 K C 2.512 179.203 176.600 0.152 0.000 1.046 40 K CA 1.495 57.926 56.287 0.239 0.000 0.945 40 K CB -0.455 32.063 32.500 0.029 0.000 0.750 40 K HN 0.690 nan 8.250 nan 0.000 0.464 41 T N -1.851 112.737 114.554 0.057 0.000 2.977 41 T HA -0.153 4.203 4.350 0.011 0.000 0.271 41 T C 1.429 175.950 174.700 -0.299 0.000 1.105 41 T CA 0.886 62.891 62.100 -0.160 0.000 1.116 41 T CB -0.282 68.402 68.868 -0.306 0.000 0.878 41 T HN 0.187 nan 8.240 nan 0.000 0.509 42 Y N 0.034 120.324 120.300 -0.016 0.000 2.511 42 Y HA 0.421 4.978 4.550 0.012 0.000 0.279 42 Y C 0.427 175.976 175.900 -0.585 0.000 1.157 42 Y CA -0.902 57.023 58.100 -0.291 0.000 1.300 42 Y CB 0.087 38.298 38.460 -0.414 0.000 1.052 42 Y HN 0.252 nan 8.280 nan 0.000 0.529 43 F N 0.171 120.069 119.950 -0.086 0.000 2.761 43 F HA 0.343 4.877 4.527 0.011 0.000 0.367 43 F C -1.773 173.880 175.800 -0.245 0.000 1.386 43 F CA -2.121 55.636 58.000 -0.405 0.000 1.177 43 F CB 0.523 39.088 39.000 -0.726 0.000 1.092 43 F HN -0.121 nan 8.300 nan 0.000 0.517 44 P HA -0.184 nan 4.420 nan 0.000 0.226 44 P C 1.172 178.564 177.300 0.154 0.000 1.153 44 P CA 1.556 64.706 63.100 0.083 0.000 0.777 44 P CB -0.145 31.591 31.700 0.061 0.000 0.794 45 H N -2.999 116.126 119.070 0.090 0.000 2.548 45 H HA 0.173 4.736 4.556 0.011 0.000 0.265 45 H C 0.177 175.707 175.328 0.336 0.000 0.969 45 H CA -0.421 55.728 56.048 0.168 0.000 1.155 45 H CB -0.723 29.131 29.762 0.154 0.000 1.394 45 H HN 0.001 nan 8.280 nan 0.000 0.570 46 F N 2.130 121.932 119.950 -0.247 0.000 2.399 46 F HA 0.227 4.759 4.527 0.009 0.000 0.328 46 F C 0.688 176.413 175.800 -0.125 0.000 1.084 46 F CA -1.712 56.165 58.000 -0.205 0.000 1.053 46 F CB 1.097 39.950 39.000 -0.246 0.000 1.209 46 F HN -0.012 nan 8.300 nan 0.000 0.502 47 D N 2.748 123.160 120.400 0.019 0.000 2.325 47 D HA 0.150 4.796 4.640 0.011 0.000 0.251 47 D C 0.333 176.620 176.300 -0.022 0.000 1.196 47 D CA 0.177 54.169 54.000 -0.014 0.000 0.866 47 D CB 0.640 41.413 40.800 -0.045 0.000 1.101 47 D HN 0.482 nan 8.370 nan 0.000 0.476 48 L N 2.903 124.098 121.223 -0.047 0.000 2.741 48 L HA 0.072 4.419 4.340 0.011 0.000 0.237 48 L C 1.064 177.917 176.870 -0.028 0.000 1.178 48 L CA -0.280 54.499 54.840 -0.103 0.000 0.973 48 L CB -0.151 41.737 42.059 -0.286 0.000 1.255 48 L HN 0.289 nan 8.230 nan 0.000 0.498 49 S N -1.958 113.740 115.700 -0.004 0.000 2.593 49 S HA 0.050 4.527 4.470 0.011 0.000 0.269 49 S C 0.074 174.711 174.600 0.062 0.000 1.334 49 S CA -0.516 57.705 58.200 0.035 0.000 1.015 49 S CB 0.634 63.849 63.200 0.024 0.000 0.912 49 S HN 0.323 nan 8.310 nan 0.000 0.541 50 H N 0.936 120.018 119.070 0.020 0.000 3.034 50 H HA 0.357 4.920 4.556 0.011 0.000 0.324 50 H C 1.647 176.988 175.328 0.021 0.000 1.015 50 H CA 1.536 57.601 56.048 0.028 0.000 1.429 50 H CB -0.314 29.461 29.762 0.022 0.000 1.429 50 H HN 1.226 nan 8.280 nan 0.000 0.585 51 G N 3.339 111.746 108.800 -0.654 0.000 2.189 51 G HA2 -0.341 3.625 3.960 0.011 0.000 0.267 51 G HA3 -0.341 3.625 3.960 0.011 0.000 0.267 51 G C 0.501 175.289 174.900 -0.187 0.000 0.975 51 G CA 0.697 45.525 45.100 -0.453 0.000 0.644 51 G HN 1.143 nan 8.290 nan 0.000 0.537 52 S N -0.205 115.424 115.700 -0.120 0.000 2.573 52 S HA 0.586 5.062 4.470 0.011 0.000 0.277 52 S C 1.706 176.248 174.600 -0.097 0.000 1.346 52 S CA 0.586 58.733 58.200 -0.089 0.000 1.034 52 S CB 1.651 64.806 63.200 -0.073 0.000 0.879 52 S HN 1.736 nan 8.310 nan 0.000 0.528 53 A N 2.029 124.787 122.820 -0.103 0.000 2.067 53 A HA 0.005 