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 1rtv_1_A DATA FIRST_RESID -2 DATA SEQUENCE SMAMKATRLA IPDVILFEPR VFGDDRGFFF ESYNQRAFEE ACGHPVSFVQ DATA SEQUENCE DNHSRSARGV LRGLHYQIRQ AQGKLVRATL GEVFDVAVDL RRGSPTFGQW DATA SEQUENCE VGERLSAENK RQMWIPAGFA HGFVVLSEYA EFLYKTTDFW APEHERCIVW DATA SEQUENCE NDPELKIDWP LQDAPLLSEK DRQGKAFADA DCFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.606 174.600 0.011 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 -1 M N -0.494 119.116 119.600 0.018 0.000 2.230 -1 M HA 0.865 5.345 4.480 -0.001 0.000 0.317 -1 M C -0.002 176.325 176.300 0.045 0.000 2.040 -1 M CA 0.195 55.514 55.300 0.032 0.000 1.661 -1 M CB 0.625 33.250 32.600 0.042 0.000 2.168 -1 M HN 0.567 nan 8.290 nan 0.000 0.896 0 A N 0.928 123.782 122.820 0.056 0.000 3.293 0 A HA 0.336 4.656 4.320 -0.001 0.000 0.200 0 A C -0.266 177.376 177.584 0.097 0.000 2.554 0 A CA 0.333 52.420 52.037 0.083 0.000 1.628 0 A CB -1.575 17.490 19.000 0.109 0.000 0.251 0 A HN 1.235 nan 8.150 nan 0.000 0.647 1 M N -1.361 118.287 119.600 0.080 0.000 2.415 1 M HA 0.592 5.072 4.480 -0.001 0.000 0.292 1 M C -1.459 174.896 176.300 0.092 0.000 1.107 1 M CA -0.500 54.854 55.300 0.091 0.000 0.927 1 M CB 0.831 33.508 32.600 0.128 0.000 1.808 1 M HN 0.093 nan 8.290 nan 0.000 0.509 2 K N 2.147 122.580 120.400 0.056 0.000 2.295 2 K HA 0.764 5.084 4.320 -0.001 0.000 0.270 2 K C -0.648 175.966 176.600 0.023 0.000 1.011 2 K CA 0.123 56.422 56.287 0.020 0.000 0.953 2 K CB 1.435 33.922 32.500 -0.021 0.000 0.956 2 K HN 0.731 nan 8.250 nan 0.000 0.477 3 A N 2.038 124.820 122.820 -0.064 0.000 2.374 3 A HA 0.525 4.844 4.320 -0.001 0.000 0.305 3 A C -1.009 176.437 177.584 -0.230 0.000 1.053 3 A CA -0.597 51.286 52.037 -0.257 0.000 0.726 3 A CB 1.537 20.416 19.000 -0.202 0.000 1.229 3 A HN 0.558 nan 8.150 nan 0.000 0.431 4 T N 2.788 117.168 114.554 -0.291 0.000 2.949 4 T HA 0.345 4.695 4.350 -0.001 0.000 0.300 4 T C -0.237 174.349 174.700 -0.189 0.000 0.988 4 T CA -0.526 61.462 62.100 -0.186 0.000 0.993 4 T CB 0.827 69.614 68.868 -0.135 0.000 0.984 4 T HN 0.685 nan 8.240 nan 0.000 0.442 5 R N 2.670 123.086 120.500 -0.139 0.000 2.491 5 R HA 0.443 4.783 4.340 -0.001 0.000 0.283 5 R C 0.067 176.316 176.300 -0.085 0.000 1.072 5 R CA -0.270 55.768 56.100 -0.104 0.000 1.048 5 R CB 0.662 30.921 30.300 -0.069 0.000 0.983 5 R HN 0.495 nan 8.270 nan 0.000 0.450 6 L N 1.002 122.180 121.223 -0.075 0.000 2.544 6 L HA 0.298 4.638 4.340 -0.001 0.000 0.256 6 L C 1.756 178.590 176.870 -0.060 0.000 1.097 6 L CA -0.400 54.398 54.840 -0.070 0.000 0.812 6 L CB 0.468 42.484 42.059 -0.072 0.000 1.440 6 L HN 0.708 nan 8.230 nan 0.000 0.496 7 A N 0.479 123.253 122.820 -0.077 0.000 1.958 7 A HA -0.105 4.215 4.320 -0.001 0.000 0.221 7 A C 1.051 178.605 177.584 -0.050 0.000 1.178 7 A CA 1.373 53.360 52.037 -0.083 0.000 0.642 7 A CB -0.791 18.127 19.000 -0.136 0.000 0.816 7 A HN 0.469 nan 8.150 nan 0.000 0.453 8 I N 0.244 120.800 120.570 -0.023 0.000 2.287 8 I HA 0.150 4.319 4.170 -0.001 0.000 0.290 8 I C -1.794 174.351 176.117 0.046 0.000 1.069 8 I CA -1.933 59.395 61.300 0.046 0.000 1.237 8 I CB 1.405 39.490 38.000 0.142 0.000 1.418 8 I HN 0.032 nan 8.210 nan 0.000 0.481 9 P HA -0.193 nan 4.420 nan 0.000 0.217 9 P C 0.898 178.223 177.300 0.041 0.000 1.151 9 P CA 1.387 64.502 63.100 0.025 0.000 0.849 9 P CB 0.179 31.897 31.700 0.030 0.000 0.787 10 D N -1.141 119.313 120.400 0.090 0.000 2.310 10 D HA -0.034 4.605 4.640 -0.001 0.000 0.212 10 D C 0.387 176.702 176.300 0.026 0.000 0.965 10 D CA 0.659 54.727 54.000 0.112 0.000 0.879 10 D CB -0.081 40.831 40.800 0.186 0.000 0.921 10 D HN 0.071 nan 8.370 nan 0.000 0.510 11 V N 2.440 122.306 119.914 -0.079 0.000 2.406 11 V HA 0.222 4.342 4.120 -0.001 0.000 0.272 11 V C 0.500 176.552 176.094 -0.070 0.000 1.043 11 V CA -0.309 61.877 62.300 -0.188 0.000 0.915 11 V CB 1.413 33.068 31.823 -0.278 0.000 0.988 11 V HN -0.077 nan 8.190 nan 0.000 0.466 12 I N 5.407 125.976 120.570 -0.002 0.000 2.569 12 I HA 0.455 4.625 4.170 -0.001 0.000 0.296 12 I C -0.752 175.252 176.117 -0.188 0.000 1.028 12 I CA -0.861 60.353 61.300 -0.143 0.000 1.082 12 I CB 2.160 40.001 38.000 -0.266 0.000 1.264 12 I HN 0.416 nan 8.210 nan 0.000 0.429 13 L N 6.167 127.218 121.223 -0.288 0.000 2.287 13 L HA 0.539 4.879 4.340 -0.001 0.000 0.287 13 L C -1.268 175.408 176.870 -0.322 0.000 1.022 13 L CA 0.169 54.901 54.840 -0.181 0.000 0.814 13 L CB 0.666 42.664 42.059 -0.103 0.000 1.217 13 L HN 0.247 nan 8.230 nan 0.000 0.420 14 F N 3.133 123.109 119.950 0.043 0.000 2.422 14 F HA 0.494 5.021 4.527 -0.000 0.000 0.333 14 F C 0.384 176.178 175.800 -0.010 0.000 1.095 14 F CA -0.437 57.581 58.000 0.031 0.000 1.038 14 F CB 1.469 40.519 39.000 0.082 0.000 1.156 14 F HN 0.430 nan 8.300 nan 0.000 0.483 15 E N 4.122 124.401 120.200 0.132 0.000 2.267 15 E HA 0.331 4.680 4.350 -0.001 0.000 0.248 15 E C -2.598 173.995 176.600 -0.012 0.000 0.899 15 E CA -2.485 53.923 56.400 0.013 0.000 0.764 15 E CB 1.445 31.122 29.700 -0.038 0.000 1.227 15 E HN 0.184 nan 8.360 nan 0.000 0.421 16 P HA -0.005 nan 4.420 nan 0.000 0.268 16 P C -0.708 176.504 177.300 -0.145 0.000 1.205 16 P CA -0.013 63.047 63.100 -0.067 0.000 0.771 16 P CB 0.465 32.096 31.700 -0.115 0.000 0.858 17 R N 2.362 122.826 120.500 -0.059 0.000 2.438 17 R HA 0.365 4.704 4.340 -0.001 0.000 0.287 17 R C -0.817 175.378 176.300 -0.175 0.000 1.077 17 R CA -0.368 55.636 56.100 -0.159 0.000 1.034 17 R CB 0.318 30.536 30.300 -0.136 0.000 0.993 17 R HN 0.225 nan 8.270 nan 0.000 0.459 18 V N 4.961 124.682 119.914 -0.322 0.000 2.630 18 V HA 0.505 4.625 4.120 -0.001 0.000 0.305 18 V C -0.818 175.084 176.094 -0.320 0.000 1.046 18 V CA -0.573 61.620 62.300 -0.177 0.000 0.934 18 V CB 1.586 33.270 31.823 -0.233 0.000 1.003 18 V HN 0.584 nan 8.190 nan 0.000 0.451 19 F N 1.771 121.826 119.950 0.175 0.000 2.518 19 F HA 0.830 5.356 4.527 -0.001 0.000 0.323 19 F C 0.687 176.629 175.800 0.236 0.000 1.129 19 F CA 0.325 58.440 58.000 0.192 0.000 0.920 19 F CB 1.766 40.907 39.000 0.235 0.000 1.160 19 F HN 0.915 nan 8.300 nan 0.000 0.440 20 G N 2.843 111.828 108.800 0.309 0.000 2.472 20 G HA2 0.212 4.172 3.960 -0.001 0.000 0.205 20 G HA3 0.212 4.172 3.960 -0.001 0.000 0.205 20 G C -1.531 173.503 174.900 0.223 0.000 1.270 20 G CA -0.162 45.097 45.100 0.264 0.000 0.974 20 G HN 0.934 nan 8.290 nan 0.000 0.542 21 D N -2.195 118.349 120.400 0.239 0.000 