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 1k5d_1_D DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE ALPDED 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.900 176.000 -0.167 0.000 1.003 8 Q CA 0.000 55.733 55.803 -0.116 0.000 1.022 8 Q CB 0.000 28.680 28.738 -0.097 0.000 1.108 9 V N 3.807 123.580 119.914 -0.235 0.000 2.775 9 V HA 0.435 4.555 4.120 0.001 0.000 0.299 9 V C 0.065 175.819 176.094 -0.566 0.000 1.062 9 V CA 0.117 62.185 62.300 -0.386 0.000 1.063 9 V CB 1.611 33.174 31.823 -0.433 0.000 0.994 9 V HN 0.744 nan 8.190 nan 0.000 0.483 10 Q N 2.644 122.056 119.800 -0.647 0.000 2.372 10 Q HA 0.606 4.946 4.340 0.001 0.000 0.273 10 Q C -1.912 173.742 176.000 -0.578 0.000 1.078 10 Q CA -0.519 54.952 55.803 -0.554 0.000 0.806 10 Q CB 2.717 31.330 28.738 -0.209 0.000 1.332 10 Q HN 0.612 nan 8.270 nan 0.000 0.435 11 F N 1.113 121.027 119.950 -0.060 0.000 2.536 11 F HA 0.349 4.877 4.527 0.001 0.000 0.322 11 F C -0.088 175.816 175.800 0.174 0.000 1.144 11 F CA -0.981 57.036 58.000 0.028 0.000 0.924 11 F CB 1.535 40.520 39.000 -0.025 0.000 1.181 11 F HN 0.235 nan 8.300 nan 0.000 0.438 12 K N 4.339 124.937 120.400 0.331 0.000 2.310 12 K HA 0.478 4.799 4.320 0.001 0.000 0.290 12 K C -1.215 175.522 176.600 0.228 0.000 1.077 12 K CA -0.512 55.915 56.287 0.233 0.000 0.922 12 K CB 0.506 33.022 32.500 0.027 0.000 1.057 12 K HN 0.616 nan 8.250 nan 0.000 0.479 13 L N 5.283 126.706 121.223 0.333 0.000 2.313 13 L HA 0.389 4.730 4.340 0.001 0.000 0.283 13 L C -1.321 175.685 176.870 0.226 0.000 1.013 13 L CA -0.557 54.454 54.840 0.284 0.000 0.816 13 L CB 1.671 43.959 42.059 0.381 0.000 1.236 13 L HN 0.307 nan 8.230 nan 0.000 0.419 14 V N 5.909 125.909 119.914 0.143 0.000 2.383 14 V HA 0.373 4.494 4.120 0.001 0.000 0.275 14 V C -0.099 176.079 176.094 0.140 0.000 1.036 14 V CA -0.524 61.878 62.300 0.170 0.000 0.889 14 V CB 1.097 33.030 31.823 0.183 0.000 0.985 14 V HN 0.714 nan 8.190 nan 0.000 0.459 15 L N 7.092 128.404 121.223 0.150 0.000 2.272 15 L HA 0.730 5.071 4.340 0.001 0.000 0.289 15 L C -0.360 176.502 176.870 -0.013 0.000 1.032 15 L CA 0.304 55.182 54.840 0.063 0.000 0.810 15 L CB 1.383 43.510 42.059 0.113 0.000 1.205 15 L HN 0.466 nan 8.230 nan 0.000 0.422 16 V N 4.011 123.855 119.914 -0.116 0.000 3.040 16 V HA 1.033 5.154 4.120 0.001 0.000 0.312 16 V C 0.082 175.830 176.094 -0.575 0.000 1.115 16 V CA 0.139 62.235 62.300 -0.339 0.000 0.998 16 V CB 2.025 33.714 31.823 -0.223 0.000 1.042 16 V HN 1.052 nan 8.190 nan 0.000 0.433 17 G N 1.898 110.005 108.800 -1.155 0.000 2.353 17 G HA2 0.260 4.221 3.960 0.001 0.000 0.308 17 G HA3 0.260 4.221 3.960 0.001 0.000 0.308 17 G C -1.767 172.894 174.900 -0.398 0.000 1.418 17 G CA -0.877 43.684 45.100 -0.898 0.000 0.966 17 G HN 0.599 nan 8.290 nan 0.000 0.638 18 D N -0.307 120.202 120.400 0.181 0.000 2.362 18 D HA 0.466 5.107 4.640 0.001 0.000 0.238 18 D C 1.276 177.667 176.300 0.150 0.000 1.212 18 D CA 1.248 55.453 54.000 0.342 0.000 0.902 18 D CB 0.653 41.674 40.800 0.368 0.000 1.180 18 D HN 0.740 nan 8.370 nan 0.000 0.445 19 G N -1.002 107.897 108.800 0.166 0.000 2.441 19 G HA2 0.410 4.370 3.960 0.001 0.000 0.243 19 G HA3 0.410 4.370 3.960 0.001 0.000 0.243 19 G C 0.982 175.860 174.900 -0.037 0.000 1.281 19 G CA -0.023 45.144 45.100 0.111 0.000 0.854 19 G HN 0.771 nan 8.290 nan 0.000 0.560 20 G N 0.941 109.586 108.800 -0.258 0.000 2.162 20 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 20 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 20 G C 1.279 176.040 174.900 -0.232 0.000 0.976 20 G CA 1.418 46.193 45.100 -0.541 0.000 0.655 20 G HN 1.686 nan 8.290 nan 0.000 0.533 21 T N -2.862 111.633 114.554 -0.100 0.000 3.043 21 T HA 0.415 4.766 4.350 0.001 0.000 0.263 21 T C 2.224 176.899 174.700 -0.040 0.000 1.094 21 T CA 1.771 63.846 62.100 -0.041 0.000 1.127 21 T CB 0.323 69.199 68.868 0.012 0.000 0.905 21 T HN 2.140 nan 8.240 nan 0.000 0.490 22 G N 1.104 109.887 108.800 -0.027 0.000 2.173 22 G HA2 -0.176 3.785 3.960 0.001 0.000 0.142 22 G HA3 -0.176 3.785 3.960 0.001 0.000 0.142 22 G C 0.756 175.717 174.900 0.101 0.000 1.019 22 G CA 0.141 45.267 45.100 0.043 0.000 0.699 22 G HN 0.467 nan 8.290 nan 0.000 0.495 23 K N -0.030 120.405 120.400 0.059 0.000 2.020 23 K HA -0.108 4.213 4.320 0.001 0.000 0.212 23 K C 2.448 179.167 176.600 0.199 0.000 1.050 23 K CA 1.998 58.343 56.287 0.097 0.000 0.929 23 K CB -0.395 32.127 32.500 0.036 0.000 0.714 23 K HN 0.282 nan 8.250 nan 0.000 0.443 24 T N 0.809 115.455 114.554 0.153 0.000 2.777 24 T HA -0.090 4.261 4.350 0.001 0.000 0.266 24 T C 1.952 176.733 174.700 0.135 0.000 1.040 24 T CA 1.671 63.859 62.100 0.146 0.000 1.141 24 T CB -0.303 68.639 68.868 0.123 0.000 0.868 24 T HN 0.293 nan 8.240 nan 0.000 0.444 25 T N 1.805 116.442 114.554 0.137 0.000 2.833 25 T HA -0.051 4.299 4.350 0.001 0.000 0.269 25 T C 1.507 176.346 174.700 0.231 0.000 1.054 25 T CA 0.850 63.024 62.100 0.122 0.000 1.135 25 T CB -0.435 68.497 68.868 0.106 0.000 0.869 25 T HN 0.355 nan 8.240 nan 0.000 0.466 26 F N 2.039 122.079 119.950 0.151 0.000 2.084 26 F HA -0.105 4.423 4.527 0.001 0.000 0.296 26 F C 2.252 178.228 175.800 0.294 0.000 1.111 26 F CA 0.850 58.991 58.000 0.234 0.000 1.224 26 F CB -0.686 38.426 39.000 0.187 0.000 0.991 26 F HN -0.090 nan 8.300 nan 0.000 0.471 27 V N 0.473 120.530 119.914 0.239 0.000 2.332 27 V HA -0.321 3.799 4.120 0.001 0.000 0.248 27 V C 2.414 178.497 176.094 -0.018 0.000 1.055 27 V CA 2.240 64.597 62.300 0.095 0.000 1.038 27 V CB -0.860 31.041 31.823 0.129 0.000 0.651 27 V HN 0.215 nan 8.190 nan 0.000 0.450 28 K N 0.603 120.988 120.400 -0.024 0.000 2.044 28 K HA -0.228 4.093 4.320 0.001 0.000 0.210 28 K C 2.284 178.862 176.600 -0.036 0.000 1.049 28 K CA 1.897 58.144 56.287 -0.067 0.000 0.927 28 K CB -0.423 32.050 32.500 -0.046 0.000 0.713 28 K HN 0.390 nan 8.250 nan 0.000 0.443 29 R N -0.955 119.548 120.500 0.004 0.000 2.096 29 R HA -0.147 4.194 4.340 0.001 0.000 0.235 29 R C 1.855 178.117 176.300 -0.065 0.000 1.127 29 R CA 1.911 57.999 56.100 -0.020 0.000 0.968 29 R CB -0.380 29.920 30.300 -0.000 0.000 0.861 29 R HN 0.394 nan 8.270 nan 0.000 0.440 30 H N -0.767 118.253 119.070 -0.083 0.000 2.462 30 H HA -0.019 4.538 4.556 0.001 0.000 0.292 30 H C 0.851 176.090 175.328 -0.149 0.000 1.049 30 H CA 1.578 57.566 56.048 -0.100 0.000 1.334 30 H CB 0.284 29.901 29.762 -0.243 0.000 1.404 30 H HN 0.247 nan 8.280 nan 0.000 0.544 31 L N -3.315 117.881 121.223 -0.045 0.000 2.728 31 L HA 0.422 4.763 4.340 0.001 0.000 0.238 31 L C 0.826 177.647 176.870 -0.082 0.000 1.143 31 L CA 0.265 55.049 54.840 -0.093 0.000 0.937 31 L CB 0.090 42.081 42.059 -0.114 0.000 1.225 31 L HN -0.070 nan 8.230 nan 0.000 0.507 32 T N -1.373 113.141 114.554 -0.067 0.000 3.417 32 T HA 0.449 4.800 4.350 0.001 0.000 0.279 32 T C 1.234 175.904 174.700 -0.050 0.000 0.918 32 T CA 0.596 62.662 62.100 -0.057 0.000 1.005 32 T CB 0.558 69.393 68.868 -0.055 0.000 1.212 32 T HN 0.376 nan 8.240 nan 0.000 0.510 33 G N 2.361 111.130 108.800 -0.052 0.000 2.213 33 G HA2 -0.200 3.761 3.960 0.001 0.000 0.226 33 G HA3 -0.200 3.761 3.960 0.001 