4.332 4.320 0.011 0.000 0.217 53 A C 2.278 179.777 177.584 -0.142 0.000 1.156 53 A CA 1.041 53.018 52.037 -0.100 0.000 0.683 53 A CB -0.720 18.230 19.000 -0.084 0.000 0.808 53 A HN 0.933 nan 8.150 nan 0.000 0.455 54 Q N -0.523 119.124 119.800 -0.255 0.000 2.119 54 Q HA -0.101 4.246 4.340 0.011 0.000 0.201 54 Q C 2.045 177.866 176.000 -0.299 0.000 0.972 54 Q CA 1.599 57.100 55.803 -0.503 0.000 0.847 54 Q CB -0.232 27.870 28.738 -1.060 0.000 0.903 54 Q HN 0.500 nan 8.270 nan 0.000 0.433 55 V N 1.096 120.958 119.914 -0.086 0.000 2.358 55 V HA -0.258 3.869 4.120 0.011 0.000 0.246 55 V C 2.015 178.179 176.094 0.116 0.000 1.047 55 V CA 1.691 64.082 62.300 0.151 0.000 1.035 55 V CB -0.413 31.511 31.823 0.168 0.000 0.658 55 V HN 0.287 nan 8.190 nan 0.000 0.452 56 K N 0.329 120.747 120.400 0.029 0.000 2.009 56 K HA -0.153 4.173 4.320 0.011 0.000 0.210 56 K C 2.266 178.894 176.600 0.046 0.000 1.049 56 K CA 1.690 57.991 56.287 0.024 0.000 0.929 56 K CB -0.745 31.747 32.500 -0.013 0.000 0.714 56 K HN 0.550 nan 8.250 nan 0.000 0.440 57 G N 0.243 109.066 108.800 0.038 0.000 2.422 57 G HA2 -0.290 3.676 3.960 0.011 0.000 0.218 57 G HA3 -0.290 3.676 3.960 0.011 0.000 0.218 57 G C 1.334 176.323 174.900 0.149 0.000 1.146 57 G CA 1.129 46.267 45.100 0.063 0.000 0.769 57 G HN 0.334 nan 8.290 nan 0.000 0.547 58 H N 0.835 119.971 119.070 0.110 0.000 2.389 58 H HA 0.043 4.604 4.556 0.010 0.000 0.299 58 H C 2.669 178.103 175.328 0.177 0.000 1.081 58 H CA 1.590 57.770 56.048 0.221 0.000 1.345 58 H CB -0.573 29.446 29.762 0.429 0.000 1.393 58 H HN 0.214 nan 8.280 nan 0.000 0.520 59 G N 0.508 109.335 108.800 0.045 0.000 2.442 59 G HA2 -0.315 3.651 3.960 0.011 0.000 0.219 59 G HA3 -0.315 3.651 3.960 0.011 0.000 0.219 59 G C 1.742 176.646 174.900 0.007 0.000 1.141 59 G CA 0.810 45.906 45.100 -0.007 0.000 0.763 59 G HN 0.436 nan 8.290 nan 0.000 0.554 60 K N 0.416 120.836 120.400 0.033 0.000 2.057 60 K HA -0.094 4.232 4.320 0.011 0.000 0.207 60 K C 2.490 179.122 176.600 0.052 0.000 1.049 60 K CA 1.446 57.757 56.287 0.041 0.000 0.931 60 K CB -0.160 32.364 32.500 0.040 0.000 0.714 60 K HN 0.202 nan 8.250 nan 0.000 0.440 61 K N 0.056 120.487 120.400 0.052 0.000 2.057 61 K HA -0.085 4.241 4.320 0.011 0.000 0.206 61 K C 1.977 178.604 176.600 0.045 0.000 1.050 61 K CA 1.198 57.529 56.287 0.073 0.000 0.935 61 K CB 0.023 32.607 32.500 0.139 0.000 0.715 61 K HN -0.036 nan 8.250 nan 0.000 0.439 62 V N 1.066 120.956 119.914 -0.039 0.000 2.295 62 V HA -0.267 3.859 4.120 0.011 0.000 0.246 62 V C 2.258 178.398 176.094 0.076 0.000 1.049 62 V CA 2.101 64.391 62.300 -0.017 0.000 1.024 62 V CB -0.667 31.092 31.823 -0.106 0.000 0.648 62 V HN 0.388 nan 8.190 nan 0.000 0.447 63 A N -0.071 122.821 122.820 0.120 0.000 1.940 63 A HA -0.261 4.066 4.320 0.011 0.000 0.219 63 A C 1.941 179.685 177.584 0.266 0.000 1.176 63 A CA 2.126 54.320 52.037 0.263 0.000 0.631 63 A CB -0.638 18.499 19.000 0.228 0.000 0.814 63 A HN 0.558 nan 8.150 nan 0.000 0.446 64 D N 0.011 120.509 120.400 0.163 0.000 2.144 64 D HA 0.007 4.653 4.640 0.011 0.000 0.200 64 D C 2.181 178.549 176.300 0.113 0.000 0.978 64 D CA 1.358 55.446 54.000 0.146 0.000 0.833 64 D CB -0.420 40.441 40.800 0.102 0.000 0.961 64 D HN 0.430 nan 8.370 nan 0.000 0.470 65 A N 0.603 123.473 122.820 0.083 0.000 1.933 65 A HA -0.115 4.211 4.320 0.011 0.000 0.218 65 A C 2.319 179.910 177.584 0.010 0.000 1.175 65 A CA 0.851 52.915 52.037 0.045 0.000 0.628 65 A CB -0.703 18.323 19.000 0.043 0.000 0.814 