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 2ixk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSMKATRLA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 M N 1.944 121.530 119.600 -0.022 0.000 2.501 2 M HA 0.788 5.268 4.480 -0.001 0.000 0.293 2 M C -0.498 175.776 176.300 -0.044 0.000 1.192 2 M CA -0.512 54.757 55.300 -0.051 0.000 0.886 2 M CB 2.408 34.949 32.600 -0.097 0.000 1.710 2 M HN 0.636 nan 8.290 nan 0.000 0.457 3 S N 1.137 116.811 115.700 -0.043 0.000 2.643 3 S HA 0.580 5.050 4.470 -0.001 0.000 0.270 3 S C -1.222 173.369 174.600 -0.015 0.000 1.166 3 S CA -0.860 57.332 58.200 -0.013 0.000 0.815 3 S CB 1.810 65.020 63.200 0.017 0.000 1.139 3 S HN 0.838 nan 8.310 nan 0.000 0.472 4 M N 2.359 121.972 119.600 0.022 0.000 2.245 4 M HA 0.133 4.612 4.480 -0.001 0.000 0.335 4 M C -0.847 175.481 176.300 0.045 0.000 1.155 4 M CA 0.816 56.146 55.300 0.049 0.000 1.055 4 M CB -0.087 32.571 32.600 0.096 0.000 1.670 4 M HN 0.516 nan 8.290 nan 0.000 0.447 5 K N 3.284 123.711 120.400 0.045 0.000 2.207 5 K HA 0.754 5.074 4.320 -0.001 0.000 0.255 5 K C -1.302 175.301 176.600 0.005 0.000 0.941 5 K CA -0.763 55.528 56.287 0.008 0.000 0.825 5 K CB 2.035 34.519 32.500 -0.027 0.000 1.119 5 K HN 0.732 nan 8.250 nan 0.000 0.430 6 A N 1.563 124.326 122.820 -0.094 0.000 2.374 6 A HA 0.624 4.944 4.320 -0.001 0.000 0.305 6 A C -1.057 176.370 177.584 -0.261 0.000 1.053 6 A CA -0.641 51.207 52.037 -0.315 0.000 0.726 6 A CB 1.492 20.258 19.000 -0.390 0.000 1.229 6 A HN 0.550 nan 8.150 nan 0.000 0.431 7 T N 2.393 116.770 114.554 -0.296 0.000 2.937 7 T HA 0.387 4.736 4.350 -0.001 0.000 0.297 7 T C -0.236 174.347 174.700 -0.195 0.000 0.991 7 T CA -0.534 61.452 62.100 -0.190 0.000 0.990 7 T CB 0.995 69.785 68.868 -0.129 0.000 0.991 7 T HN 0.675 nan 8.240 nan 0.000 0.440 8 R N 2.410 122.819 120.500 -0.151 0.000 2.491 8 R HA 0.429 4.768 4.340 -0.001 0.000 0.283 8 R C 0.269 176.517 176.300 -0.087 0.000 1.072 8 R CA -0.350 55.681 56.100 -0.115 0.000 1.048 8 R CB 0.580 30.832 30.300 -0.080 0.000 0.983 8 R HN 0.510 nan 8.270 nan 0.000 0.450 9 L N 1.164 122.341 121.223 -0.077 0.000 2.642 9 L HA 0.223 4.562 4.340 -0.001 0.000 0.229 9 L C 1.718 178.558 176.870 -0.051 0.000 1.179 9 L CA -0.188 54.613 54.840 -0.064 0.000 0.834 9 L CB 0.283 42.304 42.059 -0.064 0.000 1.515 9 L HN 0.728 nan 8.230 nan 0.000 0.512 10 A N 0.256 123.041 122.820 -0.058 0.000 2.019 10 A HA 0.039 4.359 4.320 -0.001 0.000 0.219 10 A C 1.023 178.589 177.584 -0.030 0.000 1.164 10 A CA 0.988 52.991 52.037 -0.057 0.000 0.644 10 A CB -0.607 18.338 19.000 -0.091 0.000 0.805 10 A HN 0.473 nan 8.150 nan 0.000 0.449 11 I N 1.223 121.789 120.570 -0.006 0.000 2.287 11 I HA 0.158 4.327 4.170 -0.001 0.000 0.290 11 I C -1.519 174.625 176.117 0.044 0.000 1.069 11 I CA -1.876 59.459 61.300 0.059 0.000 1.237 11 I CB 1.579 39.676 38.000 0.161 0.000 1.418 11 I HN 0.091 nan 8.210 nan 0.000 0.481 12 P HA -0.113 nan 4.420 nan 0.000 0.226 12 P C 0.607 177.921 177.300 0.023 0.000 1.153 12 P CA 1.061 64.170 63.100 0.015 0.000 0.777 12 P CB 0.283 31.993 31.700 0.018 0.000 0.794 13 D N -0.331 120.103 120.400 0.057 0.000 2.312 13 D HA -0.006 4.634 4.640 -0.001 0.000 0.211 13 D C 0.577 176.832 176.300 -0.076 0.000 0.964 13 D CA 0.520 54.552 54.000 0.054 0.000 0.877 13 D CB 0.062 40.936 40.800 0.122 0.000 0.924 13 D HN 0.080 nan 8.370 nan 0.000 0.515 14 V N 2.180 121.995 119.914 -0.165 0.000 2.461 14 V HA 0.220 4.340 4.120 -0.001 0.000 0.275 14 V C 0.474 176.517 176.094 -0.085 0.000 1.047 14 V CA -0.322 61.837 62.300 -0.236 0.000 0.955 14 V CB 1.441 33.100 31.823 -0.273 0.000 0.988 14 V HN -0.079 nan 8.190 nan 0.000 0.471 15 I N 5.500 126.070 120.570 0.001 0.000 2.433 15 I HA 0.395 4.564 4.170 -0.001 0.000 0.292 15 I C -0.701 175.327 176.117 -0.148 0.000 1.001 15 I CA -0.810 60.410 61.300 -0.135 0.000 1.119 15 I CB 2.005 39.838 38.000 -0.278 0.000 1.289 15 I HN 0.407 nan 8.210 nan 0.000 0.438 16 L N 7.063 128.149 121.223 -0.229 0.000 2.257 16 L HA 0.518 4.858 4.340 -0.001 0.000 0.290 16 L C -1.256 175.473 176.870 -0.236 0.000 1.044 16 L CA 0.328 55.093 54.840 -0.125 0.000 0.810 16 L CB 0.299 42.311 42.059 -0.078 0.000 1.193 16 L HN 0.261 nan 8.230 nan 0.000 0.425 17 F N 3.376 123.346 119.950 0.033 0.000 2.450 17 F HA 0.520 5.046 4.527 -0.001 0.000 0.332 17 F C 0.252 176.048 175.800 -0.007 0.000 1.093 17 F CA -0.465 57.549 58.000 0.022 0.000 1.003 17 F CB 1.672 40.716 39.000 0.073 0.000 1.151 17 F HN 0.442 nan 8.300 nan 0.000 0.474 18 E N 4.478 124.778 120.200 0.166 0.000 2.283 18 E HA 0.367 4.717 4.350 -0.001 0.000 0.258 18 E C -2.782 173.824 176.600 0.009 0.000 0.893 18 E CA -2.448 53.974 56.400 0.036 0.000 0.798 18 E CB 1.780 31.464 29.700 -0.027 0.000 1.242 18 E HN 0.165 nan 8.360 nan 0.000 0.414 19 P HA 0.038 nan 4.420 nan 0.000 0.269 19 P C -0.850 176.371 177.300 -0.132 0.000 1.215 19 P CA -0.410 62.669 63.100 -0.034 0.000 0.780 19 P CB 0.456 32.151 31.700 -0.008 0.000 0.898 20 R N 2.300 122.752 120.500 -0.081 0.000 2.298 20 R HA 0.284 4.623 4.340 -0.001 0.000 0.310 20 R C -1.276 174.861 176.300 -0.272 0.000 1.068 20 R CA -0.259 55.712 56.100 -0.215 0.000 0.957 20 R CB -0.042 30.128 30.300 -0.216 0.000 1.003 20 R HN 0.257 nan 8.270 nan 0.000 0.454 21 V N 6.466 126.155 119.914 -0.376 0.000 2.435 21 V HA 0.389 4.509 4.120 -0.001 0.000 0.290 21 V C -0.388 175.530 176.094 -0.293 0.000 1.030 21 V CA -0.585 61.561 62.300 -0.257 0.000 0.881 21 V CB 1.339 32.922 31.823 -0.400 0.000 0.983 21 V HN 0.511 nan 8.190 nan 0.000 0.445 22 F N 2.841 122.904 119.950 0.188 0.000 2.361 22 F HA 0.661 5.188 4.527 -0.001 0.000 0.364 22 F C 0.964 176.902 175.800 0.230 0.000 1.117 22 F CA -0.365 57.746 58.000 0.186 0.000 1.071 22 F CB 1.443 40.568 39.000 0.208 0.000 1.188 22 F HN 0.571 nan 8.300 nan 0.000 0.464 23 G N 2.244 111.218 108.800 0.291 0.000 2.389 23 G HA2 0.573 4.532 3.960 -0.001 0.000 0.317 23 G HA3 0.573 4.532 3.960 -0.001 0.000 0.317 23 G C -1.194 173.836 174.900 0.216 0.000 1.137 23 G CA -0.309 44.951 45.100 0.266 0.000 0.870 23 G HN 0.610 nan 8.290 nan 0.000 0.496 24 D N -0.999 119.513 120.400 0.186 0.000 2.838 24 D HA 0.152 4.792 4.640 -0.001 0.000 0.334 24 D C 0.245 176.603 176.300 0.097 0.000 1.315 24 D CA -0.399 53.676 54.000 0.125 0.000 0.917 24 D CB 0.277 41.143 40.800 0.110 0.000 1.435 24 D HN 0.356 nan 8.370 nan 0.000 0.517 25 D N -0.888 119.553 