3.076 21 D HA 0.514 5.154 4.640 -0.001 0.000 0.301 21 D C 0.612 177.090 176.300 0.298 0.000 1.260 21 D CA 0.343 54.469 54.000 0.209 0.000 1.027 21 D CB -0.398 40.477 40.800 0.125 0.000 1.370 21 D HN 0.302 nan 8.370 nan 0.000 0.602 22 D N -1.174 119.355 120.400 0.216 0.000 2.219 22 D HA 0.001 4.641 4.640 -0.001 0.000 0.205 22 D C 1.639 178.023 176.300 0.141 0.000 0.970 22 D CA 1.135 55.273 54.000 0.231 0.000 0.851 22 D CB 0.054 40.942 40.800 0.146 0.000 0.943 22 D HN 0.258 nan 8.370 nan 0.000 0.488 23 R N -0.322 120.233 120.500 0.092 0.000 2.210 23 R HA 0.336 4.676 4.340 -0.001 0.000 0.203 23 R C 0.878 177.177 176.300 -0.003 0.000 1.010 23 R CA 0.484 56.605 56.100 0.035 0.000 1.008 23 R CB 0.637 30.959 30.300 0.036 0.000 0.923 23 R HN 0.025 nan 8.270 nan 0.000 0.469 24 G N 0.921 109.735 108.800 0.024 0.000 2.766 24 G HA2 0.502 4.462 3.960 -0.001 0.000 0.297 24 G HA3 0.502 4.462 3.960 -0.001 0.000 0.297 24 G C -1.379 173.582 174.900 0.101 0.000 1.431 24 G CA -0.671 44.416 45.100 -0.022 0.000 1.042 24 G HN 0.102 nan 8.290 nan 0.000 0.542 25 F N 0.312 120.354 119.950 0.153 0.000 2.668 25 F HA 0.880 5.407 4.527 -0.000 0.000 0.309 25 F C -2.275 173.696 175.800 0.286 0.000 1.117 25 F CA -2.930 55.199 58.000 0.215 0.000 0.951 25 F CB 1.644 40.761 39.000 0.194 0.000 1.323 25 F HN 0.523 nan 8.300 nan 0.000 0.451 26 F N 3.910 124.215 119.950 0.591 0.000 2.556 26 F HA 0.824 5.351 4.527 -0.000 0.000 0.314 26 F C -1.775 174.354 175.800 0.549 0.000 1.106 26 F CA -1.773 56.484 58.000 0.428 0.000 0.911 26 F CB 1.912 41.019 39.000 0.178 0.000 1.190 26 F HN 0.657 nan 8.300 nan 0.000 0.448 27 F N 2.136 121.546 119.950 -0.899 0.000 2.631 27 F HA 0.546 5.072 4.527 -0.001 0.000 0.308 27 F C -1.440 173.980 175.800 -0.633 0.000 1.097 27 F CA -1.008 56.697 58.000 -0.492 0.000 0.952 27 F CB 1.321 40.202 39.000 -0.198 0.000 1.307 27 F HN 0.435 nan 8.300 nan 0.000 0.450 28 E N 1.696 121.882 120.200 -0.023 0.000 2.129 28 E HA 0.184 4.533 4.350 -0.001 0.000 0.283 28 E C 0.329 176.985 176.600 0.094 0.000 1.080 28 E CA -0.033 56.353 56.400 -0.022 0.000 0.867 28 E CB 1.196 30.955 29.700 0.097 0.000 1.056 28 E HN 0.772 nan 8.360 nan 0.000 0.404 29 S N 3.666 119.337 115.700 -0.049 0.000 2.527 29 S HA -0.062 4.408 4.470 -0.001 0.000 0.222 29 S C 0.050 174.686 174.600 0.060 0.000 0.985 29 S CA 0.161 58.407 58.200 0.075 0.000 0.921 29 S CB 0.075 63.248 63.200 -0.044 0.000 0.772 29 S HN 0.559 nan 8.310 nan 0.000 0.529 30 Y N 1.059 121.272 120.300 -0.144 0.000 2.424 30 Y HA 0.513 5.062 4.550 -0.001 0.000 0.323 30 Y C -2.017 173.798 175.900 -0.142 0.000 1.174 30 Y CA -1.323 56.648 58.100 -0.216 0.000 1.060 30 Y CB 1.102 39.369 38.460 -0.321 0.000 1.314 30 Y HN 0.104 nan 8.280 nan 0.000 0.439 31 N N 5.907 124.066 118.700 -0.903 0.000 2.577 31 N HA 0.122 4.861 4.740 -0.001 0.000 0.275 31 N C 0.292 175.329 175.510 -0.787 0.000 1.091 31 N CA -0.183 52.464 53.050 -0.671 0.000 0.843 31 N CB 1.937 40.262 38.487 -0.270 0.000 1.295 31 N HN 1.096 nan 8.380 nan 0.000 0.530 32 Q N 2.524 121.838 119.800 -0.809 0.000 2.156 32 Q HA -0.209 4.131 4.340 -0.001 0.000 0.211 32 Q C 1.289 177.200 176.000 -0.148 0.000 0.995 32 Q CA 1.874 57.452 55.803 -0.375 0.000 0.877 32 Q CB 0.273 28.940 28.738 -0.118 0.000 0.920 32 Q HN 0.574 nan 8.270 nan 0.000 0.416 33 R N -0.710 119.706 120.500 -0.141 0.000 2.062 33 R HA -0.109 4.231 4.340 -0.001 0.000 0.231 33 R C 2.358 178.624 176.300 -0.056 0.000 1.136 33 R CA 1.191 57.248 56.100 -0.072 0.000 0.948 33 R CB -0.429 29.836 30.300 -0.060 0.000 0.845 33 R HN 0.329 nan 8.270 nan 0.000 0.430 34 A N 0.621 123.401 122.820 -0.068 0.000 1.902 34 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 34 A C 1.981 179.562 177.584 -0.005 0.000 1.181 34 A CA 1.186 53.208 52.037 -0.025 0.000 0.623 34 A CB -0.645 18.349 19.000 -0.010 0.000 0.818 34 A HN 0.383 nan 8.150 nan 0.000 0.443 35 F N 0.749 120.574 119.950 -0.210 0.000 2.113 35 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 35 F C 2.245 177.940 175.800 -0.175 0.000 1.103 35 F CA 2.156 60.026 58.000 -0.217 0.000 1.248 35 F CB -0.185 38.644 39.000 -0.284 0.000 0.999 35 F HN 0.336 nan 8.300 nan 0.000 0.475 36 E N -0.319 119.873 120.200 -0.013 0.000 2.110 36 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 36 E C 1.996 178.497 176.600 -0.166 0.000 0.988 36 E CA 1.332 57.655 56.400 -0.128 0.000 0.804 36 E CB -0.202 29.480 29.700 -0.030 0.000 0.745 36 E HN 0.418 nan 8.360 nan 0.000 0.458 37 E N 1.009 121.148 120.200 -0.102 0.000 2.106 37 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 37 E C 1.772 178.312 176.600 -0.099 0.000 0.984 37 E CA 1.306 57.660 56.400 -0.075 0.000 0.806 37 E CB -0.126 29.549 29.700 -0.040 0.000 0.750 37 E HN 0.213 nan 8.360 nan 0.000 0.458 38 A N 0.182 122.925 122.820 -0.128 0.000 1.873 38 A HA -0.152 4.168 4.320 -0.001 0.000 0.215 38 A C 2.550 180.010 177.584 -0.206 0.000 1.186 38 A CA 1.520 53.482 52.037 -0.124 0.000 0.616 38 A CB -1.060 17.937 19.000 -0.005 0.000 0.823 38 A HN 0.644 nan 8.150 nan 0.000 0.442 39 C N -1.901 117.162 119.300 -0.394 0.000 2.618 39 C HA 0.511 4.970 4.460 -0.001 0.000 0.264 39 C C 1.928 176.794 174.990 -0.206 0.000 1.334 39 C CA 0.434 59.218 59.018 -0.391 0.000 1.731 39 C CB -0.802 26.427 27.740 -0.852 0.000 1.852 39 C HN 1.696 nan 8.230 nan 0.000 0.566 40 G N 0.814 109.510 108.800 -0.173 0.000 2.179 40 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.260 40 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.260 40 G C -0.134 174.804 174.900 0.064 0.000 0.977 40 G CA 1.085 46.170 45.100 -0.025 0.000 0.641 40 G HN 1.541 nan 8.290 nan 0.000 0.533 41 H N -2.903 116.148 119.070 -0.032 0.000 3.014 41 H HA 0.693 5.248 4.556 -0.000 0.000 0.337 41 H C -3.233 172.096 175.328 0.002 0.000 1.320 41 H CA -1.853 54.195 56.048 -0.000 0.000 1.128 41 H CB 0.305 30.084 29.762 0.028 0.000 1.862 41 H HN 0.084 nan 8.280 nan 0.000 0.536 42 P HA 0.176 nan 4.420 nan 0.000 0.267 42 P C -0.725 176.654 177.300 0.131 0.000 1.200 42 P CA -0.248 62.905 63.100 0.089 0.000 0.772 42 P CB 0.737 32.496 31.700 0.098 0.000 0.855 43 V N 1.916 121.844 119.914 0.023 0.000 2.888 43 V HA 0.408 4.528 4.120 -0.001 0.000 0.309 43 V C -0.340 175.647 176.094 -0.179 0.000 1.114 43 V CA -0.488 61.757 62.300 -0.090 0.000 0.940 43 V CB 2.420 34.111 31.823 -0.219 0.000 1.021 43 V HN 0.402 nan 8.190 nan 0.000 0.426 44 S N 3.232 118.772 115.700 -0.266 0.000 