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 1m90_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.027 19.000 0.046 0.000 0.831 2 R N 0.811 121.352 120.500 0.068 0.000 2.638 2 R HA 0.287 4.627 4.340 -0.000 0.000 0.268 2 R C 0.837 177.218 176.300 0.134 0.000 1.006 2 R CA 0.916 57.061 56.100 0.074 0.000 1.088 2 R CB 0.305 30.635 30.300 0.050 0.000 0.950 2 R HN 0.922 nan 8.270 nan 0.000 0.419 3 S N 1.609 117.386 115.700 0.129 0.000 2.601 3 S HA 0.260 4.730 4.470 -0.000 0.000 0.271 3 S C 1.256 175.969 174.600 0.188 0.000 1.305 3 S CA -0.327 57.958 58.200 0.142 0.000 1.022 3 S CB 1.862 65.200 63.200 0.229 0.000 0.940 3 S HN 0.665 nan 8.310 nan 0.000 0.525 4 A N 1.779 124.605 122.820 0.010 0.000 1.908 4 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 4 A C 1.794 179.466 177.584 0.146 0.000 1.181 4 A CA 1.597 53.638 52.037 0.006 0.000 0.627 4 A CB -1.598 17.239 19.000 -0.271 0.000 0.818 4 A HN 0.969 nan 8.150 nan 0.000 0.445 5 Y N 1.274 121.664 120.300 0.151 0.000 2.102 5 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 5 Y C 3.115 179.078 175.900 0.105 0.000 1.178 5 Y CA 1.698 59.860 58.100 0.103 0.000 1.146 5 Y CB -0.575 37.916 38.460 0.053 0.000 0.968 5 Y HN 0.517 nan 8.280 nan 0.000 0.504 6 S N -0.454 115.389 115.700 0.239 0.000 2.441 6 S HA -0.294 4.176 4.470 -0.000 0.000 0.242 6 S C 1.537 176.112 174.600 -0.040 0.000 1.018 6 S CA 1.611 59.838 58.200 0.045 0.000 0.988 6 S CB -1.013 62.139 63.200 -0.079 0.000 0.778 6 S HN 0.539 nan 8.310 nan 0.000 0.498 7 Y N 1.326 121.668 120.300 0.070 0.000 2.286 7 Y HA 0.268 4.818 4.550 0.000 0.000 0.293 7 Y C 2.280 178.233 175.900 0.089 0.000 1.124 7 Y CA 0.520 58.654 58.100 0.056 0.000 1.178 7 Y CB -0.392 38.084 38.460 0.026 0.000 1.010 7 Y HN 0.251 nan 8.280 nan 0.000 0.536 8 I N -0.307 120.426 120.570 0.271 0.000 2.179 8 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 8 I C 2.618 178.904 176.117 0.283 0.000 1.088 8 I CA 1.399 62.860 61.300 0.269 0.000 1.357 8 I CB -0.391 37.747 38.000 0.230 0.000 1.051 8 I HN 0.080 nan 8.210 nan 0.000 0.409 9 R N 1.078 121.687 120.500 0.182 0.000 2.082 9 R HA -0.261 4.079 4.340 -0.000 0.000 0.234 9 R C 2.319 178.705 176.300 0.144 0.000 1.136 9 R CA 2.060 58.243 56.100 0.139 0.000 0.935 9 R CB -0.205 30.133 30.300 0.063 0.000 0.842 9 R HN 0.154 nan 8.270 nan 0.000 0.430 10 E N 0.105 120.349 120.200 0.074 0.000 2.130 10 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 10 E C 1.648 178.281 176.600 0.054 0.000 0.998 10 E CA 1.810 58.229 56.400 0.031 0.000 0.806 10 E CB -0.254 29.419 29.700 -0.045 0.000 0.738 10 E HN 0.487 nan 8.360 nan 0.000 0.459 11 A N -0.666 122.205 122.820 0.085 0.000 1.898 11 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 11 A C 1.862 179.398 177.584 -0.080 0.000 1.181 11 A CA 1.336 53.372 52.037 -0.001 0.000 0.620 11 A CB -1.085 17.918 19.000 0.005 0.000 0.819 11 A HN 0.481 nan 8.150 nan 0.000 0.442 12 W N 0.403 121.716 121.300 0.021 0.000 3.077 12 W HA 0.127 4.787 4.660 -0.000 0.000 0.245 12 W C 1.935 178.467 176.519 0.023 0.000 1.316 12 W CA 0.667 58.027 57.345 0.026 0.000 1.537 12 W CB 0.174 29.649 29.460 0.026 0.000 1.131 12 W HN 0.296 nan 8.180 nan 0.000 0.695 13 K N 0.220 120.711 120.400 0.152 0.000 2.103 13 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 13 K C 0.626 177.261 176.600 0.059 0.000 1.052 13 K CA 0.896 57.245 56.287 0.103 0.000 0.945 13 K CB -0.014 32.521 32.500 0.058 0.000 0.722 13 K HN 0.020 nan 8.250 nan 0.000 0.443 14 R N 1.090 121.590 120.500 0.000 0.000 2.564 14 R HA 0.146 4.486 4.340 -0.000 0.000 0.282 14 R C -2.258 173.973 176.300 -0.116 0.000 1.573 14 R CA -1.168 54.912 56.100 -0.035 0.000 1.588 14 R CB 0.987 31.266 30.300 -0.035 0.000 1.154 14 R HN 0.026 nan 8.270 nan 0.000 0.606 15 P HA -0.142 nan 4.420 nan 0.000 0.234 15 P C 0.077 177.248 177.300 -0.215 0.000 1.162 15 P CA 1.015 63.925 63.100 -0.318 0.000 0.759 15 P CB 0.307 31.849 31.700 -0.263 0.000 0.813 16 K N -0.555 119.774 120.400 -0.119 0.000 2.455 16 K HA 0.157 4.477 4.320 -0.000 0.000 0.206 16 K C 0.387 176.932 176.600 -0.091 0.000 1.027 16 K CA -0.059 56.177 56.287 -0.084 0.000 1.113 16 K CB 0.678 33.158 32.500 -0.034 0.000 0.850 16 K HN 0.173 nan 8.250 nan 0.000 0.503 17 E N 0.009 120.141 120.200 -0.114 0.000 2.281 17 E HA 0.357 4.707 4.350 -0.000 0.000 0.262 17 E C 0.624 177.152 176.600 -0.120 0.000 0.933 17 E CA -0.453 55.887 56.400 -0.099 0.000 0.809 17 E CB 1.461 31.115 29.700 -0.077 0.000 1.242 17 E HN 0.171 nan 8.360 nan 0.000 0.418 18 G N 1.514 110.254 108.800 -0.100 0.000 2.582 18 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.300 18 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.300 18 G C 0.861 175.686 174.900 -0.125 0.000 1.300 18 G CA 0.955 45.995 45.100 -0.100 0.000 0.959 18 G HN 0.583 nan 8.290 nan 0.000 0.548 19 Q N -0.751 118.980 119.800 -0.115 0.000 2.061 19 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 19 Q C 2.808 178.705 176.000 -0.172 0.000 0.984 19 Q CA 1.561 57.287 55.803 -0.127 0.000 0.846 19 Q CB -0.052 28.633 28.738 -0.089 0.000 0.902 19 Q HN 0.605 nan 8.270 nan 0.000 0.421 20 I N 0.601 121.050 120.570 -0.202 0.000 2.335 20 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 20 I C 2.116 178.059 176.117 -0.290 0.000 1.129 20 I CA 0.983 62.107 61.300 -0.293 0.000 1.402 20 I CB -0.120 37.587 38.000 -0.488 0.000 1.069 20 I HN 0.154 nan 8.210 nan 0.000 0.424 21 A N 0.161 122.840 122.820 -0.236 0.000 1.902 21 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 21 A C 2.273 179.758 177.584 -0.165 0.000 1.181 21 A CA 2.050 53.977 52.037 -0.184 0.000 0.623 21 A CB -0.679 18.230 19.000 -0.150 0.000 0.818 21 A HN 0.616 nan 8.150 nan 0.000 0.443 22 E N -0.338 119.732 120.200 -0.217 0.000 2.107 22 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 22 E C 1.930 178.262 176.600 -0.447 0.000 0.982 22 E CA 0.626 56.846 56.400 -0.300 0.000 0.809 22 E CB -0.165 29.333 29.700 -0.337 0.000 0.756 22 E HN 0.627 nan 8.360 nan 0.000 0.459 23 L N 0.169 121.184 121.223 -0.348 0.000 2.017 23 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 23 L C 2.626 179.356 176.870 -0.233 0.000 1.073 23 L CA 0.847 55.519 54.840 -0.281 0.000 0.745 23 L CB -0.390 41.571 42.059 -0.163 0.000 0.894 23 L HN 0.328 nan 8.230 nan 0.000 0.432 24 M N -1.362 118.104 119.600 -0.223 0.000 2.086 24 M HA -0.266 4.214 4.480 -0.000 0.000 0.261 24 M C 2.136 178.323 176.300 -0.187 0.000 1.067 24 M CA 1.764 56.912 55.300 -0.253 0.000 1.116 24 M CB -1.415 31.083 32.600 -0.170 0.000 1.348 24 M HN 0.414 nan 8.290 nan 0.000 0.407 25 W N 0.895 122.056 121.300 -0.232 0.000 2.342 25 W HA -0.203 4.457 4.660 -0.000 0.000 0.297 25 W C 2.276 178.752 176.519 -0.072 0.000 1.213 25 W CA 2.002 59.267 57.345 -0.134 0.000 1.251 25 W CB -0.506 28.893 29.460 -0.101 0.000 