0.000 0.226 33 G C 0.057 174.935 174.900 -0.037 0.000 0.992 33 G CA 0.341 45.405 45.100 -0.061 0.000 0.632 33 G HN 0.750 nan 8.290 nan 0.000 0.511 34 E N -0.408 119.783 120.200 -0.014 0.000 2.369 34 E HA 0.571 4.922 4.350 0.001 0.000 0.255 34 E C -0.693 175.964 176.600 0.094 0.000 1.172 34 E CA -0.768 55.645 56.400 0.023 0.000 0.932 34 E CB 0.876 30.574 29.700 -0.004 0.000 1.040 34 E HN 0.541 nan 8.360 nan 0.000 0.454 35 F N 1.593 121.516 119.950 -0.045 0.000 2.532 35 F HA 0.261 4.789 4.527 0.001 0.000 0.365 35 F C -0.832 174.962 175.800 -0.009 0.000 1.112 35 F CA -1.259 56.723 58.000 -0.030 0.000 1.082 35 F CB 1.153 40.130 39.000 -0.037 0.000 1.319 35 F HN 0.500 nan 8.300 nan 0.000 0.457 36 E N 4.785 124.711 120.200 -0.458 0.000 2.299 36 E HA 0.097 4.448 4.350 0.001 0.000 0.272 36 E C 0.336 176.509 176.600 -0.711 0.000 1.043 36 E CA 0.183 56.327 56.400 -0.427 0.000 0.895 36 E CB 0.695 30.266 29.700 -0.214 0.000 1.011 36 E HN 0.738 nan 8.360 nan 0.000 0.432 37 K N 2.942 123.045 120.400 -0.495 0.000 2.358 37 K HA 0.222 4.543 4.320 0.001 0.000 0.197 37 K C 0.062 176.577 176.600 -0.140 0.000 1.025 37 K CA -0.281 55.781 56.287 -0.375 0.000 1.104 37 K CB 0.494 32.884 32.500 -0.184 0.000 0.855 37 K HN 0.015 nan 8.250 nan 0.000 0.531 38 K N 1.749 122.088 120.400 -0.101 0.000 2.213 38 K HA 0.115 4.436 4.320 0.001 0.000 0.270 38 K C -1.233 175.401 176.600 0.058 0.000 1.002 38 K CA -0.827 55.451 56.287 -0.014 0.000 0.868 38 K CB 0.885 33.369 32.500 -0.027 0.000 1.093 38 K HN 0.021 nan 8.250 nan 0.000 0.454 39 Y N 3.249 123.521 120.300 -0.045 0.000 2.486 39 Y HA 0.176 4.727 4.550 0.001 0.000 0.348 39 Y C -0.650 175.241 175.900 -0.015 0.000 1.000 39 Y CA -0.732 57.353 58.100 -0.025 0.000 1.253 39 Y CB 0.448 38.905 38.460 -0.005 0.000 1.140 39 Y HN 0.165 nan 8.280 nan 0.000 0.526 40 V N 7.462 127.329 119.914 -0.078 0.000 2.340 40 V HA 0.489 4.610 4.120 0.001 0.000 0.277 40 V C 0.213 176.188 176.094 -0.197 0.000 1.017 40 V CA -0.959 61.207 62.300 -0.222 0.000 0.820 40 V CB 0.424 32.198 31.823 -0.083 0.000 1.028 40 V HN 1.057 nan 8.190 nan 0.000 0.436 41 A N 3.874 126.433 122.820 -0.434 0.000 2.609 41 A HA 0.315 4.635 4.320 0.001 0.000 0.232 41 A C 0.734 178.308 177.584 -0.017 0.000 1.041 41 A CA 0.653 52.606 52.037 -0.140 0.000 0.753 41 A CB -0.074 18.825 19.000 -0.168 0.000 0.966 41 A HN 0.710 nan 8.150 nan 0.000 0.510 42 T N 3.049 117.638 114.554 0.059 0.000 2.806 42 T HA 0.471 4.822 4.350 0.001 0.000 0.290 42 T C -0.347 174.373 174.700 0.032 0.000 0.966 42 T CA -0.174 61.952 62.100 0.043 0.000 1.060 42 T CB 0.531 69.434 68.868 0.059 0.000 0.927 42 T HN 0.358 nan 8.240 nan 0.000 0.485 43 L N 3.852 125.084 121.223 0.016 0.000 2.265 43 L HA 0.562 4.903 4.340 0.001 0.000 0.289 43 L C 1.251 178.140 176.870 0.032 0.000 1.033 43 L CA 0.766 55.621 54.840 0.025 0.000 0.814 43 L CB 0.276 42.342 42.059 0.013 0.000 1.203 43 L HN 1.001 nan 8.230 nan 0.000 0.423 44 G N 3.015 111.859 108.800 0.073 0.000 2.720 44 G HA2 -0.207 3.754 3.960 0.001 0.000 0.293 44 G HA3 -0.207 3.754 3.960 0.001 0.000 0.293 44 G C -0.288 174.618 174.900 0.010 0.000 1.256 44 G CA 0.133 45.314 45.100 0.134 0.000 0.974 44 G HN 0.783 nan 8.290 nan 0.000 0.551 45 V N 0.975 120.841 119.914 -0.080 0.000 3.048 45 V HA 0.687 4.808 4.120 0.001 0.000 0.303 45 V C -1.560 174.387 176.094 -0.245 0.000 1.214 45 V CA -0.294 61.849 62.300 -0.261 0.000 0.984 45 V CB 1.964 33.478 31.823 -0.515 0.000 1.054 45 V HN 0.817 nan 8.190 nan 0.000 0.430 46 E N 3.937 123.970 120.200 -0.279 0.000 2.216 46 E HA 0.491 4.842 4.350 0.001 0.000 0.260 46 E C -1.349 174.906 176.600 -0.574 0.000 0.880 46 E CA -0.616 55.549 56.400 -0.390 0.000 0.765 46 E CB 2.431 31.962 29.700 -0.283 0.000 1.174 46 E HN 0.499 nan 8.360 nan 0.000 0.417 47 V N 4.596 124.095 119.914 -0.693 0.000 2.432 47 V HA 0.146 4.267 4.120 0.001 0.000 0.271 47 V C -0.212 175.556 176.094 -0.543 0.000 1.046 47 V CA -0.234 61.662 62.300 -0.674 0.000 0.945 47 V CB 0.320 31.659 31.823 -0.807 0.000 0.992 47 V HN 0.612 nan 8.190 nan 0.000 0.471 48 H N 5.950 124.978 119.070 -0.070 0.000 2.658 48 H HA 0.402 4.958 4.556 0.001 0.000 0.337 48 H C -2.594 172.749 175.328 0.024 0.000 1.009 48 H CA -1.964 54.072 56.048 -0.020 0.000 1.231 48 H CB 2.523 32.288 29.762 0.005 0.000 1.508 48 H HN 0.417 nan 8.280 nan 0.000 0.517 49 P HA 0.284 nan 4.420 nan 0.000 0.292 49 P C -0.619 176.679 177.300 -0.003 0.000 1.287 49 P CA -0.448 62.692 63.100 0.067 0.000 0.800 49 P CB 1.504 33.217 31.700 0.023 0.000 0.945 50 L N 3.875 125.079 121.223 -0.031 0.000 2.409 50 L HA 0.533 4.873 4.340 0.001 0.000 0.272 50 L C 0.402 177.080 176.870 -0.319 0.000 0.980 50 L CA -1.204 53.490 54.840 -0.244 0.000 0.826 50 L CB 2.275 44.123 42.059 -0.352 0.000 1.268 50 L HN 0.208 nan 8.230 nan 0.000 0.407 51 V N -0.186 119.447 119.914 -0.469 0.000 2.769 51 V HA 0.712 4.832 4.120 0.001 0.000 0.312 51 V C -1.106 174.577 176.094 -0.686 0.000 1.058 51 V CA -0.450 61.606 62.300 -0.407 0.000 0.952 51 V CB 2.116 33.784 31.823 -0.258 0.000 1.019 51 V HN 0.491 nan 8.190 nan 0.000 0.445 52 F N 1.100 120.975 119.950 -0.125 0.000 2.578 52 F HA 0.639 5.167 4.527 0.001 0.000 0.311 52 F C -0.263 175.468 175.800 -0.115 0.000 1.094 52 F CA -0.537 57.389 58.000 -0.125 0.000 0.923 52 F CB 2.002 40.929 39.000 -0.121 0.000 1.230 52 F HN 0.646 nan 8.300 nan 0.000 0.450 53 H N 0.043 119.248 119.070 0.224 0.000 2.488 53 H HA 0.577 5.134 4.556 0.001 0.000 0.322 53 H C 0.042 175.538 175.328 0.279 0.000 1.078 53 H CA -0.374 55.786 56.048 0.186 0.000 1.260 53 H CB 1.394 31.219 29.762 0.104 0.000 1.425 53 H HN 0.652 nan 8.280 nan 0.000 0.471 54 T N -0.711 114.014 114.554 0.285 0.000 2.926 54 T HA 0.131 4.481 4.350 0.001 0.000 0.289 54 T C 1.202 175.997 174.700 0.158 0.000 1.054 54 T CA -1.092 61.154 62.100 0.244 0.000 1.015 54 T CB 1.128 70.114 68.868 0.196 0.000 1.167 54 T HN 0.698 nan 8.240 nan 0.000 0.526 55 N N 0.425 119.192 118.700 0.112 0.000 2.585 55 N HA -0.123 4.617 4.740 0.001 0.000 0.188 55 N C 0.939 176.488 175.510 0.064 0.000 1.102 55 N CA 0.455 53.552 53.050 0.078 0.000 0.920 55 N CB -0.125 38.392 38.487 0.051 0.000 0.963 55 N HN 0.606 nan 8.380 nan 0.000 0.447 56 R N -0.030 120.510 120.500 0.067 0.000 2.577 56 R HA 0.302 4.643 4.340 0.001 0.000 0.344 56 R C 0.323 176.652 176.300 0.048 0.000 1.037 56 R CA 0.231 56.361 56.100 0.050 0.000 1.102 56 R CB 0.847 31.173 30.300 0.042 0.000 1.313 56 R HN 0.297 nan 8.270 nan 0.000 0.561 57 G N 1.901 110.739 108.800 0.064 0.000 2.541 57 G HA2 -0.151 3.809 3.960 0.001 0.000 0.686 57 G HA3 -0.151 3.809 3.960 0.001 0.000 0.686 57 G C -3.071 171.829 174.900 0.001 0.000 1.286 57 G CA -1.222 43.904 45.100 0.043 0.000 0.894 57 G HN -0.055 nan 8.290 nan 0.000 0.575 58 P HA 0.584 nan 4.420 nan 0.000 0.285 58 P C -0.036 177.146 177.300 -0.197 0.000 1.259 58 P CA -0.242 62.673 63.100 -0.308 0.000 0.794 58 P CB 1.076 32.461 31.700 -0.524 0.000 0.940 59 I N -0.738 119.737 120.570 -0.160 0.000 2.689 59 I HA 0.642 4.813 4.170 0.001 0.000 0.299 59 I C -0.762 175.218 176.117 -0.228 0.000 1.059 59 I CA -1.316 59.860 61.300 -0.207 0.000 1.055 59 I CB 