2.502 44 S HA 0.759 5.229 4.470 -0.001 0.000 0.304 44 S C -1.010 173.339 174.600 -0.420 0.000 1.097 44 S CA -0.331 57.739 58.200 -0.217 0.000 1.045 44 S CB 1.037 64.185 63.200 -0.087 0.000 1.019 44 S HN 0.471 nan 8.310 nan 0.000 0.481 45 F N 1.904 121.788 119.950 -0.109 0.000 2.411 45 F HA 0.340 4.867 4.527 -0.001 0.000 0.352 45 F C 1.215 176.922 175.800 -0.156 0.000 1.123 45 F CA -0.630 57.275 58.000 -0.160 0.000 1.044 45 F CB 1.500 40.328 39.000 -0.286 0.000 1.135 45 F HN 0.466 nan 8.300 nan 0.000 0.461 46 V N 0.177 120.052 119.914 -0.066 0.000 3.661 46 V HA 0.285 4.405 4.120 -0.001 0.000 0.271 46 V C -0.055 175.945 176.094 -0.156 0.000 1.315 46 V CA 0.259 62.459 62.300 -0.167 0.000 1.072 46 V CB 0.079 31.619 31.823 -0.471 0.000 0.830 46 V HN 0.786 nan 8.190 nan 0.000 0.443 47 Q N 0.356 120.081 119.800 -0.124 0.000 2.309 47 Q HA 0.446 4.786 4.340 -0.001 0.000 0.273 47 Q C -2.130 173.814 176.000 -0.095 0.000 1.040 47 Q CA -0.601 55.167 55.803 -0.058 0.000 0.834 47 Q CB 2.529 31.252 28.738 -0.025 0.000 1.345 47 Q HN 0.464 nan 8.270 nan 0.000 0.414 48 D N 2.497 122.823 120.400 -0.123 0.000 2.362 48 D HA 0.461 5.101 4.640 -0.001 0.000 0.247 48 D C -0.966 175.176 176.300 -0.264 0.000 1.050 48 D CA -0.354 53.505 54.000 -0.235 0.000 0.839 48 D CB 1.352 42.031 40.800 -0.202 0.000 1.283 48 D HN 0.376 nan 8.370 nan 0.000 0.477 49 N N 0.757 119.163 118.700 -0.490 0.000 2.284 49 N HA 0.289 5.029 4.740 -0.001 0.000 0.300 49 N C -1.214 174.128 175.510 -0.279 0.000 1.047 49 N CA -0.473 52.323 53.050 -0.422 0.000 0.821 49 N CB 2.354 40.436 38.487 -0.674 0.000 1.337 49 N HN 0.466 nan 8.380 nan 0.000 0.482 50 H N -0.206 118.761 119.070 -0.173 0.000 2.667 50 H HA 0.499 5.055 4.556 -0.000 0.000 0.353 50 H C -0.965 174.369 175.328 0.010 0.000 1.072 50 H CA -0.498 55.504 56.048 -0.078 0.000 1.214 50 H CB 1.079 30.794 29.762 -0.079 0.000 1.600 50 H HN 0.647 nan 8.280 nan 0.000 0.527 51 S N 4.603 120.532 115.700 0.382 0.000 2.588 51 S HA 0.487 4.957 4.470 -0.001 0.000 0.275 51 S C -1.182 173.607 174.600 0.316 0.000 1.130 51 S CA -1.196 57.194 58.200 0.317 0.000 0.855 51 S CB 2.547 65.935 63.200 0.314 0.000 1.116 51 S HN 0.777 nan 8.310 nan 0.000 0.472 52 R N 0.902 121.537 120.500 0.225 0.000 2.561 52 R HA 0.745 5.085 4.340 -0.001 0.000 0.297 52 R C -1.506 174.910 176.300 0.194 0.000 0.969 52 R CA -0.278 55.936 56.100 0.191 0.000 0.879 52 R CB 1.769 32.125 30.300 0.093 0.000 1.178 52 R HN 0.807 nan 8.270 nan 0.000 0.445 53 S N 1.639 117.488 115.700 0.249 0.000 2.541 53 S HA 0.633 5.103 4.470 -0.001 0.000 0.271 53 S C -1.008 173.766 174.600 0.291 0.000 1.133 53 S CA -0.735 57.603 58.200 0.230 0.000 0.876 53 S CB 1.889 65.198 63.200 0.181 0.000 1.105 53 S HN 0.794 nan 8.310 nan 0.000 0.470 54 A N 1.631 124.577 122.820 0.210 0.000 2.246 54 A HA 0.661 4.981 4.320 -0.001 0.000 0.291 54 A C 0.388 177.916 177.584 -0.093 0.000 1.103 54 A CA -0.510 51.520 52.037 -0.013 0.000 0.844 54 A CB 0.184 19.113 19.000 -0.120 0.000 1.136 54 A HN 0.823 nan 8.150 nan 0.000 0.500 55 R N -0.651 119.728 120.500 -0.202 0.000 2.500 55 R HA 0.196 4.536 4.340 -0.001 0.000 0.281 55 R C 1.367 177.590 176.300 -0.128 0.000 0.953 55 R CA 1.716 57.733 56.100 -0.137 0.000 1.108 55 R CB -0.293 29.912 30.300 -0.158 0.000 0.901 55 R HN 1.703 nan 8.270 nan 0.000 0.410 56 G N 2.116 110.844 108.800 -0.121 0.000 2.212 56 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.266 56 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.266 56 G C 0.151 174.907 174.900 -0.240 0.000 0.978 56 G CA 0.172 45.165 45.100 -0.178 0.000 0.632 56 G HN 0.551 nan 8.290 nan 0.000 0.537 57 V N 1.255 121.052 119.914 -0.195 0.000 2.585 57 V HA 0.437 4.557 4.120 -0.001 0.000 0.296 57 V C 0.712 176.585 176.094 -0.369 0.000 1.035 57 V CA 0.560 62.713 62.300 -0.245 0.000 1.084 57 V CB 1.562 33.294 31.823 -0.152 0.000 0.953 57 V HN 0.451 nan 8.190 nan 0.000 0.483 58 L N 7.175 128.097 121.223 -0.502 0.000 2.377 58 L HA 0.563 4.902 4.340 -0.001 0.000 0.270 58 L C -0.079 176.398 176.870 -0.656 0.000 0.991 58 L CA -0.566 53.873 54.840 -0.669 0.000 0.851 58 L CB 0.927 42.467 42.059 -0.865 0.000 1.218 58 L HN 0.573 nan 8.230 nan 0.000 0.420 59 R N 3.554 123.555 120.500 -0.832 0.000 2.229 59 R HA 0.781 5.121 4.340 -0.001 0.000 0.328 59 R C -0.281 175.560 176.300 -0.765 0.000 1.009 59 R CA -0.272 55.411 56.100 -0.695 0.000 0.864 59 R CB 1.763 31.634 30.300 -0.716 0.000 1.085 59 R HN 0.758 nan 8.270 nan 0.000 0.453 60 G N 1.402 109.803 108.800 -0.666 0.000 2.547 60 G HA2 0.341 4.301 3.960 -0.001 0.000 0.291 60 G HA3 0.341 4.301 3.960 -0.001 0.000 0.291 60 G C -0.897 173.903 174.900 -0.165 0.000 1.471 60 G CA -0.881 43.906 45.100 -0.522 0.000 0.798 60 G HN 0.565 nan 8.290 nan 0.000 0.504 61 L N 1.043 122.266 121.223 -0.001 0.000 3.573 61 L HA -0.171 4.169 4.340 -0.001 0.000 0.578 61 L C -0.189 176.960 176.870 0.465 0.000 1.299 61 L CA 0.456 55.451 54.840 0.259 0.000 0.914 61 L CB -1.764 40.466 42.059 0.285 0.000 1.563 61 L HN 0.786 nan 8.230 nan 0.000 0.860 62 H N 0.584 119.842 119.070 0.313 0.000 2.472 62 H HA 0.713 5.269 4.556 -0.001 0.000 0.338 62 H C -0.356 175.271 175.328 0.499 0.000 1.133 62 H CA -0.425 55.815 56.048 0.319 0.000 1.216 62 H CB 1.720 31.661 29.762 0.298 0.000 1.497 62 H HN 0.330 nan 8.280 nan 0.000 0.500 63 Y N -0.939 119.587 120.300 0.377 0.000 2.620 63 Y HA 0.270 4.819 4.550 -0.000 0.000 0.331 63 Y C -1.919 174.141 175.900 0.267 0.000 1.173 63 Y CA -1.233 57.089 58.100 0.369 0.000 1.076 63 Y CB 1.061 39.792 38.460 0.452 0.000 1.336 63 Y HN 0.491 nan 8.280 nan 0.000 0.459 64 Q N 2.367 122.426 119.800 0.433 0.000 2.331 64 Q HA 0.558 4.897 4.340 -0.001 0.000 0.267 64 Q C -0.100 176.065 176.000 0.275 0.000 1.006 64 Q CA -0.678 55.273 55.803 0.247 0.000 0.818 64 Q CB 2.816 31.707 28.738 0.255 0.000 1.276 64 Q HN 0.893 nan 8.270 nan 0.000 0.450 65 I N 0.370 120.955 120.570 0.024 0.000 2.494 65 I HA -0.001 4.169 4.170 -0.001 0.000 0.250 65 I C 0.745 176.909 176.117 0.078 0.000 1.112 65 I CA 0.525 61.716 61.300 -0.181 0.000 1.438 65 I CB 0.274 38.105 38.000 -0.281 0.000 1.111 65 I HN 0.385 nan 8.210 nan 0.000 0.431 66 R N 1.583 122.160 120.500 0.129 0.000 2.500 66 R HA 0.267 4.607 4.340 -0.001 0.000 0.277 66 R C -0.139 176.326 176.300 0.274 0.000 1.026 66 R CA -0.359 55.876 56.100 0.225 0.000 1.058 66 R CB 0.880 31.346 30.300 0.276 0.000 1.078 66 R HN 0.207 nan 8.270 nan 0.000 0.509 