1.136 25 W HN 0.396 nan 8.180 nan 0.000 0.526 26 H N -0.887 118.163 119.070 -0.033 0.000 2.260 26 H HA -0.070 4.486 4.556 0.000 0.000 0.304 26 H C 2.415 177.501 175.328 -0.403 0.000 1.059 26 H CA 1.423 57.361 56.048 -0.183 0.000 1.305 26 H CB -0.267 29.459 29.762 -0.060 0.000 1.388 26 H HN -0.043 nan 8.280 nan 0.000 0.496 27 R N 0.571 120.859 120.500 -0.353 0.000 2.112 27 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 27 R C 2.537 178.183 176.300 -1.091 0.000 1.137 27 R CA 2.013 57.638 56.100 -0.792 0.000 0.944 27 R CB -0.324 29.254 30.300 -1.203 0.000 0.857 27 R HN 0.348 nan 8.270 nan 0.000 0.435 28 M N 0.592 119.559 119.600 -1.054 0.000 2.143 28 M HA -0.301 4.179 4.480 -0.000 0.000 0.258 28 M C 2.313 178.363 176.300 -0.418 0.000 1.071 28 M CA 1.766 56.584 55.300 -0.804 0.000 1.088 28 M CB -0.458 31.855 32.600 -0.478 0.000 1.360 28 M HN 0.273 nan 8.290 nan 0.000 0.404 29 Q N 0.118 119.676 119.800 -0.403 0.000 2.112 29 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 29 Q C 1.826 177.724 176.000 -0.170 0.000 0.987 29 Q CA 1.749 57.384 55.803 -0.281 0.000 0.858 29 Q CB -0.221 28.302 28.738 -0.358 0.000 0.905 29 Q HN 0.640 nan 8.270 nan 0.000 0.420 30 E N -0.615 119.470 120.200 -0.191 0.000 2.112 30 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 30 E C 1.735 178.382 176.600 0.080 0.000 0.979 30 E CA 0.491 56.857 56.400 -0.057 0.000 0.814 30 E CB -0.003 29.667 29.700 -0.050 0.000 0.762 30 E HN 0.384 nan 8.360 nan 0.000 0.460 31 W N 1.525 122.682 121.300 -0.238 0.000 2.332 31 W HA -0.108 4.552 4.660 -0.000 0.000 0.321 31 W C 2.143 178.615 176.519 -0.077 0.000 1.219 31 W CA 0.760 57.936 57.345 -0.281 0.000 1.277 31 W CB -0.988 27.993 29.460 -0.797 0.000 1.161 31 W HN 0.020 nan 8.180 nan 0.000 0.476 32 R N 0.038 120.646 120.500 0.181 0.000 2.276 32 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 32 R C 1.407 177.805 176.300 0.162 0.000 1.161 32 R CA 1.365 57.573 56.100 0.180 0.000 1.007 32 R CB -0.438 29.946 30.300 0.139 0.000 0.867 32 R HN 0.190 nan 8.270 nan 0.000 0.472 33 N N 0.260 119.030 118.700 0.116 0.000 2.299 33 N HA 0.009 4.749 4.740 -0.000 0.000 0.187 33 N C -0.067 175.501 175.510 0.096 0.000 1.099 33 N CA 0.363 53.467 53.050 0.090 0.000 0.867 33 N CB 0.451 38.968 38.487 0.049 0.000 0.974 33 N HN 0.361 nan 8.380 nan 0.000 0.477 34 E N 1.344 121.616 120.200 0.120 0.000 2.385 34 E HA 0.226 4.576 4.350 -0.000 0.000 0.254 34 E C -1.896 174.769 176.600 0.109 0.000 1.228 34 E CA -1.410 55.050 56.400 0.099 0.000 0.956 34 E CB 0.171 29.922 29.700 0.085 0.000 1.116 34 E HN 0.116 nan 8.360 nan 0.000 0.507 35 P HA 0.101 nan 4.420 nan 0.000 0.302 35 P C -0.128 177.225 177.300 0.088 0.000 1.307 35 P CA -0.146 62.998 63.100 0.072 0.000 0.754 35 P CB 0.536 32.259 31.700 0.039 0.000 1.298 36 A N -0.278 122.581 122.820 0.066 0.000 1.930 36 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 36 A C 0.976 178.593 177.584 0.055 0.000 1.175 36 A CA 1.441 53.517 52.037 0.064 0.000 0.627 36 A CB -0.768 18.253 19.000 0.035 0.000 0.815 36 A HN 0.337 nan 8.150 nan 0.000 0.443 37 V N 0.225 120.160 119.914 0.035 0.000 2.447 37 V HA 0.444 4.564 4.120 -0.000 0.000 0.292 37 V C -1.079 175.041 176.094 0.042 0.000 1.021 37 V CA -0.493 61.832 62.300 0.042 0.000 0.850 37 V CB 1.529 33.371 31.823 0.031 0.000 1.005 37 V HN 0.032 nan 8.190 nan 0.000 0.426 38 V N 5.709 125.649 119.914 0.043 0.000 2.407 38 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 38 V C 0.333 176.469 176.094 0.070 0.000 1.018 38 V CA -0.737 61.588 62.300 0.042 0.000 0.842 38 V CB 1.893 33.714 31.823 -0.004 0.000 0.996 38 V HN 0.911 nan 8.190 nan 0.000 0.426 39 R N 6.171 126.759 120.500 0.146 0.000 2.489 39 R HA 0.425 4.765 4.340 -0.000 0.000 0.287 39 R C -0.455 175.880 176.300 0.059 0.000 1.053 39 R CA -0.033 56.152 56.100 0.142 0.000 1.036 39 R CB 0.429 30.862 30.300 0.221 0.000 0.966 39 R HN 0.775 nan 8.270 nan 0.000 0.432 40 I N 0.559 121.143 120.570 0.023 0.000 2.509 40 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 40 I C 0.401 176.536 176.117 0.029 0.000 1.020 40 I CA -0.910 60.402 61.300 0.020 0.000 1.088 40 I CB 2.329 40.326 38.000 -0.005 0.000 1.267 40 I HN 0.680 nan 8.210 nan 0.000 0.430 41 E N 2.787 123.012 120.200 0.042 0.000 2.110 41 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 41 E C 0.052 176.692 176.600 0.066 0.000 0.988 41 E CA 1.076 57.507 56.400 0.052 0.000 0.804 41 E CB 0.361 30.091 29.700 0.050 0.000 0.745 41 E HN 0.461 nan 8.360 nan 0.000 0.458 42 R N 0.158 120.687 120.500 0.049 0.000 2.686 42 R HA 0.357 4.697 4.340 -0.000 0.000 0.283 42 R C -2.724 173.562 176.300 -0.023 0.000 0.978 42 R CA -2.359 53.760 56.100 0.032 0.000 0.897 42 R CB 1.236 31.566 30.300 0.050 0.000 1.192 42 R HN -0.105 nan 8.270 nan 0.000 0.457 43 P HA 0.113 nan 4.420 nan 0.000 0.267 43 P C 0.396 177.676 177.300 -0.034 0.000 1.205 43 P CA 0.106 63.126 63.100 -0.133 0.000 0.765 43 P CB 0.629 32.089 31.700 -0.399 0.000 0.828 44 T N 2.339 116.926 114.554 0.054 0.000 2.962 44 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 44 T C 0.686 175.396 174.700 0.016 0.000 1.088 44 T CA 1.230 63.394 62.100 0.107 0.000 1.127 44 T CB -0.217 68.784 68.868 0.222 0.000 0.883 44 T HN 0.367 nan 8.240 nan 0.000 0.493 45 R N 0.878 121.277 120.500 -0.167 0.000 2.564 45 R HA 0.382 4.722 4.340 -0.000 0.000 0.282 45 R C 0.839 176.912 176.300 -0.377 0.000 1.573 45 R CA -0.227 55.642 56.100 -0.385 0.000 1.588 45 R CB 0.320 30.121 30.300 -0.831 0.000 1.154 45 R HN 0.171 nan 8.270 nan 0.000 0.606 46 L N 1.789 122.907 121.223 -0.175 0.000 2.021 46 L HA -0.320 4.020 4.340 -0.000 0.000 0.215 46 L C 1.946 178.707 176.870 -0.181 0.000 1.074 46 L CA 2.220 56.973 54.840 -0.145 0.000 0.760 46 L CB -0.118 41.983 42.059 0.068 0.000 0.889 46 L HN 0.649 nan 8.230 nan 0.000 0.433 47 D N -0.936 119.397 120.400 -0.112 0.000 2.104 47 D HA -0.272 4.368 4.640 -0.000 0.000 0.194 47 D C 2.104 178.248 176.300 -0.261 0.000 0.994 47 D CA 1.025 54.924 54.000 -0.169 0.000 0.830 47 D CB -0.518 40.269 40.800 -0.023 0.000 0.959 47 D HN 0.195 nan 8.370 nan 0.000 0.452 48 R N 1.046 121.324 120.500 -0.370 0.000 2.080 48 R HA -0.033 4.307 4.340 -0.000 0.000 0.236 48 R C 2.509 178.546 176.300 -0.438 0.000 1.137 48 R CA 1.582 57.386 56.100 -0.494 0.000 0.943 48 R CB -1.152 28.591 30.300 -0.928 0.000 0.846 48 R HN 0.356 nan 8.270 nan 0.000 0.431 49 A N 1.262 123.775 122.820 -0.513 0.000 1.859 49 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 49 A C 2.288 179.852 177.584 -0.034 0.000 1.198 49 A CA 1.859 53.759 52.037 -0.229 0.000 0.629 49 A CB -0.586 18.155 19.000 -0.431 0.000 0.830 49 A HN 0.338 nan 8.150 nan 0.000 0.446 50 R N -0.770 119.695 120.500 -0.057 0.000 2.103 50 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 50 R C 2.623 178.887 176.300 -0.060 0.000 1.142 50 R CA 1.500 57.594 56.100 -0.009 0.000 0.960 50 R CB -0.536 29.666 30.300 -0.163 0.000 0.858 50 R HN 0.559 nan 8.270 nan 0.000 0.439 51 S N 0.767 116.397 115.700 -0.116 0.000 2.382 51 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 51 S C 1.823 176.402 174.600 -0.035 0.000 1.027 51 S CA 0.914 59.061 58.200 -0.088 0.000 0.991 51 S CB -0.014 63.121 63.200 -0.108 0.000 0.823 51 S HN 0.240 nan 8.310 nan 0.000 0.469 52 L N -0.255 120.960 121.223 -0.014 0.000 2.418 52 L HA 0.221 4.561 4.340 -0.000 0.000 0.218 52 L C 1.860 178.773 176.870 0.072 0.000 1.125 52 L CA 0.799 55.663 54.840 0.039 0.000 0.835 52 L CB -0.240 41.866 42.059 0.079 0.000 0.953 52 L HN 0.616 nan 8.230 nan 0.000 0.454 53 G N -1.688 107.157 108.800 0.074 0.000 2.425 53 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.177 53 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.177 53 G C 0.033 174.982 174.900 0.082 0.000 0.999 53 G CA -0.500 44.650 45.100 0.084 0.000 0.723 53 G HN 0.161 nan 8.290 nan 0.000 0.491 54 Y N 2.309 122.596 120.300 -0.022 0.000 2.597 54 Y HA 0.534 5.084 4.550 -0.000 0.000 0.336 54 Y C 0.329 176.203 175.900 -0.043 0.000 1.216 54 Y CA 0.610 58.691 58.100 -0.032 0.000 1.463 54 Y CB 0.543 38.987 38.460 -0.025 0.000 1.303 54 Y HN 0.098 nan 8.280 nan 0.000 0.576 55 K N 4.027 123.924 120.400 -0.839 0.000 2.498 55 K HA 0.608 4.928 4.320 -0.000 0.000 0.254 55 K C -1.398 174.659 176.600 -0.904 0.000 0.933 55 K CA -0.950 54.958 56.287 -0.633 0.000 0.806 55 K CB 1.924 34.235 32.500 -0.314 0.000 1.301 55 K HN 0.697 nan 8.250 nan 0.000 0.432 56 A N 3.422 125.947 122.820 -0.491 0.000 2.797 56 A HA 0.179 4.499 4.320 -0.000 0.000 0.296 56 A C -0.269 177.189 177.584 -0.210 0.000 1.580 56 A CA 0.483 52.355 52.037 -0.275 0.000 1.277 56 A CB -0.413 18.561 19.000 -0.045 0.000 1.101 56 A HN 0.646 nan 8.150 nan 0.000 0.562 57 K N 1.433 121.680 120.400 -0.255 0.000 2.536 57 K HA 0.338 4.658 4.320 -0.000 0.000 0.269 57 K C -0.807 175.664 176.600 -0.215 0.000 0.965 57 K CA -0.677 55.492 56.287 -0.196 0.000 0.860 57 K CB 1.234 33.615 32.500 -0.199 0.000 1.423 57 K HN 0.661 nan 8.250 nan 0.000 0.438 58 Q N 0.458 120.122 119.800 -0.227 0.000 2.337 58 Q HA 0.265 4.605 4.340 -0.000 0.000 0.270 58 Q C 0.561 176.276 176.000 -0.475 0.000 1.002 58 Q CA 1.003 56.596 55.803 -0.350 0.000 0.888 58 Q CB 0.805 29.284 28.738 -0.431 0.000 1.222 58 Q HN 0.937 nan 8.270 nan 0.000 0.400 59 G N 2.403 110.953 108.800 -0.416 0.000 2.157 59 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 59 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 59 G C -0.005 174.765 174.900 -0.216 0.000 0.982 59 G CA -0.527 44.383 45.100 -0.317 0.000 0.650 59 G HN 0.558 nan 8.290 nan 0.000 0.527 60 I N 1.012 121.456 120.570 -0.211 0.000 2.355 60 I HA 0.546 4.716 4.170 -0.000 0.000 0.288 60 I C -0.303 175.740 176.117 -0.124 0.000 0.999 60 I CA -0.958 60.233 61.300 -0.181 0.000 1.163 60 I CB 1.274 39.122 38.000 -0.254 0.000 1.316 60 I HN -0.076 nan 8.210 nan 0.000 0.454 61 I N 6.977 127.467 120.570 -0.133 0.000 2.603 61 I HA 0.502 4.672 4.170 -0.000 0.000 0.300 61 I C -0.229 175.815 176.117 -0.123 0.000 1.017 61 I CA -0.721 60.485 61.300 -0.156 0.000 1.098 61 I CB 2.144 39.941 38.000 -0.337 0.000 1.279 61 I HN 0.108 nan 8.210 nan 0.000 0.437 62 V N 5.284 125.145 119.914 -0.087 0.000 2.823 62 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 62 V C -0.860 175.170 176.094 -0.107 0.000 1.072 62 V CA -0.717 61.538 62.300 -0.075 0.000 0.937 62 V CB 2.386 34.199 31.823 -0.017 0.000 1.013 62 V HN 0.437 nan 8.190 nan 0.000 0.430 63 V N 3.333 123.179 119.914 -0.113 0.000 2.817 63 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 63 V C -0.403 175.636 176.094 -0.091 0.000 1.151 63 V CA -0.814 61.455 62.300 -0.051 0.000 0.929 63 V CB 2.069 33.930 31.823 0.063 0.000 1.030 63 V HN 0.894 nan 8.190 nan 0.000 0.427 64 R N 2.607 123.037 120.500 -0.117 0.000 2.308 64 R HA 0.762 5.102 4.340 -0.000 0.000 0.305 64 R C -1.445 174.819 176.300 -0.061 0.000 1.053 64 R CA -0.228 55.762 56.100 -0.183 0.000 0.957 64 R CB 1.496 31.555 30.300 -0.402 0.000 1.022 64 R HN 0.565 nan 8.270 nan 0.000 0.461 65 V N 3.498 123.413 119.914 0.001 0.000 2.540 65 V HA 0.543 4.663 4.120 -0.000 0.000 0.302 65 V C -0.330 175.823 176.094 0.097 0.000 1.035 65 V CA -0.921 61.412 62.300 0.055 0.000 0.873 65 V CB 1.643 33.483 31.823 0.028 0.000 0.992 65 V HN 0.953 nan 8.190 nan 0.000 0.428 66 A N 6.289 129.158 122.820 0.081 0.000 2.301 66 A HA 0.891 5.211 4.320 -0.000 0.000 0.312 66 A C -0.716 176.833 177.584 -0.058 0.000 1.182 66 A CA -0.402 51.596 52.037 -0.065 0.000 0.826 66 A CB 0.467 19.508 19.000 0.068 0.000 1.134 66 A HN 0.615 nan 8.150 nan 0.000 0.501 67 I N 2.642 123.138 120.570 -0.123 0.000 2.686 67 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 67 I C 0.145 176.173 176.117 -0.147 0.000 1.114 67 I CA -0.782 60.463 61.300 -0.091 0.000 1.038 67 I CB 1.853 39.824 38.000 -0.050 0.000 1.238 67 I HN 0.941 nan 8.210 nan 0.000 0.420 68 R N 4.674 125.088 120.500 -0.142 0.000 2.643 68 R HA 0.278 4.618 4.340 -0.000 0.000 0.270 68 R C -0.691 175.542 176.300 -0.112 0.000 1.061 68 R CA -0.101 55.896 56.100 -0.171 0.000 1.107 68 R CB 0.554 30.770 30.300 -0.140 0.000 0.999 68 R HN 0.539 nan 8.270 nan 0.000 0.460 69 K N 0.695 121.030 120.400 -0.109 0.000 2.098 69 K HA 0.547 4.867 4.320 -0.000 0.000 0.244 69 K C 0.086 176.662 176.600 -0.040 0.000 1.014 69 K CA 0.268 56.522 56.287 -0.056 0.000 0.917 69 K CB 0.786 33.261 32.500 -0.042 0.000 1.072 69 K HN 0.943 nan 8.250 nan 0.000 0.477 70 G N 0.136 108.925 108.800 -0.018 0.000 2.566 70 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.599 70 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.599 70 G C -0.194 174.701 174.900 -0.008 0.000 1.292 70 G CA -0.386 44.707 45.100 -0.012 0.000 0.922 70 G HN 0.707 nan 8.290 nan 0.000 0.514 71 S N -0.950 114.747 115.700 -0.005 0.000 2.625 71 S HA 0.658 5.128 4.470 -0.000 0.000 0.258 71 S C 1.165 175.762 174.600 -0.005 0.000 1.256 71 S CA 0.862 59.062 58.200 -0.001 0.000 0.983 71 S CB 0.997 64.199 63.200 0.003 0.000 1.032 71 S HN 2.388 nan 8.310 nan 0.000 0.572 72 S N -0.385 115.315 115.700 -0.001 0.000 2.562 72 S HA 0.267 4.737 4.470 -0.000 0.000 0.281 72 S C -0.211 174.388 174.600 -0.002 0.000 1.333 72 S CA -0.524 57.675 58.200 -0.001 0.000 1.052 72 S CB -0.207 62.995 63.200 0.005 0.000 0.884 72 S HN 0.564 nan 8.310 nan 0.000 0.506 73 R N 2.970 123.466 120.500 -0.006 0.000 2.408 73 R HA 0.332 4.672 4.340 -0.000 0.000 0.308 73 R C 0.100 176.399 176.300 -0.002 0.000 1.210 73 R CA 0.024 56.119 56.100 -0.008 0.000 1.115 73 R CB 0.004 30.296 30.300 -0.014 0.000 1.127 73 R HN 0.558 nan 8.270 nan 0.000 0.523 74 R N 1.009 121.511 120.500 0.003 0.000 2.589 74 R HA 0.425 4.765 4.340 -0.000 