3.079 41.009 38.000 -0.117 0.000 1.243 59 I HN 0.167 nan 8.210 nan 0.000 0.425 60 K N 4.733 124.926 120.400 -0.345 0.000 2.376 60 K HA 0.512 4.833 4.320 0.001 0.000 0.257 60 K C -2.061 174.401 176.600 -0.229 0.000 0.939 60 K CA -0.529 55.620 56.287 -0.230 0.000 0.809 60 K CB 1.602 34.000 32.500 -0.170 0.000 1.121 60 K HN 0.642 nan 8.250 nan 0.000 0.425 61 F N 3.091 123.117 119.950 0.127 0.000 2.385 61 F HA 0.285 4.813 4.527 0.001 0.000 0.360 61 F C 0.495 176.422 175.800 0.211 0.000 1.122 61 F CA -0.845 57.314 58.000 0.265 0.000 1.090 61 F CB 1.142 40.380 39.000 0.397 0.000 1.150 61 F HN 0.376 nan 8.300 nan 0.000 0.472 62 N N 3.873 122.819 118.700 0.410 0.000 2.602 62 N HA 0.143 4.884 4.740 0.001 0.000 0.238 62 N C -0.672 175.157 175.510 0.531 0.000 1.084 62 N CA -0.082 53.194 53.050 0.377 0.000 0.952 62 N CB 1.273 39.982 38.487 0.371 0.000 1.244 62 N HN 0.211 nan 8.380 nan 0.000 0.512 63 V N 2.368 122.551 119.914 0.449 0.000 2.508 63 V HA 0.050 4.170 4.120 0.001 0.000 0.281 63 V C -0.114 176.236 176.094 0.427 0.000 1.041 63 V CA -0.360 62.220 62.300 0.466 0.000 1.016 63 V CB 0.151 32.215 31.823 0.402 0.000 0.984 63 V HN 0.497 nan 8.190 nan 0.000 0.478 64 W N 3.405 124.774 121.300 0.114 0.000 2.289 64 W HA 0.351 5.012 4.660 0.001 0.000 0.342 64 W C 0.271 176.780 176.519 -0.018 0.000 0.958 64 W CA -1.227 56.128 57.345 0.016 0.000 1.492 64 W CB 0.336 29.803 29.460 0.012 0.000 1.336 64 W HN 0.510 nan 8.180 nan 0.000 0.371 65 D N 2.673 123.147 120.400 0.123 0.000 2.338 65 D HA 0.078 4.719 4.640 0.001 0.000 0.255 65 D C 0.498 176.773 176.300 -0.041 0.000 1.237 65 D CA 0.375 54.428 54.000 0.089 0.000 0.883 65 D CB 0.811 41.706 40.800 0.158 0.000 1.087 65 D HN 0.280 nan 8.370 nan 0.000 0.485 66 T N 0.457 114.966 114.554 -0.076 0.000 2.936 66 T HA 0.730 5.081 4.350 0.001 0.000 0.282 66 T C 0.077 174.739 174.700 -0.064 0.000 1.003 66 T CA -1.005 60.984 62.100 -0.184 0.000 1.005 66 T CB 1.470 70.211 68.868 -0.211 0.000 1.097 66 T HN 0.334 nan 8.240 nan 0.000 0.532 67 A N 0.176 122.994 122.820 -0.003 0.000 2.328 67 A HA 0.628 4.948 4.320 0.001 0.000 0.284 67 A C 1.338 178.991 177.584 0.115 0.000 1.160 67 A CA -0.374 51.706 52.037 0.072 0.000 0.818 67 A CB 0.049 19.110 19.000 0.101 0.000 1.087 67 A HN 1.195 nan 8.150 nan 0.000 0.504 68 G N 0.586 109.457 108.800 0.119 0.000 2.920 68 G HA2 0.170 4.130 3.960 0.001 0.000 0.208 68 G HA3 0.170 4.130 3.960 0.001 0.000 0.208 68 G C 0.837 175.892 174.900 0.259 0.000 1.159 68 G CA 0.297 45.517 45.100 0.200 0.000 0.784 68 G HN 0.693 nan 8.290 nan 0.000 0.535 69 Q N 0.201 120.107 119.800 0.177 0.000 2.391 69 Q HA 0.154 4.494 4.340 0.001 0.000 0.211 69 Q C 0.693 176.731 176.000 0.064 0.000 0.908 69 Q CA 0.094 55.967 55.803 0.115 0.000 0.920 69 Q CB 0.429 29.225 28.738 0.096 0.000 1.056 69 Q HN 0.518 nan 8.270 nan 0.000 0.523 70 E N 1.402 121.664 120.200 0.102 0.000 2.376 70 E HA 0.037 4.388 4.350 0.001 0.000 0.266 70 E C -0.504 176.043 176.600 -0.090 0.000 1.009 70 E CA 0.070 56.502 56.400 0.054 0.000 0.902 70 E CB 0.556 30.340 29.700 0.140 0.000 0.972 70 E HN 0.059 nan 8.360 nan 0.000 0.439 71 K N 2.401 122.705 120.400 -0.160 0.000 2.380 71 K HA 0.079 4.399 4.320 0.001 0.000 0.267 71 K C -0.272 176.140 176.600 -0.314 0.000 0.990 71 K CA -0.085 55.997 56.287 -0.341 0.000 0.946 71 K CB 0.337 32.753 32.500 -0.140 0.000 0.937 71 K HN 0.295 nan 8.250 nan 0.000 0.491 72 F N 0.574 120.467 119.950 -0.095 0.000 2.563 72 F HA 0.302 4.829 4.527 0.001 0.000 0.363 72 F C 1.331 177.137 175.800 0.010 0.000 1.123 72 F CA 0.506 58.477 58.000 -0.049 0.000 1.307 72 F CB 0.508 39.409 39.000 -0.166 0.000 1.115 72 F HN 0.612 nan 8.300 nan 0.000 0.592 73 G N 0.678 109.610 108.800 0.221 0.000 2.320 73 G HA2 0.362 4.323 3.960 0.001 0.000 0.297 73 G HA3 0.362 4.323 3.960 0.001 0.000 0.297 73 G C 0.392 175.346 174.900 0.090 0.000 1.344 73 G CA -0.400 44.776 45.100 0.128 0.000 0.851 73 G HN 0.854 nan 8.290 nan 0.000 0.567 74 G N -0.682 108.148 108.800 0.051 0.000 2.509 74 G HA2 0.076 4.037 3.960 0.001 0.000 0.218 74 G HA3 0.076 4.037 3.960 0.001 0.000 0.218 74 G C 1.711 176.591 174.900 -0.034 0.000 1.124 74 G CA 1.043 46.156 45.100 0.022 0.000 0.776 74 G HN 0.526 nan 8.290 nan 0.000 0.547 75 L N 0.184 121.380 121.223 -0.044 0.000 2.191 75 L HA -0.003 4.338 4.340 0.001 0.000 0.212 75 L C 2.312 179.058 176.870 -0.207 0.000 1.103 75 L CA 0.890 55.675 54.840 -0.092 0.000 0.769 75 L CB -0.020 42.002 42.059 -0.062 0.000 0.908 75 L HN 0.327 nan 8.230 nan 0.000 0.438 76 R N -1.924 118.432 120.500 -0.240 0.000 3.039 76 R HA 0.161 4.502 4.340 0.001 0.000 0.336 76 R C 0.105 176.019 176.300 -0.643 0.000 1.258 76 R CA -0.186 55.586 56.100 -0.547 0.000 1.125 76 R CB -0.148 29.913 30.300 -0.398 0.000 1.427 76 R HN -0.011 nan 8.270 nan 0.000 0.588 77 D N 0.915 121.097 120.400 -0.363 0.000 2.213 77 D HA -0.018 4.623 4.640 0.001 0.000 0.205 77 D C 2.047 178.224 176.300 -0.206 0.000 0.961 77 D CA 1.331 55.208 54.000 -0.206 0.000 0.853 77 D CB -0.087 40.684 40.800 -0.047 0.000 0.967 77 D HN 0.509 nan 8.370 nan 0.000 0.496 78 G N 0.236 108.894 108.800 -0.236 0.000 2.469 78 G HA2 -0.300 3.661 3.960 0.001 0.000 0.220 78 G HA3 -0.300 3.661 3.960 0.001 0.000 0.220 78 G C 1.182 176.084 174.900 0.003 0.000 1.136 78 G CA 0.740 45.787 45.100 -0.088 0.000 0.759 78 G HN 0.238 nan 8.290 nan 0.000 0.562 79 Y N -0.122 120.100 120.300 -0.130 0.000 2.200 79 Y HA -0.020 4.530 4.550 0.001 0.000 0.290 79 Y C 2.569 178.352 175.900 -0.194 0.000 1.137 79 Y CA 0.344 58.370 58.100 -0.123 0.000 1.163 79 Y CB -1.137 37.264 38.460 -0.099 0.000 0.988 79 Y HN 0.407 nan 8.280 nan 0.000 0.518 80 Y N -0.841 119.503 120.300 0.074 0.000 2.243 80 Y HA -0.049 4.502 4.550 0.001 0.000 0.293 80 Y C 1.497 177.351 175.900 -0.077 0.000 1.124 80 Y CA -0.558 57.538 58.100 -0.007 0.000 1.159 80 Y CB 0.022 38.510 38.460 0.047 0.000 1.008 80 Y HN -0.112 nan 8.280 nan 0.000 0.527 81 I N 2.946 123.567 120.570 0.086 0.000 3.076 81 I HA -0.330 3.841 4.170 0.001 0.000 0.321 81 I C 0.717 176.814 176.117 -0.034 0.000 1.216 81 I CA 1.310 62.624 61.300 0.025 0.000 1.460 81 I CB 0.104 38.110 38.000 0.009 0.000 1.313 81 I HN 0.649 nan 8.210 nan 0.000 0.546 82 Q N 2.446 122.242 119.800 -0.008 0.000 2.468 82 Q HA -0.253 4.088 4.340 0.001 0.000 0.256 82 Q C 0.327 176.307 176.000 -0.033 0.000 0.984 82 Q CA 0.868 56.663 55.803 -0.014 0.000 1.110 82 Q CB -1.273 27.460 28.738 -0.008 0.000 1.527 82 Q HN 0.808 nan 8.270 nan 0.000 0.535 83 A N 0.257 123.053 122.820 -0.041 0.000 2.366 83 A HA 0.230 4.550 4.320 0.001 0.000 0.250 83 A C 0.829 178.423 177.584 0.017 0.000 1.099 83 A CA 0.478 52.491 52.037 -0.040 0.000 0.794 83 A CB 0.408 19.396 19.000 -0.021 0.000 1.056 83 A HN 0.404 nan 8.150 nan 0.000 0.499 84 Q N -1.456 118.375 119.800 0.053 0.000 2.126 84 Q HA 0.263 4.604 4.340 0.001 0.000 0.233 84 Q C -0.466 175.557 176.000 0.039 0.000 0.788 84 Q CA 0.384 56.219 55.803 0.053 0.000 0.968 84 Q CB 0.805 29.604 28.738 0.101 0.000 1.163 84 Q HN 0.965 nan 8.270 nan 0.000 0.471 85 C N -2.784 116.560 119.300 0.073 0.000 3.211 85 C HA 0.962 5.423 4.460 0.001 0.000 0.350 85 C C -1.355 