120.400 0.067 0.000 2.363 25 D HA -0.012 4.628 4.640 -0.001 0.000 0.226 25 D C 1.223 177.547 176.300 0.040 0.000 1.020 25 D CA 0.438 54.468 54.000 0.050 0.000 0.892 25 D CB -0.065 40.757 40.800 0.037 0.000 0.900 25 D HN 0.330 nan 8.370 nan 0.000 0.531 26 R N -0.344 120.183 120.500 0.044 0.000 2.140 26 R HA 0.367 4.707 4.340 -0.001 0.000 0.213 26 R C 1.380 177.684 176.300 0.006 0.000 1.059 26 R CA 0.880 56.994 56.100 0.023 0.000 1.000 26 R CB 0.370 30.685 30.300 0.025 0.000 0.910 26 R HN 0.341 nan 8.270 nan 0.000 0.455 27 G N 0.084 108.905 108.800 0.035 0.000 2.198 27 G HA2 0.026 3.986 3.960 -0.001 0.000 0.057 27 G HA3 0.026 3.986 3.960 -0.001 0.000 0.057 27 G C -1.319 173.674 174.900 0.155 0.000 0.803 27 G CA -0.248 44.853 45.100 0.001 0.000 1.140 27 G HN 0.189 nan 8.290 nan 0.000 0.405 28 F N -1.028 119.012 119.950 0.150 0.000 2.711 28 F HA 0.902 5.428 4.527 -0.001 0.000 0.313 28 F C -1.601 174.374 175.800 0.292 0.000 1.141 28 F CA -2.557 55.576 58.000 0.222 0.000 0.941 28 F CB 1.577 40.700 39.000 0.205 0.000 1.349 28 F HN 0.663 nan 8.300 nan 0.000 0.464 29 F N 2.945 123.265 119.950 0.616 0.000 2.556 29 F HA 0.786 5.313 4.527 -0.000 0.000 0.314 29 F C -1.821 174.342 175.800 0.604 0.000 1.106 29 F CA -1.300 56.984 58.000 0.473 0.000 0.911 29 F CB 1.842 40.986 39.000 0.240 0.000 1.190 29 F HN 0.653 nan 8.300 nan 0.000 0.448 30 F N 1.793 121.609 119.950 -0.224 0.000 2.631 30 F HA 0.562 5.089 4.527 -0.001 0.000 0.308 30 F C -1.551 174.062 175.800 -0.311 0.000 1.097 30 F CA -1.203 56.771 58.000 -0.043 0.000 0.952 30 F CB 1.216 40.191 39.000 -0.042 0.000 1.307 30 F HN 0.410 nan 8.300 nan 0.000 0.450 31 E N 1.428 121.699 120.200 0.119 0.000 2.129 31 E HA 0.196 4.545 4.350 -0.001 0.000 0.283 31 E C 0.383 177.010 176.600 0.045 0.000 1.080 31 E CA 0.072 56.473 56.400 0.001 0.000 0.867 31 E CB 1.247 31.031 29.700 0.140 0.000 1.056 31 E HN 0.779 nan 8.360 nan 0.000 0.404 32 S N 3.549 119.145 115.700 -0.173 0.000 2.489 32 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 32 S C 0.199 174.836 174.600 0.062 0.000 0.995 32 S CA 0.337 58.541 58.200 0.007 0.000 0.934 32 S CB 0.007 63.109 63.200 -0.164 0.000 0.771 32 S HN 0.579 nan 8.310 nan 0.000 0.522 33 Y N 1.022 121.236 120.300 -0.143 0.000 2.521 33 Y HA 0.580 5.130 4.550 0.000 0.000 0.332 33 Y C -1.860 173.970 175.900 -0.116 0.000 1.121 33 Y CA -1.276 56.714 58.100 -0.185 0.000 1.037 33 Y CB 1.311 39.591 38.460 -0.300 0.000 1.330 33 Y HN 0.127 nan 8.280 nan 0.000 0.452 34 N N 5.395 123.593 118.700 -0.837 0.000 2.500 34 N HA 0.127 4.866 4.740 -0.001 0.000 0.291 34 N C -0.051 174.946 175.510 -0.855 0.000 1.092 34 N CA -0.279 52.365 53.050 -0.676 0.000 0.890 34 N CB 2.270 40.603 38.487 -0.256 0.000 1.466 34 N HN 1.080 nan 8.380 nan 0.000 0.507 35 Q N 2.846 122.162 119.800 -0.806 0.000 2.135 35 Q HA -0.084 4.256 4.340 -0.001 0.000 0.204 35 Q C 1.198 177.114 176.000 -0.140 0.000 0.981 35 Q CA 1.516 57.070 55.803 -0.415 0.000 0.856 35 Q CB 0.273 28.956 28.738 -0.091 0.000 0.902 35 Q HN 0.571 nan 8.270 nan 0.000 0.425 36 R N -0.367 120.057 120.500 -0.127 0.000 2.073 36 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 36 R C 2.323 178.597 176.300 -0.043 0.000 1.134 36 R CA 1.240 57.306 56.100 -0.056 0.000 0.952 36 R CB -0.418 29.853 30.300 -0.049 0.000 0.850 36 R HN 0.295 nan 8.270 nan 0.000 0.433 37 A N 0.716 123.494 122.820 -0.069 0.000 1.898 37 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 37 A C 1.968 179.548 177.584 -0.007 0.000 1.181 37 A CA 0.955 52.973 52.037 -0.033 0.000 0.620 37 A CB -0.574 18.403 19.000 -0.038 0.000 0.819 37 A HN 0.348 nan 8.150 nan 0.000 0.442 38 F N 0.880 120.701 119.950 -0.214 0.000 2.102 38 F HA -0.146 4.381 4.527 -0.001 0.000 0.298 38 F C 2.254 177.974 175.800 -0.133 0.000 1.105 38 F CA 2.220 60.094 58.000 -0.210 0.000 1.239 38 F CB -0.188 38.656 39.000 -0.260 0.000 0.991 38 F HN 0.330 nan 8.300 nan 0.000 0.474 39 E N -0.155 120.099 120.200 0.091 0.000 2.110 39 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 39 E C 2.115 178.652 176.600 -0.105 0.000 0.988 39 E CA 1.314 57.703 56.400 -0.017 0.000 0.804 39 E CB -0.269 29.464 29.700 0.054 0.000 0.745 39 E HN 0.572 nan 8.360 nan 0.000 0.458 40 E N 0.517 120.678 120.200 -0.065 0.000 2.058 40 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 40 E C 2.018 178.563 176.600 -0.091 0.000 0.997 40 E CA 1.105 57.470 56.400 -0.059 0.000 0.801 40 E CB -0.040 29.641 29.700 -0.030 0.000 0.746 40 E HN 0.231 nan 8.360 nan 0.000 0.450 41 A N 0.160 122.915 122.820 -0.107 0.000 1.930 41 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 41 A C 2.406 179.861 177.584 -0.215 0.000 1.175 41 A CA 1.357 53.324 52.037 -0.117 0.000 0.627 41 A CB -0.908 18.098 19.000 0.010 0.000 0.815 41 A HN 0.558 nan 8.150 nan 0.000 0.443 42 C N -1.814 117.264 119.300 -0.371 0.000 2.492 42 C HA 0.391 4.851 4.460 -0.001 0.000 0.279 42 C C 2.171 176.993 174.990 -0.280 0.000 1.335 42 C CA 1.346 60.093 59.018 -0.451 0.000 1.734 42 C CB -0.753 26.442 27.740 -0.908 0.000 2.027 42 C HN 1.364 nan 8.230 nan 0.000 0.496 43 G N 0.258 108.927 108.800 -0.219 0.000 2.176 43 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.232 43 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.232 43 G C 0.143 175.055 174.900 0.020 0.000 0.986 43 G CA 0.463 45.521 45.100 -0.071 0.000 0.643 43 G HN 1.177 nan 8.290 nan 0.000 0.522 44 H N -1.346 117.722 119.070 -0.003 0.000 2.961 44 H HA 0.670 5.225 4.556 -0.001 0.000 0.371 44 H C -3.214 172.134 175.328 0.033 0.000 1.190 44 H CA -1.880 54.182 56.048 0.024 0.000 1.138 44 H CB 1.700 31.492 29.762 0.050 0.000 1.816 44 H HN 0.057 nan 8.280 nan 0.000 0.551 45 P HA 0.119 nan 4.420 nan 0.000 0.269 45 P C -0.724 176.726 177.300 0.250 0.000 1.215 45 P CA -0.394 62.812 63.100 0.178 0.000 0.780 45 P CB 1.145 32.909 31.700 0.107 0.000 0.898 46 V N 1.526 121.504 119.914 0.106 0.000 2.925 46 V HA 0.580 4.700 4.120 -0.001 0.000 0.311 46 V C -1.097 174.892 176.094 -0.175 0.000 1.104 46 V CA -0.359 61.904 62.300 -0.061 0.000 0.954 46 V CB 2.459 34.154 31.823 -0.212 0.000 1.022 46 V HN 0.523 nan 8.190 nan 0.000 0.427 47 S N 5.096 120.609 115.700 -0.311 0.000 2.672 47 S HA 0.686 5.155 4.470 -0.001 0.000 0.291 47 S C -1.160 173.189 174.600 -0.418 0.000 1.145 47 S CA -0.267 57.787 58.200 -0.244 0.000 1.013 47 S CB 1.249 64.387 63.200 -0.105 0.000 1.017 47 S HN 