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 1k5g_1_A 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 0.000 175.905 176.000 -0.158 0.000 1.003 8 Q CA 0.000 55.736 55.803 -0.112 0.000 1.022 8 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 9 V N 3.595 123.366 119.914 -0.239 0.000 2.509 9 V HA 0.504 4.636 4.120 0.019 0.000 0.284 9 V C 0.027 175.776 176.094 -0.575 0.000 1.047 9 V CA -0.263 61.806 62.300 -0.385 0.000 0.952 9 V CB 1.731 33.287 31.823 -0.445 0.000 0.988 9 V HN 0.657 nan 8.190 nan 0.000 0.469 10 Q N 3.203 122.681 119.800 -0.537 0.000 2.333 10 Q HA 0.599 4.951 4.340 0.019 0.000 0.267 10 Q C -1.733 174.027 176.000 -0.400 0.000 1.012 10 Q CA -0.466 55.086 55.803 -0.417 0.000 0.824 10 Q CB 2.322 30.981 28.738 -0.130 0.000 1.290 10 Q HN 0.620 nan 8.270 nan 0.000 0.449 11 F N 1.293 121.299 119.950 0.092 0.000 2.507 11 F HA 0.363 4.901 4.527 0.019 0.000 0.325 11 F C 0.071 176.042 175.800 0.285 0.000 1.116 11 F CA -1.065 57.051 58.000 0.193 0.000 0.930 11 F CB 1.489 40.657 39.000 0.282 0.000 1.146 11 F HN 0.237 nan 8.300 nan 0.000 0.447 12 K N 4.313 124.951 120.400 0.398 0.000 2.263 12 K HA 0.480 4.812 4.320 0.019 0.000 0.282 12 K C -1.328 175.399 176.600 0.211 0.000 1.089 12 K CA -0.611 55.822 56.287 0.243 0.000 0.907 12 K CB 0.471 32.975 32.500 0.007 0.000 1.148 12 K HN 0.593 nan 8.250 nan 0.000 0.470 13 L N 5.356 126.762 121.223 0.305 0.000 2.282 13 L HA 0.364 4.716 4.340 0.019 0.000 0.288 13 L C -1.271 175.714 176.870 0.192 0.000 1.033 13 L CA -0.444 54.529 54.840 0.220 0.000 0.807 13 L CB 1.570 43.758 42.059 0.216 0.000 1.209 13 L HN 0.294 nan 8.230 nan 0.000 0.423 14 V N 6.471 126.460 119.914 0.124 0.000 2.364 14 V HA 0.308 4.440 4.120 0.019 0.000 0.272 14 V C -0.064 176.105 176.094 0.125 0.000 1.036 14 V CA -0.469 61.927 62.300 0.159 0.000 0.880 14 V CB 1.082 33.022 31.823 0.195 0.000 0.991 14 V HN 0.712 nan 8.190 nan 0.000 0.460 15 L N 7.382 128.680 121.223 0.126 0.000 2.264 15 L HA 0.737 5.089 4.340 0.019 0.000 0.289 15 L C -0.398 176.457 176.870 -0.024 0.000 1.044 15 L CA 0.417 55.285 54.840 0.047 0.000 0.807 15 L CB 1.417 43.535 42.059 0.099 0.000 1.192 15 L HN 0.458 nan 8.230 nan 0.000 0.425 16 V N 4.630 124.470 119.914 -0.123 0.000 3.130 16 V HA 1.048 5.180 4.120 0.019 0.000 0.310 16 V C -0.137 175.587 176.094 -0.616 0.000 1.158 16 V CA 0.313 62.399 62.300 -0.356 0.000 1.029 16 V CB 2.102 33.793 31.823 -0.221 0.000 1.057 16 V HN 1.082 nan 8.190 nan 0.000 0.436 17 G N 2.300 110.358 108.800 -1.236 0.000 2.353 17 G HA2 0.247 4.218 3.960 0.019 0.000 0.308 17 G HA3 0.247 4.218 3.960 0.019 0.000 0.308 17 G C -1.725 172.919 174.900 -0.426 0.000 1.418 17 G CA -0.706 43.784 45.100 -1.017 0.000 0.966 17 G HN 0.746 nan 8.290 nan 