173.686 174.990 0.085 0.000 1.413 85 C CA -0.793 58.276 59.018 0.084 0.000 1.203 85 C CB 1.049 28.860 27.740 0.118 0.000 1.506 85 C HN 0.217 nan 8.230 nan 0.000 0.448 86 A N 0.063 122.927 122.820 0.075 0.000 2.586 86 A HA 0.882 5.202 4.320 0.001 0.000 0.291 86 A C -1.895 175.699 177.584 0.016 0.000 1.062 86 A CA -0.498 51.568 52.037 0.048 0.000 0.666 86 A CB 0.823 19.838 19.000 0.025 0.000 1.281 86 A HN 1.267 nan 8.150 nan 0.000 0.421 87 I N 1.037 121.595 120.570 -0.020 0.000 2.499 87 I HA 0.412 4.583 4.170 0.001 0.000 0.288 87 I C -1.113 174.965 176.117 -0.064 0.000 1.048 87 I CA -0.317 60.934 61.300 -0.081 0.000 1.062 87 I CB 1.883 39.767 38.000 -0.193 0.000 1.238 87 I HN 0.504 nan 8.210 nan 0.000 0.426 88 I N 6.368 126.923 120.570 -0.025 0.000 2.339 88 I HA 0.429 4.600 4.170 0.001 0.000 0.290 88 I C -0.281 175.842 176.117 0.009 0.000 0.994 88 I CA -0.348 60.953 61.300 0.002 0.000 1.191 88 I CB 1.813 39.889 38.000 0.128 0.000 1.343 88 I HN 0.521 nan 8.210 nan 0.000 0.458 89 M N 7.877 127.449 119.600 -0.047 0.000 2.578 89 M HA 0.653 5.134 4.480 0.001 0.000 0.321 89 M C -1.429 174.966 176.300 0.159 0.000 1.182 89 M CA -0.480 54.807 55.300 -0.023 0.000 0.965 89 M CB 1.932 34.446 32.600 -0.144 0.000 1.694 89 M HN 0.511 nan 8.290 nan 0.000 0.461 90 F N 0.347 120.305 119.950 0.013 0.000 2.686 90 F HA 0.618 5.146 4.527 0.001 0.000 0.311 90 F C -1.795 174.034 175.800 0.048 0.000 1.128 90 F CA -1.193 56.851 58.000 0.073 0.000 0.946 90 F CB 0.972 40.071 39.000 0.165 0.000 1.336 90 F HN 0.461 nan 8.300 nan 0.000 0.457 91 D N 1.613 122.141 120.400 0.214 0.000 2.329 91 D HA 0.263 4.904 4.640 0.001 0.000 0.232 91 D C 0.667 177.056 176.300 0.147 0.000 1.088 91 D CA -0.360 53.670 54.000 0.050 0.000 0.835 91 D CB 2.013 42.855 40.800 0.070 0.000 1.078 91 D HN 0.485 nan 8.370 nan 0.000 0.495 92 V N 3.441 123.334 119.914 -0.035 0.000 2.982 92 V HA -0.181 3.940 4.120 0.001 0.000 0.265 92 V C 2.026 178.161 176.094 0.068 0.000 1.122 92 V CA 2.427 64.757 62.300 0.050 0.000 1.143 92 V CB -0.747 31.040 31.823 -0.060 0.000 0.726 92 V HN 0.809 nan 8.190 nan 0.000 0.507 93 T N -4.397 110.192 114.554 0.059 0.000 3.105 93 T HA 0.172 4.522 4.350 0.001 0.000 0.253 93 T C 0.642 175.385 174.700 0.071 0.000 1.047 93 T CA 0.470 62.599 62.100 0.049 0.000 0.944 93 T CB 0.359 69.244 68.868 0.028 0.000 1.016 93 T HN 0.275 nan 8.240 nan 0.000 0.544 94 S N 0.724 116.493 115.700 0.115 0.000 2.774 94 S HA 0.416 4.887 4.470 0.001 0.000 0.297 94 S C 0.842 175.538 174.600 0.160 0.000 1.143 94 S CA -0.913 57.361 58.200 0.122 0.000 1.090 94 S CB 1.340 64.613 63.200 0.122 0.000 1.019 94 S HN 0.426 nan 8.310 nan 0.000 0.482 95 R N 3.713 124.288 120.500 0.124 0.000 2.096 95 R HA -0.040 4.300 4.340 0.001 0.000 0.235 95 R C 1.386 177.766 176.300 0.134 0.000 1.127 95 R CA 2.036 58.221 56.100 0.141 0.000 0.968 95 R CB -0.512 29.847 30.300 0.099 0.000 0.861 95 R HN 0.596 nan 8.270 nan 0.000 0.440 96 V N 0.277 120.252 119.914 0.102 0.000 2.332 96 V HA -0.272 3.848 4.120 0.001 0.000 0.248 96 V C 2.287 178.444 176.094 0.106 0.000 1.055 96 V CA 2.358 64.707 62.300 0.081 0.000 1.038 96 V CB -0.653 31.217 31.823 0.079 0.000 0.651 96 V HN 0.503 nan 8.190 nan 0.000 0.450 97 T N -1.464 113.187 114.554 0.162 0.000 2.759 97 T HA -0.230 4.121 4.350 0.001 0.000 0.269 97 T C 1.731 176.557 174.700 0.210 0.000 1.042 97 T CA 1.960 64.196 62.100 0.226 0.000 1.140 97 T CB -0.240 68.792 68.868 0.274 0.000 0.864 97 T HN 0.629 nan 8.240 nan 0.000 0.455 98 Y N 1.594 121.862 120.300 -0.053 0.000 2.184 98 Y HA 0.069 4.620 4.550 0.001 0.000 0.290 98 Y C 2.150 177.869 175.900 -0.302 0.000 1.129 98 Y CA 1.270 59.128 58.100 -0.404 0.000 1.144 98 Y CB -0.389 37.790 38.460 -0.467 0.000 0.995 98 Y HN -0.027 nan 8.280 nan 0.000 0.513 99 K N 0.801 121.041 120.400 -0.266 0.000 2.286 99 K HA -0.179 4.142 4.320 0.001 0.000 0.203 99 K C 1.479 177.903 176.600 -0.293 0.000 1.045 99 K CA 1.611 57.700 56.287 -0.330 0.000 0.935 99 K CB -0.439 31.974 32.500 -0.145 0.000 0.737 99 K HN 0.431 nan 8.250 nan 0.000 0.460 100 N N -1.021 117.582 118.700 -0.161 0.000 2.463 100 N HA -0.029 4.712 4.740 0.001 0.000 0.181 100 N C 1.124 176.545 175.510 -0.147 0.000 1.078 100 N CA 0.190 53.172 53.050 -0.113 0.000 0.902 100 N CB 0.295 38.849 38.487 0.112 0.000 0.970 100 N HN -0.129 nan 8.380 nan 0.000 0.451 101 V N 1.773 121.563 119.914 -0.206 0.000 2.278 101 V HA -0.212 3.908 4.120 0.001 0.000 0.251 101 V C -0.740 175.109 176.094 -0.409 0.000 1.062 101 V CA 1.934 64.096 62.300 -0.229 0.000 1.038 101 V CB -1.278 30.220 31.823 -0.541 0.000 0.646 101 V HN 0.257 nan 8.190 nan 0.000 0.447 102 P HA -0.111 nan 4.420 nan 0.000 0.218 102 P C 1.351 178.507 177.300 -0.241 0.000 1.148 102 P CA 1.354 64.193 63.100 -0.436 0.000 0.822 102 P CB -0.142 31.378 31.700 -0.301 0.000 0.784 103 N N -1.972 116.451 118.700 -0.463 0.000 2.216 103 N HA -0.106 4.635 4.740 0.001 0.000 0.183 103 N C 1.714 176.812 175.510 -0.687 0.000 1.017 103 N CA 1.066 53.611 53.050 -0.843 0.000 0.861 103 N CB -0.543 36.967 38.487 -1.629 0.000 0.986 103 N HN 0.332 nan 8.380 nan 0.000 0.428 104 W N 0.800 121.982 121.300 -0.196 0.000 2.409 104 W HA -0.022 4.638 4.660 0.001 0.000 0.299 104 W C 1.363 177.893 176.519 0.018 0.000 1.203 104 W CA 0.174 57.571 57.345 0.086 0.000 1.298 104 W CB -0.310 29.254 29.460 0.174 0.000 1.127 104 W HN 0.084 nan 8.180 nan 0.000 0.528 105 H N 0.668 119.838 119.070 0.166 0.000 3.014 105 H HA 0.258 4.815 4.556 0.001 0.000 0.266 105 H C 0.835 176.219 175.328 0.092 0.000 1.455 105 H CA 0.892 57.030 56.048 0.150 0.000 1.402 105 H CB -0.064 29.865 29.762 0.278 0.000 1.626 105 H HN 0.229 nan 8.280 nan 0.000 0.520 106 R N 2.590 123.080 120.500 -0.018 0.000 1.950 106 R HA -0.131 4.209 4.340 0.001 0.000 0.029 106 R C 0.658 176.935 176.300 -0.038 0.000 0.821 106 R CA 0.567 56.672 56.100 0.007 0.000 3.453 106 R CB -0.564 29.740 30.300 0.006 0.000 0.808 106 R HN 0.462 nan 8.270 nan 0.000 0.571 107 D N 1.028 121.424 120.400 -0.007 0.000 2.117 107 D HA -0.066 4.574 4.640 0.001 0.000 0.197 107 D C 1.760 178.007 176.300 -0.087 0.000 0.987 107 D CA 1.625 55.681 54.000 0.094 0.000 0.829 107 D CB 0.089 41.083 40.800 0.324 0.000 0.961 107 D HN 0.323 nan 8.370 nan 0.000 0.460 108 L N 0.144 121.199 121.223 -0.279 0.000 1.955 108 L HA -0.180 4.161 4.340 0.001 0.000 0.213 108 L C 2.591 179.266 176.870 -0.324 0.000 1.072 108 L CA 1.727 56.246 54.840 -0.536 0.000 0.755 108 L CB -0.589 41.216 42.059 -0.423 0.000 0.888 108 L HN 0.138 nan 8.230 nan 0.000 0.432 109 V N -2.497 117.246 119.914 -0.285 0.000 2.867 109 V HA -0.237 3.884 4.120 0.001 0.000 0.260 109 V C 2.444 178.489 176.094 -0.081 0.000 1.099 109 V CA 1.688 63.881 62.300 -0.178 0.000 1.122 109 V CB -1.038 30.683 31.823 -0.170 0.000 0.708 109 V HN 0.486 nan 8.190 nan 0.000 0.490 110 R N 0.673 121.137 120.500 -0.059 0.000 2.120 110 R HA -0.080 4.261 4.340 0.001 0.000 0.234 110 R C 2.055 178.366 176.300 0.018 0.000 1.123 110 R CA 2.040 58.139 56.100 -0.002 0.000 0.975 110 R CB -0.022 30.298 30.300 0.032 0.000 0.866 110 R HN 0.684 nan 8.270 nan 0.000 0.446 111 V N -3.154 116.772 119.914 