67 Q N -0.410 119.518 119.800 0.213 0.000 2.451 67 Q HA -0.206 4.134 4.340 -0.001 0.000 0.305 67 Q C -0.682 175.449 176.000 0.220 0.000 1.345 67 Q CA 0.607 56.514 55.803 0.173 0.000 0.854 67 Q CB -0.965 27.822 28.738 0.082 0.000 1.162 67 Q HN 0.769 nan 8.270 nan 0.000 0.440 68 A N 1.231 124.208 122.820 0.262 0.000 2.520 68 A HA 0.254 4.573 4.320 -0.001 0.000 0.235 68 A C 0.295 178.025 177.584 0.244 0.000 1.065 68 A CA 0.536 52.776 52.037 0.338 0.000 0.764 68 A CB 0.364 19.599 19.000 0.391 0.000 1.002 68 A HN 0.421 nan 8.150 nan 0.000 0.502 69 Q N 0.559 120.506 119.800 0.244 0.000 2.331 69 Q HA 0.569 4.909 4.340 -0.001 0.000 0.272 69 Q C -0.062 175.994 176.000 0.094 0.000 1.062 69 Q CA -0.550 55.359 55.803 0.177 0.000 0.806 69 Q CB 2.060 30.929 28.738 0.218 0.000 1.312 69 Q HN 0.888 nan 8.270 nan 0.000 0.431 70 G N 1.731 110.573 108.800 0.070 0.000 2.448 70 G HA2 0.567 4.527 3.960 -0.001 0.000 0.285 70 G HA3 0.567 4.527 3.960 -0.001 0.000 0.285 70 G C -0.826 174.092 174.900 0.031 0.000 1.176 70 G CA -0.447 44.550 45.100 -0.173 0.000 0.852 70 G HN 0.384 nan 8.290 nan 0.000 0.530 71 K N 0.315 120.628 120.400 -0.144 0.000 2.482 71 K HA 0.409 4.729 4.320 -0.001 0.000 0.251 71 K C -1.580 175.170 176.600 0.251 0.000 0.936 71 K CA -0.811 55.551 56.287 0.126 0.000 0.791 71 K CB 2.624 35.047 32.500 -0.129 0.000 1.213 71 K HN 0.291 nan 8.250 nan 0.000 0.428 72 L N 4.137 125.574 121.223 0.356 0.000 2.316 72 L HA 0.476 4.816 4.340 -0.001 0.000 0.280 72 L C -1.025 175.844 176.870 -0.001 0.000 1.006 72 L CA -0.650 54.341 54.840 0.253 0.000 0.836 72 L CB 1.489 43.578 42.059 0.051 0.000 1.221 72 L HN 0.473 nan 8.230 nan 0.000 0.418 73 V N 3.825 123.719 119.914 -0.032 0.000 2.769 73 V HA 0.912 5.032 4.120 -0.001 0.000 0.312 73 V C -0.592 175.359 176.094 -0.239 0.000 1.061 73 V CA -0.630 61.522 62.300 -0.247 0.000 0.931 73 V CB 1.786 33.456 31.823 -0.254 0.000 1.010 73 V HN 1.020 nan 8.190 nan 0.000 0.433 74 R N 2.886 123.116 120.500 -0.451 0.000 2.752 74 R HA 0.894 5.234 4.340 -0.001 0.000 0.271 74 R C -1.285 174.834 176.300 -0.302 0.000 1.026 74 R CA -0.502 55.448 56.100 -0.251 0.000 0.901 74 R CB 1.902 32.122 30.300 -0.134 0.000 1.243 74 R HN 1.327 nan 8.270 nan 0.000 0.463 75 A N 0.659 123.432 122.820 -0.078 0.000 2.273 75 A HA 0.389 4.708 4.320 -0.001 0.000 0.315 75 A C 0.579 178.161 177.584 -0.003 0.000 1.256 75 A CA -0.524 51.514 52.037 0.000 0.000 0.851 75 A CB 1.129 20.183 19.000 0.090 0.000 1.172 75 A HN 0.837 nan 8.150 nan 0.000 0.508 76 T N 0.435 114.971 114.554 -0.030 0.000 3.067 76 T HA 0.302 4.652 4.350 -0.001 0.000 0.257 76 T C 0.263 175.002 174.700 0.065 0.000 1.105 76 T CA 0.516 62.628 62.100 0.020 0.000 1.104 76 T CB -0.303 68.546 68.868 -0.030 0.000 0.925 76 T HN 0.494 nan 8.240 nan 0.000 0.498 77 L N 0.591 121.855 121.223 0.068 0.000 2.431 77 L HA 0.662 5.001 4.340 -0.001 0.000 0.266 77 L C 0.282 177.217 176.870 0.109 0.000 0.978 77 L CA 0.670 55.569 54.840 0.097 0.000 0.822 77 L CB 1.564 43.688 42.059 0.108 0.000 1.310 77 L HN 0.487 nan 8.230 nan 0.000 0.409 78 G N 3.193 112.058 108.800 0.108 0.000 2.642 78 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.231 78 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.231 78 G C -0.678 174.283 174.900 0.101 0.000 1.338 78 G CA 0.258 45.425 45.100 0.111 0.000 0.883 78 G HN 0.976 nan 8.290 nan 0.000 0.570 79 E N -1.242 119.022 120.200 0.107 0.000 2.275 79 E HA 0.591 4.941 4.350 -0.001 0.000 0.270 79 E C -0.152 176.530 176.600 0.137 0.000 0.882 79 E CA -0.505 55.962 56.400 0.111 0.000 0.758 79 E CB 1.999 31.757 29.700 0.097 0.000 1.195 79 E HN 1.539 nan 8.360 nan 0.000 0.419 80 V N 1.099 121.107 119.914 0.157 0.000 3.074 80 V HA 0.702 4.821 4.120 -0.001 0.000 0.314 80 V C -1.211 175.051 176.094 0.280 0.000 1.117 80 V CA -0.988 61.435 62.300 0.206 0.000 1.014 80 V CB 1.669 33.560 31.823 0.114 0.000 1.057 80 V HN 0.670 nan 8.190 nan 0.000 0.438 81 F N 2.055 122.105 119.950 0.166 0.000 2.402 81 F HA 0.722 5.248 4.527 -0.001 0.000 0.355 81 F C -0.416 175.505 175.800 0.201 0.000 1.123 81 F CA -0.480 57.616 58.000 0.160 0.000 1.021 81 F CB 1.115 40.215 39.000 0.165 0.000 1.160 81 F HN 0.889 nan 8.300 nan 0.000 0.451 82 D N 4.580 124.863 120.400 -0.195 0.000 2.192 82 D HA 0.632 5.272 4.640 -0.001 0.000 0.246 82 D C -1.551 174.591 176.300 -0.264 0.000 1.042 82 D CA -0.344 53.621 54.000 -0.058 0.000 0.847 82 D CB 1.756 42.638 40.800 0.135 0.000 1.186 82 D HN 0.328 nan 8.370 nan 0.000 0.461 83 V N 2.082 121.918 119.914 -0.130 0.000 2.735 83 V HA 0.837 4.957 4.120 -0.001 0.000 0.310 83 V C -0.450 175.676 176.094 0.052 0.000 1.061 83 V CA -0.796 61.414 62.300 -0.150 0.000 0.913 83 V CB 1.633 33.258 31.823 -0.330 0.000 1.005 83 V HN 0.768 nan 8.190 nan 0.000 0.428 84 A N 3.734 126.625 122.820 0.118 0.000 2.356 84 A HA 0.904 5.223 4.320 -0.001 0.000 0.310 84 A C -1.228 176.557 177.584 0.335 0.000 1.075 84 A CA -0.548 51.622 52.037 0.221 0.000 0.746 84 A CB 1.842 20.884 19.000 0.071 0.000 1.221 84 A HN 0.686 nan 8.150 nan 0.000 0.443 85 V N 2.250 122.392 119.914 0.379 0.000 2.487 85 V HA 0.329 4.449 4.120 -0.001 0.000 0.298 85 V C -0.766 175.316 176.094 -0.021 0.000 1.028 85 V CA -0.651 61.769 62.300 0.200 0.000 0.860 85 V CB 1.860 33.725 31.823 0.071 0.000 0.991 85 V HN 0.934 nan 8.190 nan 0.000 0.427 86 D N 4.337 124.535 120.400 -0.336 0.000 2.339 86 D HA 0.319 4.959 4.640 -0.001 0.000 0.241 86 D C 0.147 176.159 176.300 -0.481 0.000 1.183 86 D CA 0.068 53.506 54.000 -0.937 0.000 0.859 86 D CB 1.126 41.529 40.800 -0.662 0.000 1.067 86 D HN 0.480 nan 8.370 nan 0.000 0.484 87 L N 3.932 124.941 121.223 -0.357 0.000 3.141 87 L HA 0.309 4.649 4.340 -0.001 0.000 0.267 87 L C 0.655 177.709 176.870 0.307 0.000 1.281 87 L CA -0.354 54.550 54.840 0.107 0.000 1.037 87 L CB 0.186 42.291 42.059 0.077 0.000 1.407 87 L HN 0.054 nan 8.230 nan 0.000 0.566 88 R N 1.523 122.096 120.500 0.123 0.000 2.234 88 R HA 0.232 4.572 4.340 -0.001 0.000 0.324 88 R C 0.392 176.729 176.300 0.062 0.000 1.054 88 R CA -0.555 55.584 56.100 0.066 0.000 0.912 88 R CB 0.846 31.104 30.300 -0.070 0.000 1.030 88 R HN 0.156 nan 8.270 nan 0.000 0.455 89 R N 1.906 122.412 120.500 0.010 0.000 2.486 89 R HA -0.150 4.189 4.340 -0.001 0.000 0.304 89 R C 0.658 176.902 176.300 -0.093 0.000 0.913 89 R CA 1.617 57.650 56.100 -0.112 0.000 1.124 89 R CB -0.063 30.204 30.300 -0.054 0.000 0.891 89 R HN 0.971 nan 8.270 