0.508 nan 8.310 nan 0.000 0.487 48 F N 1.629 121.493 119.950 -0.144 0.000 2.421 48 F HA 0.431 4.958 4.527 -0.001 0.000 0.337 48 F C 1.279 176.974 175.800 -0.175 0.000 1.105 48 F CA -0.642 57.244 58.000 -0.190 0.000 1.049 48 F CB 1.588 40.398 39.000 -0.316 0.000 1.139 48 F HN 0.443 nan 8.300 nan 0.000 0.479 49 V N -0.719 119.163 119.914 -0.052 0.000 3.548 49 V HA 0.335 4.454 4.120 -0.001 0.000 0.279 49 V C -0.228 175.811 176.094 -0.092 0.000 1.446 49 V CA 0.047 62.239 62.300 -0.180 0.000 1.023 49 V CB 0.097 31.541 31.823 -0.633 0.000 0.820 49 V HN 0.796 nan 8.190 nan 0.000 0.438 50 Q N 0.357 120.125 119.800 -0.053 0.000 2.340 50 Q HA 0.465 4.805 4.340 -0.001 0.000 0.276 50 Q C -2.150 173.806 176.000 -0.072 0.000 1.048 50 Q CA -0.557 55.250 55.803 0.006 0.000 0.832 50 Q CB 2.663 31.444 28.738 0.072 0.000 1.373 50 Q HN 0.462 nan 8.270 nan 0.000 0.409 51 D N 2.307 122.642 120.400 -0.107 0.000 2.505 51 D HA 0.456 5.096 4.640 -0.001 0.000 0.249 51 D C -1.033 175.135 176.300 -0.221 0.000 1.082 51 D CA -0.411 53.468 54.000 -0.202 0.000 0.839 51 D CB 1.478 42.173 40.800 -0.175 0.000 1.317 51 D HN 0.368 nan 8.370 nan 0.000 0.497 52 N N 0.485 118.949 118.700 -0.393 0.000 2.335 52 N HA 0.363 5.102 4.740 -0.001 0.000 0.304 52 N C -1.136 174.285 175.510 -0.148 0.000 1.135 52 N CA -0.461 52.377 53.050 -0.354 0.000 0.817 52 N CB 1.957 40.018 38.487 -0.709 0.000 1.294 52 N HN 0.455 nan 8.380 nan 0.000 0.497 53 H N -0.744 118.276 119.070 -0.084 0.000 2.840 53 H HA 0.463 5.019 4.556 -0.001 0.000 0.340 53 H C -1.085 174.299 175.328 0.093 0.000 1.004 53 H CA -0.524 55.533 56.048 0.016 0.000 1.288 53 H CB 0.835 30.584 29.762 -0.022 0.000 1.607 53 H HN 0.625 nan 8.280 nan 0.000 0.522 54 S N 4.713 120.697 115.700 0.474 0.000 2.568 54 S HA 0.538 5.008 4.470 -0.001 0.000 0.293 54 S C -0.799 174.034 174.600 0.389 0.000 1.089 54 S CA -1.143 57.289 58.200 0.386 0.000 0.945 54 S CB 2.686 66.129 63.200 0.404 0.000 1.077 54 S HN 0.764 nan 8.310 nan 0.000 0.485 55 R N 0.870 121.533 120.500 0.272 0.000 2.561 55 R HA 0.710 5.050 4.340 -0.001 0.000 0.297 55 R C -1.477 174.963 176.300 0.233 0.000 0.969 55 R CA -0.295 55.949 56.100 0.241 0.000 0.879 55 R CB 1.752 32.141 30.300 0.149 0.000 1.178 55 R HN 0.796 nan 8.270 nan 0.000 0.445 56 S N 1.702 117.566 115.700 0.274 0.000 2.540 56 S HA 0.600 5.069 4.470 -0.001 0.000 0.275 56 S C -0.968 173.771 174.600 0.232 0.000 1.123 56 S CA -0.756 57.580 58.200 0.228 0.000 0.907 56 S CB 1.909 65.245 63.200 0.227 0.000 1.081 56 S HN 0.791 nan 8.310 nan 0.000 0.476 57 A N 1.920 124.812 122.820 0.120 0.000 2.313 57 A HA 0.591 4.910 4.320 -0.001 0.000 0.261 57 A C 0.468 177.969 177.584 -0.139 0.000 1.090 57 A CA -0.460 51.511 52.037 -0.112 0.000 0.807 57 A CB 0.174 19.092 19.000 -0.136 0.000 1.055 57 A HN 0.838 nan 8.150 nan 0.000 0.492 58 R N -0.195 120.160 120.500 -0.241 0.000 2.523 58 R HA 0.206 4.545 4.340 -0.001 0.000 0.281 58 R C 1.290 177.509 176.300 -0.135 0.000 0.969 58 R CA 1.689 57.698 56.100 -0.153 0.000 1.093 58 R CB -0.328 29.873 30.300 -0.164 0.000 0.917 58 R HN 1.733 nan 8.270 nan 0.000 0.408 59 G N 2.280 111.008 108.800 -0.121 0.000 2.199 59 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 59 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 59 G C 0.081 174.837 174.900 -0.240 0.000 0.982 59 G CA 0.054 45.052 45.100 -0.171 0.000 0.632 59 G HN 0.561 nan 8.290 nan 0.000 0.529 60 V N 1.356 121.151 119.914 -0.200 0.000 2.585 60 V HA 0.444 4.563 4.120 -0.001 0.000 0.296 60 V C 0.778 176.637 176.094 -0.391 0.000 1.035 60 V CA 0.513 62.659 62.300 -0.256 0.000 1.084 60 V CB 1.570 33.299 31.823 -0.157 0.000 0.953 60 V HN 0.458 nan 8.190 nan 0.000 0.483 61 L N 6.943 127.835 121.223 -0.552 0.000 2.349 61 L HA 0.605 4.944 4.340 -0.001 0.000 0.278 61 L C -0.178 176.243 176.870 -0.747 0.000 0.996 61 L CA -0.526 53.858 54.840 -0.760 0.000 0.825 61 L CB 1.132 42.595 42.059 -0.994 0.000 1.243 61 L HN 0.605 nan 8.230 nan 0.000 0.412 62 R N 4.072 123.982 120.500 -0.983 0.000 2.445 62 R HA 0.853 5.193 4.340 -0.001 0.000 0.308 62 R C -0.316 175.474 176.300 -0.850 0.000 0.961 62 R CA -0.484 55.130 56.100 -0.811 0.000 0.862 62 R CB 1.835 31.649 30.300 -0.810 0.000 1.144 62 R HN 0.852 nan 8.270 nan 0.000 0.447 63 G N 1.726 110.010 108.800 -0.861 0.000 2.359 63 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.303 63 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.303 63 G C -1.568 173.137 174.900 -0.325 0.000 1.293 63 G CA -1.155 43.413 45.100 -0.888 0.000 0.964 63 G HN 0.349 nan 8.290 nan 0.000 0.531 64 L N 1.315 122.513 121.223 -0.042 0.000 2.265 64 L HA 0.504 4.843 4.340 -0.001 0.000 0.288 64 L C 0.340 177.360 176.870 0.251 0.000 1.058 64 L CA -0.589 54.265 54.840 0.023 0.000 0.809 64 L CB 0.931 43.079 42.059 0.148 0.000 1.179 64 L HN 0.572 nan 8.230 nan 0.000 0.429 65 H N 2.956 122.184 119.070 0.264 0.000 2.472 65 H HA 0.623 5.179 4.556 0.000 0.000 0.338 65 H C -1.179 174.456 175.328 0.511 0.000 1.133 65 H CA -0.751 55.484 56.048 0.310 0.000 1.216 65 H CB 1.891 31.789 29.762 0.226 0.000 1.497 65 H HN 0.521 nan 8.280 nan 0.000 0.500 66 Y N -1.194 119.333 120.300 0.380 0.000 2.656 66 Y HA 0.323 4.874 4.550 0.001 0.000 0.334 66 Y C -1.720 174.371 175.900 0.319 0.000 1.179 66 Y CA -1.349 56.976 58.100 0.376 0.000 1.050 66 Y CB 1.157 39.885 38.460 0.447 0.000 1.308 66 Y HN 0.488 nan 8.280 nan 0.000 0.456 67 Q N 1.701 121.751 119.800 0.417 0.000 2.333 67 Q HA 0.415 4.754 4.340 -0.001 0.000 0.268 67 Q C 0.082 176.299 176.000 0.362 0.000 1.007 67 Q CA -0.798 55.169 55.803 0.275 0.000 0.810 67 Q CB 2.343 31.259 28.738 0.296 0.000 1.264 67 Q HN 0.830 nan 8.270 nan 0.000 0.452 68 I N -1.387 119.262 120.570 0.131 0.000 3.059 68 I HA 0.055 4.225 4.170 -0.001 0.000 0.270 68 I C 0.410 176.545 176.117 0.029 0.000 1.238 68 I CA 0.637 61.927 61.300 -0.016 0.000 1.478 68 I CB -0.036 37.867 38.000 -0.162 0.000 1.097 68 I HN 0.242 nan 8.210 nan 0.000 0.455 69 R N 0.555 121.010 120.500 -0.076 0.000 2.854 69 R HA 0.511 4.851 4.340 -0.001 0.000 0.271 69 R C -0.435 175.853 176.300 -0.019 0.000 0.994 69 R CA -0.944 55.047 56.100 -0.181 0.000 0.945 69 R CB 1.065 30.965 30.300 -0.666 0.000 1.194 69 R HN 0.054 nan 8.270 nan 0.000 0.476 70 Q N -0.216 119.616 119.800 0.053 0.000 2.451 70 Q HA -0.209 4.130 4.340 -0.001 0.000 0.305 70 Q C -0.790 175.328 176.000 0.197 0.000 1.345 70 Q CA 