0.020 0.000 3.572 111 V HA 0.085 4.206 4.120 0.001 0.000 0.260 111 V C 1.385 177.493 176.094 0.023 0.000 1.324 111 V CA 0.216 62.546 62.300 0.050 0.000 1.068 111 V CB 0.504 32.404 31.823 0.128 0.000 0.837 111 V HN 0.329 nan 8.190 nan 0.000 0.450 112 C N 0.311 119.599 119.300 -0.019 0.000 2.611 112 C HA 0.350 4.811 4.460 0.001 0.000 0.282 112 C C 1.437 176.414 174.990 -0.022 0.000 1.321 112 C CA 0.646 59.650 59.018 -0.023 0.000 1.747 112 C CB -0.461 27.247 27.740 -0.054 0.000 2.124 112 C HN 0.832 nan 8.230 nan 0.000 0.531 113 E N 0.032 120.213 120.200 -0.033 0.000 3.132 113 E HA -0.309 4.042 4.350 0.001 0.000 0.362 113 E C -0.000 176.593 176.600 -0.011 0.000 1.473 113 E CA 1.146 57.535 56.400 -0.018 0.000 1.471 113 E CB -1.371 28.328 29.700 -0.003 0.000 1.727 113 E HN 0.541 nan 8.360 nan 0.000 0.509 114 N N 2.080 120.782 118.700 0.003 0.000 2.439 114 N HA 0.322 5.063 4.740 0.001 0.000 0.243 114 N C -0.826 174.692 175.510 0.013 0.000 1.088 114 N CA 0.276 53.335 53.050 0.015 0.000 0.940 114 N CB -0.329 38.167 38.487 0.015 0.000 1.180 114 N HN 0.388 nan 8.380 nan 0.000 0.505 115 I N -0.029 120.555 120.570 0.024 0.000 2.827 115 I HA 0.551 4.722 4.170 0.001 0.000 0.298 115 I C -2.892 173.267 176.117 0.071 0.000 1.235 115 I CA -2.508 58.807 61.300 0.025 0.000 1.021 115 I CB 2.180 40.187 38.000 0.012 0.000 1.259 115 I HN 0.107 nan 8.210 nan 0.000 0.427 116 P HA 0.327 nan 4.420 nan 0.000 0.263 116 P C -1.015 176.440 177.300 0.257 0.000 1.195 116 P CA 0.492 63.709 63.100 0.196 0.000 0.762 116 P CB 0.315 32.051 31.700 0.061 0.000 0.799 117 I N 2.855 123.620 120.570 0.325 0.000 2.569 117 I HA 0.366 4.537 4.170 0.001 0.000 0.290 117 I C -0.432 175.758 176.117 0.122 0.000 1.088 117 I CA -1.152 60.271 61.300 0.206 0.000 1.047 117 I CB 2.382 40.500 38.000 0.197 0.000 1.237 117 I HN 0.079 nan 8.210 nan 0.000 0.421 118 V N 7.282 127.213 119.914 0.029 0.000 2.555 118 V HA 0.604 4.725 4.120 0.001 0.000 0.302 118 V C -1.404 174.653 176.094 -0.061 0.000 1.038 118 V CA -0.606 61.611 62.300 -0.138 0.000 0.887 118 V CB 2.025 33.737 31.823 -0.185 0.000 0.991 118 V HN 0.588 nan 8.190 nan 0.000 0.434 119 L N 7.554 128.756 121.223 -0.035 0.000 2.282 119 L HA 0.702 5.042 4.340 0.001 0.000 0.288 119 L C -0.447 176.394 176.870 -0.048 0.000 1.033 119 L CA 0.231 55.136 54.840 0.108 0.000 0.807 119 L CB 0.706 42.966 42.059 0.335 0.000 1.209 119 L HN 0.887 nan 8.230 nan 0.000 0.423 120 C N 3.881 123.126 119.300 -0.092 0.000 2.322 120 C HA 0.731 5.192 4.460 0.001 0.000 0.324 120 C C 0.791 175.499 174.990 -0.469 0.000 1.284 120 C CA -0.879 57.944 59.018 -0.324 0.000 1.606 120 C CB 0.595 28.107 27.740 -0.380 0.000 2.251 120 C HN 0.989 nan 8.230 nan 0.000 0.502 121 G N 3.103 111.551 108.800 -0.586 0.000 2.475 121 G HA2 0.349 4.310 3.960 0.001 0.000 0.322 121 G HA3 0.349 4.310 3.960 0.001 0.000 0.322 121 G C -0.348 174.241 174.900 -0.519 0.000 1.044 121 G CA 0.008 44.541 45.100 -0.946 0.000 1.047 121 G HN 0.739 nan 8.290 nan 0.000 0.436 122 N N 1.291 119.703 118.700 -0.479 0.000 2.434 122 N HA 0.264 5.005 4.740 0.001 0.000 0.266 122 N C 0.750 176.169 175.510 -0.152 0.000 1.223 122 N CA -0.404 52.510 53.050 -0.227 0.000 0.972 122 N CB 0.466 38.858 38.487 -0.158 0.000 1.207 122 N HN 0.504 nan 8.380 nan 0.000 0.525 123 K N -0.846 119.514 120.400 -0.065 0.000 3.192 123 K HA -0.129 4.191 4.320 0.001 0.000 0.278 123 K C 0.738 177.300 176.600 -0.064 0.000 1.164 123 K CA 0.701 56.964 56.287 -0.041 0.000 0.816 123 K CB -2.370 30.114 32.500 -0.026 0.000 1.256 123 K HN 0.425 nan 8.250 nan 0.000 0.497 124 V N -1.427 118.436 119.914 -0.085 0.000 3.241 124 V HA -0.204 3.917 4.120 0.001 0.000 0.269 124 V C 2.088 178.105 176.094 -0.128 0.000 1.151 124 V CA 1.901 64.132 62.300 -0.116 0.000 1.158 124 V CB -0.399 31.323 31.823 -0.169 0.000 0.764 124 V HN 0.423 nan 8.190 nan 0.000 0.508 125 D N 0.597 120.935 120.400 -0.102 0.000 2.224 125 D HA -0.078 4.563 4.640 0.001 0.000 0.205 125 D C 0.811 177.068 176.300 -0.072 0.000 0.965 125 D CA 0.201 54.142 54.000 -0.099 0.000 0.852 125 D CB -0.066 40.676 40.800 -0.096 0.000 0.947 125 D HN 0.488 nan 8.370 nan 0.000 0.494 126 I N 1.876 122.415 120.570 -0.051 0.000 2.648 126 I HA -0.056 4.115 4.170 0.001 0.000 0.284 126 I C 1.860 177.956 176.117 -0.035 0.000 1.153 126 I CA 0.052 61.332 61.300 -0.032 0.000 1.426 126 I CB 1.035 39.026 38.000 -0.015 0.000 1.381 126 I HN -0.125 nan 8.210 nan 0.000 0.571 127 K N 3.823 124.207 120.400 -0.027 0.000 1.985 127 K HA -0.150 4.170 4.320 0.001 0.000 0.210 127 K C 0.017 176.605 176.600 -0.019 0.000 1.047 127 K CA 1.570 57.841 56.287 -0.026 0.000 0.932 127 K CB -0.021 32.468 32.500 -0.019 0.000 0.716 127 K HN 0.645 nan 8.250 nan 0.000 0.439 128 D N 1.619 122.013 120.400 -0.011 0.000 2.600 128 D HA 0.015 4.655 4.640 0.001 0.000 0.226 128 D C -0.318 175.980 176.300 -0.003 0.000 1.119 128 D CA 0.234 54.231 54.000 -0.005 0.000 1.051 128 D CB 0.079 40.880 40.800 0.002 0.000 1.106 128 D HN 0.141 nan 8.370 nan 0.000 0.491 129 R N 1.174 121.668 120.500 -0.010 0.000 2.438 129 R HA 0.149 4.489 4.340 0.001 0.000 0.287 129 R C 0.600 176.900 176.300 -0.001 0.000 1.077 129 R CA 0.017 56.112 56.100 -0.008 0.000 1.034 129 R CB 0.691 30.978 30.300 -0.022 0.000 0.993 129 R HN 0.117 nan 8.270 nan 0.000 0.459 130 K N 2.098 122.504 120.400 0.010 0.000 2.286 130 K HA 0.144 4.465 4.320 0.001 0.000 0.203 130 K C -0.207 176.391 176.600 -0.003 0.000 1.078 130 K CA 0.237 56.532 56.287 0.013 0.000 0.957 130 K CB 0.745 33.265 32.500 0.033 0.000 1.018 130 K HN 0.282 nan 8.250 nan 0.000 0.484 131 V N 4.232 124.141 119.914 -0.009 0.000 2.304 131 V HA 0.128 4.249 4.120 0.001 0.000 0.262 131 V C -0.349 175.701 176.094 -0.072 0.000 1.061 131 V CA -0.465 61.783 62.300 -0.086 0.000 0.872 131 V CB 0.399 32.122 31.823 -0.167 0.000 1.077 131 V HN 0.157 nan 8.190 nan 0.000 0.480 132 K N 3.051 123.409 120.400 -0.071 0.000 2.270 132 K HA 0.444 4.765 4.320 0.001 0.000 0.276 132 K C 1.448 178.003 176.600 -0.076 0.000 1.023 132 K CA 0.144 56.400 56.287 -0.053 0.000 0.955 132 K CB 1.209 33.687 32.500 -0.036 0.000 0.975 132 K HN 0.618 nan 8.250 nan 0.000 0.471 133 A N 3.336 126.128 122.820 -0.046 0.000 2.042 133 A HA -0.237 4.084 4.320 0.001 0.000 0.222 133 A C 1.665 179.199 177.584 -0.083 0.000 1.167 133 A CA 1.523 53.524 52.037 -0.061 0.000 0.649 133 A CB -0.271 18.741 19.000 0.020 0.000 0.809 133 A HN 0.644 nan 8.150 nan 0.000 0.457 134 K N 0.228 120.599 120.400 -0.049 0.000 1.985 134 K HA -0.087 4.233 4.320 0.001 0.000 0.210 134 K C 2.216 178.791 176.600 -0.041 0.000 1.047 134 K CA 1.575 57.843 56.287 -0.032 0.000 0.932 134 K CB -1.176 31.312 32.500 -0.020 0.000 0.716 134 K HN 0.468 nan 8.250 nan 0.000 0.439 135 S N 1.590 117.259 115.700 -0.052 0.000 2.389 135 S HA -0.137 4.333 4.470 0.001 0.000 0.231 135 S C 1.108 175.694 174.600 -0.023 0.000 1.052 135 S CA 0.731 58.908 58.200 -0.037 0.000 1.053 135 S CB -0.412 62.753 63.200 -0.059 0.000 0.886 135 S HN 0.192 nan 8.310 nan 0.000 0.456 136 I N 2.424 122.923 120.570 -0.118 0.000 2.845 136 I HA -0.017 4.154 4.170 0.001 0.000 0.290 136 I C 0.849 177.020 176.117 