nan 0.000 0.410 90 G N 2.457 111.165 108.800 -0.153 0.000 2.184 90 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.264 90 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.264 90 G C 0.127 175.016 174.900 -0.019 0.000 0.975 90 G CA 0.455 45.507 45.100 -0.079 0.000 0.642 90 G HN 0.765 nan 8.290 nan 0.000 0.536 91 S N 1.158 116.869 115.700 0.018 0.000 2.537 91 S HA 0.412 4.882 4.470 -0.001 0.000 0.286 91 S C -0.070 174.581 174.600 0.084 0.000 1.299 91 S CA -0.143 58.091 58.200 0.057 0.000 1.067 91 S CB 1.022 64.258 63.200 0.061 0.000 0.864 91 S HN 0.115 nan 8.310 nan 0.000 0.494 92 P HA -0.019 nan 4.420 nan 0.000 0.223 92 P C 0.779 178.114 177.300 0.058 0.000 1.144 92 P CA 1.029 64.158 63.100 0.049 0.000 0.783 92 P CB -0.098 31.620 31.700 0.029 0.000 0.771 93 T N -5.625 108.963 114.554 0.058 0.000 3.228 93 T HA 0.212 4.562 4.350 -0.001 0.000 0.278 93 T C 0.078 174.791 174.700 0.021 0.000 1.014 93 T CA -0.706 61.409 62.100 0.025 0.000 0.904 93 T CB -1.143 67.726 68.868 0.002 0.000 1.110 93 T HN -0.150 nan 8.240 nan 0.000 0.541 94 F N 3.019 122.945 119.950 -0.041 0.000 2.612 94 F HA 0.387 4.914 4.527 -0.000 0.000 0.389 94 F C 1.435 177.259 175.800 0.041 0.000 1.055 94 F CA 1.235 59.225 58.000 -0.017 0.000 1.232 94 F CB -0.209 38.804 39.000 0.021 0.000 1.044 94 F HN 0.484 nan 8.300 nan 0.000 0.560 95 G N 3.768 112.085 108.800 -0.805 0.000 2.176 95 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.253 95 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.253 95 G C 0.131 174.787 174.900 -0.406 0.000 0.979 95 G CA 0.190 44.876 45.100 -0.690 0.000 0.641 95 G HN 0.736 nan 8.290 nan 0.000 0.530 96 Q N -0.364 119.291 119.800 -0.243 0.000 2.221 96 Q HA 0.610 4.950 4.340 -0.001 0.000 0.242 96 Q C 0.228 176.207 176.000 -0.034 0.000 0.940 96 Q CA -0.473 55.236 55.803 -0.157 0.000 0.896 96 Q CB 1.381 30.032 28.738 -0.145 0.000 1.226 96 Q HN 0.654 nan 8.270 nan 0.000 0.463 97 W N 0.104 121.326 121.300 -0.130 0.000 3.031 97 W HA 0.670 5.329 4.660 -0.001 0.000 0.337 97 W C -1.550 174.924 176.519 -0.075 0.000 1.187 97 W CA -1.102 56.186 57.345 -0.094 0.000 1.166 97 W CB 0.424 29.794 29.460 -0.150 0.000 1.437 97 W HN 0.475 nan 8.180 nan 0.000 0.551 98 V N -0.472 119.593 119.914 0.252 0.000 3.007 98 V HA 1.037 5.156 4.120 -0.001 0.000 0.311 98 V C -0.513 175.756 176.094 0.290 0.000 1.120 98 V CA -0.659 61.688 62.300 0.078 0.000 0.980 98 V CB 1.291 33.090 31.823 -0.041 0.000 1.033 98 V HN 1.143 nan 8.190 nan 0.000 0.429 99 G N 1.225 110.135 108.800 0.184 0.000 2.706 99 G HA2 0.760 4.720 3.960 -0.001 0.000 0.297 99 G HA3 0.760 4.720 3.960 -0.001 0.000 0.297 99 G C -1.627 173.109 174.900 -0.272 0.000 1.403 99 G CA -0.475 44.503 45.100 -0.204 0.000 0.954 99 G HN 0.736 nan 8.290 nan 0.000 0.500 100 E N 0.247 120.170 120.200 -0.462 0.000 2.390 100 E HA 0.305 4.654 4.350 -0.001 0.000 0.277 100 E C -0.694 175.850 176.600 -0.092 0.000 0.939 100 E CA -0.819 55.489 56.400 -0.153 0.000 0.769 100 E CB 2.670 32.337 29.700 -0.055 0.000 1.251 100 E HN 0.509 nan 8.360 nan 0.000 0.450 101 R N 1.484 122.061 120.500 0.129 0.000 2.234 101 R HA 0.450 4.790 4.340 -0.001 0.000 0.324 101 R C -0.189 176.173 176.300 0.103 0.000 1.054 101 R CA -0.172 56.041 56.100 0.188 0.000 0.912 101 R CB 0.456 30.887 30.300 0.217 0.000 1.030 101 R HN 0.221 nan 8.270 nan 0.000 0.455 102 L N 2.025 123.312 121.223 0.107 0.000 2.346 102 L HA 0.581 4.920 4.340 -0.001 0.000 0.276 102 L C 0.027 176.948 176.870 0.085 0.000 1.006 102 L CA -0.683 54.207 54.840 0.082 0.000 0.817 102 L CB 1.859 43.976 42.059 0.097 0.000 1.272 102 L HN 0.728 nan 8.230 nan 0.000 0.421 103 S N 0.571 116.300 115.700 0.050 0.000 2.638 103 S HA 0.666 5.136 4.470 -0.001 0.000 0.274 103 S C 0.395 175.009 174.600 0.023 0.000 1.157 103 S CA -0.158 58.073 58.200 0.051 0.000 0.826 103 S CB 1.762 64.992 63.200 0.050 0.000 1.139 103 S HN 0.636 nan 8.310 nan 0.000 0.474 104 A N 0.575 123.421 122.820 0.043 0.000 1.930 104 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 104 A C 1.771 179.358 177.584 0.006 0.000 1.175 104 A CA 1.785 53.851 52.037 0.049 0.000 0.627 104 A CB -1.078 17.975 19.000 0.088 0.000 0.815 104 A HN 0.840 nan 8.150 nan 0.000 0.443 105 E N 0.870 121.071 120.200 0.002 0.000 2.028 105 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 105 E C 1.843 178.380 176.600 -0.104 0.000 0.988 105 E CA 1.547 57.926 56.400 -0.034 0.000 0.799 105 E CB -0.360 29.339 29.700 -0.003 0.000 0.755 105 E HN 0.856 nan 8.360 nan 0.000 0.447 106 N N 0.751 119.403 118.700 -0.081 0.000 2.457 106 N HA -0.120 4.620 4.740 -0.001 0.000 0.180 106 N C -0.073 175.334 175.510 -0.172 0.000 1.050 106 N CA 0.736 53.721 53.050 -0.108 0.000 0.906 106 N CB 0.030 38.485 38.487 -0.053 0.000 0.968 106 N HN 0.011 nan 8.380 nan 0.000 0.445 107 K N -1.069 119.220 120.400 -0.185 0.000 3.193 107 K HA -0.233 4.087 4.320 -0.001 0.000 0.294 107 K C -0.549 175.952 176.600 -0.164 0.000 1.185 107 K CA 0.661 56.788 56.287 -0.267 0.000 0.866 107 K CB -1.204 30.922 32.500 -0.624 0.000 1.227 107 K HN 0.404 nan 8.250 nan 0.000 0.467 108 R N 1.073 121.527 120.500 -0.076 0.000 2.582 108 R HA 0.237 4.577 4.340 -0.001 0.000 0.271 108 R C 0.166 176.489 176.300 0.039 0.000 1.078 108 R CA 0.115 56.208 56.100 -0.011 0.000 1.127 108 R CB 0.632 30.932 30.300 -0.001 0.000 1.038 108 R HN 0.179 nan 8.270 nan 0.000 0.500 109 Q N 1.396 121.262 119.800 0.109 0.000 2.456 109 Q HA 0.476 4.816 4.340 -0.001 0.000 0.283 109 Q C -1.056 175.081 176.000 0.228 0.000 1.084 109 Q CA -0.848 55.046 55.803 0.152 0.000 0.801 109 Q CB 2.861 31.710 28.738 0.185 0.000 1.434 109 Q HN 0.343 nan 8.270 nan 0.000 0.419 110 M N 1.534 121.264 119.600 0.217 0.000 2.395 110 M HA 0.405 4.885 4.480 -0.001 0.000 0.307 110 M C -1.758 174.757 176.300 0.359 0.000 1.091 110 M CA -0.481 54.960 55.300 0.235 0.000 0.919 110 M CB 2.354 35.021 32.600 0.112 0.000 1.662 110 M HN 0.627 nan 8.290 nan 0.000 0.440 111 W N 6.506 127.951 121.300 0.242 0.000 2.361 111 W HA 0.602 5.262 4.660 -0.001 0.000 0.309 111 W C -2.172 174.369 176.519 0.037 0.000 1.122 111 W CA -0.591 56.914 57.345 0.267 0.000 1.208 111 W CB 0.689 30.436 29.460 0.478 0.000 1.246 111 W HN 0.579 nan 8.180 nan 0.000 0.490 112 I N 9.438 129.652 120.570 -0.595 0.000 2.495 112 I HA 0.199 4.369 4.170 -0.001 0.000 0.277 112 I C -1.998 173.472 176.117 -1.078 0.000 1.045 112 I CA -2.207 58.609 61.300 -0.806 0.000 1.135 112 