0.515 56.405 55.803 0.145 0.000 0.854 70 Q CB -1.022 27.840 28.738 0.207 0.000 1.162 70 Q HN 0.720 nan 8.270 nan 0.000 0.440 71 A N 1.018 123.968 122.820 0.217 0.000 2.498 71 A HA 0.192 4.512 4.320 -0.001 0.000 0.239 71 A C 0.245 177.944 177.584 0.191 0.000 1.068 71 A CA 0.408 52.606 52.037 0.269 0.000 0.766 71 A CB 0.394 19.547 19.000 0.256 0.000 1.003 71 A HN 0.412 nan 8.150 nan 0.000 0.497 72 Q N 0.991 120.922 119.800 0.219 0.000 2.325 72 Q HA 0.493 4.832 4.340 -0.001 0.000 0.262 72 Q C 0.381 176.468 176.000 0.145 0.000 0.968 72 Q CA -0.357 55.563 55.803 0.196 0.000 0.877 72 Q CB 1.959 30.857 28.738 0.266 0.000 1.253 72 Q HN 0.902 nan 8.270 nan 0.000 0.448 73 G N 2.456 111.330 108.800 0.123 0.000 2.432 73 G HA2 0.340 4.299 3.960 -0.001 0.000 0.257 73 G HA3 0.340 4.299 3.960 -0.001 0.000 0.257 73 G C -0.617 174.412 174.900 0.215 0.000 1.238 73 G CA -0.356 44.752 45.100 0.014 0.000 0.838 73 G HN 0.425 nan 8.290 nan 0.000 0.547 74 K N 0.800 121.238 120.400 0.064 0.000 2.443 74 K HA 0.386 4.705 4.320 -0.001 0.000 0.252 74 K C -1.485 175.319 176.600 0.339 0.000 0.933 74 K CA -0.836 55.600 56.287 0.247 0.000 0.792 74 K CB 2.578 35.094 32.500 0.026 0.000 1.185 74 K HN 0.290 nan 8.250 nan 0.000 0.425 75 L N 4.351 125.801 121.223 0.379 0.000 2.294 75 L HA 0.434 4.773 4.340 -0.001 0.000 0.283 75 L C -0.942 175.932 176.870 0.006 0.000 1.015 75 L CA -0.646 54.346 54.840 0.253 0.000 0.831 75 L CB 1.473 43.541 42.059 0.017 0.000 1.217 75 L HN 0.477 nan 8.230 nan 0.000 0.420 76 V N 3.870 123.770 119.914 -0.023 0.000 2.769 76 V HA 0.922 5.041 4.120 -0.001 0.000 0.312 76 V C -0.658 175.267 176.094 -0.281 0.000 1.061 76 V CA -0.588 61.572 62.300 -0.233 0.000 0.931 76 V CB 1.858 33.530 31.823 -0.251 0.000 1.010 76 V HN 1.010 nan 8.190 nan 0.000 0.433 77 R N 2.943 123.128 120.500 -0.525 0.000 2.733 77 R HA 0.881 5.221 4.340 -0.001 0.000 0.272 77 R C -1.275 174.748 176.300 -0.460 0.000 1.029 77 R CA -0.462 55.428 56.100 -0.350 0.000 0.888 77 R CB 1.749 31.949 30.300 -0.168 0.000 1.251 77 R HN 1.371 nan 8.270 nan 0.000 0.464 78 A N 0.432 123.133 122.820 -0.198 0.000 2.288 78 A HA 0.450 4.769 4.320 -0.001 0.000 0.320 78 A C 0.565 178.121 177.584 -0.047 0.000 1.217 78 A CA -0.365 51.612 52.037 -0.100 0.000 0.840 78 A CB 1.292 20.303 19.000 0.019 0.000 1.179 78 A HN 0.857 nan 8.150 nan 0.000 0.504 79 T N -0.140 114.386 114.554 -0.047 0.000 3.022 79 T HA 0.385 4.734 4.350 -0.001 0.000 0.250 79 T C 0.059 174.794 174.700 0.058 0.000 1.060 79 T CA 0.278 62.383 62.100 0.008 0.000 1.013 79 T CB -0.296 68.544 68.868 -0.047 0.000 0.982 79 T HN 0.638 nan 8.240 nan 0.000 0.508 80 L N 0.774 122.037 121.223 0.067 0.000 2.464 80 L HA 0.701 5.040 4.340 -0.001 0.000 0.266 80 L C 0.231 177.167 176.870 0.110 0.000 0.965 80 L CA 0.885 55.784 54.840 0.098 0.000 0.833 80 L CB 1.476 43.604 42.059 0.114 0.000 1.296 80 L HN 0.493 nan 8.230 nan 0.000 0.405 81 G N 3.331 112.196 108.800 0.108 0.000 2.593 81 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.237 81 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.237 81 G C -0.630 174.330 174.900 0.100 0.000 1.312 81 G CA 0.272 45.438 45.100 0.111 0.000 0.896 81 G HN 1.034 nan 8.290 nan 0.000 0.574 82 E N -1.325 118.942 120.200 0.112 0.000 2.321 82 E HA 0.569 4.919 4.350 -0.001 0.000 0.278 82 E C -0.370 176.323 176.600 0.156 0.000 0.902 82 E CA -0.470 56.002 56.400 0.119 0.000 0.758 82 E CB 2.121 31.883 29.700 0.104 0.000 1.213 82 E HN 1.601 nan 8.360 nan 0.000 0.426 83 V N 1.004 121.030 119.914 0.186 0.000 3.074 83 V HA 0.700 4.820 4.120 -0.001 0.000 0.314 83 V C -1.170 175.118 176.094 0.323 0.000 1.117 83 V CA -0.967 61.486 62.300 0.255 0.000 1.014 83 V CB 1.644 33.594 31.823 0.212 0.000 1.057 83 V HN 0.668 nan 8.190 nan 0.000 0.438 84 F N 2.258 122.341 119.950 0.222 0.000 2.388 84 F HA 0.721 5.247 4.527 -0.001 0.000 0.358 84 F C -0.368 175.598 175.800 0.275 0.000 1.122 84 F CA -0.442 57.687 58.000 0.214 0.000 1.056 84 F CB 1.049 40.169 39.000 0.200 0.000 1.155 84 F HN 0.870 nan 8.300 nan 0.000 0.461 85 D N 4.775 125.037 120.400 -0.231 0.000 2.217 85 D HA 0.599 5.239 4.640 -0.001 0.000 0.243 85 D C -1.518 174.608 176.300 -0.290 0.000 1.054 85 D CA -0.308 53.663 54.000 -0.050 0.000 0.838 85 D CB 1.717 42.618 40.800 0.168 0.000 1.162 85 D HN 0.323 nan 8.370 nan 0.000 0.472 86 V N 2.248 122.088 119.914 -0.125 0.000 2.604 86 V HA 0.820 4.939 4.120 -0.001 0.000 0.305 86 V C -0.358 175.793 176.094 0.095 0.000 1.043 86 V CA -0.864 61.348 62.300 -0.146 0.000 0.888 86 V CB 1.628 33.217 31.823 -0.390 0.000 0.995 86 V HN 0.748 nan 8.190 nan 0.000 0.429 87 A N 4.128 127.036 122.820 0.146 0.000 2.319 87 A HA 0.858 5.177 4.320 -0.001 0.000 0.310 87 A C -1.012 176.771 177.584 0.331 0.000 1.152 87 A CA -0.514 51.664 52.037 0.235 0.000 0.783 87 A CB 1.526 20.585 19.000 0.098 0.000 1.184 87 A HN 0.677 nan 8.150 nan 0.000 0.474 88 V N 2.498 122.599 119.914 0.313 0.000 2.417 88 V HA 0.289 4.409 4.120 -0.001 0.000 0.291 88 V C -0.410 175.667 176.094 -0.028 0.000 1.024 88 V CA -0.708 61.680 62.300 0.147 0.000 0.861 88 V CB 1.717 33.519 31.823 -0.036 0.000 0.985 88 V HN 0.909 nan 8.190 nan 0.000 0.436 89 D N 4.156 124.396 120.400 -0.267 0.000 2.336 89 D HA 0.244 4.883 4.640 -0.001 0.000 0.249 89 D C 0.342 176.455 176.300 -0.312 0.000 1.213 89 D CA 0.133 53.666 54.000 -0.779 0.000 0.870 89 D CB 1.164 41.644 40.800 -0.534 0.000 1.076 89 D HN 0.491 nan 8.370 nan 0.000 0.483 90 L N 3.784 124.883 121.223 -0.207 0.000 2.910 90 L HA 0.254 4.593 4.340 -0.001 0.000 0.252 90 L C 0.645 177.786 176.870 0.452 0.000 1.195 90 L CA -0.220 54.776 54.840 0.260 0.000 1.003 90 L CB 0.173 42.320 42.059 0.147 0.000 1.328 90 L HN 0.054 nan 8.230 nan 0.000 0.540 91 R N 0.547 121.170 120.500 0.205 0.000 2.220 91 R HA 0.199 4.538 4.340 -0.001 0.000 0.340 91 R C 1.006 177.211 176.300 -0.158 0.000 1.076 91 R CA -0.309 55.830 56.100 0.064 0.000 0.920 91 R CB 0.755 31.022 30.300 -0.055 0.000 1.062 91 R HN 0.156 nan 8.270 nan 0.000 0.469 92 R N 1.793 121.976 120.500 -0.529 0.000 2.103 92 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 92 R C 1.837 177.775 176.300 -0.602 0.000 1.142 92 R CA 1.907 57.306 56.100 -1.168 0.000 0.960 92 R CB -0.166 29.715 30.300 -0.697 0.000 0.858 92 R HN 0.745 nan 8.270 nan 0.000 0.439 93 G N -0.142 108.494 108.800 -0.273 0.000 2.920 93 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.208 