0.000 0.293 74 R C -0.720 175.586 176.300 0.009 0.000 0.963 74 R CA -0.469 55.637 56.100 0.011 0.000 0.905 74 R CB 1.409 31.721 30.300 0.021 0.000 1.144 74 R HN 0.375 nan 8.270 nan 0.000 0.459 75 T N 3.692 118.252 114.554 0.010 0.000 2.856 75 T HA 0.204 4.554 4.350 -0.000 0.000 0.292 75 T C 0.194 174.901 174.700 0.012 0.000 0.980 75 T CA -0.362 61.738 62.100 -0.000 0.000 1.091 75 T CB 0.858 69.724 68.868 -0.003 0.000 0.936 75 T HN 0.475 nan 8.240 nan 0.000 0.503 76 R N 1.973 122.457 120.500 -0.027 0.000 2.679 76 R HA 0.282 4.622 4.340 -0.000 0.000 0.269 76 R C 0.017 176.270 176.300 -0.078 0.000 1.076 76 R CA -0.615 55.455 56.100 -0.050 0.000 1.160 76 R CB 0.229 30.414 30.300 -0.192 0.000 1.054 76 R HN 0.635 nan 8.270 nan 0.000 0.507 77 F N 1.758 121.706 119.950 -0.002 0.000 2.553 77 F HA 0.172 4.699 4.527 0.000 0.000 0.356 77 F C 0.087 175.886 175.800 -0.002 0.000 1.142 77 F CA -0.517 57.481 58.000 -0.002 0.000 1.322 77 F CB 0.409 39.408 39.000 -0.002 0.000 1.126 77 F HN 0.474 nan 8.300 nan 0.000 0.599 78 N N 1.507 120.251 118.700 0.074 0.000 2.204 78 N HA 0.199 4.939 4.740 -0.000 0.000 0.219 78 N C -0.749 174.812 175.510 0.086 0.000 1.151 78 N CA -0.138 52.914 53.050 0.004 0.000 0.867 78 N CB 0.346 38.830 38.487 -0.004 0.000 1.043 78 N HN 0.507 nan 8.380 nan 0.000 0.516 79 K N -1.304 119.224 120.400 0.213 0.000 2.373 79 K HA 0.449 4.769 4.320 -0.000 0.000 0.274 79 K C -0.203 176.534 176.600 0.229 0.000 1.024 79 K CA -1.006 55.382 56.287 0.168 0.000 0.867 79 K CB 0.333 32.892 32.500 0.098 0.000 1.524 79 K HN -0.061 nan 8.250 nan 0.000 0.406 80 G N 1.078 109.943 108.800 0.108 0.000 2.380 80 G HA2 0.282 4.242 3.960 -0.000 0.000 0.242 80 G HA3 0.282 4.242 3.960 -0.000 0.000 0.242 80 G C -0.463 174.402 174.900 -0.058 0.000 1.298 80 G CA 0.342 45.466 45.100 0.040 0.000 0.878 80 G HN 0.199 nan 8.290 nan 0.000 0.542 81 R N -0.138 120.241 120.500 -0.202 0.000 2.626 81 R HA 0.312 4.652 4.340 -0.000 0.000 0.274 81 R C 0.176 176.309 176.300 -0.279 0.000 1.031 81 R CA -0.881 55.026 56.100 -0.322 0.000 0.898 81 R CB 1.371 31.249 30.300 -0.704 0.000 1.222 81 R HN 0.827 nan 8.270 nan 0.000 0.455 82 R N 1.140 121.527 120.500 -0.188 0.000 2.582 82 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 82 R C 0.667 176.868 176.300 -0.165 0.000 1.078 82 R CA 0.267 56.284 56.100 -0.138 0.000 1.127 82 R CB 0.763 31.010 30.300 -0.088 0.000 1.038 82 R HN 0.806 nan 8.270 nan 0.000 0.500 83 S N 1.536 117.165 115.700 -0.119 0.000 2.393 83 S HA -0.289 4.181 4.470 -0.000 0.000 0.234 83 S C 1.690 176.233 174.600 -0.094 0.000 1.064 83 S CA 1.388 59.529 58.200 -0.100 0.000 1.088 83 S CB -0.393 62.776 63.200 -0.052 0.000 0.939 83 S HN 0.708 nan 8.310 nan 0.000 0.448 84 K N 1.059 121.414 120.400 -0.075 0.000 2.173 84 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 84 K C 1.621 178.179 176.600 -0.069 0.000 1.046 84 K CA 1.257 57.510 56.287 -0.058 0.000 0.929 84 K CB -0.223 32.249 32.500 -0.048 0.000 0.720 84 K HN 0.416 nan 8.250 nan 0.000 0.453 85 R N -0.698 119.733 120.500 -0.114 0.000 2.393 85 R HA 0.208 4.548 4.340 -0.000 0.000 0.244 85 R C 1.512 177.699 176.300 -0.189 0.000 0.920 85 R CA 0.003 56.029 56.100 -0.123 0.000 1.076 85 R CB 0.022 30.247 30.300 -0.125 0.000 1.119 85 R HN 0.226 nan 8.270 nan 0.000 0.524 86 M N 0.767 120.225 119.600 -0.237 0.000 2.618 86 M HA 0.146 4.626 4.480 -0.000 0.000 0.240 86 M C 0.126 176.500 176.300 0.123 0.000 1.123 86 M CA 0.249 55.392 55.300 -0.262 0.000 1.060 86 M CB -0.176 32.264 32.600 -0.267 0.000 1.535 86 M HN 0.000 nan 8.290 nan 0.000 0.507 87 M N -1.224 118.408 119.600 0.053 0.000 2.252 87 M HA 0.094 4.574 4.480 -0.000 0.000 0.333 87 M C 0.564 176.923 176.300 0.099 0.000 1.111 87 M CA 0.164 55.507 55.300 0.070 0.000 1.140 87 M CB 0.346 32.964 32.600 0.030 0.000 1.538 87 M HN -0.121 nan 8.290 nan 0.000 0.448 88 V N -0.342 119.617 119.914 0.075 0.000 4.060 88 V HA -0.026 4.094 4.120 -0.000 0.000 0.170 88 V C 1.595 177.710 176.094 0.035 0.000 1.358 88 V CA 0.107 62.443 62.300 0.060 0.000 1.213 88 V CB -0.183 31.676 31.823 0.060 0.000 1.269 88 V HN 0.887 nan 8.190 nan 0.000 0.591 89 N N 1.269 119.987 118.700 0.031 0.000 2.120 89 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 89 N C 1.685 177.205 175.510 0.017 0.000 1.024 89 N CA 1.459 54.521 53.050 0.020 0.000 0.852 89 N CB -0.149 38.349 38.487 0.018 0.000 1.003 89 N HN 0.440 nan 8.380 nan 0.000 0.424 90 R N 0.158 120.670 120.500 0.019 0.000 2.300 90 R HA 0.273 4.613 4.340 -0.000 0.000 0.199 90 R C 0.419 176.727 176.300 0.014 0.000 0.920 90 R CA -0.155 55.954 56.100 0.015 0.000 1.046 90 R CB 0.273 30.581 30.300 0.014 0.000 0.984 90 R HN 0.155 nan 8.270 nan 0.000 0.493 91 I N 2.208 122.788 120.570 0.017 0.000 2.618 91 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 91 I C 0.633 176.757 176.117 0.011 0.000 1.146 91 I CA 0.563 61.872 61.300 0.015 0.000 1.425 91 I CB 0.785 38.797 38.000 0.020 0.000 1.383 91 I HN 0.114 nan 8.210 nan 0.000 0.562 92 T N 4.161 118.721 114.554 0.009 0.000 2.908 92 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 92 T C -0.092 174.611 174.700 0.006 0.000 1.034 92 T CA -1.249 60.855 62.100 0.007 0.000 1.010 92 T CB 1.630 70.503 68.868 0.007 0.000 1.068 92 T HN 0.377 nan 8.240 nan 0.000 0.481 93 R N 1.361 121.863 120.500 0.004 0.000 2.641 93 R HA 0.279 4.619 4.340 -0.000 0.000 0.269 93 R C 0.781 177.083 176.300 0.003 0.000 1.074 93 R CA -0.496 55.606 56.100 0.003 0.000 1.133 93 R CB 0.669 30.969 30.300 0.000 0.000 1.029 93 R HN 0.765 nan 8.270 nan 0.000 0.488 94 K N 0.892 121.294 120.400 0.004 0.000 2.487 94 K HA 0.006 4.326 4.320 -0.000 0.000 0.192 94 K C 0.522 177.123 176.600 0.001 0.000 1.027 94 K CA 0.555 56.845 56.287 0.004 0.000 1.054 94 K CB 0.286 32.789 32.500 0.005 0.000 0.824 94 K HN 0.273 nan 8.250 nan 0.000 0.510 95 K N 2.548 122.947 120.400 -0.002 0.000 2.235 95 K HA 0.073 4.393 4.320 -0.000 0.000 0.266 95 K C -0.575 176.015 176.600 -0.016 0.000 0.980 95 K CA -0.682 55.600 56.287 -0.009 0.000 0.849 95 K CB 0.755 33.250 32.500 -0.008 0.000 1.098 95 K HN 0.027 nan 8.250 nan 0.000 0.445 96 N N 4.609 123.296 118.700 -0.022 0.000 2.503 96 N HA -0.006 4.734 4.740 -0.000 0.000 0.267 96 N C 1.174 176.651 175.510 -0.056 0.000 1.214 96 N CA -0.030 53.005 53.050 -0.024 0.000 0.959 96 N CB 0.667 39.146 38.487 -0.013 0.000 1.142 96 N HN 0.610 nan 8.380 nan 0.000 0.455 97 I N 0.133 120.676 120.570 -0.045 0.000 2.236 97 I HA -0.374 3.796 4.170 -0.000 0.000 0.249 97 I C 2.575 178.553 176.117 -0.233 0.000 1.102 97 I CA 1.707 62.962 61.300 -0.075 0.000 1.365 97 I CB -0.290 37.713 38.000 0.006 0.000 1.051 97 I HN 0.705 nan 8.210 nan 0.000 0.420 98 Q N 0.983 120.573 119.800 -0.351 0.000 2.224 98 Q HA -0.245 4.095 4.340 -0.000 0.000 0.203 98 Q C 2.251 178.028 176.000 -0.372 0.000 0.970 