I CB 1.573 39.324 38.000 -0.415 0.000 1.241 112 I HN 0.118 nan 8.210 nan 0.000 0.469 113 P HA 0.059 nan 4.420 nan 0.000 0.271 113 P C -0.158 176.969 177.300 -0.288 0.000 1.244 113 P CA -0.310 62.314 63.100 -0.793 0.000 0.793 113 P CB 0.543 32.068 31.700 -0.292 0.000 0.984 114 A N 1.120 123.847 122.820 -0.156 0.000 2.561 114 A HA 0.376 4.696 4.320 -0.001 0.000 0.234 114 A C 1.447 178.835 177.584 -0.328 0.000 1.055 114 A CA 1.004 52.957 52.037 -0.140 0.000 0.756 114 A CB -1.576 17.401 19.000 -0.038 0.000 0.986 114 A HN 0.883 nan 8.150 nan 0.000 0.505 115 G N 0.239 108.449 108.800 -0.983 0.000 2.179 115 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.220 115 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.220 115 G C -0.057 174.423 174.900 -0.700 0.000 0.990 115 G CA 0.196 44.401 45.100 -1.492 0.000 0.646 115 G HN 0.716 nan 8.290 nan 0.000 0.517 116 F N 0.987 120.716 119.950 -0.368 0.000 2.556 116 F HA 0.781 5.308 4.527 0.000 0.000 0.327 116 F C 0.608 176.445 175.800 0.061 0.000 1.059 116 F CA -0.367 57.569 58.000 -0.108 0.000 0.953 116 F CB 2.064 41.009 39.000 -0.091 0.000 1.227 116 F HN 0.257 nan 8.300 nan 0.000 0.478 117 A N 1.247 124.231 122.820 0.273 0.000 2.312 117 A HA 0.498 4.818 4.320 -0.001 0.000 0.328 117 A C -1.321 176.506 177.584 0.404 0.000 1.158 117 A CA -0.349 51.918 52.037 0.382 0.000 0.821 117 A CB 0.715 19.908 19.000 0.322 0.000 1.170 117 A HN 0.861 nan 8.150 nan 0.000 0.490 118 H N 0.383 119.636 119.070 0.306 0.000 2.690 118 H HA 0.680 5.236 4.556 -0.001 0.000 0.368 118 H C -0.469 174.955 175.328 0.160 0.000 1.150 118 H CA 0.075 56.248 56.048 0.208 0.000 1.174 118 H CB 2.062 31.926 29.762 0.171 0.000 1.684 118 H HN 1.010 nan 8.280 nan 0.000 0.538 119 G N 2.616 111.006 108.800 -0.684 0.000 2.673 119 G HA2 0.468 4.428 3.960 -0.001 0.000 0.292 119 G HA3 0.468 4.428 3.960 -0.001 0.000 0.292 119 G C -2.063 172.682 174.900 -0.259 0.000 1.450 119 G CA -0.670 44.131 45.100 -0.498 0.000 0.837 119 G HN 0.584 nan 8.290 nan 0.000 0.505 120 F N -0.933 118.836 119.950 -0.301 0.000 2.654 120 F HA 0.818 5.345 4.527 -0.001 0.000 0.308 120 F C -1.578 174.159 175.800 -0.104 0.000 1.108 120 F CA -1.509 56.408 58.000 -0.139 0.000 0.957 120 F CB 1.742 40.504 39.000 -0.397 0.000 1.309 120 F HN 0.628 nan 8.300 nan 0.000 0.446 121 V N 3.164 123.214 119.914 0.227 0.000 2.680 121 V HA 0.738 4.858 4.120 -0.001 0.000 0.309 121 V C -1.195 175.005 176.094 0.178 0.000 1.052 121 V CA -0.836 61.473 62.300 0.014 0.000 0.908 121 V CB 2.100 33.908 31.823 -0.025 0.000 1.001 121 V HN 0.857 nan 8.190 nan 0.000 0.431 122 V N 7.743 127.703 119.914 0.077 0.000 2.498 122 V HA 0.266 4.386 4.120 -0.001 0.000 0.279 122 V C 0.876 177.003 176.094 0.056 0.000 1.048 122 V CA 0.036 62.406 62.300 0.118 0.000 0.967 122 V CB 1.272 33.152 31.823 0.095 0.000 0.988 122 V HN 0.853 nan 8.190 nan 0.000 0.473 123 L N 3.232 124.503 121.223 0.080 0.000 2.575 123 L HA 0.173 4.512 4.340 -0.001 0.000 0.228 123 L C 1.260 178.144 176.870 0.023 0.000 1.075 123 L CA 0.245 55.112 54.840 0.044 0.000 0.867 123 L CB 0.201 42.302 42.059 0.070 0.000 1.097 123 L HN 0.764 nan 8.230 nan 0.000 0.485 124 S N -1.282 114.442 115.700 0.039 0.000 2.730 124 S HA 0.144 4.614 4.470 -0.001 0.000 0.284 124 S C 0.932 175.522 174.600 -0.018 0.000 1.153 124 S CA -0.613 57.604 58.200 0.028 0.000 0.995 124 S CB 1.849 65.088 63.200 0.065 0.000 1.058 124 S HN 0.170 nan 8.310 nan 0.000 0.552 125 E N -0.293 119.885 120.200 -0.037 0.000 2.114 125 E HA -0.167 4.182 4.350 -0.001 0.000 0.199 125 E C -0.690 175.708 176.600 -0.336 0.000 1.008 125 E CA 1.430 57.733 56.400 -0.163 0.000 0.810 125 E CB 0.034 29.690 29.700 -0.075 0.000 0.739 125 E HN 0.687 nan 8.360 nan 0.000 0.456 126 Y N -2.293 118.034 120.300 0.045 0.000 2.552 126 Y HA 0.525 5.075 4.550 -0.001 0.000 0.337 126 Y C -0.767 175.179 175.900 0.076 0.000 1.094 126 Y CA -0.862 57.272 58.100 0.057 0.000 1.028 126 Y CB 2.238 40.731 38.460 0.055 0.000 1.321 126 Y HN -0.050 nan 8.280 nan 0.000 0.456 127 A N 2.084 125.081 122.820 0.294 0.000 2.449 127 A HA 0.715 5.035 4.320 -0.001 0.000 0.302 127 A C -1.482 176.230 177.584 0.213 0.000 1.048 127 A CA -0.763 51.404 52.037 0.216 0.000 0.708 127 A CB 1.503 20.616 19.000 0.190 0.000 1.274 127 A HN 0.727 nan 8.150 nan 0.000 0.410 128 E N 0.911 121.211 120.200 0.167 0.000 2.145 128 E HA 0.478 4.828 4.350 -0.001 0.000 0.270 128 E C -1.922 174.731 176.600 0.088 0.000 0.906 128 E CA -0.249 56.237 56.400 0.143 0.000 0.761 128 E CB 2.018 31.801 29.700 0.139 0.000 1.116 128 E HN 0.489 nan 8.360 nan 0.000 0.408 129 F N 4.377 124.255 119.950 -0.121 0.000 2.507 129 F HA 0.491 5.018 4.527 -0.001 0.000 0.325 129 F C -1.294 174.390 175.800 -0.193 0.000 1.116 129 F CA -0.985 56.896 58.000 -0.198 0.000 0.930 129 F CB 0.889 39.695 39.000 -0.324 0.000 1.146 129 F HN 0.351 nan 8.300 nan 0.000 0.447 130 L N 5.747 126.612 121.223 -0.597 0.000 2.401 130 L HA 0.825 5.165 4.340 -0.001 0.000 0.266 130 L C -1.975 174.605 176.870 -0.482 0.000 0.991 130 L CA -0.857 53.690 54.840 -0.489 0.000 0.818 130 L CB 2.061 43.831 42.059 -0.482 0.000 1.321 130 L HN 0.660 nan 8.230 nan 0.000 0.413 131 Y N -0.166 119.892 120.300 -0.403 0.000 2.615 131 Y HA 0.786 5.335 4.550 -0.000 0.000 0.341 131 Y C -1.323 174.427 175.900 -0.250 0.000 1.089 131 Y CA -1.322 56.565 58.100 -0.354 0.000 1.049 131 Y CB 1.636 39.920 38.460 -0.295 0.000 1.296 131 Y HN 0.535 nan 8.280 nan 0.000 0.470 132 K N 1.663 121.969 120.400 -0.157 0.000 2.244 132 K HA 0.625 4.945 4.320 -0.001 0.000 0.260 132 K C -0.929 175.832 176.600 0.269 0.000 0.951 132 K CA -0.750 55.397 56.287 -0.233 0.000 0.826 132 K CB 2.101 34.030 32.500 -0.952 0.000 1.108 132 K HN 0.878 nan 8.250 nan 0.000 0.433 133 T N -2.313 112.453 114.554 0.353 0.000 2.924 133 T HA 0.238 4.588 4.350 -0.001 0.000 0.291 133 T C 0.985 175.830 174.700 0.241 0.000 1.045 133 T CA -0.825 61.512 62.100 0.395 0.000 1.015 133 T CB 1.568 70.620 68.868 0.307 0.000 1.103 133 T HN 0.590 nan 8.240 nan 0.000 0.496 134 T N -2.264 112.350 114.554 0.100 0.000 3.107 134 T HA 0.272 4.621 4.350 -0.001 0.000 0.249 134 T C -0.055 174.586 174.700 -0.099 0.000 1.096 134 T CA 0.081 62.132 62.100 -0.082 0.000 1.012 134 T CB -0.177 68.657 68.868 -0.056 0.000 0.977 134 T HN 0.666 nan 8.240 nan 0.000 0.527 135 D N -0.383 119.965 120.400 -0.087 0.000 2.623 135 D HA 0.394 5.034 4.640 -0.001 0.000 0.241 135 D C -1.465 