65 A HN 0.206 nan 8.150 nan 0.000 0.444 66 L N -0.844 120.378 121.223 -0.003 0.000 2.056 66 L HA -0.151 4.196 4.340 0.011 0.000 0.207 66 L C 2.771 179.496 176.870 -0.242 0.000 1.078 66 L CA 1.744 56.495 54.840 -0.148 0.000 0.749 66 L CB -0.960 40.939 42.059 -0.266 0.000 0.901 66 L HN 0.342 nan 8.230 nan 0.000 0.433 67 T N -0.646 113.900 114.554 -0.015 0.000 2.759 67 T HA -0.203 4.154 4.350 0.011 0.000 0.269 67 T C 1.683 176.428 174.700 0.075 0.000 1.042 67 T CA 1.797 63.971 62.100 0.123 0.000 1.140 67 T CB -0.326 68.784 68.868 0.405 0.000 0.864 67 T HN 0.278 nan 8.240 nan 0.000 0.455 68 N N 1.187 119.936 118.700 0.081 0.000 2.188 68 N HA 0.009 4.755 4.740 0.011 0.000 0.184 68 N C 1.875 177.465 175.510 0.133 0.000 1.018 68 N CA 1.283 54.396 53.050 0.105 0.000 0.858 68 N CB -0.383 38.117 38.487 0.021 0.000 0.989 68 N HN 0.358 nan 8.380 nan 0.000 0.426 69 A N -0.135 122.725 122.820 0.067 0.000 1.898 69 A HA -0.037 4.289 4.320 0.011 0.000 0.216 69 A C 2.366 180.055 177.584 0.174 0.000 1.181 69 A CA 1.434 53.542 52.037 0.118 0.000 0.620 69 A CB -0.837 18.210 19.000 0.078 0.000 0.819 69 A HN 0.161 nan 8.150 nan 0.000 0.442 70 V N -0.102 119.840 119.914 0.046 0.000 2.343 70 V HA -0.248 3.878 4.120 0.011 0.000 0.247 70 V C 3.013 179.093 176.094 -0.024 0.000 1.051 70 V CA 1.935 64.158 62.300 -0.129 0.000 1.036 70 V CB -1.139 30.486 31.823 -0.330 0.000 0.654 70 V HN 0.607 nan 8.190 nan 0.000 0.451 71 A N -0.831 122.023 122.820 0.057 0.000 1.969 71 A HA -0.168 4.159 4.320 0.011 0.000 0.218 71 A C 1.609 179.149 177.584 -0.072 0.000 1.169 71 A CA 1.422 53.479 52.037 0.032 0.000 0.635 71 A CB -0.556 18.506 19.000 0.102 0.000 0.810 71 A HN 0.705 nan 8.150 nan 0.000 0.445 72 H N -1.449 117.630 119.070 0.015 0.000 2.577 72 H HA 0.311 4.875 4.556 0.013 0.000 0.306 72 H C 1.187 176.532 175.328 0.027 0.000 1.109 72 H CA 0.089 56.148 56.048 0.019 0.000 1.063 72 H CB 0.214 29.987 29.762 0.018 0.000 1.535 72 H HN 0.150 nan 8.280 nan 0.000 0.532 73 V N 0.123 120.088 119.914 0.085 0.000 2.688 73 V HA -0.212 3.914 4.120 0.011 0.000 0.256 73 V C 1.126 177.263 176.094 0.071 0.000 1.084 73 V CA 2.015 64.371 62.300 0.093 0.000 1.103 73 V CB 0.051 31.892 31.823 0.030 0.000 0.688 73 V HN 0.548 nan 8.190 nan 0.000 0.480 74 D N -0.631 119.795 120.400 0.042 0.000 2.340 74 D HA 0.040 4.686 4.640 0.011 0.000 0.220 74 D C 0.564 176.888 176.300 0.040 0.000 1.039 74 D CA 0.703 54.720 54.000 0.030 0.000 0.866 74 D CB 0.386 41.190 40.800 0.007 0.000 0.913 74 D HN 0.561 nan 8.370 nan 0.000 0.523 75 D N -0.381 120.060 120.400 0.069 0.000 3.007 75 D HA 0.136 4.782 4.640 0.011 0.000 0.363 75 D C 1.372 177.718 176.300 0.076 0.000 1.474 75 D CA -0.096 53.948 54.000 0.074 0.000 0.767 75 D CB 0.047 40.909 40.800 0.103 0.000 1.227 75 D HN -0.182 nan 8.370 nan 0.000 0.471 76 M N 0.094 119.727 119.600 0.055 0.000 2.086 76 M HA -0.019 4.468 4.480 0.011 0.000 0.261 76 M C -0.838 175.456 176.300 -0.010 0.000 1.067 76 M CA 1.744 57.060 55.300 0.027 0.000 1.116 76 M CB -0.903 31.701 32.600 0.005 0.000 1.348 76 M HN 0.092 nan 8.290 nan 0.000 0.407 77 P HA -0.120 nan 4.420 nan 0.000 0.216 77 P C 0.560 177.850 177.300 -0.018 0.000 1.150 77 P CA 1.442 64.526 63.100 -0.026 0.000 0.843 77 P CB -0.165 31.523 31.700 -0.020 0.000 0.787 78 N N -0.905 117.793 118.700 -0.003 0.000 2.135 78 N HA -0.055 4.691 4.740 0.011 0.000 0.186 78 N C 1.751 177.244 175.510 -0.028 0.000 1.027 78 N CA 1.257 54.306 53.050 -0.002 0.000 0.849 78 N CB -0.754 37.745 