98 Q CA 1.413 56.786 55.803 -0.718 0.000 0.865 98 Q CB 0.016 28.470 28.738 -0.473 0.000 0.922 98 Q HN 0.342 nan 8.270 nan 0.000 0.445 99 R N 0.052 120.430 120.500 -0.204 0.000 2.090 99 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 99 R C 2.136 178.358 176.300 -0.130 0.000 1.110 99 R CA 1.163 57.178 56.100 -0.141 0.000 0.973 99 R CB -0.094 30.154 30.300 -0.086 0.000 0.869 99 R HN 0.342 nan 8.270 nan 0.000 0.440 100 I N 0.298 120.799 120.570 -0.114 0.000 2.163 100 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 100 I C 2.396 178.462 176.117 -0.084 0.000 1.085 100 I CA 1.375 62.631 61.300 -0.074 0.000 1.347 100 I CB -0.521 37.444 38.000 -0.059 0.000 1.044 100 I HN 0.270 nan 8.210 nan 0.000 0.408 101 A N 0.701 123.437 122.820 -0.140 0.000 1.908 101 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 101 A C 2.209 179.732 177.584 -0.100 0.000 1.181 101 A CA 1.830 53.796 52.037 -0.119 0.000 0.627 101 A CB -0.638 18.248 19.000 -0.191 0.000 0.818 101 A HN 0.487 nan 8.150 nan 0.000 0.445 102 E N -0.500 119.615 120.200 -0.143 0.000 2.153 102 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 102 E C 1.968 178.487 176.600 -0.134 0.000 0.988 102 E CA 1.248 57.569 56.400 -0.132 0.000 0.811 102 E CB -0.157 29.450 29.700 -0.155 0.000 0.746 102 E HN 0.744 nan 8.360 nan 0.000 0.466 103 E N 0.560 120.684 120.200 -0.127 0.000 2.076 103 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 103 E C 2.157 178.792 176.600 0.057 0.000 0.979 103 E CA 0.364 56.699 56.400 -0.108 0.000 0.807 103 E CB 0.082 29.777 29.700 -0.008 0.000 0.761 103 E HN 0.130 nan 8.360 nan 0.000 0.454 104 R N 0.526 121.051 120.500 0.041 0.000 2.081 104 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 104 R C 2.366 178.715 176.300 0.081 0.000 1.131 104 R CA 1.182 57.319 56.100 0.062 0.000 0.960 104 R CB -0.287 30.030 30.300 0.028 0.000 0.856 104 R HN 0.084 nan 8.270 nan 0.000 0.436 105 A N 1.588 124.455 122.820 0.079 0.000 1.858 105 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 105 A C 2.003 179.748 177.584 0.269 0.000 1.190 105 A CA 1.583 53.725 52.037 0.174 0.000 0.617 105 A CB -0.786 18.286 19.000 0.121 0.000 0.827 105 A HN 0.328 nan 8.150 nan 0.000 0.443 106 N N -0.066 118.727 118.700 0.156 0.000 2.149 106 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 106 N C 1.899 177.582 175.510 0.289 0.000 1.019 106 N CA 1.493 54.657 53.050 0.189 0.000 0.857 106 N CB -0.291 38.188 38.487 -0.013 0.000 0.997 106 N HN 0.525 nan 8.380 nan 0.000 0.426 107 R N 0.188 120.859 120.500 0.285 0.000 2.115 107 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 107 R C 1.811 178.151 176.300 0.066 0.000 1.111 107 R CA 0.844 57.069 56.100 0.208 0.000 0.976 107 R CB 0.075 30.473 30.300 0.163 0.000 0.870 107 R HN 0.123 nan 8.270 nan 0.000 0.445 108 K N -0.052 120.347 120.400 -0.002 0.000 2.211 108 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 108 K C 0.492 176.817 176.600 -0.459 0.000 1.050 108 K CA 1.043 57.163 56.287 -0.279 0.000 0.945 108 K CB 0.047 32.277 32.500 -0.450 0.000 0.732 108 K HN 0.142 nan 8.250 nan 0.000 0.451 109 F N 1.878 121.850 119.950 0.038 0.000 2.532 109 F HA 0.238 4.765 4.527 0.000 0.000 0.313 109 F C -1.500 174.326 175.800 0.044 0.000 1.301 109 F CA -2.383 55.635 58.000 0.030 0.000 1.154 109 F CB 0.908 39.918 39.000 0.017 0.000 1.335 109 F HN -0.105 nan 8.300 nan 0.000 0.542 110 P HA -0.313 nan 4.420 nan 0.000 0.222 110 P C 1.118 178.491 177.300 0.122 0.000 1.154 110 P CA 1.877 65.050 63.100 0.122 0.000 0.874 110 P CB 0.147 31.882 31.700 0.058 0.000 0.787 111 N N -0.400 118.373 118.700 0.121 0.000 2.416 111 N HA -0.035 4.705 4.740 -0.000 0.000 0.177 111 N C 0.938 176.495 175.510 0.079 0.000 1.036 111 N CA 0.353 53.457 53.050 0.090 0.000 0.901 111 N CB -0.771 37.763 38.487 0.078 0.000 0.976 111 N HN 0.224 nan 8.380 nan 0.000 0.444 112 L N 0.564 121.849 121.223 0.103 0.000 2.439 112 L HA 0.410 4.750 4.340 -0.000 0.000 0.259 112 L C 0.496 177.385 176.870 0.031 0.000 1.129 112 L CA -0.721 54.140 54.840 0.035 0.000 0.803 112 L CB 0.683 42.729 42.059 -0.021 0.000 1.161 112 L HN -0.069 nan 8.230 nan 0.000 0.462 113 R N 0.046 120.526 120.500 -0.033 0.000 2.686 113 R HA 0.512 4.852 4.340 -0.000 0.000 0.286 113 R C -1.212 175.041 176.300 -0.078 0.000 0.969 113 R CA -0.932 55.146 56.100 -0.036 0.000 0.898 113 R CB 2.309 32.575 30.300 -0.057 0.000 1.183 113 R HN 0.260 nan 8.270 nan 0.000 0.456 114 V N 4.056 123.928 119.914 -0.069 0.000 2.637 114 V HA -0.024 4.096 4.120 -0.000 0.000 0.296 114 V C 1.022 177.087 176.094 -0.048 0.000 1.046 114 V CA 0.145 62.399 62.300 -0.076 0.000 1.066 114 V CB 1.134 32.898 31.823 -0.097 0.000 0.968 114 V HN 0.667 nan 8.190 nan 0.000 0.483 115 L N 3.296 124.498 121.223 -0.035 0.000 2.445 115 L HA 0.446 4.786 4.340 -0.000 0.000 0.207 115 L C 0.515 177.425 176.870 0.066 0.000 1.053 115 L CA 1.266 56.118 54.840 0.020 0.000 0.841 115 L CB 0.530 42.587 42.059 -0.004 0.000 1.074 115 L HN 0.840 nan 8.230 nan 0.000 0.479 116 N N -0.986 117.735 118.700 0.036 0.000 3.501 116 N HA 0.201 4.941 4.740 -0.000 0.000 0.235 116 N C -1.566 173.959 175.510 0.024 0.000 1.442 116 N CA 0.452 53.531 53.050 0.048 0.000 0.872 116 N CB 1.568 40.108 38.487 0.088 0.000 1.414 116 N HN 0.145 nan 8.380 nan 0.000 0.485 117 S N -0.360 115.363 115.700 0.038 0.000 2.565 117 S HA 0.799 5.269 4.470 -0.000 0.000 0.269 117 S C -1.799 172.840 174.600 0.065 0.000 1.153 117 S CA -0.729 57.446 58.200 -0.041 0.000 0.835 117 S CB 1.716 64.855 63.200 -0.102 0.000 1.122 117 S HN 0.615 nan 8.310 nan 0.000 0.462 118 Y N -1.178 119.136 120.300 0.025 0.000 2.597 118 Y HA 0.832 5.382 4.550 -0.000 0.000 0.340 118 Y C -0.267 175.647 175.900 0.023 0.000 1.097 118 Y CA -0.935 57.175 58.100 0.018 0.000 1.037 118 Y CB 0.963 39.375 38.460 -0.080 0.000 1.305 118 Y HN 0.858 nan 8.280 nan 0.000 0.463 119 S N 0.584 116.362 115.700 0.131 0.000 2.565 119 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 119 S C 0.024 174.592 174.600 -0.055 0.000 1.309 119 S CA 0.049 58.168 58.200 -0.135 0.000 1.043 119 S CB 0.684 63.813 63.200 -0.118 0.000 0.939 119 S HN 1.399 nan 8.310 nan 0.000 0.504 120 V N 1.275 121.163 119.914 -0.045 0.000 2.909 120 V HA 0.730 4.850 4.120 -0.000 0.000 0.362 120 V C 0.731 177.151 176.094 0.544 0.000 1.356 120 V CA 0.115 62.488 62.300 0.122 0.000 1.195 120 V CB -0.882 31.014 31.823 0.121 0.000 1.256 120 V HN 1.472 nan 8.190 nan 0.000 0.567 121 G N 0.883 109.951 108.800 0.447 0.000 2.631 121 G HA2 0.155 4.115 3.960 -0.000 0.000 0.504 121 G HA3 0.155 4.115 3.960 -0.000 0.000 0.504 121 G C -0.716 174.490 174.900 0.510 0.000 1.306 121 G CA -0.042 45.358 45.100 0.499 0.000 0.897 121 G HN 1.561 nan 8.290 nan 0.000 0.520 122 E N -0.738 119.755 120.200 0.488 0.000 2.401 122 E HA 0.598 4.948 4.350 -0.000 0.000 0.280 122 