0.000 0.638 18 D N -0.196 120.315 120.400 0.184 0.000 2.449 18 D HA 0.455 5.106 4.640 0.019 0.000 0.236 18 D C 1.276 177.670 176.300 0.157 0.000 1.149 18 D CA 1.515 55.731 54.000 0.361 0.000 0.878 18 D CB 0.799 41.822 40.800 0.372 0.000 1.198 18 D HN 0.731 nan 8.370 nan 0.000 0.446 19 G N -0.021 108.884 108.800 0.174 0.000 2.491 19 G HA2 0.415 4.387 3.960 0.019 0.000 0.242 19 G HA3 0.415 4.387 3.960 0.019 0.000 0.242 19 G C 0.899 175.822 174.900 0.038 0.000 1.266 19 G CA -0.126 45.054 45.100 0.134 0.000 0.844 19 G HN 0.854 nan 8.290 nan 0.000 0.571 20 G N 0.431 109.182 108.800 -0.081 0.000 2.176 20 G HA2 -0.218 3.754 3.960 0.019 0.000 0.252 20 G HA3 -0.218 3.754 3.960 0.019 0.000 0.252 20 G C 1.004 175.758 174.900 -0.243 0.000 1.024 20 G CA 1.416 46.229 45.100 -0.478 0.000 0.755 20 G HN 1.638 nan 8.290 nan 0.000 0.507 21 T N -4.294 110.199 114.554 -0.102 0.000 3.042 21 T HA 0.491 4.853 4.350 0.019 0.000 0.245 21 T C 1.997 176.664 174.700 -0.054 0.000 1.029 21 T CA 1.701 63.765 62.100 -0.061 0.000 1.120 21 T CB 0.714 69.572 68.868 -0.016 0.000 0.917 21 T HN 1.870 nan 8.240 nan 0.000 0.467 22 G N 0.632 109.419 108.800 -0.021 0.000 3.288 22 G HA2 -0.066 3.905 3.960 0.019 0.000 0.219 22 G HA3 -0.066 3.905 3.960 0.019 0.000 0.219 22 G C 0.825 175.790 174.900 0.109 0.000 0.944 22 G CA 0.198 45.325 45.100 0.044 0.000 0.854 22 G HN 0.379 nan 8.290 nan 0.000 0.632 23 K N 0.694 121.133 120.400 0.065 0.000 2.015 23 K HA -0.207 4.125 4.320 0.019 0.000 0.220 23 K C 2.791 179.517 176.600 0.210 0.000 1.055 23 K CA 2.662 59.018 56.287 0.114 0.000 0.951 23 K CB -0.495 32.034 32.500 0.047 0.000 0.725 23 K HN 0.485 nan 8.250 nan 0.000 0.449 24 T N -0.529 114.117 114.554 0.154 0.000 2.674 24 T HA -0.139 4.223 4.350 0.019 0.000 0.265 24 T C 2.096 176.869 174.700 0.121 0.000 1.039 24 T CA 1.869 64.050 62.100 0.135 0.000 1.150 24 T CB -0.990 67.942 68.868 0.107 0.000 0.864 24 T HN 0.155 nan 8.240 nan 0.000 0.427 25 T N 1.978 116.602 114.554 0.118 0.000 2.620 25 T HA -0.156 4.205 4.350 0.019 0.000 0.267 25 T C 1.400 176.224 174.700 0.207 0.000 1.044 25 T CA 1.773 63.934 62.100 0.101 0.000 1.161 25 T CB -0.775 68.159 68.868 0.111 0.000 0.862 25 T HN 0.378 nan 8.240 nan 0.000 0.438 26 F N 1.908 121.942 119.950 0.140 0.000 2.046 26 F HA -0.172 4.367 4.527 0.020 0.000 0.297 26 F C 2.360 178.330 175.800 0.283 0.000 1.123 26 F CA 1.067 59.204 58.000 0.229 0.000 1.199 26 F CB -0.887 38.227 39.000 0.190 0.000 0.972 26 F HN -0.068 nan 8.300 nan 0.000 0.474 27 V N 0.519 120.549 119.914 0.194 0.000 2.332 27 V HA -0.341 3.790 4.120 0.019 0.000 0.248 27 V C 2.422 178.485 176.094 -0.052 0.000 1.055 27 V CA 2.297 64.630 62.300 0.055 0.000 1.038 27 V CB -0.853 31.064 31.823 0.156 0.000 0.651 27 