0.090 0.000 1.202 136 I CA 0.609 61.848 61.300 -0.100 0.000 1.406 136 I CB -0.286 37.413 38.000 -0.502 0.000 1.383 136 I HN 0.056 nan 8.210 nan 0.000 0.549 137 V N 6.257 126.286 119.914 0.192 0.000 3.332 137 V HA -0.055 4.066 4.120 0.001 0.000 0.263 137 V C 1.464 177.613 176.094 0.092 0.000 1.562 137 V CA -0.051 62.309 62.300 0.101 0.000 1.040 137 V CB -0.272 31.563 31.823 0.020 0.000 0.857 137 V HN 0.598 nan 8.190 nan 0.000 0.428 138 F N 2.988 122.976 119.950 0.064 0.000 2.111 138 F HA -0.325 4.203 4.527 0.001 0.000 0.300 138 F C 2.692 178.485 175.800 -0.013 0.000 1.088 138 F CA 2.698 60.687 58.000 -0.018 0.000 1.243 138 F CB -0.190 38.782 39.000 -0.047 0.000 0.996 138 F HN 0.548 nan 8.300 nan 0.000 0.483 139 H N -1.071 118.012 119.070 0.022 0.000 2.518 139 H HA -0.050 4.507 4.556 0.001 0.000 0.289 139 H C 2.108 177.348 175.328 -0.146 0.000 1.051 139 H CA 1.301 57.317 56.048 -0.054 0.000 1.280 139 H CB -0.700 29.074 29.762 0.020 0.000 1.380 139 H HN 0.172 nan 8.280 nan 0.000 0.566 140 R N 0.723 120.897 120.500 -0.544 0.000 2.075 140 R HA 0.021 4.362 4.340 0.001 0.000 0.226 140 R C 2.410 178.521 176.300 -0.316 0.000 1.114 140 R CA 0.761 56.594 56.100 -0.445 0.000 0.972 140 R CB -0.148 29.904 30.300 -0.413 0.000 0.869 140 R HN 0.078 nan 8.270 nan 0.000 0.437 141 K N 0.332 120.511 120.400 -0.370 0.000 2.103 141 K HA -0.025 4.296 4.320 0.001 0.000 0.204 141 K C 0.821 177.178 176.600 -0.405 0.000 1.052 141 K CA 1.232 57.297 56.287 -0.371 0.000 0.945 141 K CB 0.214 32.453 32.500 -0.435 0.000 0.722 141 K HN -0.123 nan 8.250 nan 0.000 0.443 142 K N 0.528 120.600 120.400 -0.546 0.000 2.397 142 K HA 0.080 4.401 4.320 0.001 0.000 0.202 142 K C -0.317 176.176 176.600 -0.179 0.000 1.022 142 K CA -0.069 55.941 56.287 -0.462 0.000 1.141 142 K CB -0.144 31.797 32.500 -0.931 0.000 0.857 142 K HN 0.144 nan 8.250 nan 0.000 0.514 143 N N 0.770 119.392 118.700 -0.129 0.000 2.714 143 N HA -0.197 4.544 4.740 0.001 0.000 0.253 143 N C -1.326 174.222 175.510 0.064 0.000 1.024 143 N CA 0.523 53.563 53.050 -0.016 0.000 0.726 143 N CB -1.031 37.467 38.487 0.018 0.000 0.908 143 N HN 0.181 nan 8.380 nan 0.000 0.542 144 L N -0.585 120.667 121.223 0.048 0.000 2.303 144 L HA 0.567 4.907 4.340 0.001 0.000 0.266 144 L C 0.507 177.343 176.870 -0.056 0.000 1.011 144 L CA -1.134 53.742 54.840 0.061 0.000 0.818 144 L CB 1.552 43.690 42.059 0.132 0.000 1.326 144 L HN 0.158 nan 8.230 nan 0.000 0.435 145 Q N 0.796 120.358 119.800 -0.396 0.000 2.230 145 Q HA 0.347 4.688 4.340 0.001 0.000 0.253 145 Q C -1.670 174.007 176.000 -0.539 0.000 0.919 145 Q CA -0.171 55.185 55.803 -0.745 0.000 0.908 145 Q CB 1.415 29.001 28.738 -1.921 0.000 1.245 145 Q HN 0.385 nan 8.270 nan 0.000 0.437 146 Y N 3.203 123.073 120.300 -0.716 0.000 2.468 146 Y HA 0.643 5.194 4.550 0.001 0.000 0.342 146 Y C -1.849 173.619 175.900 -0.721 0.000 1.021 146 Y CA -0.836 56.896 58.100 -0.613 0.000 1.079 146 Y CB 1.345 39.356 38.460 -0.749 0.000 1.226 146 Y HN 0.704 nan 8.280 nan 0.000 0.460 147 Y N 2.474 121.859 120.300 -1.524 0.000 2.482 147 Y HA 0.256 4.807 4.550 0.001 0.000 0.334 147 Y C -1.026 174.291 175.900 -0.971 0.000 1.091 147 Y CA -1.500 56.032 58.100 -0.947 0.000 1.027 147 Y CB 1.585 39.731 38.460 -0.523 0.000 1.306 147 Y HN 0.567 nan 8.280 nan 0.000 0.446 148 D N 3.891 124.177 120.400 -0.190 0.000 2.256 148 D HA 0.597 5.238 4.640 0.001 0.000 0.250 148 D C -0.287 176.085 176.300 0.121 0.000 1.093 148 D CA 0.223 54.222 54.000 -0.002 0.000 0.882 148 D CB 0.819 41.737 40.800 0.197 0.000 1.185 148 D HN 0.548 nan 8.370 nan 0.000 0.437 149 I N -1.968 118.633 120.570 0.052 0.000 3.195 149 I HA 0.672 4.843 4.170 0.001 0.000 0.313 149 I C -1.167 175.023 176.117 0.121 0.000 1.237 149 I CA -0.839 60.549 61.300 0.148 0.000 0.963 149 I CB 2.448 40.467 38.000 0.032 0.000 1.278 149 I HN 0.208 nan 8.210 nan 0.000 0.460 150 S N 1.896 117.705 115.700 0.182 0.000 2.609 150 S HA 0.632 5.103 4.470 0.001 0.000 0.250 150 S C 0.438 175.113 174.600 0.125 0.000 1.112 150 S CA 0.085 58.346 58.200 0.102 0.000 1.102 150 S CB 1.318 64.541 63.200 0.039 0.000 1.124 150 S HN 1.074 nan 8.310 nan 0.000 0.460 151 A N 4.531 127.469 122.820 0.197 0.000 2.024 151 A HA -0.079 4.242 4.320 0.001 0.000 0.220 151 A C 1.966 179.555 177.584 0.009 0.000 1.164 151 A CA 1.825 54.018 52.037 0.259 0.000 0.643 151 A CB -0.385 18.863 19.000 0.413 0.000 0.806 151 A HN 0.787 nan 8.150 nan 0.000 0.451 152 K N -0.060 120.214 120.400 -0.209 0.000 2.076 152 K HA -0.086 4.234 4.320 0.001 0.000 0.204 152 K C 2.046 178.331 176.600 -0.525 0.000 1.051 152 K CA 1.589 57.385 56.287 -0.818 0.000 0.949 152 K CB -0.108 31.942 32.500 -0.750 0.000 0.726 152 K HN 0.575 nan 8.250 nan 0.000 0.443 153 S N -0.593 114.948 115.700 -0.265 0.000 2.511 153 S HA 0.107 4.578 4.470 0.001 0.000 0.214 153 S C 0.515 175.023 174.600 -0.153 0.000 0.997 153 S CA 0.015 58.105 58.200 -0.183 0.000 0.908 153 S CB 0.170 63.314 63.200 -0.093 0.000 0.803 153 S HN 0.389 nan 8.310 nan 0.000 0.504 154 N N -0.480 118.129 118.700 -0.151 0.000 2.965 154 N HA -0.202 4.539 4.740 0.001 0.000 0.232 154 N C -0.467 175.079 175.510 0.059 0.000 0.913 154 N CA 0.856 53.767 53.050 -0.232 0.000 0.981 154 N CB -1.894 36.229 38.487 -0.607 0.000 1.077 154 N HN 0.689 nan 8.380 nan 0.000 0.589 155 Y N 2.598 122.897 120.300 -0.002 0.000 2.804 155 Y HA -0.067 4.483 4.550 0.001 0.000 0.338 155 Y C 1.229 177.191 175.900 0.104 0.000 1.252 155 Y CA 1.705 59.830 58.100 0.042 0.000 1.576 155 Y CB -0.727 37.734 38.460 0.002 0.000 1.223 155 Y HN 0.239 nan 8.280 nan 0.000 0.536 156 N N 3.156 121.653 118.700 -0.338 0.000 2.732 156 N HA -0.358 4.383 4.740 0.001 0.000 0.250 156 N C 0.696 176.213 175.510 0.013 0.000 1.097 156 N CA 0.620 53.502 53.050 -0.280 0.000 0.812 156 N CB -1.223 37.000 38.487 -0.439 0.000 1.148 156 N HN 0.716 nan 8.380 nan 0.000 0.572 157 F N 1.617 121.575 119.950 0.014 0.000 2.287 157 F HA -0.110 4.418 4.527 0.001 0.000 0.301 157 F C 1.775 177.792 175.800 0.362 0.000 1.069 157 F CA 1.662 59.809 58.000 0.245 0.000 1.372 157 F CB -0.312 38.782 39.000 0.157 0.000 1.056 157 F HN 0.092 nan 8.300 nan 0.000 0.523 158 E N -0.332 119.612 120.200 -0.426 0.000 2.474 158 E HA 0.049 4.400 4.350 0.001 0.000 0.195 158 E C 1.542 178.079 176.600 -0.104 0.000 1.039 158 E CA 0.081 56.292 56.400 -0.315 0.000 0.881 158 E CB -0.413 29.072 29.700 -0.358 0.000 0.970 158 E HN 0.161 nan 8.360 nan 0.000 0.486 159 K N 1.017 121.248 120.400 -0.281 0.000 2.002 159 K HA -0.002 4.319 4.320 0.001 0.000 0.209 159 K C -0.694 175.682 176.600 -0.373 0.000 1.048 159 K CA 1.164 57.145 56.287 -0.510 0.000 0.930 159 K CB -1.671 30.061 32.500 -1.280 0.000 0.714 159 K HN 0.203 nan 8.250 nan 0.000 0.438 160 P HA -0.149 nan 4.420 nan 0.000 0.216 160 P C 1.366 178.520 177.300 -0.243 0.000 1.157 160 P CA 1.356 64.298 63.100 -0.264 0.000 0.880 160 P CB -0.128 31.305 31.700 -0.445 0.000 0.791 161 F N -1.715 118.154 119.950 -0.135 0.000 2.234 161 F HA -0.085 4.443 4.527 0.001 0.000 0.299 161 F C 2.192 177.961 175.800 -0.051 0.000 1.087 161 F CA 0.827 58.676 58.000 -0.252 0.000 1.340 161 F CB -1.323 37.437 