93 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.208 93 G C 0.301 175.165 174.900 -0.059 0.000 1.159 93 G CA -0.197 44.823 45.100 -0.134 0.000 0.784 93 G HN 0.182 nan 8.290 nan 0.000 0.535 94 S N 0.901 116.580 115.700 -0.035 0.000 2.564 94 S HA 0.310 4.779 4.470 -0.001 0.000 0.278 94 S C -0.591 174.049 174.600 0.068 0.000 1.333 94 S CA -1.180 57.036 58.200 0.027 0.000 1.048 94 S CB 1.526 64.746 63.200 0.035 0.000 0.900 94 S HN 0.018 nan 8.310 nan 0.000 0.505 95 P HA -0.021 nan 4.420 nan 0.000 0.225 95 P C 0.783 178.125 177.300 0.070 0.000 1.148 95 P CA 1.053 64.187 63.100 0.056 0.000 0.779 95 P CB -0.371 31.352 31.700 0.037 0.000 0.780 96 T N -5.225 109.374 114.554 0.074 0.000 3.215 96 T HA 0.190 4.540 4.350 -0.001 0.000 0.271 96 T C 0.116 174.859 174.700 0.071 0.000 1.012 96 T CA -0.779 61.353 62.100 0.054 0.000 0.899 96 T CB -1.089 67.801 68.868 0.037 0.000 1.089 96 T HN -0.190 nan 8.240 nan 0.000 0.552 97 F N 3.025 122.959 119.950 -0.027 0.000 2.612 97 F HA 0.406 4.932 4.527 -0.001 0.000 0.389 97 F C 1.465 177.298 175.800 0.055 0.000 1.055 97 F CA 0.844 58.844 58.000 -0.000 0.000 1.232 97 F CB -0.288 38.739 39.000 0.045 0.000 1.044 97 F HN 0.483 nan 8.300 nan 0.000 0.560 98 G N 3.865 112.327 108.800 -0.563 0.000 2.176 98 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.253 98 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.253 98 G C 0.257 174.977 174.900 -0.299 0.000 0.979 98 G CA 0.263 45.004 45.100 -0.598 0.000 0.641 98 G HN 0.728 nan 8.290 nan 0.000 0.530 99 Q N -0.333 119.371 119.800 -0.161 0.000 2.256 99 Q HA 0.615 4.955 4.340 -0.001 0.000 0.232 99 Q C 0.326 176.328 176.000 0.004 0.000 0.965 99 Q CA -0.301 55.440 55.803 -0.103 0.000 0.908 99 Q CB 1.095 29.765 28.738 -0.113 0.000 1.209 99 Q HN 0.664 nan 8.270 nan 0.000 0.489 100 W N -0.246 120.990 121.300 -0.106 0.000 3.083 100 W HA 0.657 5.318 4.660 0.000 0.000 0.333 100 W C -1.566 174.919 176.519 -0.055 0.000 1.217 100 W CA -1.136 56.161 57.345 -0.080 0.000 1.170 100 W CB 0.266 29.639 29.460 -0.145 0.000 1.437 100 W HN 0.493 nan 8.180 nan 0.000 0.557 101 V N -0.382 119.637 119.914 0.175 0.000 2.914 101 V HA 1.039 5.159 4.120 -0.001 0.000 0.314 101 V C -0.454 175.764 176.094 0.206 0.000 1.084 101 V CA -0.688 61.625 62.300 0.022 0.000 0.963 101 V CB 1.316 33.121 31.823 -0.030 0.000 1.025 101 V HN 1.099 nan 8.190 nan 0.000 0.432 102 G N 1.566 110.444 108.800 0.130 0.000 2.682 102 G HA2 0.741 4.701 3.960 -0.001 0.000 0.300 102 G HA3 0.741 4.701 3.960 -0.001 0.000 0.300 102 G C -1.492 173.322 174.900 -0.142 0.000 1.391 102 G CA -0.444 44.558 45.100 -0.163 0.000 0.990 102 G HN 0.704 nan 8.290 nan 0.000 0.501 103 E N 0.634 120.648 120.200 -0.309 0.000 2.356 103 E HA 0.312 4.662 4.350 -0.001 0.000 0.275 103 E C -0.550 176.073 176.600 0.037 0.000 0.904 103 E CA -0.818 55.569 56.400 -0.023 0.000 0.757 103 E CB 2.657 32.357 29.700 0.000 0.000 1.232 103 E HN 0.492 nan 8.360 nan 0.000 0.442 104 R N 1.681 122.309 120.500 0.213 0.000 2.267 104 R HA 0.408 4.747 4.340 -0.001 0.000 0.319 104 R C -0.184 176.192 176.300 0.126 0.000 1.067 104 R CA -0.162 56.072 56.100 0.225 0.000 0.936 104 R CB 0.405 30.842 30.300 0.227 0.000 1.006 104 R HN 0.238 nan 8.270 nan 0.000 0.452 105 L N 2.387 123.683 121.223 0.123 0.000 2.333 105 L HA 0.465 4.804 4.340 -0.001 0.000 0.280 105 L C 0.120 177.037 176.870 0.079 0.000 1.004 105 L CA -0.605 54.284 54.840 0.081 0.000 0.820 105 L CB 1.769 43.876 42.059 0.080 0.000 1.247 105 L HN 0.701 nan 8.230 nan 0.000 0.416 106 S N 1.154 116.880 115.700 0.043 0.000 2.627 106 S HA 0.673 5.142 4.470 -0.001 0.000 0.283 106 S C 0.600 175.208 174.600 0.014 0.000 1.127 106 S CA -0.117 58.109 58.200 0.042 0.000 0.863 106 S CB 1.924 65.151 63.200 0.045 0.000 1.121 106 S HN 0.631 nan 8.310 nan 0.000 0.479 107 A N 0.730 123.570 122.820 0.033 0.000 1.978 107 A HA -0.023 4.297 4.320 -0.001 0.000 0.220 107 A C 1.774 179.359 177.584 0.002 0.000 1.170 107 A CA 1.921 53.982 52.037 0.040 0.000 0.636 107 A CB -1.044 18.004 19.000 0.079 0.000 0.810 107 A HN 0.861 nan 8.150 nan 0.000 0.448 108 E N 0.325 120.522 120.200 -0.005 0.000 2.086 108 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 108 E C 1.835 178.371 176.600 -0.106 0.000 0.975 108 E CA 1.270 57.646 56.400 -0.041 0.000 0.813 108 E CB -0.285 29.412 29.700 -0.005 0.000 0.768 108 E HN 0.857 nan 8.360 nan 0.000 0.457 109 N N 0.933 119.586 118.700 -0.079 0.000 2.409 109 N HA -0.123 4.617 4.740 -0.001 0.000 0.179 109 N C -0.039 175.378 175.510 -0.155 0.000 1.032 109 N CA 0.713 53.704 53.050 -0.099 0.000 0.898 109 N CB 0.014 38.474 38.487 -0.045 0.000 0.971 109 N HN -0.028 nan 8.380 nan 0.000 0.441 110 K N -0.911 119.390 120.400 -0.166 0.000 3.130 110 K HA -0.226 4.093 4.320 -0.001 0.000 0.282 110 K C -0.658 175.865 176.600 -0.129 0.000 1.145 110 K CA 0.579 56.729 56.287 -0.227 0.000 0.831 110 K CB -1.250 30.921 32.500 -0.548 0.000 1.226 110 K HN 0.421 nan 8.250 nan 0.000 0.478 111 R N 1.207 121.670 120.500 -0.061 0.000 2.539 111 R HA 0.195 4.535 4.340 -0.001 0.000 0.275 111 R C 0.171 176.490 176.300 0.032 0.000 1.077 111 R CA 0.185 56.284 56.100 -0.002 0.000 1.097 111 R CB 0.579 30.883 30.300 0.008 0.000 1.018 111 R HN 0.177 nan 8.270 nan 0.000 0.483 112 Q N 1.846 121.708 119.800 0.103 0.000 2.394 112 Q HA 0.445 4.784 4.340 -0.001 0.000 0.273 112 Q C -0.899 175.230 176.000 0.216 0.000 1.089 112 Q CA -0.738 55.147 55.803 0.137 0.000 0.812 112 Q CB 2.953 31.798 28.738 0.178 0.000 1.353 112 Q HN 0.345 nan 8.270 nan 0.000 0.438 113 M N 1.800 121.512 119.600 0.186 0.000 2.253 113 M HA 0.352 4.832 4.480 -0.001 0.000 0.314 113 M C -1.552 174.939 176.300 0.318 0.000 1.019 113 M CA -0.462 54.960 55.300 0.203 0.000 0.932 113 M CB 2.028 34.679 32.600 0.086 0.000 1.606 113 M HN 0.609 nan 8.290 nan 0.000 0.430 114 W N 7.059 128.488 121.300 0.214 0.000 2.332 114 W HA 0.549 5.209 4.660 -0.000 0.000 0.306 114 W C -2.064 174.474 176.519 0.032 0.000 1.149 114 W CA -0.571 56.924 57.345 0.249 0.000 1.271 114 W CB 0.565 30.303 29.460 0.463 0.000 1.243 114 W HN 0.584 nan 8.180 nan 0.000 0.459 115 I N 9.689 129.877 120.570 -0.637 0.000 2.405 115 I HA 0.212 4.382 4.170 -0.001 0.000 0.280 115 I C -1.983 173.465 176.117 -1.115 0.000 1.027 115 I CA -2.274 58.528 61.300 -0.830 0.000 1.161 115 I CB 1.333 39.073 38.000 -0.433 0.000 1.300 115 I HN 0.129 nan 