V HN 0.273 nan 8.190 nan 0.000 0.450 28 K N 0.856 121.221 120.400 -0.059 0.000 1.969 28 K HA -0.241 4.091 4.320 0.019 0.000 0.216 28 K C 2.292 178.850 176.600 -0.069 0.000 1.048 28 K CA 2.234 58.456 56.287 -0.109 0.000 0.948 28 K CB -0.580 31.870 32.500 -0.083 0.000 0.726 28 K HN 0.345 nan 8.250 nan 0.000 0.442 29 R N -0.609 119.875 120.500 -0.025 0.000 2.140 29 R HA -0.242 4.110 4.340 0.019 0.000 0.250 29 R C 1.933 178.183 176.300 -0.085 0.000 1.150 29 R CA 2.307 58.381 56.100 -0.043 0.000 0.966 29 R CB -0.699 29.597 30.300 -0.008 0.000 0.869 29 R HN 0.463 nan 8.270 nan 0.000 0.445 30 H N -1.023 117.972 119.070 -0.124 0.000 2.561 30 H HA -0.019 4.549 4.556 0.019 0.000 0.278 30 H C 0.316 175.542 175.328 -0.170 0.000 1.014 30 H CA 1.379 57.349 56.048 -0.131 0.000 1.211 30 H CB 0.320 29.914 29.762 -0.281 0.000 1.365 30 H HN 0.308 nan 8.280 nan 0.000 0.594 31 L N -4.360 116.824 121.223 -0.066 0.000 3.298 31 L HA 0.440 4.792 4.340 0.019 0.000 0.296 31 L C 0.685 177.502 176.870 -0.089 0.000 1.237 31 L CA -0.006 54.775 54.840 -0.098 0.000 1.038 31 L CB 0.191 42.185 42.059 -0.109 0.000 1.423 31 L HN -0.134 nan 8.230 nan 0.000 0.605 32 T N -1.504 113.000 114.554 -0.083 0.000 3.151 32 T HA 0.433 4.795 4.350 0.019 0.000 0.257 32 T C 1.295 175.954 174.700 -0.069 0.000 0.872 32 T CA 0.523 62.581 62.100 -0.071 0.000 0.873 32 T CB 0.902 69.730 68.868 -0.067 0.000 1.272 32 T HN 0.384 nan 8.240 nan 0.000 0.543 33 G N 2.685 111.436 108.800 -0.082 0.000 2.225 33 G HA2 -0.263 3.708 3.960 0.019 0.000 0.254 33 G HA3 -0.263 3.708 3.960 0.019 0.000 0.254 33 G C -0.015 174.846 174.900 -0.065 0.000 0.988 33 G CA 0.375 45.416 45.100 -0.098 0.000 0.625 33 G HN 0.732 nan 8.290 nan 0.000 0.527 34 E N -0.178 119.999 120.200 -0.038 0.000 2.383 34 E HA 0.480 4.842 4.350 0.019 0.000 0.264 34 E C -0.350 176.284 176.600 0.058 0.000 1.050 34 E CA -0.750 55.648 56.400 -0.002 0.000 0.896 34 E CB 0.796 30.480 29.700 -0.027 0.000 0.982 34 E HN 0.406 nan 8.360 nan 0.000 0.424 35 F N 2.493 122.407 119.950 -0.060 0.000 2.309 35 F HA 0.218 4.757 4.527 0.019 0.000 0.366 35 F C -0.275 175.513 175.800 -0.019 0.000 1.104 35 F CA -1.449 56.525 58.000 -0.043 0.000 1.179 35 F CB 0.469 39.441 39.000 -0.046 0.000 1.437 35 F HN 0.481 nan 8.300 nan 0.000 0.528 36 E N 4.896 124.830 120.200 -0.444 0.000 2.341 36 E HA -0.024 4.338 4.350 0.019 0.000 0.256 36 E C 0.758 176.922 176.600 -0.727 0.000 1.125 36 E CA 0.304 56.450 56.400 -0.422 0.000 0.939 36 E CB 0.382 29.950 29.700 -0.220 0.000 0.991 36 E HN 0.759 nan 8.360 nan 0.000 0.458 37 K N 3.024 123.065 120.400 -0.598 0.000 2.400 37 K HA 0.112 4.444 4.320 0.019 0.000 0.194 37 K C 0.210 176.703 176.600 -0.177 0.000 1.033 37 K CA 0.057 56.066 56.287 -0.464 0.000 