174.770 176.300 -0.109 0.000 1.241 135 D CA -1.054 52.852 54.000 -0.157 0.000 0.788 135 D CB 1.391 42.226 40.800 0.058 0.000 1.413 135 D HN 0.056 nan 8.370 nan 0.000 0.429 136 F N 0.709 120.745 119.950 0.143 0.000 2.429 136 F HA 0.254 4.781 4.527 -0.001 0.000 0.348 136 F C 0.623 176.558 175.800 0.226 0.000 1.109 136 F CA -0.746 57.361 58.000 0.178 0.000 1.232 136 F CB 0.430 39.498 39.000 0.114 0.000 1.157 136 F HN 0.237 nan 8.300 nan 0.000 0.564 137 W N 4.220 125.685 121.300 0.275 0.000 2.565 137 W HA 0.477 5.137 4.660 -0.001 0.000 0.325 137 W C -0.806 175.804 176.519 0.152 0.000 1.408 137 W CA -0.856 56.619 57.345 0.216 0.000 1.350 137 W CB 0.158 29.758 29.460 0.233 0.000 1.426 137 W HN 0.532 nan 8.180 nan 0.000 0.538 138 A N 9.180 131.773 122.820 -0.379 0.000 2.285 138 A HA 0.439 4.759 4.320 -0.001 0.000 0.310 138 A C -1.721 175.407 177.584 -0.761 0.000 1.266 138 A CA -1.464 50.234 52.037 -0.564 0.000 0.832 138 A CB 1.269 20.017 19.000 -0.419 0.000 1.163 138 A HN 0.536 nan 8.150 nan 0.000 0.499 139 P HA -0.210 nan 4.420 nan 0.000 0.217 139 P C 1.223 178.357 177.300 -0.276 0.000 1.148 139 P CA 1.485 64.175 63.100 -0.684 0.000 0.828 139 P CB 0.264 31.620 31.700 -0.574 0.000 0.783 140 E N -1.135 118.974 120.200 -0.152 0.000 2.516 140 E HA -0.177 4.173 4.350 -0.001 0.000 0.199 140 E C 0.452 177.153 176.600 0.167 0.000 1.069 140 E CA 1.270 57.689 56.400 0.032 0.000 0.876 140 E CB -0.831 28.923 29.700 0.091 0.000 0.843 140 E HN 0.402 nan 8.360 nan 0.000 0.530 141 H N -0.127 118.828 119.070 -0.190 0.000 3.233 141 H HA 0.317 4.873 4.556 -0.000 0.000 0.263 141 H C -0.387 174.846 175.328 -0.159 0.000 1.168 141 H CA -0.483 55.480 56.048 -0.141 0.000 1.159 141 H CB 0.567 30.275 29.762 -0.089 0.000 1.593 141 H HN 0.195 nan 8.280 nan 0.000 0.580 142 E N 2.259 122.407 120.200 -0.086 0.000 2.259 142 E HA 0.177 4.527 4.350 -0.001 0.000 0.281 142 E C -0.056 176.412 176.600 -0.219 0.000 1.037 142 E CA -0.551 55.771 56.400 -0.130 0.000 0.854 142 E CB 0.610 30.235 29.700 -0.125 0.000 1.051 142 E HN 0.115 nan 8.360 nan 0.000 0.409 143 R N 2.459 122.722 120.500 -0.395 0.000 2.705 143 R HA 0.570 4.910 4.340 -0.001 0.000 0.246 143 R C -0.730 175.330 176.300 -0.401 0.000 1.142 143 R CA -0.705 55.115 56.100 -0.468 0.000 1.114 143 R CB 1.249 31.143 30.300 -0.676 0.000 1.256 143 R HN 0.595 nan 8.270 nan 0.000 0.536 144 C N 0.721 119.913 119.300 -0.180 0.000 2.891 144 C HA 0.588 5.048 4.460 -0.001 0.000 0.342 144 C C -0.990 174.117 174.990 0.195 0.000 1.126 144 C CA -0.588 58.483 59.018 0.090 0.000 1.322 144 C CB 0.651 28.472 27.740 0.136 0.000 1.763 144 C HN 0.748 nan 8.230 nan 0.000 0.491 145 I N 4.772 125.529 120.570 0.311 0.000 2.404 145 I HA 0.336 4.505 4.170 -0.001 0.000 0.293 145 I C 0.371 176.622 176.117 0.223 0.000 0.992 145 I CA -0.564 60.904 61.300 0.279 0.000 1.149 145 I CB 1.844 40.054 38.000 0.350 0.000 1.315 145 I HN 0.537 nan 8.210 nan 0.000 0.446 146 V N 8.279 128.289 119.914 0.160 0.000 2.617 146 V HA -0.106 4.014 4.120 -0.001 0.000 0.304 146 V C 1.090 177.235 176.094 0.084 0.000 1.040 146 V CA 0.292 62.669 62.300 0.128 0.000 1.149 146 V CB 0.463 32.313 31.823 0.045 0.000 0.914 146 V HN 0.952 nan 8.190 nan 0.000 0.487 147 W N 7.147 128.448 121.300 0.001 0.000 2.305 147 W HA -0.236 4.424 4.660 0.000 0.000 0.308 147 W C 1.247 177.839 176.519 0.122 0.000 1.226 147 W CA 1.698 59.043 57.345 0.000 0.000 1.253 147 W CB -1.162 28.077 29.460 -0.368 0.000 1.146 147 W HN 0.850 nan 8.180 nan 0.000 0.507 148 N N 1.269 119.119 118.700 -1.416 0.000 2.327 148 N HA -0.051 4.689 4.740 -0.001 0.000 0.231 148 N C -0.170 175.025 175.510 -0.526 0.000 1.130 148 N CA 0.143 52.437 53.050 -1.259 0.000 0.845 148 N CB -1.075 36.145 38.487 -2.110 0.000 1.073 148 N HN 0.145 nan 8.380 nan 0.000 0.496 149 D N 1.615 121.848 120.400 -0.278 0.000 2.531 149 D HA -0.030 4.610 4.640 -0.001 0.000 0.239 149 D C -1.343 174.888 176.300 -0.115 0.000 1.144 149 D CA -0.970 52.951 54.000 -0.131 0.000 0.869 149 D CB 1.569 42.355 40.800 -0.023 0.000 1.160 149 D HN 0.082 nan 8.370 nan 0.000 0.484 150 P HA -0.136 nan 4.420 nan 0.000 0.216 150 P C 0.743 178.028 177.300 -0.026 0.000 1.150 150 P CA 1.256 64.324 63.100 -0.053 0.000 0.837 150 P CB 0.256 31.938 31.700 -0.030 0.000 0.786 151 E N -0.763 119.437 120.200 -0.000 0.000 2.112 151 E HA -0.024 4.325 4.350 -0.001 0.000 0.190 151 E C 2.075 178.621 176.600 -0.091 0.000 0.979 151 E CA 0.612 57.013 56.400 0.000 0.000 0.814 151 E CB -0.572 29.192 29.700 0.107 0.000 0.762 151 E HN 0.217 nan 8.360 nan 0.000 0.460 152 L N 0.801 121.916 121.223 -0.179 0.000 2.093 152 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 152 L C 1.017 177.847 176.870 -0.067 0.000 1.085 152 L CA 0.491 55.206 54.840 -0.208 0.000 0.755 152 L CB -0.235 41.651 42.059 -0.289 0.000 0.904 152 L HN 0.101 nan 8.230 nan 0.000 0.435 153 K N 1.401 121.746 120.400 -0.093 0.000 3.278 153 K HA -0.212 4.108 4.320 -0.001 0.000 0.270 153 K C -0.406 176.133 176.600 -0.101 0.000 0.955 153 K CA 0.378 56.632 56.287 -0.055 0.000 0.723 153 K CB -2.050 30.461 32.500 0.019 0.000 1.382 153 K HN 0.269 nan 8.250 nan 0.000 0.461 154 I N 1.088 121.417 120.570 -0.402 0.000 2.692 154 I HA -0.028 4.142 4.170 -0.001 0.000 0.284 154 I C 1.171 176.881 176.117 -0.679 0.000 1.159 154 I CA 0.263 60.948 61.300 -1.025 0.000 1.423 154 I CB 0.368 37.535 38.000 -1.388 0.000 1.380 154 I HN 0.214 nan 8.210 nan 0.000 0.580 155 D N 6.650 126.641 120.400 -0.681 0.000 2.713 155 D HA 0.056 4.696 4.640 -0.001 0.000 0.229 155 D C -0.765 175.329 176.300 -0.344 0.000 1.136 155 D CA -0.261 53.603 54.000 -0.226 0.000 1.010 155 D CB 0.009 40.901 40.800 0.153 0.000 1.084 155 D HN 0.295 nan 8.370 nan 0.000 0.495 156 W N 1.838 123.048 121.300 -0.150 0.000 2.745 156 W HA 0.160 4.819 4.660 -0.000 0.000 0.370 156 W C -1.178 175.166 176.519 -0.293 0.000 1.274 156 W CA -1.770 55.457 57.345 -0.197 0.000 1.502 156 W CB 0.011 29.482 29.460 0.018 0.000 1.589 156 W HN 0.250 nan 8.180 nan 0.000 0.482 157 P HA -0.248 nan 4.420 nan 0.000 0.225 157 P C 0.631 177.871 177.300 -0.100 0.000 1.138 157 P CA 1.197 64.127 63.100 -0.284 0.000 0.784 157 P CB -0.132 31.279 31.700 -0.482 0.000 0.753 158 L N -0.760 120.460 121.223 -0.004 0.000 2.473 158 L HA 0.023 4.363 4.340 -0.001 0.000 0.265 158 L C 1.115 177.989 176.870 0.007 0.000 1.243 158 L CA 0.634 55.478 54.840 0.006 0.000 0.822 158 L CB 0.147 42.221 42.059 0.026 