E C -0.699 176.137 176.600 0.393 0.000 1.039 122 E CA -0.265 56.373 56.400 0.397 0.000 0.814 122 E CB 1.635 31.434 29.700 0.165 0.000 1.275 122 E HN 0.750 nan 8.360 nan 0.000 0.448 123 D N 1.054 121.656 120.400 0.336 0.000 2.494 123 D HA 0.324 4.964 4.640 -0.000 0.000 0.256 123 D C 1.318 177.719 176.300 0.168 0.000 1.197 123 D CA 0.067 54.245 54.000 0.295 0.000 1.096 123 D CB -0.531 40.498 40.800 0.383 0.000 1.191 123 D HN 0.518 nan 8.370 nan 0.000 0.608 124 G N -1.391 107.498 108.800 0.149 0.000 2.443 124 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 124 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 124 G C 1.249 176.176 174.900 0.045 0.000 1.131 124 G CA 0.970 46.124 45.100 0.090 0.000 0.775 124 G HN 0.603 nan 8.290 nan 0.000 0.547 125 R N -1.530 118.988 120.500 0.031 0.000 2.544 125 R HA 0.322 4.662 4.340 -0.000 0.000 0.303 125 R C -0.086 176.084 176.300 -0.217 0.000 0.939 125 R CA -0.400 55.650 56.100 -0.084 0.000 1.102 125 R CB 0.116 30.344 30.300 -0.121 0.000 1.440 125 R HN 0.349 nan 8.270 nan 0.000 0.532 126 H N 0.724 119.634 119.070 -0.268 0.000 2.630 126 H HA 0.587 5.143 4.556 -0.000 0.000 0.343 126 H C -1.011 174.000 175.328 -0.528 0.000 1.232 126 H CA -0.567 55.149 56.048 -0.553 0.000 1.294 126 H CB 1.549 30.559 29.762 -1.253 0.000 1.746 126 H HN -0.141 nan 8.280 nan 0.000 0.593 127 K N 0.950 121.083 120.400 -0.445 0.000 2.565 127 K HA 0.170 4.490 4.320 -0.000 0.000 0.251 127 K C -1.609 174.830 176.600 -0.268 0.000 0.956 127 K CA -0.628 55.531 56.287 -0.213 0.000 0.809 127 K CB 1.927 34.426 32.500 -0.002 0.000 1.267 127 K HN 0.437 nan 8.250 nan 0.000 0.438 128 W N 2.123 123.434 121.300 0.017 0.000 2.573 128 W HA 0.345 5.005 4.660 -0.000 0.000 0.326 128 W C -0.110 176.250 176.519 -0.266 0.000 1.049 128 W CA -0.462 56.834 57.345 -0.080 0.000 1.220 128 W CB 1.705 31.063 29.460 -0.170 0.000 1.373 128 W HN 0.625 nan 8.180 nan 0.000 0.507 129 H N 0.244 119.324 119.070 0.017 0.000 2.806 129 H HA 0.258 4.814 4.556 -0.000 0.000 0.367 129 H C -0.978 174.181 175.328 -0.283 0.000 1.136 129 H CA -0.683 55.281 56.048 -0.140 0.000 1.178 129 H CB 2.331 32.018 29.762 -0.125 0.000 1.718 129 H HN 0.224 nan 8.280 nan 0.000 0.540 130 E N 1.641 121.567 120.200 -0.456 0.000 2.133 130 E HA 0.411 4.761 4.350 -0.000 0.000 0.274 130 E C -0.880 175.413 176.600 -0.512 0.000 0.930 130 E CA -0.716 55.363 56.400 -0.534 0.000 0.770 130 E CB 1.673 30.954 29.700 -0.698 0.000 1.104 130 E HN 0.202 nan 8.360 nan 0.000 0.403 131 V N 5.222 124.978 119.914 -0.263 0.000 2.427 131 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 131 V C 0.100 176.109 176.094 -0.141 0.000 1.034 131 V CA -0.646 61.545 62.300 -0.180 0.000 0.893 131 V CB 1.208 32.962 31.823 -0.114 0.000 0.982 131 V HN 0.608 nan 8.190 nan 0.000 0.452 132 I N 5.981 126.502 120.570 -0.082 0.000 2.304 132 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 132 I C -0.605 175.465 176.117 -0.078 0.000 1.018 132 I CA -0.150 61.133 61.300 -0.029 0.000 1.260 132 I CB 1.069 39.113 38.000 0.074 0.000 1.390 132 I HN 0.389 nan 8.210 nan 0.000 0.475 133 L N 7.189 128.326 121.223 -0.144 0.000 2.303 133 L HA 0.623 4.963 4.340 -0.000 0.000 0.266 133 L C -0.391 176.377 176.870 -0.170 0.000 1.011 133 L CA -0.642 54.093 54.840 -0.175 0.000 0.818 133 L CB 1.642 43.538 42.059 -0.271 0.000 1.326 133 L HN 0.320 nan 8.230 nan 0.000 0.435 134 I N 0.161 120.631 120.570 -0.166 0.000 2.730 134 I HA 0.258 4.428 4.170 -0.000 0.000 0.298 134 I C -0.949 175.084 176.117 -0.140 0.000 1.089 134 I CA -0.459 60.737 61.300 -0.172 0.000 1.041 134 I CB 1.954 39.820 38.000 -0.223 0.000 1.235 134 I HN 0.550 nan 8.210 nan 0.000 0.423 135 D N 7.646 127.976 120.400 -0.118 0.000 2.441 135 D HA 0.238 4.878 4.640 -0.000 0.000 0.221 135 D C -1.602 174.667 176.300 -0.052 0.000 1.156 135 D CA -1.871 52.096 54.000 -0.055 0.000 0.896 135 D CB 1.538 42.331 40.800 -0.011 0.000 1.028 135 D HN 0.217 nan 8.370 nan 0.000 0.509 136 P HA -0.035 nan 4.420 nan 0.000 0.234 136 P C 0.144 177.426 177.300 -0.031 0.000 1.167 136 P CA 0.615 63.671 63.100 -0.074 0.000 0.763 136 P CB 0.631 32.288 31.700 -0.072 0.000 0.835 137 D N -2.398 118.003 120.400 0.002 0.000 2.407 137 D HA -0.005 4.635 4.640 -0.000 0.000 0.208 137 D C 0.438 176.747 176.300 0.015 0.000 1.083 137 D CA 0.069 54.072 54.000 0.006 0.000 0.844 137 D CB 0.072 40.876 40.800 0.006 0.000 0.967 137 D HN 0.282 nan 8.370 nan 0.000 0.506 138 H N 2.842 121.885 119.070 -0.046 0.000 2.668 138 H HA 0.166 4.722 4.556 -0.000 0.000 0.303 138 H C -2.213 173.086 175.328 -0.047 0.000 1.074 138 H CA -1.632 54.390 56.048 -0.043 0.000 1.406 138 H CB 1.343 31.076 29.762 -0.048 0.000 1.442 138 H HN -0.073 nan 8.280 nan 0.000 0.482 139 P HA 0.030 nan 4.420 nan 0.000 0.271 139 P C 0.370 177.790 177.300 0.200 0.000 1.244 139 P CA 1.378 64.489 63.100 0.018 0.000 0.793 139 P CB 1.062 32.724 31.700 -0.063 0.000 0.984 140 A N -0.022 122.861 122.820 0.105 0.000 3.558 140 A HA -0.217 4.103 4.320 -0.000 0.000 0.227 140 A C 1.437 179.031 177.584 0.018 0.000 0.781 140 A CA 1.161 53.249 52.037 0.086 0.000 1.717 140 A CB -2.705 16.390 19.000 0.159 0.000 0.951 140 A HN 0.449 nan 8.150 nan 0.000 0.682 141 I N -0.937 119.649 120.570 0.027 0.000 3.300 141 I HA 0.028 4.198 4.170 -0.000 0.000 0.279 141 I C 2.105 178.193 176.117 -0.048 0.000 1.172 141 I CA 0.939 62.210 61.300 -0.048 0.000 1.431 141 I CB -0.149 37.806 38.000 -0.075 0.000 1.240 141 I HN 0.315 nan 8.210 nan 0.000 0.453 142 K N 0.485 120.874 120.400 -0.018 0.000 2.280 142 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 142 K C 1.569 178.161 176.600 -0.013 0.000 1.047 142 K CA 1.201 57.474 56.287 -0.024 0.000 0.942 142 K CB -0.033 32.459 32.500 -0.014 0.000 0.739 142 K HN 0.134 nan 8.250 nan 0.000 0.457 143 S N 0.539 116.236 115.700 -0.005 0.000 2.557 143 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 143 S C -0.065 174.533 174.600 -0.002 0.000 0.969 143 S CA -0.257 57.943 58.200 -0.000 0.000 0.927 143 S CB 0.152 63.355 63.200 0.005 0.000 0.806 143 S HN 0.220 nan 8.310 nan 0.000 0.489 144 D N 2.080 122.472 120.400 -0.014 0.000 2.313 144 D HA 0.090 4.730 4.640 -0.000 0.000 0.239 144 D C -0.130 176.176 176.300 0.009 0.000 1.142 144 D CA -0.179 53.813 54.000 -0.013 0.000 0.847 144 D CB 0.791 41.568 40.800 -0.039 0.000 1.082 144 D HN -0.040 nan 8.370 nan 0.000 0.480 145 D N 2.786 123.200 120.400 0.024 0.000 2.392 145 D HA -0.082 4.558 4.640 -0.000 0.000 0.228 145 D C 0.814 177.164 176.300 0.083 0.000 1.003 145 D CA 0.752 54.781 54.000 0.048 0.000 0.917 145 D CB 0.531 41.353 40.800 0.036 0.000 0.890 145 D HN 0.628 nan 8.370 nan 0.000 0.532 146 Q N -0.970 118.881 119.800 0.085 0.000 2.185 146 Q HA 0.250 4.590 4.340 -0.000 0.000 0.234 146 Q C 1.604 177.745 176.000 0.235 0.000 0.819 146 Q CA 0.048 55.937 