38.487 0.019 0.000 1.002 78 N HN -0.027 nan 8.380 nan 0.000 0.425 79 A N 0.086 122.877 122.820 -0.049 0.000 1.972 79 A HA 0.000 4.327 4.320 0.011 0.000 0.219 79 A C 1.517 179.032 177.584 -0.115 0.000 1.169 79 A CA 1.038 52.981 52.037 -0.156 0.000 0.635 79 A CB -0.345 18.496 19.000 -0.266 0.000 0.810 79 A HN 0.258 nan 8.150 nan 0.000 0.446 80 L N 0.335 121.517 121.223 -0.069 0.000 2.818 80 L HA 0.061 4.408 4.340 0.011 0.000 0.243 80 L C 2.113 178.967 176.870 -0.028 0.000 1.185 80 L CA 0.501 55.311 54.840 -0.051 0.000 0.988 80 L CB 0.138 42.159 42.059 -0.065 0.000 1.292 80 L HN 0.464 nan 8.230 nan 0.000 0.519 81 S N 0.404 116.091 115.700 -0.022 0.000 2.370 81 S HA -0.227 4.250 4.470 0.011 0.000 0.226 81 S C 2.202 176.810 174.600 0.013 0.000 1.033 81 S CA 1.042 59.239 58.200 -0.005 0.000 1.011 81 S CB -0.255 62.946 63.200 0.000 0.000 0.852 81 S HN 0.397 nan 8.310 nan 0.000 0.457 82 A N 2.121 124.951 122.820 0.017 0.000 1.877 82 A HA 0.112 4.438 4.320 0.011 0.000 0.216 82 A C 2.352 179.975 177.584 0.064 0.000 1.186 82 A CA 1.484 53.543 52.037 0.037 0.000 0.620 82 A CB -0.910 18.110 19.000 0.032 0.000 0.822 82 A HN 0.530 nan 8.150 nan 0.000 0.443 83 L N -0.828 120.442 121.223 0.077 0.000 2.141 83 L HA -0.139 4.207 4.340 0.011 0.000 0.209 83 L C 2.903 179.897 176.870 0.208 0.000 1.094 83 L CA 1.350 56.290 54.840 0.167 0.000 0.763 83 L CB -0.366 41.776 42.059 0.137 0.000 0.908 83 L HN 0.497 nan 8.230 nan 0.000 0.437 84 S N -0.246 115.499 115.700 0.074 0.000 2.368 84 S HA -0.202 4.274 4.470 0.011 0.000 0.225 84 S C 1.598 176.206 174.600 0.013 0.000 1.030 84 S CA 1.622 59.844 58.200 0.036 0.000 0.999 84 S CB -0.136 63.053 63.200 -0.017 0.000 0.844 84 S HN 0.406 nan 8.310 nan 0.000 0.459 85 D N 0.977 121.375 120.400 -0.003 0.000 2.117 85 D HA -0.062 4.585 4.640 0.011 0.000 0.197 85 D C 1.906 178.159 176.300 -0.078 0.000 0.987 85 D CA 0.730 54.688 54.000 -0.071 0.000 0.829 85 D CB -0.585 40.255 40.800 0.067 0.000 0.961 85 D HN 0.322 nan 8.370 nan 0.000 0.460 86 L N 0.595 121.831 121.223 0.023 0.000 2.012 86 L HA -0.202 4.144 4.340 0.011 0.000 0.210 86 L C 1.981 178.796 176.870 -0.092 0.000 1.073 86 L CA 1.988 56.821 54.840 -0.013 0.000 0.748 86 L CB -0.683 41.380 42.059 0.006 0.000 0.891 86 L HN 0.062 nan 8.230 nan 0.000 0.431 87 H N -0.951 118.108 119.070 -0.020 0.000 2.389 87 H HA 0.071 4.632 4.556 0.008 0.000 0.299 87 H C 2.129 177.318 175.328 -0.231 0.000 1.081 87 H CA 1.408 57.469 56.048 0.023 0.000 1.345 87 H CB -0.346 29.561 29.762 0.242 0.000 1.393 87 H HN 0.488 nan 8.280 nan 0.000 0.520 88 A N 0.159 122.809 122.820 -0.283 0.000 1.929 88 A HA -0.133 4.193 4.320 0.011 0.000 0.216 88 A C 1.328 178.564 177.584 -0.581 0.000 1.176 88 A CA 1.524 53.108 52.037 -0.755 0.000 0.628 88 A CB -0.114 18.502 19.000 -0.640 0.000 0.816 88 A HN 0.450 nan 8.150 nan 0.000 0.444 89 H N -1.879 117.089 119.070 -0.171 0.000 2.750 89 H HA 0.207 4.766 4.556 0.006 0.000 0.263 89 H C 1.647 176.909 175.328 -0.110 0.000 0.964 89 H CA 1.142 57.115 56.048 -0.127 0.000 1.205 89 H CB 0.428 30.146 29.762 -0.075 0.000 1.454 89 H HN 0.625 nan 8.280 nan 0.000 0.503 90 K N 0.756 121.139 120.400 -0.029 0.000 2.354 90 K HA 0.130 4.456 4.320 0.011 0.000 0.210 90 K C 1.638 178.184 176.600 -0.091 0.000 1.184 90 K CA 0.067 56.324 56.287 -0.050 0.000 0.880 90 K CB 0.293 32.763 32.500 -0.049 0.000 1.328 90 K HN 0.001 nan 8.250 nan 0.000 0.466 91 L N 1.034 122.173 121.223 -0.141 0.000 2.044 91 L HA 0.086 4.432 4.340 0.011 0.000 0.205 