0.000 1.101 158 L HN 0.041 nan 8.230 nan 0.000 0.507 159 Q N 1.440 121.233 119.800 -0.012 0.000 4.231 159 Q HA 0.300 4.640 4.340 -0.001 0.000 0.149 159 Q C -1.926 174.058 176.000 -0.027 0.000 0.852 159 Q CA -0.382 55.417 55.803 -0.006 0.000 0.789 159 Q CB 0.747 29.481 28.738 -0.008 0.000 1.531 159 Q HN 0.686 nan 8.270 nan 0.000 0.456 160 D N 0.317 120.694 120.400 -0.038 0.000 3.088 160 D HA 0.272 4.912 4.640 -0.001 0.000 0.275 160 D C -1.403 174.837 176.300 -0.100 0.000 1.045 160 D CA 0.099 54.063 54.000 -0.060 0.000 0.729 160 D CB 0.955 41.711 40.800 -0.073 0.000 1.808 160 D HN 0.497 nan 8.370 nan 0.000 0.467 161 A N 2.395 125.155 122.820 -0.101 0.000 2.444 161 A HA 0.528 4.848 4.320 -0.001 0.000 0.273 161 A C -2.093 175.324 177.584 -0.278 0.000 1.136 161 A CA -0.627 51.317 52.037 -0.155 0.000 0.799 161 A CB -0.231 18.717 19.000 -0.087 0.000 1.081 161 A HN 0.305 nan 8.150 nan 0.000 0.509 162 P HA 0.008 nan 4.420 nan 0.000 0.261 162 P C -0.916 176.123 177.300 -0.435 0.000 1.158 162 P CA 0.627 63.366 63.100 -0.602 0.000 0.758 162 P CB 0.141 31.156 31.700 -1.143 0.000 0.763 163 L N 4.935 125.951 121.223 -0.345 0.000 2.268 163 L HA 0.293 4.633 4.340 -0.001 0.000 0.289 163 L C 0.247 176.950 176.870 -0.279 0.000 1.064 163 L CA 0.483 55.173 54.840 -0.250 0.000 0.824 163 L CB -0.282 41.674 42.059 -0.172 0.000 1.202 163 L HN 0.209 nan 8.230 nan 0.000 0.433 164 L N 1.406 122.471 121.223 -0.264 0.000 2.352 164 L HA 0.653 4.992 4.340 -0.001 0.000 0.269 164 L C 0.826 177.620 176.870 -0.127 0.000 1.034 164 L CA -0.493 54.205 54.840 -0.237 0.000 0.806 164 L CB 1.830 43.738 42.059 -0.252 0.000 1.244 164 L HN 0.699 nan 8.230 nan 0.000 0.447 165 S N -0.499 115.147 115.700 -0.089 0.000 2.603 165 S HA 0.100 4.569 4.470 -0.001 0.000 0.268 165 S C 0.860 175.455 174.600 -0.009 0.000 1.317 165 S CA -0.327 57.855 58.200 -0.029 0.000 1.012 165 S CB 1.339 64.545 63.200 0.010 0.000 0.926 165 S HN 0.691 nan 8.310 nan 0.000 0.539 166 E N 1.573 121.777 120.200 0.007 0.000 2.058 166 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 166 E C 1.838 178.456 176.600 0.031 0.000 0.997 166 E CA 1.909 58.319 56.400 0.015 0.000 0.801 166 E CB -0.336 29.374 29.700 0.017 0.000 0.746 166 E HN 0.759 nan 8.360 nan 0.000 0.450 167 K N -0.177 120.248 120.400 0.042 0.000 2.044 167 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 167 K C 1.673 178.319 176.600 0.076 0.000 1.049 167 K CA 1.725 58.044 56.287 0.054 0.000 0.927 167 K CB -0.179 32.360 32.500 0.065 0.000 0.713 167 K HN 0.202 nan 8.250 nan 0.000 0.443 168 D N -0.380 120.074 120.400 0.090 0.000 2.269 168 D HA -0.063 4.576 4.640 -0.001 0.000 0.208 168 D C 1.866 178.230 176.300 0.107 0.000 0.963 168 D CA 0.613 54.682 54.000 0.115 0.000 0.864 168 D CB 0.096 40.938 40.800 0.071 0.000 0.936 168 D HN 0.106 nan 8.370 nan 0.000 0.505 169 R N 0.264 120.806 120.500 0.071 0.000 2.090 169 R HA 0.017 4.356 4.340 -0.001 0.000 0.228 169 R C 1.618 177.969 176.300 0.086 0.000 1.110 169 R CA 0.640 56.792 56.100 0.086 0.000 0.973 169 R CB -0.086 30.242 30.300 0.047 0.000 0.869 169 R HN 0.321 nan 8.270 nan 0.000 0.440 170 Q N 0.073 119.913 119.800 0.067 0.000 2.415 170 Q HA 0.088 4.427 4.340 -0.001 0.000 0.206 170 Q C 0.383 176.420 176.000 0.061 0.000 0.946 170 Q CA -0.268 55.567 55.803 0.053 0.000 0.951 170 Q CB 0.534 29.294 28.738 0.037 0.000 1.026 170 Q HN 0.235 nan 8.270 nan 0.000 0.510 171 G N 1.490 110.344 108.800 0.089 0.000 2.474 171 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.233 171 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.233 171 G C 0.008 174.960 174.900 0.086 0.000 1.278 171 G CA -0.398 44.763 45.100 0.103 0.000 0.861 171 G HN 0.017 nan 8.290 nan 0.000 0.567 172 K N 0.493 120.947 120.400 0.091 0.000 2.258 172 K HA 0.365 4.684 4.320 -0.001 0.000 0.264 172 K C 0.673 177.335 176.600 0.103 0.000 1.007 172 K CA -0.171 56.165 56.287 0.082 0.000 0.941 172 K CB 1.169 33.718 32.500 0.083 0.000 0.966 172 K HN 0.575 nan 8.250 nan 0.000 0.480 173 A N 2.357 125.225 122.820 0.081 0.000 2.401 173 A HA 0.101 4.421 4.320 -0.001 0.000 0.259 173 A C 1.050 178.719 177.584 0.141 0.000 1.103 173 A CA -0.372 51.725 52.037 0.099 0.000 0.789 173 A CB -0.186 18.853 19.000 0.064 0.000 1.035 173 A HN 0.737 nan 8.150 nan 0.000 0.491 174 F N 3.137 123.113 119.950 0.043 0.000 2.111 174 F HA -0.295 4.231 4.527 -0.001 0.000 0.300 174 F C 2.185 178.024 175.800 0.065 0.000 1.088 174 F CA 2.436 60.466 58.000 0.050 0.000 1.243 174 F CB -0.386 38.620 39.000 0.011 0.000 0.996 174 F HN 0.576 nan 8.300 nan 0.000 0.483 175 A N -0.478 122.311 122.820 -0.052 0.000 1.978 175 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 175 A C 1.794 179.300 177.584 -0.131 0.000 1.170 175 A CA 2.023 53.978 52.037 -0.137 0.000 0.636 175 A CB -0.773 18.228 19.000 0.003 0.000 0.810 175 A HN 0.509 nan 8.150 nan 0.000 0.448 176 D N -0.546 119.817 120.400 -0.062 0.000 2.349 176 D HA 0.314 4.954 4.640 -0.001 0.000 0.214 176 D C 0.537 176.822 176.300 -0.025 0.000 1.063 176 D CA 0.607 54.586 54.000 -0.035 0.000 0.847 176 D CB 0.098 40.896 40.800 -0.003 0.000 0.933 176 D HN 0.391 nan 8.370 nan 0.000 0.513 177 A N 1.209 124.008 122.820 -0.035 0.000 2.409 177 A HA 0.139 4.459 4.320 -0.001 0.000 0.267 177 A C 0.105 177.715 177.584 0.044 0.000 1.127 177 A CA -0.302 51.764 52.037 0.048 0.000 0.795 177 A CB 0.428 19.499 19.000 0.119 0.000 1.061 177 A HN -0.144 nan 8.150 nan 0.000 0.502 178 D N 0.935 121.378 120.400 0.071 0.000 2.414 178 D HA 0.361 5.001 4.640 -0.001 0.000 0.242 178 D C 0.113 176.476 176.300 0.104 0.000 1.129 178 D CA 0.352 54.379 54.000 0.046 0.000 0.885 178 D CB 0.870 41.678 40.800 0.013 0.000 1.198 178 D HN 0.515 nan 8.370 nan 0.000 0.437 179 C N 0.995 120.325 119.300 0.050 0.000 2.967 179 C HA 0.476 4.936 4.460 -0.001 0.000 0.372 179 C C -0.073 174.906 174.990 -0.018 0.000 1.455 179 C CA -0.775 58.283 59.018 0.068 0.000 1.638 179 C CB 0.553 28.408 27.740 0.192 0.000 2.096 179 C HN 0.459 nan 8.230 nan 0.000 0.466 180 F N 2.017 122.001 119.950 0.057 0.000 2.438 180 F HA 0.339 4.865 4.527 -0.001 0.000 0.356 180 F C -1.355 174.457 175.800 0.021 0.000 1.099 180 F CA -1.146 56.886 58.000 0.055 0.000 1.185 180 F CB -0.091 38.934 39.000 0.043 0.000 1.115 180 F HN 0.346 nan 8.300 nan 0.000 0.526 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.163 63.100 0.104 0.000 0.800 181 P CB 0.000 31.755 31.700 0.092 0.000 0.726