55.803 0.143 0.000 0.961 146 Q CB 1.380 30.166 28.738 0.080 0.000 1.140 146 Q HN 0.183 nan 8.270 nan 0.000 0.492 147 L N -0.360 120.906 121.223 0.071 0.000 2.902 147 L HA 0.101 4.441 4.340 -0.000 0.000 0.254 147 L C 2.019 178.624 176.870 -0.442 0.000 1.115 147 L CA 0.440 55.160 54.840 -0.199 0.000 0.947 147 L CB 0.355 42.295 42.059 -0.197 0.000 1.369 147 L HN 0.090 nan 8.230 nan 0.000 0.538 148 S N 1.011 116.618 115.700 -0.156 0.000 2.423 148 S HA -0.236 4.234 4.470 -0.000 0.000 0.238 148 S C 1.797 176.323 174.600 -0.123 0.000 1.028 148 S CA 1.363 59.488 58.200 -0.124 0.000 1.000 148 S CB -0.836 62.358 63.200 -0.010 0.000 0.797 148 S HN 0.680 nan 8.310 nan 0.000 0.487 149 W N 1.152 122.431 121.300 -0.035 0.000 2.364 149 W HA 0.033 4.693 4.660 0.000 0.000 0.281 149 W C 1.732 178.208 176.519 -0.072 0.000 1.219 149 W CA 0.368 57.696 57.345 -0.028 0.000 1.220 149 W CB -0.836 28.603 29.460 -0.035 0.000 1.127 149 W HN 0.366 nan 8.180 nan 0.000 0.556 150 I N 1.555 121.471 120.570 -1.090 0.000 3.291 150 I HA -0.157 4.013 4.170 -0.000 0.000 0.279 150 I C 2.003 177.872 176.117 -0.413 0.000 1.294 150 I CA 0.777 61.404 61.300 -1.122 0.000 1.428 150 I CB -0.009 37.058 38.000 -1.556 0.000 1.070 150 I HN -0.185 nan 8.210 nan 0.000 0.478 151 S N 0.686 116.233 115.700 -0.256 0.000 2.461 151 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 151 S C 0.744 175.344 174.600 -0.001 0.000 1.005 151 S CA -0.030 58.106 58.200 -0.108 0.000 0.942 151 S CB -0.095 63.054 63.200 -0.084 0.000 0.776 151 S HN 0.321 nan 8.310 nan 0.000 0.514 152 R N 1.714 122.254 120.500 0.068 0.000 2.697 152 R HA 0.030 4.370 4.340 -0.000 0.000 0.265 152 R C 1.225 177.595 176.300 0.117 0.000 1.009 152 R CA 0.321 56.493 56.100 0.121 0.000 1.099 152 R CB -0.536 29.888 30.300 0.208 0.000 0.965 152 R HN 0.122 nan 8.270 nan 0.000 0.428 153 T N 2.473 117.074 114.554 0.078 0.000 2.833 153 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 153 T C 1.662 176.399 174.700 0.061 0.000 1.054 153 T CA 1.264 63.401 62.100 0.061 0.000 1.135 153 T CB -0.026 68.866 68.868 0.039 0.000 0.869 153 T HN 0.456 nan 8.240 nan 0.000 0.466 154 R N 0.261 120.792 120.500 0.051 0.000 2.293 154 R HA -0.036 4.304 4.340 -0.000 0.000 0.219 154 R C 1.485 177.735 176.300 -0.083 0.000 1.091 154 R CA 0.761 56.851 56.100 -0.018 0.000 1.004 154 R CB -0.114 30.157 30.300 -0.048 0.000 0.865 154 R HN 0.457 nan 8.270 nan 0.000 0.469 155 H N 0.093 119.209 119.070 0.077 0.000 2.520 155 H HA 0.177 4.733 4.556 -0.000 0.000 0.284 155 H C -0.098 175.268 175.328 0.064 0.000 1.037 155 H CA -0.099 56.001 56.048 0.087 0.000 1.168 155 H CB 0.332 30.155 29.762 0.101 0.000 1.497 155 H HN -0.009 nan 8.280 nan 0.000 0.547 156 R N 1.101 121.681 120.500 0.134 0.000 2.458 156 R HA 0.035 4.375 4.340 -0.000 0.000 0.303 156 R C 0.456 176.845 176.300 0.148 0.000 1.013 156 R CA -0.024 56.147 56.100 0.118 0.000 1.026 156 R CB 0.314 30.663 30.300 0.082 0.000 0.948 156 R HN 0.263 nan 8.270 nan 0.000 0.417 157 L N 2.624 123.960 121.223 0.188 0.000 3.548 157 L HA -0.327 4.013 4.340 -0.000 0.000 0.443 157 L C 1.418 178.413 176.870 0.208 0.000 1.286 157 L CA 0.336 55.357 54.840 0.302 0.000 0.863 157 L CB -1.379 40.928 42.059 0.413 0.000 1.734 157 L HN 0.767 nan 8.230 nan 0.000 0.873 158 R N -0.108 120.474 120.500 0.136 0.000 2.112 158 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 158 R C 2.139 178.441 176.300 0.004 0.000 1.137 158 R CA 2.243 58.416 56.100 0.122 0.000 0.944 158 R CB -0.966 29.451 30.300 0.196 0.000 0.857 158 R HN 0.748 nan 8.270 nan 0.000 0.435 159 T N -0.058 114.397 114.554 -0.165 0.000 2.699 159 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 159 T C 1.773 176.294 174.700 -0.299 0.000 1.036 159 T CA 1.527 63.437 62.100 -0.317 0.000 1.147 159 T CB -0.654 67.864 68.868 -0.585 0.000 0.862 159 T HN 0.233 nan 8.240 nan 0.000 0.446 160 F N 1.788 121.756 119.950 0.030 0.000 2.546 160 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 160 F C 2.457 178.267 175.800 0.017 0.000 1.120 160 F CA 0.304 58.315 58.000 0.019 0.000 1.456 160 F CB -0.325 38.686 39.000 0.018 0.000 1.088 160 F HN 0.047 nan 8.300 nan 0.000 0.572 161 R N -0.277 120.299 120.500 0.126 0.000 2.543 161 R HA 0.267 4.607 4.340 -0.000 0.000 0.323 161 R C 1.279 177.605 176.300 0.044 0.000 1.002 161 R CA 0.419 56.570 56.100 0.085 0.000 1.106 161 R CB 0.580 30.927 30.300 0.078 0.000 1.280 161 R HN 0.224 nan 8.270 nan 0.000 0.549 162 G N 1.605 110.418 108.800 0.023 0.000 2.168 162 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 162 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 162 G C 0.590 175.500 174.900 0.017 0.000 0.997 162 G CA 0.140 45.245 45.100 0.009 0.000 0.708 162 G HN 0.325 nan 8.290 nan 0.000 0.520 163 L N 0.257 121.501 121.223 0.036 0.000 2.627 163 L HA 0.168 4.508 4.340 -0.000 0.000 0.233 163 L C 1.732 178.651 176.870 0.081 0.000 1.144 163 L CA 0.403 55.282 54.840 0.066 0.000 0.892 163 L CB -0.314 41.808 42.059 0.104 0.000 1.039 163 L HN 0.263 nan 8.230 nan 0.000 0.442 164 T N -0.743 113.835 114.554 0.040 0.000 2.770 164 T HA 0.112 4.462 4.350 -0.000 0.000 0.281 164 T C 1.458 176.172 174.700 0.024 0.000 0.981 164 T CA 0.295 62.415 62.100 0.033 0.000 0.955 164 T CB 1.480 70.339 68.868 -0.015 0.000 1.060 164 T HN 0.355 nan 8.240 nan 0.000 0.531 165 S N 1.465 117.179 115.700 0.023 0.000 2.380 165 S HA -0.159 4.311 4.470 -0.000 0.000 0.217 165 S C 2.332 176.937 174.600 0.008 0.000 1.036 165 S CA 1.176 59.387 58.200 0.018 0.000 1.050 165 S CB -1.188 62.029 63.200 0.028 0.000 1.016 165 S HN 0.795 nan 8.310 nan 0.000 0.419 166 A N 1.909 124.728 122.820 -0.001 0.000 2.019 166 A HA 0.227 4.547 4.320 -0.000 0.000 0.219 166 A C 2.325 179.900 177.584 -0.014 0.000 1.164 166 A CA 1.548 53.580 52.037 -0.009 0.000 0.644 166 A CB -1.726 17.257 19.000 -0.029 0.000 0.805 166 A HN 0.694 nan 8.150 nan 0.000 0.449 167 G N -0.256 108.534 108.800 -0.016 0.000 2.459 167 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 167 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 167 G C 1.775 176.673 174.900 -0.003 0.000 1.183 167 G CA 0.965 46.057 45.100 -0.014 0.000 0.776 167 G HN 0.562 nan 8.290 nan 0.000 0.552 168 R N -0.146 120.355 120.500 0.002 0.000 2.115 168 R HA 0.086 4.426 4.340 -0.000 0.000 0.230 168 R C 2.844 179.145 176.300 0.002 0.000 1.111 168 R CA 0.838 56.940 56.100 0.003 0.000 0.976 168 R CB -0.149 30.152 30.300 0.002 0.000 0.870 168 R HN 0.289 nan 8.270 nan 0.000 0.445 169 R N -0.379 120.122 120.500 0.002 0.000 2.073 169 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 169 R C 2.493 178.796 176.300 0.004 0.000 1.120 169 R CA 1.284 57.387 56.100 0.005 0.000 0.967 169 R CB -0.649 29.656 30.300 0.009 0.000 0.862 169 R HN 0.271 nan 8.270 nan 0.000 0.436 170 C N 1.190 120.491 119.300 0.001 0.000 