8.210 nan 0.000 0.463 116 P HA 0.069 nan 4.420 nan 0.000 0.270 116 P C -0.144 177.005 177.300 -0.252 0.000 1.223 116 P CA -0.315 62.325 63.100 -0.766 0.000 0.785 116 P CB 0.577 32.072 31.700 -0.342 0.000 0.923 117 A N 1.449 124.197 122.820 -0.119 0.000 2.565 117 A HA 0.394 4.713 4.320 -0.001 0.000 0.237 117 A C 1.436 178.907 177.584 -0.187 0.000 1.053 117 A CA 0.993 52.979 52.037 -0.084 0.000 0.755 117 A CB -1.514 17.457 19.000 -0.048 0.000 0.980 117 A HN 0.877 nan 8.150 nan 0.000 0.506 118 G N 0.422 108.884 108.800 -0.564 0.000 2.184 118 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.206 118 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.206 118 G C -0.071 174.546 174.900 -0.472 0.000 0.995 118 G CA 0.069 44.544 45.100 -1.041 0.000 0.651 118 G HN 0.689 nan 8.290 nan 0.000 0.511 119 F N 1.276 121.097 119.950 -0.215 0.000 2.507 119 F HA 0.769 5.295 4.527 -0.001 0.000 0.327 119 F C 0.678 176.529 175.800 0.086 0.000 1.068 119 F CA -0.407 57.569 58.000 -0.040 0.000 0.965 119 F CB 2.042 41.006 39.000 -0.060 0.000 1.192 119 F HN 0.250 nan 8.300 nan 0.000 0.476 120 A N 1.795 124.749 122.820 0.223 0.000 2.293 120 A HA 0.424 4.744 4.320 -0.001 0.000 0.302 120 A C -1.168 176.616 177.584 0.335 0.000 1.119 120 A CA -0.298 51.911 52.037 0.287 0.000 0.823 120 A CB 0.499 19.594 19.000 0.158 0.000 1.097 120 A HN 0.881 nan 8.150 nan 0.000 0.491 121 H N 0.375 119.578 119.070 0.221 0.000 2.679 121 H HA 0.628 5.183 4.556 -0.001 0.000 0.360 121 H C -0.375 175.000 175.328 0.078 0.000 1.105 121 H CA 0.012 56.145 56.048 0.141 0.000 1.196 121 H CB 1.896 31.731 29.762 0.123 0.000 1.636 121 H HN 0.944 nan 8.280 nan 0.000 0.531 122 G N 2.877 111.373 108.800 -0.507 0.000 2.684 122 G HA2 0.506 4.466 3.960 -0.001 0.000 0.290 122 G HA3 0.506 4.466 3.960 -0.001 0.000 0.290 122 G C -1.960 172.777 174.900 -0.271 0.000 1.425 122 G CA -0.758 44.048 45.100 -0.490 0.000 0.822 122 G HN 0.557 nan 8.290 nan 0.000 0.482 123 F N -1.276 118.471 119.950 -0.339 0.000 2.654 123 F HA 0.820 5.347 4.527 -0.000 0.000 0.308 123 F C -1.504 174.217 175.800 -0.132 0.000 1.108 123 F CA -1.518 56.405 58.000 -0.129 0.000 0.957 123 F CB 1.770 40.559 39.000 -0.351 0.000 1.309 123 F HN 0.595 nan 8.300 nan 0.000 0.446 124 V N 2.790 122.853 119.914 0.248 0.000 2.680 124 V HA 0.731 4.851 4.120 -0.001 0.000 0.309 124 V C -1.255 174.978 176.094 0.231 0.000 1.052 124 V CA -0.858 61.464 62.300 0.038 0.000 0.908 124 V CB 2.149 33.977 31.823 0.007 0.000 1.001 124 V HN 0.836 nan 8.190 nan 0.000 0.431 125 V N 7.813 127.796 119.914 0.115 0.000 2.406 125 V HA 0.275 4.394 4.120 -0.001 0.000 0.272 125 V C 0.890 177.032 176.094 0.080 0.000 1.043 125 V CA -0.018 62.373 62.300 0.152 0.000 0.915 125 V CB 1.245 33.137 31.823 0.115 0.000 0.988 125 V HN 0.844 nan 8.190 nan 0.000 0.466 126 L N 3.355 124.642 121.223 0.107 0.000 2.463 126 L HA 0.135 4.475 4.340 -0.001 0.000 0.219 126 L C 1.254 178.146 176.870 0.037 0.000 1.088 126 L CA 0.306 55.187 54.840 0.068 0.000 0.849 126 L CB 0.096 42.213 42.059 0.097 0.000 1.012 126 L HN 0.770 nan 8.230 nan 0.000 0.468 127 S N -1.539 114.189 115.700 0.046 0.000 2.745 127 S HA 0.158 4.627 4.470 -0.001 0.000 0.292 127 S C 0.877 175.462 174.600 -0.026 0.000 1.133 127 S CA -0.690 57.529 58.200 0.031 0.000 0.998 127 S CB 1.975 65.218 63.200 0.071 0.000 1.087 127 S HN 0.169 nan 8.310 nan 0.000 0.551 128 E N -0.177 120.000 120.200 -0.039 0.000 2.065 128 E HA -0.189 4.161 4.350 -0.001 0.000 0.201 128 E C -0.692 175.632 176.600 -0.462 0.000 1.016 128 E CA 1.472 57.765 56.400 -0.178 0.000 0.818 128 E CB -0.015 29.665 29.700 -0.034 0.000 0.749 128 E HN 0.691 nan 8.360 nan 0.000 0.453 129 Y N -1.967 118.365 120.300 0.053 0.000 2.581 129 Y HA 0.618 5.167 4.550 -0.001 0.000 0.345 129 Y C -0.439 175.513 175.900 0.087 0.000 1.036 129 Y CA -0.721 57.419 58.100 0.067 0.000 1.042 129 Y CB 2.265 40.764 38.460 0.064 0.000 1.289 129 Y HN 0.009 nan 8.280 nan 0.000 0.471 130 A N 1.247 124.232 122.820 0.275 0.000 2.435 130 A HA 0.755 5.075 4.320 -0.001 0.000 0.304 130 A C -1.389 176.335 177.584 0.233 0.000 1.064 130 A CA -0.838 51.331 52.037 0.220 0.000 0.727 130 A CB 1.403 20.519 19.000 0.193 0.000 1.284 130 A HN 0.748 nan 8.150 nan 0.000 0.415 131 E N 0.611 120.923 120.200 0.186 0.000 2.171 131 E HA 0.497 4.846 4.350 -0.001 0.000 0.271 131 E C -1.902 174.763 176.600 0.108 0.000 0.916 131 E CA -0.247 56.262 56.400 0.182 0.000 0.774 131 E CB 2.286 32.099 29.700 0.188 0.000 1.128 131 E HN 0.495 nan 8.360 nan 0.000 0.403 132 F N 4.127 124.036 119.950 -0.068 0.000 2.493 132 F HA 0.438 4.965 4.527 -0.000 0.000 0.329 132 F C -1.490 174.266 175.800 -0.073 0.000 1.126 132 F CA -0.678 57.227 58.000 -0.159 0.000 0.937 132 F CB 0.751 39.513 39.000 -0.397 0.000 1.146 132 F HN 0.282 nan 8.300 nan 0.000 0.442 133 L N 7.194 128.140 121.223 -0.461 0.000 2.346 133 L HA 0.577 4.916 4.340 -0.001 0.000 0.274 133 L C -1.345 175.374 176.870 -0.252 0.000 1.007 133 L CA -1.207 53.449 54.840 -0.306 0.000 0.818 133 L CB 1.941 43.787 42.059 -0.355 0.000 1.284 133 L HN 0.718 nan 8.230 nan 0.000 0.424 134 Y N -0.083 120.068 120.300 -0.249 0.000 2.581 134 Y HA 0.632 5.181 4.550 -0.002 0.000 0.337 134 Y C -1.398 174.403 175.900 -0.165 0.000 1.108 134 Y CA -1.371 56.598 58.100 -0.218 0.000 1.033 134 Y CB 1.482 39.885 38.460 -0.095 0.000 1.318 134 Y HN 0.357 nan 8.280 nan 0.000 0.459 135 K N 1.979 122.287 120.400 -0.154 0.000 2.182 135 K HA 0.639 4.958 4.320 -0.001 0.000 0.262 135 K C -0.827 175.850 176.600 0.128 0.000 0.957 135 K CA -0.828 55.293 56.287 -0.278 0.000 0.842 135 K CB 2.033 33.970 32.500 -0.939 0.000 1.099 135 K HN 0.853 nan 8.250 nan 0.000 0.438 136 T N -2.230 112.471 114.554 0.244 0.000 2.887 136 T HA 0.187 4.536 4.350 -0.001 0.000 0.288 136 T C 0.965 175.835 174.700 0.283 0.000 1.021 136 T CA -0.828 61.480 62.100 0.347 0.000 1.000 136 T CB 1.562 70.580 68.868 0.250 0.000 1.034 136 T HN 0.628 nan 8.240 nan 0.000 0.467 137 T N -1.428 113.233 114.554 0.178 0.000 3.113 137 T HA 0.201 4.550 4.350 -0.001 0.000 0.256 137 T C 0.168 174.811 174.700 -0.096 0.000 1.131 137 T CA 0.272 62.341 62.100 -0.052 0.000 1.074 137 T CB -0.157 68.683 68.868 -0.046 0.000 0.944 137 T HN 0.683 nan 8.240 nan 0.000 0.516 138 D N -0.662 119.700 120.400 -0.062 0.000 2.596 138 D HA 0.441 5.080 4.640 -0.001 0.000 0.262 138 D C -1.218 175.020 176.300 -0.104 0.000 1.210 138 