39.000 -0.399 0.000 1.031 161 F HN -0.139 nan 8.300 nan 0.000 0.500 162 L N -1.079 120.191 121.223 0.078 0.000 2.044 162 L HA -0.138 4.203 4.340 0.001 0.000 0.205 162 L C 2.144 179.015 176.870 0.001 0.000 1.075 162 L CA 1.611 56.359 54.840 -0.152 0.000 0.747 162 L CB -1.062 40.777 42.059 -0.367 0.000 0.903 162 L HN 0.282 nan 8.230 nan 0.000 0.435 163 W N 0.186 121.446 121.300 -0.066 0.000 2.333 163 W HA -0.232 4.429 4.660 0.001 0.000 0.316 163 W C 2.308 178.831 176.519 0.007 0.000 1.215 163 W CA 2.353 59.701 57.345 0.006 0.000 1.278 163 W CB -0.380 29.148 29.460 0.114 0.000 1.154 163 W HN 0.119 nan 8.180 nan 0.000 0.486 164 L N 0.465 121.824 121.223 0.226 0.000 2.043 164 L HA -0.277 4.063 4.340 0.001 0.000 0.212 164 L C 2.683 179.548 176.870 -0.008 0.000 1.075 164 L CA 1.612 56.494 54.840 0.069 0.000 0.752 164 L CB -1.461 40.686 42.059 0.147 0.000 0.891 164 L HN 0.142 nan 8.230 nan 0.000 0.432 165 A N 0.041 122.955 122.820 0.155 0.000 1.902 165 A HA -0.212 4.109 4.320 0.001 0.000 0.217 165 A C 2.381 179.932 177.584 -0.055 0.000 1.181 165 A CA 1.569 53.700 52.037 0.157 0.000 0.623 165 A CB -0.472 18.695 19.000 0.279 0.000 0.818 165 A HN 0.330 nan 8.150 nan 0.000 0.443 166 R N -0.467 119.947 120.500 -0.144 0.000 2.081 166 R HA -0.098 4.243 4.340 0.001 0.000 0.235 166 R C 2.073 178.207 176.300 -0.278 0.000 1.131 166 R CA 1.419 57.397 56.100 -0.203 0.000 0.960 166 R CB -0.179 29.979 30.300 -0.238 0.000 0.856 166 R HN 0.321 nan 8.270 nan 0.000 0.436 167 K N 0.743 120.882 120.400 -0.435 0.000 2.025 167 K HA -0.068 4.252 4.320 0.001 0.000 0.207 167 K C 2.175 178.603 176.600 -0.287 0.000 1.049 167 K CA 1.142 57.166 56.287 -0.439 0.000 0.933 167 K CB -0.311 31.785 32.500 -0.673 0.000 0.714 167 K HN 0.208 nan 8.250 nan 0.000 0.438 168 L N 0.750 121.796 121.223 -0.296 0.000 2.027 168 L HA -0.115 4.226 4.340 0.001 0.000 0.206 168 L C 2.301 179.063 176.870 -0.181 0.000 1.074 168 L CA 0.737 55.385 54.840 -0.320 0.000 0.745 168 L CB -0.368 41.282 42.059 -0.683 0.000 0.898 168 L HN 0.049 nan 8.230 nan 0.000 0.433 169 I N -0.159 120.346 120.570 -0.109 0.000 2.439 169 I HA -0.037 4.134 4.170 0.001 0.000 0.251 169 I C 1.645 177.741 176.117 -0.034 0.000 1.139 169 I CA 1.334 62.630 61.300 -0.007 0.000 1.438 169 I CB -1.402 36.619 38.000 0.034 0.000 1.085 169 I HN 0.497 nan 8.210 nan 0.000 0.427 170 G N 1.738 110.491 108.800 -0.080 0.000 2.142 170 G HA2 -0.204 3.757 3.960 0.001 0.000 0.225 170 G HA3 -0.204 3.757 3.960 0.001 0.000 0.225 170 G C -0.067 174.796 174.900 -0.061 0.000 1.015 170 G CA 0.246 45.301 45.100 -0.074 0.000 0.716 170 G HN 0.412 nan 8.290 nan 0.000 0.508 171 D N -0.114 120.246 120.400 -0.067 0.000 2.440 171 D HA 0.495 5.136 4.640 0.001 0.000 0.252 171 D C -1.267 174.990 176.300 -0.070 0.000 1.180 171 D CA -1.959 52.010 54.000 -0.052 0.000 0.894 171 D CB 1.691 42.472 40.800 -0.032 0.000 1.111 171 D HN 0.032 nan 8.370 nan 0.000 0.544 172 P HA -0.014 nan 4.420 nan 0.000 0.226 172 P C -0.089 177.181 177.300 -0.049 0.000 1.146 172 P CA 0.900 63.962 63.100 -0.063 0.000 0.773 172 P CB 0.258 31.933 31.700 -0.041 0.000 0.772 173 N N -1.702 116.972 118.700 -0.043 0.000 2.234 173 N HA 0.130 4.871 4.740 0.001 0.000 0.227 173 N C -0.178 175.303 175.510 -0.048 0.000 1.151 173 N CA -0.370 52.658 53.050 -0.037 0.000 0.865 173 N CB -0.052 38.422 38.487 -0.021 0.000 1.066 173 N HN 0.029 nan 8.380 nan 0.000 0.515 174 L N 2.141 123.325 121.223 -0.064 0.000 2.485 174 L HA 0.138 4.479 4.340 0.001 0.000 0.275 174 L C 0.312 177.106 176.870 -0.126 0.000 1.207 174 L CA 0.374 55.173 54.840 -0.069 0.000 0.855 174 L CB 0.331 42.350 42.059 -0.066 0.000 1.114 174 L HN 0.317 nan 8.230 nan 0.000 0.485 175 E N 2.871 123.009 120.200 -0.103 0.000 2.408 175 E HA 0.408 4.759 4.350 0.001 0.000 0.275 175 E C -1.386 175.190 176.600 -0.039 0.000 0.935 175 E CA -0.895 55.410 56.400 -0.159 0.000 0.775 175 E CB 0.809 30.471 29.700 -0.064 0.000 1.277 175 E HN 0.273 nan 8.360 nan 0.000 0.455 176 F N 1.034 121.004 119.950 0.033 0.000 2.429 176 F HA 0.401 4.929 4.527 0.001 0.000 0.348 176 F C 0.518 176.366 175.800 0.080 0.000 1.109 176 F CA -0.542 57.498 58.000 0.068 0.000 1.232 176 F CB 1.470 40.498 39.000 0.046 0.000 1.157 176 F HN 0.428 nan 8.300 nan 0.000 0.564 177 V N -0.150 119.959 119.914 0.326 0.000 2.971 177 V HA 0.872 4.993 4.120 0.001 0.000 0.309 177 V C 0.250 176.433 176.094 0.148 0.000 1.130 177 V CA -0.913 61.505 62.300 0.195 0.000 0.964 177 V CB 0.811 32.724 31.823 0.150 0.000 1.029 177 V HN 1.241 nan 8.190 nan 0.000 0.427 178 A N 3.464 126.334 122.820 0.082 0.000 4.963 178 A HA -0.211 4.109 4.320 0.001 0.000 0.470 178 A C 0.807 178.370 177.584 -0.034 0.000 1.461 178 A CA 3.465 55.514 52.037 0.020 0.000 1.313 178 A CB -1.084 17.913 19.000 -0.004 0.000 1.484 178 A HN 2.777 nan 8.150 nan 0.000 0.547 179 M N -3.008 116.500 119.600 -0.153 0.000 2.343 179 M HA 0.183 4.664 4.480 0.001 0.000 0.170 179 M C -3.072 173.047 176.300 -0.301 0.000 0.788 179 M CA -0.528 54.530 55.300 -0.403 0.000 0.804 179 M CB -0.070 32.383 32.600 -0.244 0.000 2.112 179 M HN 0.450 nan 8.290 nan 0.000 0.555 180 P HA 0.214 nan 4.420 nan 0.000 0.261 180 P C -0.775 176.449 177.300 -0.125 0.000 1.173 180 P CA 0.263 63.261 63.100 -0.171 0.000 0.760 180 P CB 0.600 32.219 31.700 -0.134 0.000 0.783 181 A N 4.406 127.178 122.820 -0.079 0.000 3.095 181 A HA 0.311 4.631 4.320 0.001 0.000 0.301 181 A C 0.047 177.606 177.584 -0.042 0.000 1.432 181 A CA -0.481 51.521 52.037 -0.058 0.000 1.140 181 A CB -0.848 18.125 19.000 -0.046 0.000 1.174 181 A HN 0.396 nan 8.150 nan 0.000 0.546 182 L N 0.842 122.041 121.223 -0.040 0.000 2.489 182 L HA 0.194 4.534 4.340 0.001 0.000 0.285 182 L C 1.198 178.053 176.870 -0.024 0.000 1.259 182 L CA 0.896 55.719 54.840 -0.028 0.000 0.828 182 L CB 0.005 42.049 42.059 -0.024 0.000 1.094 182 L HN 0.625 nan 8.230 nan 0.000 0.524 183 A N 1.994 124.803 122.820 -0.019 0.000 2.401 183 A HA 0.586 4.907 4.320 0.001 0.000 0.259 183 A C -1.969 175.605 177.584 -0.017 0.000 1.103 183 A CA -1.031 50.995 52.037 -0.017 0.000 0.789 183 A CB -0.796 18.195 19.000 -0.014 0.000 1.035 183 A HN 0.645 nan 8.150 nan 0.000 0.491 184 P HA 0.433 nan 4.420 nan 0.000 0.272 184 P C -2.309 174.982 177.300 -0.015 0.000 1.240 184 P CA -0.771 62.318 63.100 -0.017 0.000 0.791 184 P CB -0.350 31.338 31.700 -0.019 0.000 0.978 185 P HA 0.030 nan 4.420 nan 0.000 0.272 185 P C 0.652 177.945 177.300 -0.011 0.000 1.240 185 P CA -0.254 62.840 63.100 -0.010 0.000 0.791 185 P CB 0.406 32.102 31.700 -0.008 0.000 0.978 186 E N 0.549 120.744 120.200 -0.008 0.000 2.054 186 E HA -0.198 4.153 4.350 0.001 0.000 0.225 186 E C -0.041 176.552 176.600 -0.011 0.000 1.048 186 E CA 1.306 57.701 56.400 -0.008 0.000 0.899 186 E CB -1.331 28.366 29.700 -0.005 0.000 0.801 186 E HN 0.084 nan 8.360 nan 0.000 0.495 187 V N -0.526 119.382 119.914 -0.009 0.000 4.436 187 V HA -0.142 3.979 4.120 0.001 0.000 0.401 187 V C 0.113 176.200 176.094 -0.012 0.000 0.653 187 V CA 0.483 62.775 62.300 -0.014 0.000 1.676 187 V CB -1.715 30.093 31.823 -0.025 0.000 2.052 187 V HN 0.334 nan 8.190 nan 0.000 0.484 188 V N 3.877 