2.419 170 C HA 0.001 4.461 4.460 -0.000 0.000 0.281 170 C C 2.137 177.128 174.990 0.002 0.000 1.336 170 C CA 0.542 59.560 59.018 0.000 0.000 1.770 170 C CB -0.812 26.924 27.740 -0.006 0.000 1.929 170 C HN 0.335 nan 8.230 nan 0.000 0.509 171 R N 0.114 120.614 120.500 0.002 0.000 2.319 171 R HA 0.148 4.488 4.340 -0.000 0.000 0.204 171 R C 1.643 177.945 176.300 0.003 0.000 0.954 171 R CA 0.710 56.811 56.100 0.003 0.000 1.066 171 R CB -0.395 29.907 30.300 0.003 0.000 0.991 171 R HN 0.694 nan 8.270 nan 0.000 0.486 172 G N 1.212 110.014 108.800 0.003 0.000 2.179 172 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 172 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 172 G C 0.487 175.388 174.900 0.001 0.000 1.010 172 G CA 0.022 45.123 45.100 0.003 0.000 0.736 172 G HN 0.345 nan 8.290 nan 0.000 0.513 173 L N -0.897 120.326 121.223 0.001 0.000 2.611 173 L HA 0.241 4.581 4.340 -0.000 0.000 0.229 173 L C 2.742 179.611 176.870 -0.003 0.000 1.137 173 L CA -0.006 54.834 54.840 -0.002 0.000 0.901 173 L CB -0.175 41.882 42.059 -0.003 0.000 1.098 173 L HN 0.237 nan 8.230 nan 0.000 0.456 174 R N 0.588 121.087 120.500 -0.001 0.000 2.082 174 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 174 R C 1.253 177.551 176.300 -0.002 0.000 1.136 174 R CA 1.135 57.234 56.100 -0.001 0.000 0.935 174 R CB -0.591 29.710 30.300 0.002 0.000 0.842 174 R HN 0.358 nan 8.270 nan 0.000 0.430 175 G N 0.072 108.871 108.800 -0.001 0.000 2.442 175 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.249 175 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.249 175 G C 0.028 174.926 174.900 -0.003 0.000 1.263 175 G CA -0.371 44.728 45.100 -0.002 0.000 0.846 175 G HN 0.351 nan 8.290 nan 0.000 0.555 176 Q N 1.207 121.005 119.800 -0.004 0.000 2.384 176 Q HA 0.164 4.503 4.340 -0.000 0.000 0.207 176 Q C 1.571 177.568 176.000 -0.004 0.000 0.904 176 Q CA 0.370 56.170 55.803 -0.005 0.000 0.933 176 Q CB 0.932 29.666 28.738 -0.007 0.000 1.077 176 Q HN 0.640 nan 8.270 nan 0.000 0.522 177 G N 0.818 109.616 108.800 -0.003 0.000 3.410 177 G HA2 0.132 4.092 3.960 -0.000 0.000 0.189 177 G HA3 0.132 4.092 3.960 -0.000 0.000 0.189 177 G C -0.662 174.237 174.900 -0.001 0.000 1.404 177 G CA -0.541 44.558 45.100 -0.002 0.000 0.898 177 G HN -0.046 nan 8.290 nan 0.000 0.650 178 K N 0.624 121.023 120.400 -0.001 0.000 2.511 178 K HA 0.303 4.623 4.320 -0.000 0.000 0.280 178 K C 1.101 177.701 176.600 0.000 0.000 1.008 178 K CA 1.253 57.540 56.287 -0.000 0.000 1.050 178 K CB 0.057 32.557 32.500 0.000 0.000 0.889 178 K HN 1.097 nan 8.250 nan 0.000 0.484 179 G N 1.859 110.659 108.800 0.000 0.000 2.254 179 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 179 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 179 G C 0.370 175.271 174.900 0.001 0.000 1.003 179 G CA 0.399 45.500 45.100 0.001 0.000 0.622 179 G HN 0.758 nan 8.290 nan 0.000 0.507 180 S N 0.364 116.064 115.700 -0.000 0.000 2.573 180 S HA 0.471 4.941 4.470 -0.000 0.000 0.244 180 S C 1.204 175.803 174.600 -0.001 0.000 0.984 180 S CA 0.807 59.007 58.200 -0.001 0.000 1.001 180 S CB 0.648 63.847 63.200 -0.001 0.000 0.788 180 S HN 0.400 nan 8.310 nan 0.000 0.456 181 E N 2.364 122.564 120.200 -0.001 0.000 2.072 181 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 181 E C 1.584 178.183 176.600 -0.001 0.000 0.985 181 E CA 0.943 57.343 56.400 -0.001 0.000 0.801 181 E CB -0.002 29.698 29.700 -0.001 0.000 0.750 181 E HN 0.471 nan 8.360 nan 0.000 0.452 182 K N 0.119 120.519 120.400 -0.000 0.000 2.374 182 K HA 0.172 4.492 4.320 -0.000 0.000 0.196 182 K C 1.274 177.874 176.600 0.000 0.000 1.023 182 K CA 0.125 56.412 56.287 0.000 0.000 1.103 182 K CB 0.958 33.459 32.500 0.000 0.000 0.848 182 K HN 0.029 nan 8.250 nan 0.000 0.528 183 V N 0.758 120.672 119.914 0.000 0.000 2.502 183 V HA 0.033 4.153 4.120 -0.000 0.000 0.234 183 V C 1.127 177.220 176.094 -0.000 0.000 1.072 183 V CA 0.366 62.666 62.300 0.000 0.000 1.094 183 V CB 0.021 31.844 31.823 0.000 0.000 0.761 183 V HN 0.205 nan 8.190 nan 0.000 0.489 184 R N 2.051 122.550 120.500 -0.002 0.000 2.539 184 R HA 0.148 4.488 4.340 -0.000 0.000 0.275 184 R C -1.618 174.680 176.300 -0.003 0.000 1.077 184 R CA -1.043 55.055 56.100 -0.003 0.000 1.097 184 R CB 1.091 31.389 30.300 -0.004 0.000 1.018 184 R HN 0.197 nan 8.270 nan 0.000 0.483 185 P HA 0.010 nan 4.420 nan 0.000 0.235 185 P C -0.687 176.611 177.300 -0.003 0.000 1.177 185 P CA 0.532 63.630 63.100 -0.004 0.000 0.785 185 P CB 0.493 32.190 31.700 -0.004 0.000 0.885 186 S N -2.134 113.566 115.700 -0.001 0.000 2.552 186 S HA 0.315 4.785 4.470 -0.000 0.000 0.272 186 S C 0.533 175.135 174.600 0.002 0.000 1.150 186 S CA -0.835 57.366 58.200 0.001 0.000 0.849 186 S CB 0.577 63.778 63.200 0.001 0.000 1.113 186 S HN -0.148 nan 8.310 nan 0.000 0.458 187 L N 1.226 122.451 121.223 0.003 0.000 2.027 187 L HA 0.046 4.386 4.340 -0.000 0.000 0.206 187 L C 3.006 179.878 176.870 0.003 0.000 1.074 187 L CA 1.487 56.329 54.840 0.004 0.000 0.745 187 L CB -0.435 41.627 42.059 0.005 0.000 0.898 187 L HN 0.849 nan 8.230 nan 0.000 0.433 188 R N -0.172 120.331 120.500 0.004 0.000 2.091 188 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 188 R C 2.285 178.587 176.300 0.002 0.000 1.136 188 R CA 1.599 57.701 56.100 0.004 0.000 0.959 188 R CB -0.334 29.970 30.300 0.006 0.000 0.856 188 R HN 0.229 nan 8.270 nan 0.000 0.437 189 V N 1.670 121.585 119.914 0.002 0.000 2.594 189 V HA -0.143 3.977 4.120 -0.000 0.000 0.253 189 V C 0.714 176.808 176.094 0.000 0.000 1.069 189 V CA 1.667 63.968 62.300 0.001 0.000 1.082 189 V CB -0.346 31.476 31.823 -0.000 0.000 0.680 189 V HN 0.386 nan 8.190 nan 0.000 0.469 190 N N 0.455 119.156 118.700 0.001 0.000 2.322 190 N HA 0.173 4.913 4.740 -0.000 0.000 0.216 190 N C 1.311 176.821 175.510 0.000 0.000 1.144 190 N CA 0.847 53.897 53.050 0.000 0.000 0.830 190 N CB 0.426 38.913 38.487 0.000 0.000 1.034 190 N HN 0.618 nan 8.380 nan 0.000 0.484 191 G N 1.143 109.944 108.800 0.001 0.000 2.168 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 191 G C 0.442 175.343 174.900 0.001 0.000 0.997 191 G CA 0.589 45.689 45.100 0.000 0.000 0.708 191 G HN 0.855 nan 8.290 nan 0.000 0.520 192 A N -1.787 121.034 122.820 0.002 0.000 2.648 192 A HA -0.097 4.223 4.320 -0.000 0.000 0.297 192 A C 1.063 178.648 177.584 0.001 0.000 1.467 192 A CA 2.167 54.206 52.037 0.002 0.000 0.731 192 A CB -1.680 17.322 19.000 0.003 0.000 1.085 192 A HN 1.176 nan 8.150 nan 0.000 0.437 193 K N -0.892 119.509 120.400 0.001 0.000 2.413 193 K HA 0.511 4.831 4.320 -0.000 0.000 0.204 193 K C 0.677 177.278 176.600 0.001 0.000 1.041 193 K CA 0.685 56.973 56.287 0.001 0.000 1.082 193 K CB 0.947 33.447 32.500 0.000 0.000 0.871 193 K HN 1.042 nan 8.250 nan 0.000 0.535 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486