D CA -1.118 52.802 54.000 -0.134 0.000 0.873 138 D CB 1.642 42.470 40.800 0.046 0.000 1.408 138 D HN 0.089 nan 8.370 nan 0.000 0.441 139 F N 0.489 120.542 119.950 0.172 0.000 2.410 139 F HA 0.220 4.746 4.527 -0.001 0.000 0.334 139 F C 0.640 176.606 175.800 0.276 0.000 1.134 139 F CA -0.766 57.358 58.000 0.205 0.000 1.227 139 F CB 0.467 39.564 39.000 0.163 0.000 1.194 139 F HN 0.264 nan 8.300 nan 0.000 0.571 140 W N 3.068 124.550 121.300 0.304 0.000 2.435 140 W HA 0.308 4.966 4.660 -0.003 0.000 0.337 140 W C -0.567 176.061 176.519 0.181 0.000 1.300 140 W CA -0.805 56.666 57.345 0.210 0.000 1.298 140 W CB -0.044 29.514 29.460 0.163 0.000 1.217 140 W HN 0.409 nan 8.180 nan 0.000 0.565 141 A N 9.810 132.551 122.820 -0.132 0.000 2.943 141 A HA 0.350 4.670 4.320 -0.001 0.000 0.327 141 A C -1.499 175.806 177.584 -0.465 0.000 1.141 141 A CA -1.009 50.854 52.037 -0.290 0.000 0.773 141 A CB 0.813 19.846 19.000 0.055 0.000 1.143 141 A HN 0.485 nan 8.150 nan 0.000 0.463 142 P HA -0.228 nan 4.420 nan 0.000 0.218 142 P C 1.273 178.373 177.300 -0.333 0.000 1.148 142 P CA 1.508 64.277 63.100 -0.552 0.000 0.822 142 P CB 0.217 31.510 31.700 -0.678 0.000 0.784 143 E N 0.005 119.951 120.200 -0.423 0.000 2.160 143 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 143 E C 1.132 177.529 176.600 -0.338 0.000 0.991 143 E CA 1.419 57.573 56.400 -0.411 0.000 0.810 143 E CB -1.200 28.166 29.700 -0.557 0.000 0.742 143 E HN 0.421 nan 8.360 nan 0.000 0.466 144 H N 0.679 119.691 119.070 -0.097 0.000 2.586 144 H HA 0.326 4.883 4.556 0.001 0.000 0.273 144 H C 0.048 175.328 175.328 -0.081 0.000 0.997 144 H CA -0.177 55.834 56.048 -0.063 0.000 1.177 144 H CB 0.221 29.975 29.762 -0.014 0.000 1.471 144 H HN 0.287 nan 8.280 nan 0.000 0.538 145 E N 1.955 122.147 120.200 -0.013 0.000 2.392 145 E HA 0.147 4.497 4.350 -0.001 0.000 0.264 145 E C 0.238 176.742 176.600 -0.161 0.000 1.024 145 E CA 0.122 56.487 56.400 -0.058 0.000 0.903 145 E CB 0.995 30.678 29.700 -0.028 0.000 0.963 145 E HN 0.087 nan 8.360 nan 0.000 0.432 146 R N 1.071 121.364 120.500 -0.345 0.000 2.836 146 R HA 0.540 4.880 4.340 -0.001 0.000 0.269 146 R C -1.117 175.003 176.300 -0.300 0.000 1.010 146 R CA -0.722 55.118 56.100 -0.433 0.000 0.930 146 R CB 1.687 31.493 30.300 -0.822 0.000 1.218 146 R HN 0.596 nan 8.270 nan 0.000 0.473 147 C N 2.163 121.443 119.300 -0.033 0.000 2.686 147 C HA 0.665 5.124 4.460 -0.001 0.000 0.318 147 C C -0.701 174.444 174.990 0.258 0.000 1.160 147 C CA -0.555 58.588 59.018 0.208 0.000 1.396 147 C CB 0.626 28.497 27.740 0.219 0.000 1.924 147 C HN 0.769 nan 8.230 nan 0.000 0.471 148 I N 4.916 125.684 120.570 0.329 0.000 2.412 148 I HA 0.342 4.512 4.170 -0.001 0.000 0.296 148 I C 0.306 176.527 176.117 0.173 0.000 0.987 148 I CA -0.561 60.889 61.300 0.251 0.000 1.180 148 I CB 1.828 39.984 38.000 0.260 0.000 1.340 148 I HN 0.477 nan 8.210 nan 0.000 0.455 149 V N 7.669 127.654 119.914 0.117 0.000 2.673 149 V HA -0.054 4.065 4.120 -0.001 0.000 0.303 149 V C 0.996 177.104 176.094 0.023 0.000 1.046 149 V CA 0.127 62.472 62.300 0.076 0.000 1.126 149 V CB 0.750 32.570 31.823 -0.006 0.000 0.934 149 V HN 0.938 nan 8.190 nan 0.000 0.487 150 W N 6.619 127.894 121.300 -0.041 0.000 2.342 150 W HA -0.187 4.471 4.660 -0.002 0.000 0.297 150 W C 1.098 177.702 176.519 0.141 0.000 1.213 150 W CA 1.440 58.769 57.345 -0.027 0.000 1.251 150 W CB -1.046 28.173 29.460 -0.402 0.000 1.136 150 W HN 0.841 nan 8.180 nan 0.000 0.526 151 N N 1.284 119.340 118.700 -1.073 0.000 2.320 151 N HA 0.002 4.741 4.740 -0.001 0.000 0.237 151 N C -0.879 174.356 175.510 -0.458 0.000 1.129 151 N CA -0.152 52.317 53.050 -0.969 0.000 0.854 151 N CB -1.019 36.408 38.487 -1.766 0.000 1.083 151 N HN 0.051 nan 8.380 nan 0.000 0.504 152 D N 1.625 121.869 120.400 -0.261 0.000 2.586 152 D HA -0.029 4.610 4.640 -0.001 0.000 0.234 152 D C -1.106 175.132 176.300 -0.103 0.000 1.132 152 D CA -0.933 52.990 54.000 -0.128 0.000 0.860 152 D CB 1.249 42.027 40.800 -0.038 0.000 1.159 152 D HN 0.162 nan 8.370 nan 0.000 0.490 153 P HA -0.049 nan 4.420 nan 0.000 0.236 153 P C 0.380 177.681 177.300 0.001 0.000 1.177 153 P CA 0.771 63.844 63.100 -0.045 0.000 0.773 153 P CB 0.368 32.045 31.700 -0.038 0.000 0.878 154 E N -0.082 120.142 120.200 0.039 0.000 2.102 154 E HA 0.045 4.395 4.350 -0.001 0.000 0.190 154 E C 2.140 178.764 176.600 0.040 0.000 0.971 154 E CA 0.474 56.925 56.400 0.086 0.000 0.821 154 E CB -0.310 29.521 29.700 0.218 0.000 0.777 154 E HN 0.232 nan 8.360 nan 0.000 0.460 155 L N 0.889 122.084 121.223 -0.047 0.000 2.093 155 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 155 L C 0.556 177.430 176.870 0.007 0.000 1.085 155 L CA 0.777 55.548 54.840 -0.115 0.000 0.755 155 L CB -0.425 41.470 42.059 -0.274 0.000 0.904 155 L HN 0.066 nan 8.230 nan 0.000 0.435 156 K N 0.794 121.172 120.400 -0.037 0.000 3.257 156 K HA -0.185 4.135 4.320 -0.001 0.000 0.270 156 K C -0.318 176.263 176.600 -0.032 0.000 0.984 156 K CA 0.299 56.590 56.287 0.007 0.000 0.739 156 K CB -1.897 30.657 32.500 0.090 0.000 1.351 156 K HN 0.300 nan 8.250 nan 0.000 0.463 157 I N 1.540 121.858 120.570 -0.420 0.000 2.556 157 I HA -0.026 4.143 4.170 -0.001 0.000 0.284 157 I C 0.782 176.528 176.117 -0.619 0.000 1.114 157 I CA 0.060 60.701 61.300 -1.099 0.000 1.418 157 I CB 0.468 37.517 38.000 -1.584 0.000 1.394 157 I HN 0.082 nan 8.210 nan 0.000 0.552 158 D N 6.819 126.945 120.400 -0.458 0.000 2.563 158 D HA 0.107 4.747 4.640 -0.001 0.000 0.222 158 D C -0.769 175.380 176.300 -0.251 0.000 1.145 158 D CA -0.121 53.800 54.000 -0.131 0.000 1.001 158 D CB 0.088 40.950 40.800 0.104 0.000 1.049 158 D HN 0.286 nan 8.370 nan 0.000 0.515 159 W N 2.677 123.930 121.300 -0.078 0.000 2.303 159 W HA 0.208 4.868 4.660 0.000 0.000 0.318 159 W C -1.401 175.016 176.519 -0.171 0.000 1.362 159 W CA -1.731 55.560 57.345 -0.090 0.000 1.234 159 W CB 0.442 29.941 29.460 0.065 0.000 1.248 159 W HN 0.162 nan 8.180 nan 0.000 0.546 160 P HA 0.115 nan 4.420 nan 0.000 0.225 160 P C -0.970 176.324 177.300 -0.010 0.000 1.813 160 P CA 0.003 63.028 63.100 -0.126 0.000 1.013 160 P CB 0.150 31.682 31.700 -0.279 0.000 1.961 161 L N 1.715 122.965 121.223 0.045 0.000 2.386 161 L HA 0.321 4.661 4.340 -0.001 0.000 0.271 161 L C 1.132 178.010 176.870 0.014 0.000 0.993 161 L CA -0.448 54.401 54.840 0.015 0.000 0.819 161 L CB 2.293 44.341 42.059 -0.019 