1.021 37 K CB 0.316 32.697 32.500 -0.199 0.000 0.808 37 K HN 0.016 nan 8.250 nan 0.000 0.505 38 K N 1.811 122.135 120.400 -0.126 0.000 2.258 38 K HA 0.051 4.383 4.320 0.019 0.000 0.284 38 K C -0.990 175.639 176.600 0.049 0.000 1.051 38 K CA -0.622 55.649 56.287 -0.027 0.000 0.923 38 K CB 0.580 33.059 32.500 -0.036 0.000 1.046 38 K HN 0.046 nan 8.250 nan 0.000 0.474 39 Y N 3.487 123.754 120.300 -0.056 0.000 2.556 39 Y HA 0.184 4.742 4.550 0.013 0.000 0.352 39 Y C -0.744 175.142 175.900 -0.023 0.000 1.006 39 Y CA -0.893 57.186 58.100 -0.035 0.000 1.277 39 Y CB 0.333 38.784 38.460 -0.014 0.000 1.136 39 Y HN 0.152 nan 8.280 nan 0.000 0.523 40 V N 7.183 127.064 119.914 -0.055 0.000 2.325 40 V HA 0.497 4.629 4.120 0.019 0.000 0.280 40 V C 0.133 176.114 176.094 -0.188 0.000 1.016 40 V CA -0.973 61.197 62.300 -0.216 0.000 0.818 40 V CB 0.561 32.328 31.823 -0.092 0.000 1.019 40 V HN 1.008 nan 8.190 nan 0.000 0.434 41 A N 3.823 126.410 122.820 -0.390 0.000 2.598 41 A HA 0.175 4.507 4.320 0.019 0.000 0.239 41 A C 0.815 178.378 177.584 -0.036 0.000 1.032 41 A CA 0.597 52.541 52.037 -0.155 0.000 0.760 41 A CB -0.161 18.730 19.000 -0.181 0.000 0.946 41 A HN 0.754 nan 8.150 nan 0.000 0.512 42 T N 5.028 119.601 114.554 0.033 0.000 2.992 42 T HA 0.334 4.695 4.350 0.019 0.000 0.299 42 T C 0.116 174.825 174.700 0.014 0.000 1.027 42 T CA -0.117 62.000 62.100 0.027 0.000 1.001 42 T CB -0.630 68.266 68.868 0.046 0.000 1.005 42 T HN 0.401 nan 8.240 nan 0.000 0.599 43 L N 3.738 124.961 121.223 0.001 0.000 2.534 43 L HA 0.353 4.705 4.340 0.019 0.000 0.271 43 L C 1.522 178.399 176.870 0.012 0.000 1.178 43 L CA 1.314 56.159 54.840 0.009 0.000 0.907 43 L CB -0.660 41.399 42.059 -0.001 0.000 1.164 43 L HN 0.879 nan 8.230 nan 0.000 0.482 44 G N 2.844 111.673 108.800 0.047 0.000 2.687 44 G HA2 -0.246 3.726 3.960 0.019 0.000 0.303 44 G HA3 -0.246 3.726 3.960 0.019 0.000 0.303 44 G C -0.180 174.718 174.900 -0.003 0.000 1.209 44 G CA 0.131 45.283 45.100 0.087 0.000 0.968 44 G HN 0.945 nan 8.290 nan 0.000 0.549 45 V N 1.007 120.866 119.914 -0.092 0.000 2.817 45 V HA 0.659 4.791 4.120 0.019 0.000 0.303 45 V C -1.326 174.606 176.094 -0.270 0.000 1.151 45 V CA -0.271 61.866 62.300 -0.272 0.000 0.929 45 V CB 1.811 33.322 31.823 -0.521 0.000 1.030 45 V HN 0.788 nan 8.190 nan 0.000 0.427 46 E N 4.438 124.463 120.200 -0.291 0.000 2.145 46 E HA 0.509 4.871 4.350 0.019 0.000 0.270 46 E C -1.155 175.084 176.600 -0.602 0.000 0.906 46 E CA -0.630 55.519 56.400 -0.418 0.000 0.761 46 E CB 2.333 31.822 29.700 -0.351 0.000 1.116 46 E HN 0.547 nan 8.360 nan 0.000 0.408 47 V N 5.307 124.827 119.914 -0.656 0.000 2.353 47 V HA 0.110 4.241 4.120 0.019 0.000 0.264 47 V C -0.223 175.589 176.094 -0.469 0.000 