123.789 119.914 -0.003 0.000 5.190 188 V HA 0.575 4.696 4.120 0.001 0.000 0.160 188 V C 1.129 177.228 176.094 0.008 0.000 0.952 188 V CA 0.341 62.641 62.300 -0.000 0.000 1.434 188 V CB 0.362 32.187 31.823 0.003 0.000 2.359 188 V HN 1.381 nan 8.190 nan 0.000 0.356 189 M N 0.869 120.480 119.600 0.017 0.000 7.319 189 M HA -0.300 4.181 4.480 0.001 0.000 0.290 189 M C 0.314 176.637 176.300 0.038 0.000 0.480 189 M CA 1.926 57.245 55.300 0.032 0.000 1.311 189 M CB -1.089 31.540 32.600 0.048 0.000 0.421 189 M HN 0.737 nan 8.290 nan 0.000 0.257 190 D N -2.104 118.331 120.400 0.058 0.000 3.320 190 D HA 0.102 4.743 4.640 0.001 0.000 0.607 190 D C -1.945 174.394 176.300 0.065 0.000 0.353 190 D CA 0.879 54.920 54.000 0.068 0.000 1.055 190 D CB -1.458 39.365 40.800 0.039 0.000 1.333 190 D HN 0.521 nan 8.370 nan 0.000 0.266 191 P HA -0.074 nan 4.420 nan 0.000 0.220 191 P C 1.057 178.373 177.300 0.026 0.000 0.963 191 P CA 2.725 65.842 63.100 0.029 0.000 1.015 191 P CB -0.201 31.511 31.700 0.019 0.000 0.609 192 A N -1.773 121.055 122.820 0.013 0.000 2.172 192 A HA -0.082 4.238 4.320 0.001 0.000 0.216 192 A C 1.970 179.546 177.584 -0.014 0.000 1.154 192 A CA 1.208 53.242 52.037 -0.004 0.000 0.701 192 A CB -1.443 17.549 19.000 -0.012 0.000 0.789 192 A HN 0.139 nan 8.150 nan 0.000 0.465 193 L N -0.602 120.634 121.223 0.021 0.000 2.109 193 L HA 0.112 4.452 4.340 0.001 0.000 0.207 193 L C 2.056 178.969 176.870 0.071 0.000 1.086 193 L CA 1.079 55.941 54.840 0.036 0.000 0.760 193 L CB -1.017 41.128 42.059 0.143 0.000 0.910 193 L HN 0.319 nan 8.230 nan 0.000 0.437 194 A N -0.673 122.243 122.820 0.160 0.000 2.262 194 A HA 0.458 4.779 4.320 0.001 0.000 0.275 194 A C 1.558 179.210 177.584 0.113 0.000 1.402 194 A CA 0.658 52.841 52.037 0.243 0.000 0.817 194 A CB -0.622 18.467 19.000 0.148 0.000 1.271 194 A HN 0.515 nan 8.150 nan 0.000 0.520 195 A N -2.721 120.175 122.820 0.127 0.000 4.453 195 A HA -0.387 3.934 4.320 0.001 0.000 0.327 195 A C 1.502 179.121 177.584 0.059 0.000 1.888 195 A CA 2.980 55.056 52.037 0.065 0.000 0.787 195 A CB -2.184 16.823 19.000 0.011 0.000 1.389 195 A HN 2.048 nan 8.150 nan 0.000 0.476 196 Q N 0.130 119.912 119.800 -0.031 0.000 2.592 196 Q HA -0.085 4.255 4.340 0.001 0.000 0.219 196 Q C 1.198 177.208 176.000 0.017 0.000 0.984 196 Q CA 2.606 58.383 55.803 -0.043 0.000 0.911 196 Q CB -0.847 27.814 28.738 -0.127 0.000 0.962 196 Q HN 0.862 nan 8.270 nan 0.000 0.532 197 Y N 1.389 121.723 120.300 0.056 0.000 2.130 197 Y HA -0.076 4.475 4.550 0.001 0.000 0.287 197 Y C 1.974 177.907 175.900 0.054 0.000 1.124 197 Y CA 1.489 59.617 58.100 0.047 0.000 1.118 197 Y CB -0.311 38.164 38.460 0.024 0.000 0.994 197 Y HN 0.251 nan 8.280 nan 0.000 0.497 198 E N -1.101 119.239 120.200 0.233 0.000 2.273 198 E HA -0.329 4.022 4.350 0.001 0.000 0.198 198 E C 1.814 178.493 176.600 0.132 0.000 1.002 198 E CA 1.413 57.897 56.400 0.140 0.000 0.828 198 E CB -0.330 29.434 29.700 0.107 0.000 0.747 198 E HN 0.534 nan 8.360 nan 0.000 0.491 199 H N 1.406 120.507 119.070 0.050 0.000 2.352 199 H HA -0.134 4.423 4.556 0.001 0.000 0.299 199 H C 1.149 176.493 175.328 0.027 0.000 1.097 199 H CA 2.248 58.311 56.048 0.025 0.000 1.311 199 H CB -0.014 29.751 29.762 0.005 0.000 1.377 199 H HN 0.135 nan 8.280 nan 0.000 0.504 200 D N -0.191 120.172 120.400 -0.062 0.000 2.162 200 D HA -0.073 4.568 4.640 0.001 0.000 0.205 200 D C 2.136 178.402 176.300 -0.057 0.000 0.964 200 D CA 0.798 54.727 54.000 -0.117 0.000 0.847 200 D CB -0.379 40.419 40.800 -0.003 0.000 0.988 200 D HN 0.276 nan 8.370 nan 0.000 0.480 201 L N 1.240 122.468 121.223 0.008 0.000 2.197 201 L HA -0.213 4.128 4.340 0.001 0.000 0.215 201 L C 1.532 178.393 176.870 -0.014 0.000 1.095 201 L CA 1.776 56.620 54.840 0.006 0.000 0.764 201 L CB -0.385 41.690 42.059 0.027 0.000 0.897 201 L HN 0.064 nan 8.230 nan 0.000 0.436 202 E N -1.313 118.871 120.200 -0.027 0.000 2.060 202 E HA -0.088 4.263 4.350 0.001 0.000 0.189 202 E C 1.958 178.529 176.600 -0.050 0.000 0.974 202 E CA 1.122 57.504 56.400 -0.029 0.000 0.808 202 E CB -0.157 29.531 29.700 -0.019 0.000 0.768 202 E HN 0.372 nan 8.360 nan 0.000 0.453 203 V N 1.126 120.984 119.914 -0.093 0.000 3.140 203 V HA -0.208 3.913 4.120 0.001 0.000 0.269 203 V C 1.715 177.774 176.094 -0.058 0.000 1.149 203 V CA 1.620 63.862 62.300 -0.095 0.000 1.162 203 V CB -0.751 30.979 31.823 -0.157 0.000 0.756 203 V HN 0.298 nan 8.190 nan 0.000 0.523 204 A N 0.374 123.168 122.820 -0.044 0.000 1.999 204 A HA 0.024 4.345 4.320 0.001 0.000 0.200 204 A C 2.113 179.685 177.584 -0.021 0.000 1.363 204 A CA 0.509 52.529 52.037 -0.029 0.000 0.844 204 A CB -0.072 18.914 19.000 -0.023 0.000 0.954 204 A HN 0.564 nan 8.150 nan 0.000 0.481 205 Q N 0.737 120.526 119.800 -0.019 0.000 2.515 205 Q HA -0.080 4.261 4.340 0.001 0.000 0.212 205 Q C 1.319 177.311 176.000 -0.013 0.000 0.970 205 Q CA 1.700 57.495 55.803 -0.014 0.000 0.941 205 Q CB -0.568 28.163 28.738 -0.011 0.000 0.998 205 Q HN 0.613 nan 8.270 nan 0.000 0.518 206 T N -2.747 111.797 114.554 -0.016 0.000 3.045 206 T HA 0.047 4.398 4.350 0.001 0.000 0.239 206 T C 0.950 175.642 174.700 -0.013 0.000 1.008 206 T CA 0.430 62.522 62.100 -0.014 0.000 1.143 206 T CB -0.503 68.355 68.868 -0.017 0.000 0.894 206 T HN 0.139 nan 8.240 nan 0.000 0.451 207 T N 3.787 118.332 114.554 -0.016 0.000 2.765 207 T HA 0.565 4.915 4.350 0.001 0.000 0.284 207 T C 0.630 175.324 174.700 -0.010 0.000 0.946 207 T CA -0.109 61.983 62.100 -0.014 0.000 1.185 207 T CB 0.091 68.949 68.868 -0.016 0.000 0.887 207 T HN 0.676 nan 8.240 nan 0.000 0.532 208 A N 4.746 127.561 122.820 -0.008 0.000 2.475 208 A HA 0.395 4.716 4.320 0.001 0.000 0.239 208 A C 0.379 177.960 177.584 -0.005 0.000 1.087 208 A CA -0.377 51.656 52.037 -0.006 0.000 0.779 208 A CB 0.131 19.128 19.000 -0.004 0.000 1.036 208 A HN 0.737 nan 8.150 nan 0.000 0.506 209 L N 1.249 122.469 121.223 -0.005 0.000 2.309 209 L HA 0.335 4.676 4.340 0.001 0.000 0.282 209 L C -2.015 174.854 176.870 -0.002 0.000 1.036 209 L CA -1.353 53.484 54.840 -0.004 0.000 0.806 209 L CB 0.758 42.813 42.059 -0.007 0.000 1.220 209 L HN 0.491 nan 8.230 nan 0.000 0.429 210 P HA -0.015 nan 4.420 nan 0.000 0.252 210 P C -0.544 176.756 177.300 0.000 0.000 1.183 210 P CA -0.132 62.972 63.100 0.007 0.000 0.973 210 P CB -0.109 31.601 31.700 0.017 0.000 0.990 211 D N 3.003 123.402 120.400 -0.002 0.000 2.385 211 D HA -0.060 4.581 4.640 0.001 0.000 0.260 211 D C 0.198 176.492 176.300 -0.010 0.000 1.326 211 D CA 0.085 54.081 54.000 -0.007 0.000 1.023 211 D CB 0.599 41.395 40.800 -0.006 0.000 1.083 211 D HN 0.423 nan 8.370 nan 0.000 0.517 212 E N 0.996 121.186 120.200 -0.016 0.000 2.473 212 E HA 0.017 4.368 4.350 0.001 0.000 0.204 212 E C 0.076 176.656 176.600 -0.033 0.000 0.994 212 E CA -0.364 56.020 56.400 -0.026 0.000 0.945 212 E CB 0.625 30.304 29.700 -0.035 0.000 0.990 212 E HN 0.462 nan 8.360 nan 0.000 0.493 213 D N 0.000 120.383 120.400 -0.028 0.000 6.856 213 D HA 0.000 4.641 4.640 0.001 0.000 0.175 213 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 213 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683