0.000 1.294 161 L HN -0.174 nan 8.230 nan 0.000 0.414 162 Q N 0.882 120.676 119.800 -0.010 0.000 2.107 162 Q HA 0.191 4.530 4.340 -0.001 0.000 0.195 162 Q C -0.231 175.766 176.000 -0.006 0.000 0.964 162 Q CA 1.024 56.825 55.803 -0.005 0.000 0.833 162 Q CB 0.082 28.812 28.738 -0.013 0.000 0.910 162 Q HN 0.700 nan 8.270 nan 0.000 0.465 163 D N -1.087 119.295 120.400 -0.031 0.000 2.506 163 D HA 0.586 5.226 4.640 -0.001 0.000 0.254 163 D C -1.064 175.195 176.300 -0.069 0.000 1.089 163 D CA -0.583 53.395 54.000 -0.037 0.000 1.050 163 D CB 0.930 41.701 40.800 -0.048 0.000 1.221 163 D HN 0.227 nan 8.370 nan 0.000 0.589 164 A N 1.112 123.894 122.820 -0.064 0.000 2.540 164 A HA 0.352 4.671 4.320 -0.001 0.000 0.239 164 A C -2.087 175.345 177.584 -0.254 0.000 1.061 164 A CA -0.601 51.369 52.037 -0.112 0.000 0.758 164 A CB -0.431 18.537 19.000 -0.053 0.000 0.991 164 A HN 0.409 nan 8.150 nan 0.000 0.502 165 P HA 0.342 nan 4.420 nan 0.000 0.276 165 P C -0.797 176.240 177.300 -0.439 0.000 1.244 165 P CA -0.565 62.194 63.100 -0.569 0.000 0.801 165 P CB 0.772 31.855 31.700 -1.028 0.000 1.006 166 L N 2.442 123.451 121.223 -0.356 0.000 2.265 166 L HA 0.372 4.712 4.340 -0.001 0.000 0.288 166 L C -0.849 175.834 176.870 -0.312 0.000 1.058 166 L CA -0.106 54.573 54.840 -0.267 0.000 0.809 166 L CB -0.431 41.516 42.059 -0.187 0.000 1.179 166 L HN 0.227 nan 8.230 nan 0.000 0.429 167 L N 3.785 124.852 121.223 -0.259 0.000 2.341 167 L HA 0.605 4.944 4.340 -0.001 0.000 0.267 167 L C 0.410 177.202 176.870 -0.130 0.000 1.009 167 L CA -0.818 53.878 54.840 -0.239 0.000 0.819 167 L CB 2.157 44.078 42.059 -0.230 0.000 1.323 167 L HN 0.764 nan 8.230 nan 0.000 0.425 168 S N -0.414 115.228 115.700 -0.096 0.000 2.589 168 S HA 0.018 4.487 4.470 -0.001 0.000 0.265 168 S C 0.866 175.456 174.600 -0.017 0.000 1.342 168 S CA -0.179 57.998 58.200 -0.038 0.000 1.005 168 S CB 1.328 64.526 63.200 -0.004 0.000 0.909 168 S HN 0.732 nan 8.310 nan 0.000 0.555 169 E N 1.591 121.790 120.200 -0.002 0.000 2.058 169 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 169 E C 1.768 178.384 176.600 0.026 0.000 0.997 169 E CA 1.959 58.365 56.400 0.010 0.000 0.801 169 E CB -0.388 29.319 29.700 0.011 0.000 0.746 169 E HN 0.733 nan 8.360 nan 0.000 0.450 170 K N 0.022 120.442 120.400 0.033 0.000 2.034 170 K HA -0.197 4.123 4.320 -0.001 0.000 0.214 170 K C 1.859 178.503 176.600 0.074 0.000 1.051 170 K CA 1.754 58.070 56.287 0.049 0.000 0.931 170 K CB -0.312 32.217 32.500 0.048 0.000 0.715 170 K HN 0.251 nan 8.250 nan 0.000 0.446 171 D N 0.041 120.490 120.400 0.081 0.000 2.183 171 D HA -0.078 4.561 4.640 -0.001 0.000 0.203 171 D C 1.940 178.294 176.300 0.091 0.000 0.969 171 D CA 0.831 54.889 54.000 0.097 0.000 0.842 171 D CB -0.103 40.717 40.800 0.034 0.000 0.957 171 D HN 0.170 nan 8.370 nan 0.000 0.484 172 R N 0.387 120.923 120.500 0.059 0.000 2.105 172 R HA -0.072 4.267 4.340 -0.001 0.000 0.239 172 R C 1.557 177.906 176.300 0.082 0.000 1.135 172 R CA 0.907 57.055 56.100 0.080 0.000 0.967 172 R CB -0.165 30.161 30.300 0.043 0.000 0.861 172 R HN 0.321 nan 8.270 nan 0.000 0.442 173 Q N 0.333 120.172 119.800 0.065 0.000 2.253 173 Q HA 0.123 4.462 4.340 -0.001 0.000 0.210 173 Q C 0.351 176.391 176.000 0.068 0.000 0.907 173 Q CA -0.353 55.484 55.803 0.056 0.000 0.948 173 Q CB 0.928 29.691 28.738 0.042 0.000 1.033 173 Q HN 0.247 nan 8.270 nan 0.000 0.471 174 G N 1.282 110.137 108.800 0.092 0.000 2.484 174 G HA2 0.000 3.960 3.960 -0.001 0.000 0.235 174 G HA3 0.000 3.960 3.960 -0.001 0.000 0.235 174 G C 0.109 175.063 174.900 0.089 0.000 1.282 174 G CA -0.481 44.683 45.100 0.107 0.000 0.857 174 G HN 0.008 nan 8.290 nan 0.000 0.571 175 K N 0.381 120.844 120.400 0.104 0.000 2.219 175 K HA 0.383 4.703 4.320 -0.001 0.000 0.258 175 K C 0.725 177.387 176.600 0.104 0.000 1.008 175 K CA -0.221 56.123 56.287 0.095 0.000 0.928 175 K CB 1.131 33.697 32.500 0.109 0.000 0.983 175 K HN 0.569 nan 8.250 nan 0.000 0.484 176 A N 1.656 124.524 122.820 0.081 0.000 2.407 176 A HA 0.052 4.371 4.320 -0.001 0.000 0.248 176 A C 1.007 178.687 177.584 0.160 0.000 1.082 176 A CA -0.272 51.821 52.037 0.092 0.000 0.785 176 A CB -0.141 18.889 19.000 0.050 0.000 1.020 176 A HN 0.704 nan 8.150 nan 0.000 0.489 177 F N 2.648 122.604 119.950 0.009 0.000 2.120 177 F HA -0.213 4.314 4.527 -0.001 0.000 0.300 177 F C 2.261 178.074 175.800 0.022 0.000 1.095 177 F CA 2.044 60.047 58.000 0.005 0.000 1.249 177 F CB -0.717 38.257 39.000 -0.044 0.000 0.995 177 F HN 0.571 nan 8.300 nan 0.000 0.480 178 A N -0.514 122.244 122.820 -0.104 0.000 2.024 178 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 178 A C 1.687 179.206 177.584 -0.109 0.000 1.164 178 A CA 2.025 53.950 52.037 -0.185 0.000 0.643 178 A CB -0.703 18.250 19.000 -0.080 0.000 0.806 178 A HN 0.499 nan 8.150 nan 0.000 0.451 179 D N -0.916 119.466 120.400 -0.030 0.000 2.398 179 D HA 0.354 4.994 4.640 -0.001 0.000 0.210 179 D C 0.541 176.860 176.300 0.033 0.000 1.094 179 D CA 0.592 54.591 54.000 -0.001 0.000 0.839 179 D CB 0.198 41.009 40.800 0.018 0.000 0.963 179 D HN 0.399 nan 8.370 nan 0.000 0.506 180 A N 0.902 123.761 122.820 0.064 0.000 2.340 180 A HA 0.216 4.535 4.320 -0.001 0.000 0.268 180 A C -0.020 177.640 177.584 0.126 0.000 1.100 180 A CA -0.413 51.714 52.037 0.150 0.000 0.803 180 A CB 0.551 19.718 19.000 0.279 0.000 1.043 180 A HN -0.170 nan 8.150 nan 0.000 0.488 181 D N 0.751 121.236 120.400 0.142 0.000 2.450 181 D HA 0.318 4.957 4.640 -0.001 0.000 0.247 181 D C -0.161 176.210 176.300 0.117 0.000 1.162 181 D CA 0.597 54.652 54.000 0.092 0.000 0.879 181 D CB 0.383 41.215 40.800 0.053 0.000 1.163 181 D HN 0.464 nan 8.370 nan 0.000 0.472 182 C N 2.133 121.444 119.300 0.019 0.000 2.822 182 C HA 0.531 4.991 4.460 -0.001 0.000 0.341 182 C C 0.078 174.974 174.990 -0.156 0.000 1.301 182 C CA -0.837 58.177 59.018 -0.007 0.000 1.706 182 C CB 0.732 28.599 27.740 0.212 0.000 2.178 182 C HN 0.455 nan 8.230 nan 0.000 0.481 183 F N 1.314 121.297 119.950 0.054 0.000 2.371 183 F HA 0.418 4.945 4.527 0.000 0.000 0.329 183 F C -1.583 174.182 175.800 -0.059 0.000 1.107 183 F CA -1.726 56.283 58.000 0.016 0.000 1.137 183 F CB -0.116 38.894 39.000 0.017 0.000 1.214 183 F HN 0.300 nan 8.300 nan 0.000 0.536 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.107 63.100 0.012 0.000 0.800 184 P CB 0.000 31.716 31.700 0.027 0.000 0.726