91 L C 0.551 177.381 176.870 -0.067 0.000 1.075 91 L CA 0.790 55.545 54.840 -0.143 0.000 0.747 91 L CB -0.305 41.593 42.059 -0.268 0.000 0.903 91 L HN 0.266 nan 8.230 nan 0.000 0.435 92 R N -0.380 120.059 120.500 -0.102 0.000 3.336 92 R HA -0.126 4.220 4.340 0.011 0.000 0.260 92 R C -0.748 175.622 176.300 0.118 0.000 1.032 92 R CA -0.211 55.837 56.100 -0.088 0.000 0.693 92 R CB -2.137 28.119 30.300 -0.074 0.000 1.134 92 R HN 0.088 nan 8.270 nan 0.000 0.433 93 V N 1.141 121.136 119.914 0.134 0.000 2.555 93 V HA 0.019 4.145 4.120 0.011 0.000 0.286 93 V C 1.169 177.397 176.094 0.224 0.000 1.044 93 V CA -0.185 62.059 62.300 -0.093 0.000 1.026 93 V CB 1.284 32.902 31.823 -0.342 0.000 0.981 93 V HN 0.211 nan 8.190 nan 0.000 0.480 94 D N 6.338 126.846 120.400 0.181 0.000 2.455 94 D HA 0.050 4.697 4.640 0.011 0.000 0.241 94 D C -1.586 174.833 176.300 0.198 0.000 1.138 94 D CA -1.214 52.932 54.000 0.243 0.000 0.877 94 D CB 1.941 42.879 40.800 0.230 0.000 1.187 94 D HN 0.257 nan 8.370 nan 0.000 0.451 95 P HA -0.154 nan 4.420 nan 0.000 0.218 95 P C 1.470 178.866 177.300 0.159 0.000 1.146 95 P CA 0.573 63.734 63.100 0.101 0.000 0.813 95 P CB 0.286 31.905 31.700 -0.134 0.000 0.778 96 V N -0.589 119.375 119.914 0.084 0.000 2.594 96 V HA -0.248 3.879 4.120 0.011 0.000 0.253 96 V C 1.680 177.782 176.094 0.013 0.000 1.069 96 V CA 1.982 64.305 62.300 0.038 0.000 1.082 96 V CB -1.500 30.337 31.823 0.024 0.000 0.680 96 V HN 0.199 nan 8.190 nan 0.000 0.469 97 N N -0.191 118.507 118.700 -0.002 0.000 2.396 97 N HA -0.048 4.699 4.740 0.011 0.000 0.180 97 N C 1.538 176.914 175.510 -0.223 0.000 1.028 97 N CA 0.902 53.868 53.050 -0.140 0.000 0.893 97 N CB -0.284 38.068 38.487 -0.225 0.000 0.967 97 N HN 0.432 nan 8.380 nan 0.000 0.440 98 F N 1.531 121.416 119.950 -0.109 0.000 2.161 98 F HA -0.097 4.436 4.527 0.010 0.000 0.300 98 F C 2.059 177.798 175.800 -0.102 0.000 1.089 98 F CA 1.066 58.998 58.000 -0.114 0.000 1.282 98 F CB -0.140 38.770 39.000 -0.149 0.000 1.010 98 F HN -0.039 nan 8.300 nan 0.000 0.485 99 K N 0.202 120.634 120.400 0.052 0.000 2.097 99 K HA -0.136 4.191 4.320 0.011 0.000 0.206 99 K C 1.987 178.543 176.600 -0.073 0.000 1.049 99 K CA 1.218 57.497 56.287 -0.014 0.000 0.933 99 K CB -0.389 32.080 32.500 -0.052 0.000 0.717 99 K HN 0.326 nan 8.250 nan 0.000 0.442 100 L N 0.369 121.484 121.223 -0.181 0.000 2.044 100 L HA -0.149 4.197 4.340 0.011 0.000 0.205 100 L C 2.406 179.221 176.870 -0.092 0.000 1.075 100 L CA 0.450 55.091 54.840 -0.332 0.000 0.747 100 L CB -0.436 41.296 42.059 -0.545 0.000 0.903 100 L HN 0.132 nan 8.230 nan 0.000 0.435 101 L N -0.500 120.677 121.223 -0.077 0.000 2.093 101 L HA -0.135 4.211 4.340 0.011 0.000 0.208 101 L C 2.565 179.448 176.870 0.023 0.000 1.085 101 L CA 1.656 56.475 54.840 -0.035 0.000 0.755 101 L CB -0.496 41.515 42.059 -0.081 0.000 0.904 101 L HN 0.071 nan 8.230 nan 0.000 0.435 102 S N -1.222 114.503 115.700 0.042 0.000 2.356 102 S HA -0.277 4.199 4.470 0.011 0.000 0.223 102 S C 1.938 176.614 174.600 0.125 0.000 1.032 102 S CA 1.464 59.711 58.200 0.078 0.000 1.005 102 S CB -0.621 62.622 63.200 0.072 0.000 0.867 102 S HN 0.768 nan 8.310 nan 0.000 0.449 103 H N 0.739 119.834 119.070 0.043 0.000 2.319 103 H HA -0.094 4.468 4.556 0.011 0.000 0.299 103 H C 2.150 177.531 175.328 0.089 0.000 1.092 103 H CA 1.854 57.951 56.048 0.081 0.000 1.302 103 H CB -0.857 28.953 29.762 0.081 0.000 1.373 103 H HN 0.374 nan 8.280 nan 0.000 0.497 104 C N 0.212 119.494 119.300 -0.030 0.000 2.422 104 C HA -0.071 4.395 4.460 0.011 0.000 0.279 104 C C 2.814 177.751 174.990 -0.088 0.000 1.305 104 C CA 0.518 59.476 59.018 -0.100 0.000 1.757 104 C CB -1.071 26.681 27.740 0.019 0.000 1.962 104 C HN 0.551 nan 8.230 nan 0.000 0.499 105 L N 0.409 121.625 121.223 -0.012 0.000 2.056 105 L HA -0.065 4.282 4.340 0.011 0.000 0.207 105 L C 2.375 179.254 176.870 0.017 0.000 1.078 105 L CA 1.719 56.583 54.840 0.041 0.000 0.749 105 L CB -1.413 40.716 42.059 0.116 0.000 0.901 105 L HN 0.375 nan 8.230 nan 0.000 0.433 106 L N -1.565 119.665 121.223 0.011 0.000 2.046 106 L HA -0.212 4.135 4.340 0.011 0.000 0.208 106 L C 2.517 179.233 176.870 -0.257 0.000 1.077 106 L CA 0.683 55.519 54.840 -0.007 0.000 0.747 106 L CB -0.516 41.608 42.059 0.109 0.000 0.896 106 L HN 0.052 nan 8.230 nan 0.000 0.432 107 V N -0.552 119.184 119.914 -0.297 0.000 2.343 107 V HA -0.286 3.840 4.120 0.011 0.000 0.247 107 V C 2.554 178.450 176.094 -0.330 0.000 1.051 107 V CA 2.318 64.405 62.300 -0.354 0.000 1.036 107 V CB -0.691 30.922 31.823 -0.349 0.000 0.654 107 V HN 0.489 nan 8.190 nan 0.000 0.451 108 T N 0.531 114.945 114.554 -0.234 0.000 2.684 108 T HA -0.170 4.186 4.350 0.011 0.000 0.267 108 T C 1.873 176.410 174.700 -0.271 0.000 1.036 108 T CA 1.682 63.663 62.100 -0.198 0.000 1.148 108 T CB -0.313 68.488 68.868 -0.112 0.000 0.863 108 T HN 0.304 nan 8.240 nan 0.000 0.436 109 L N 0.697 121.768 121.223 -0.253 0.000 2.017 109 L HA -0.084 4.263 4.340 0.011 0.000 0.208 109 L C 3.090 179.682 176.870 -0.463 0.000 1.073 109 L CA 1.283 55.978 54.840 -0.242 0.000 0.745 109 L CB -0.743 41.311 42.059 -0.008 0.000 0.894 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N 0.048 122.340 122.820 -0.880 0.000 1.972 110 A HA -0.159 4.168 4.320 0.011 0.000 0.219 110 A C 2.507 179.778 177.584 -0.522 0.000 1.169 110 A CA 1.702 53.087 52.037 -1.088 0.000 0.635 110 A CB -0.608 17.598 19.000 -1.323 0.000 0.810 110 A HN 0.418 nan 8.150 nan 0.000 0.446 111 A N -1.705 120.837 122.820 -0.464 0.000 1.969 111 A HA -0.137 4.189 4.320 0.011 0.000 0.218 111 A C 1.986 179.270 177.584 -0.500 0.000 1.169 111 A CA 1.472 53.238 52.037 -0.453 0.000 0.635 111 A CB -0.628 18.069 19.000 -0.505 0.000 0.810 111 A HN 0.674 nan 8.150 nan 0.000 0.445 112 H N -1.865 116.987 119.070 -0.363 0.000 2.648 112 H HA 0.337 4.900 4.556 0.011 0.000 0.265 112 H C -0.108 175.122 175.328 -0.163 0.000 0.961 112 H CA 0.329 56.191 56.048 -0.310 0.000 1.185 112 H CB 0.466 29.874 29.762 -0.590 0.000 1.449 112 H HN 0.283 nan 8.280 nan 0.000 0.523 113 L N 2.717 123.910 121.223 -0.050 0.000 2.732 113 L HA 0.186 4.532 4.340 0.011 0.000 0.246 113 L C -1.685 175.209 176.870 0.041 0.000 1.407 113 L CA -1.299 53.558 54.840 0.028 0.000 0.861 113 L CB 1.473 43.581 42.059 0.082 0.000 1.161 113 L HN -0.042 nan 8.230 nan 0.000 0.510 114 P HA -0.198 nan 4.420 nan 0.000 0.215 114 P C 1.488 178.837 177.300 0.081 0.000 1.157 114 P CA 1.471 64.589 63.100 0.029 0.000 0.868 114 P CB 0.451 32.145 31.700 -0.011 0.000 0.788 115 A N -0.008 122.849 122.820 0.062 0.000 1.969 115 A HA -0.172 4.154 4.320 0.011 0.000 0.218 115 A C 2.035 179.668 177.584 0.083 0.000 1.169 115 A CA 1.662 53.737 52.037 0.063 0.000 0.635 115 A CB -1.122 17.905 19.000 0.044 0.000 0.810 115 A HN 0.143 nan 8.150 nan 0.000 0.445 116 E N -1.623 118.640 120.200 0.106 0.000 2.371 116 E HA 0.091 4.448 4.350 0.011 0.000 0.194 116 E C 0.173 176.867 176.600 0.157 0.000 1.012 116 E CA 0.026 56.495 56.400 0.115 0.000 0.860 116 E CB -0.099 29.672 29.700 0.119 0.000 0.811 116 E HN 0.548 nan 8.360 nan 0.000 0.502 117 F N 2.364 122.328 119.950 0.023 0.000 2.660 117 F HA 0.123 4.656 4.527 0.010 0.000 0.342 117 F C 0.301 176.128 175.800 0.045 0.000 1.195 117 F CA -0.526 57.488 58.000 0.024 0.000 1.300 117 F CB -0.497 38.491 39.000 -0.019 0.000 1.616 117 F HN -0.198 nan 8.300 nan 0.000 0.592 118 T N 0.342 114.854 114.554 -0.070 0.000 2.828 118 T HA 0.247 4.603 4.350 0.011 0.000 0.290 118 T C -1.576 173.030 174.700 -0.156 0.000 1.019 118 T CA -1.593 60.471 62.100 -0.061 0.000 1.031 118 T CB 1.198 70.048 68.868 -0.029 0.000 1.001 118 T HN 0.081 nan 8.240 nan 0.000 0.531 119 P HA -0.084 nan 4.420 nan 0.000 0.216 119 P C 1.638 178.872 177.300 -0.110 0.000 1.153 119 P CA 1.628 64.679 63.100 -0.082 0.000 0.858 119 P CB -0.295 31.379 31.700 -0.043 0.000 0.789 120 A N -0.973 121.798 122.820 -0.082 0.000 1.930 120 A HA -0.115 4.212 4.320 0.011 0.000 0.217 120 A C 2.287 179.826 177.584 -0.075 0.000 1.175 120 A CA 1.520 53.516 52.037 -0.069 0.000 0.627 120 A CB -1.531 17.444 19.000 -0.041 0.000 0.815 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.701 119.152 119.914 -0.102 0.000 2.453 121 V HA -0.246 3.881 4.120 0.011 0.000 0.247 121 V C 2.348 178.355 176.094 -0.145 0.000 1.048 121 V CA 2.048 64.290 62.300 -0.096 0.000 1.049 121 V CB -1.032 30.747 31.823 -0.074 0.000 0.672 121 V HN 0.846 nan 8.190 nan 0.000 0.457 122 H N 0.398 119.155 119.070 -0.520 0.000 2.319 122 H HA -0.231 4.332 4.556 0.011 0.000 0.297 122 H C 2.267 177.490 175.328 -0.175 0.000 1.097 122 H CA 1.577 57.270 56.048 -0.592 0.000 1.285 122 H CB 0.101 29.406 29.762 -0.763 0.000 1.368 122 H HN 0.420 nan 8.280 nan 0.000 0.495 123 A N 0.173 122.949 122.820 -0.073 0.000 1.883 123 A HA -0.193 4.134 4.320 0.011 0.000 0.217 123 A C 2.613 180.206 177.584 0.016 0.000 1.186 123 A CA 1.929 53.927 52.037 -0.065 0.000 0.624 123 A CB -0.853 18.096 19.000 -0.085 0.000 0.822 123 A HN 0.519 nan 8.150 nan 0.000 0.444 124 S N -0.067 115.643 115.700 0.017 0.000 2.368 124 S HA -0.096 4.381 4.470 0.011 0.000 0.225 124 S C 1.842 176.512 174.600 0.116 0.000 1.030 124 S CA 1.452 59.680 58.200 0.047 0.000 0.999 124 S CB -0.485 62.725 63.200 0.016 0.000 0.844 124 S HN 0.484 nan 8.310 nan 0.000 0.459 125 L N 1.090 122.399 121.223 0.143 0.000 2.046 125 L HA -0.166 4.181 4.340 0.011 0.000 0.208 125 L C 2.413 179.444 176.870 0.268 0.000 1.077 125 L CA 1.473 56.458 54.840 0.242 0.000 0.747 125 L CB -0.540 41.682 42.059 0.272 0.000 0.896 125 L HN 0.273 nan 8.230 nan 0.000 0.432 126 D N 0.031 120.566 120.400 0.226 0.000 2.144 126 D HA -0.178 4.468 4.640 0.011 0.000 0.200 126 D C 2.169 178.541 176.300 0.119 0.000 0.978 126 D CA 1.254 55.365 54.000 0.186 0.000 0.833 126 D CB 0.195 41.105 40.800 0.183 0.000 0.961 126 D HN 0.099 nan 8.370 nan 0.000 0.470 127 K N -0.831 119.635 120.400 0.109 0.000 2.057 127 K HA -0.118 4.208 4.320 0.011 0.000 0.207 127 K C 2.021 178.681 176.600 0.099 0.000 1.049 127 K CA 0.899 57.232 56.287 0.078 0.000 0.931 127 K CB -0.324 32.215 32.500 0.065 0.000 0.714 127 K HN 0.183 nan 8.250 nan 0.000 0.440 128 F N 2.003 121.952 119.950 -0.001 0.000 2.102 128 F HA -0.170 4.363 4.527 0.010 0.000 0.298 128 F C 1.720 177.500 175.800 -0.033 0.000 1.105 128 F CA 1.378 59.364 58.000 -0.024 0.000 1.239 128 F CB -0.337 38.648 39.000 -0.026 0.000 0.991 128 F HN -0.116 nan 8.300 nan 0.000 0.474 129 L N 0.011 121.147 121.223 -0.145 0.000 2.083 129 L HA -0.192 4.155 4.340 0.011 0.000 0.209 129 L C 2.797 179.552 176.870 -0.193 0.000 1.083 129 L CA 1.116 55.810 54.840 -0.242 0.000 0.752 129 L CB -1.291 40.758 42.059 -0.016 0.000 0.899 129 L HN 0.280 nan 8.230 nan 0.000 0.433 130 A N -0.469 122.290 122.820 -0.103 0.000 1.902 130 A HA -0.182 4.144 4.320 0.011 0.000 0.217 130 A C 2.515 180.005 177.584 -0.156 0.000 1.181 130 A CA 2.086 54.064 52.037 -0.099 0.000 0.623 130 A CB -0.537 18.434 19.000 -0.048 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 S N -0.430 115.169 115.700 -0.169 0.000 2.368 131 S HA -0.106 4.370 4.470 0.011 0.000 0.224 131 S C 1.876 176.325 174.600 -0.253 0.000 1.029 131 S CA 1.280 59.375 58.200 -0.175 0.000 0.988 131 S CB -0.474 62.653 63.200 -0.121 0.000 0.838 131 S HN 0.326 nan 8.310 nan 0.000 0.462 132 V N 1.924 121.609 119.914 -0.382 0.000 2.332 132 V HA -0.187 3.940 4.120 0.011 0.000 0.248 132 V C 2.462 178.363 176.094 -0.323 0.000 1.055 132 V CA 1.947 64.013 62.300 -0.390 0.000 1.038 132 V CB -0.926 30.569 31.823 -0.547 0.000 0.651 132 V HN 0.435 nan 8.190 nan 0.000 0.450 133 S N -0.559 114.960 115.700 -0.302 0.000 2.368 133 S HA -0.219 4.258 4.470 0.011 0.000 0.225 133 S C 2.078 176.378 174.600 -0.499 0.000 1.030 133 S CA 1.993 59.955 58.200 -0.396 0.000 0.999 133 S CB -0.439 62.628 63.200 -0.222 0.000 0.844 133 S HN 0.683 nan 8.310 nan 0.000 0.459 134 T N 1.989 116.343 114.554 -0.334 0.000 2.708 134 T HA -0.060 4.297 4.350 0.011 0.000 0.266 134 T C 1.929 176.458 174.700 -0.283 0.000 1.037 134 T CA 1.223 63.150 62.100 -0.288 0.000 1.146 134 T CB -0.398 68.355 68.868 -0.191 0.000 0.865 134 T HN 0.173 nan 8.240 nan 0.000 0.435 135 V N 1.497 121.261 119.914 -0.251 0.000 2.343 135 V HA -0.086 4.040 4.120 0.011 0.000 0.247 135 V C 2.406 178.362 176.094 -0.231 0.000 1.051 135 V CA 1.406 63.586 62.300 -0.200 0.000 1.036 135 V CB -0.577 31.149 31.823 -0.162 0.000 0.654 135 V HN 0.464 nan 8.190 nan 0.000 0.451 136 L N 0.536 121.557 121.223 -0.337 0.000 2.362 136 L HA -0.077 4.270 4.340 0.011 0.000 0.219 136 L C 2.070 178.714 176.870 -0.378 0.000 1.134 136 L CA 1.732 56.353 54.840 -0.365 0.000 0.807 136 L CB -0.645 41.104 42.059 -0.515 0.000 0.927 136 L HN 0.582 nan 8.230 nan 0.000 0.447 137 T N -5.598 108.633 114.554 -0.539 0.000 3.129 137 T HA 0.059 4.416 4.350 0.011 0.000 0.267 137 T C 1.580 176.098 174.700 -0.303 0.000 1.018 137 T CA 0.330 62.036 62.100 -0.657 0.000 0.903 137 T CB 0.211 68.475 68.868 -1.008 0.000 1.067 137 T HN 0.259 nan 8.240 nan 0.000 0.549 138 S N 1.788 117.390 115.700 -0.163 0.000 2.453 138 S HA 0.071 4.548 4.470 0.011 0.000 0.231 138 S C 1.475 176.076 174.600 0.000 0.000 1.005 138 S CA 0.078 58.226 58.200 -0.087 0.000 0.949 138 S CB -0.397 62.753 63.200 -0.083 0.000 0.774 138 S HN 0.543 nan 8.310 nan 0.000 0.510 139 K N -0.325 120.110 120.400 0.059 0.000 2.440 139 K HA 0.261 4.587 4.320 0.011 0.000 0.206 139 K C 0.265 176.931 176.600 0.110 0.000 1.025 139 K CA -0.250 56.072 56.287 0.058 0.000 1.135 139 K CB -0.001 32.488 32.500 -0.018 0.000 0.856 139 K HN 0.237 nan 8.250 nan 0.000 0.502 140 Y N 2.017 122.277 120.300 -0.068 0.000 2.274 140 Y HA -0.160 4.396 4.550 0.010 0.000 0.290 140 Y C 1.110 177.019 175.900 0.015 0.000 1.145 140 Y CA 0.900 58.978 58.100 -0.036 0.000 1.203 140 Y CB 0.092 38.532 38.460 -0.034 0.000 0.984 140 Y HN 0.141 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.593 120.500 0.156 0.000 2.786 141 R HA 0.000 4.347 4.340 0.011 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535