1.049 47 V CA -0.390 61.544 62.300 -0.611 0.000 0.896 47 V CB 0.084 31.459 31.823 -0.747 0.000 1.025 47 V HN 0.590 nan 8.190 nan 0.000 0.475 48 H N 6.582 125.618 119.070 -0.057 0.000 2.476 48 H HA 0.438 5.005 4.556 0.019 0.000 0.328 48 H C -2.510 172.839 175.328 0.035 0.000 1.073 48 H CA -2.135 53.906 56.048 -0.013 0.000 1.229 48 H CB 2.350 32.117 29.762 0.007 0.000 1.432 48 H HN 0.405 nan 8.280 nan 0.000 0.477 49 P HA 0.340 nan 4.420 nan 0.000 0.298 49 P C -0.712 176.595 177.300 0.012 0.000 1.314 49 P CA -0.591 62.563 63.100 0.090 0.000 0.854 49 P CB 1.838 33.567 31.700 0.048 0.000 1.019 50 L N 3.402 124.614 121.223 -0.018 0.000 2.362 50 L HA 0.599 4.950 4.340 0.019 0.000 0.275 50 L C 0.338 177.024 176.870 -0.306 0.000 0.998 50 L CA -1.272 53.424 54.840 -0.240 0.000 0.820 50 L CB 2.260 44.076 42.059 -0.404 0.000 1.270 50 L HN 0.195 nan 8.230 nan 0.000 0.415 51 V N -0.951 118.699 119.914 -0.441 0.000 2.667 51 V HA 0.674 4.806 4.120 0.019 0.000 0.308 51 V C -0.909 174.842 176.094 -0.571 0.000 1.048 51 V CA -0.621 61.458 62.300 -0.368 0.000 0.928 51 V CB 1.867 33.553 31.823 -0.227 0.000 1.004 51 V HN 0.470 nan 8.190 nan 0.000 0.444 52 F N 0.814 120.706 119.950 -0.097 0.000 2.588 52 F HA 0.676 5.214 4.527 0.019 0.000 0.310 52 F C -0.181 175.591 175.800 -0.047 0.000 1.082 52 F CA -0.582 57.429 58.000 0.018 0.000 0.929 52 F CB 2.141 41.267 39.000 0.210 0.000 1.254 52 F HN 0.616 nan 8.300 nan 0.000 0.455 53 H N -0.269 119.029 119.070 0.379 0.000 2.459 53 H HA 0.592 5.160 4.556 0.019 0.000 0.332 53 H C 0.029 175.534 175.328 0.294 0.000 1.094 53 H CA -0.468 55.730 56.048 0.251 0.000 1.224 53 H CB 1.634 31.488 29.762 0.153 0.000 1.449 53 H HN 0.657 nan 8.280 nan 0.000 0.484 54 T N -0.824 113.878 114.554 0.247 0.000 2.883 54 T HA 0.137 4.499 4.350 0.019 0.000 0.284 54 T C 1.129 175.891 174.700 0.103 0.000 1.041 54 T CA -1.016 61.172 62.100 0.147 0.000 1.007 54 T CB 1.083 69.985 68.868 0.057 0.000 1.220 54 T HN 0.704 nan 8.240 nan 0.000 0.552 55 N N 0.072 118.803 118.700 0.051 0.000 2.573 55 N HA -0.070 4.681 4.740 0.019 0.000 0.187 55 N C 0.884 176.414 175.510 0.032 0.000 1.107 55 N CA 0.229 53.303 53.050 0.040 0.000 0.918 55 N CB -0.080 38.416 38.487 0.016 0.000 0.966 55 N HN 0.573 nan 8.380 nan 0.000 0.448 56 R N 0.182 120.701 120.500 0.031 0.000 2.652 56 R HA 0.305 4.657 4.340 0.019 0.000 0.372 56 R C 0.203 176.519 176.300 0.026 0.000 1.104 56 R CA 0.198 56.312 56.100 0.023 0.000 1.072 56 R CB 0.749 31.058 30.300 0.014 0.000 1.367 56 R HN 0.297 nan 8.270 nan 0.000 0.577 57 G N 1.815 110.641 108.800 0.043 0.000 2.661 57 G HA2 -0.164 3.807 3.960 0.019 0.000 0.685 57 G HA3 -0.164 3.807 3.960 0.019 0.000 0.685 57 G C -3.040 171.858 174.900 -0.003 0.000 1.298 57 G CA -1.197 43.922 45.100 0.032 0.000 0.855 57 G HN 0.003 nan 8.290 nan 0.000 0.560 58 P HA 0.596 nan 4.420 nan 0.000 0.290 58 P C -0.001 177.169 177.300 -0.216 0.000 1.276 58 P CA -0.353 62.569 63.100 -0.297 0.000 0.808 58 P CB 1.118 32.513 31.700 -0.508 0.000 0.966 59 I N -0.712 119.740 120.570 -0.196 0.000 2.740 59 I HA 0.667 4.849 4.170 0.019 0.000 0.303 59 I C -0.626 175.327 176.117 -0.274 0.000 1.044 59 I CA -1.424 59.726 61.300 -0.250 0.000 1.064 59 I CB 2.885 40.776 38.000 -0.181 0.000 1.249 59 I HN 0.162 nan 8.210 nan 0.000 0.433 60 K N 4.642 124.831 120.400 -0.351 0.000 2.450 60 K HA 0.509 4.840 4.320 0.019 0.000 0.257 60 K C -1.913 174.611 176.600 -0.127 0.000 0.953 60 K CA -0.436 55.722 56.287 -0.215 0.000 0.844 60 K CB 1.309 33.721 32.500 -0.147 0.000 1.103 60 K HN 0.610 nan 8.250 nan 0.000 0.429 61 F N 3.071 123.134 119.950 0.188 0.000 2.411 61 F HA 0.265 4.804 4.527 0.021 0.000 0.355 61 F C 0.683 176.631 175.800 0.246 0.000 1.117 61 F CA -0.840 57.357 58.000 0.328 0.000 1.139 61 F CB 1.034 40.318 39.000 0.474 0.000 1.120 61 F HN 0.438 nan 8.300 nan 0.000 0.493 62 N N 3.802 122.797 118.700 0.491 0.000 2.918 62 N HA 0.112 4.864 4.740 0.019 0.000 0.247 62 N C -0.724 175.104 175.510 0.531 0.000 1.117 62 N CA -0.107 53.192 53.050 0.416 0.000 1.005 62 N CB 1.069 39.806 38.487 0.418 0.000 1.297 62 N HN 0.226 nan 8.380 nan 0.000 0.513 63 V N 2.267 122.449 119.914 0.446 0.000 2.420 63 V HA -0.098 4.033 4.120 0.019 0.000 0.274 63 V C 0.096 176.431 176.094 0.402 0.000 1.003 63 V CA -0.121 62.438 62.300 0.433 0.000 1.092 63 V CB -0.489 31.571 31.823 0.396 0.000 1.002 63 V HN 0.451 nan 8.190 nan 0.000 0.473 64 W N 3.957 125.319 121.300 0.103 0.000 2.365 64 W HA 0.279 4.949 4.660 0.018 0.000 0.371 64 W C 0.588 177.081 176.519 -0.044 0.000 1.006 64 W CA -1.037 56.309 57.345 0.002 0.000 1.528 64 W CB 0.077 29.536 29.460 -0.002 0.000 1.497 64 W HN 0.515 nan 8.180 nan 0.000 0.367 65 D N 2.625 123.084 120.400 0.098 0.000 2.371 65 D HA 0.052 4.704 4.640 0.019 0.000 0.256 65 D C 0.465 176.714 176.300 -0.084 0.000 1.193 65 D CA 0.469 54.507 54.000 0.063 0.000 0.881 65 D CB 0.990 41.877 40.800 0.144 0.000 1.143 65 D HN 0.312 nan 8.370 nan 0.000 0.473 66 T N 0.226 114.714 114.554 -0.110 0.000 2.937 66 T HA 0.722 5.083 4.350 0.019 0.000 0.283 66 T C -0.213 174.436 174.700 -0.085 0.000 1.012 66 T CA -1.000 60.970 62.100 -0.215 0.000 0.997 66 T CB 1.536 70.270 68.868 -0.223 0.000 1.136 66 T HN 0.321 nan 8.240 nan 0.000 0.551 67 A N 0.225 123.033 122.820 -0.020 0.000 2.276 67 A HA 0.637 4.969 4.320 0.019 0.000 0.300 67 A C 1.296 178.945 177.584 0.108 0.000 1.235 67 A CA -0.421 51.651 52.037 0.058 0.000 0.867 67 A CB -0.023 19.029 19.000 0.088 0.000 1.137 67 A HN 1.223 nan 8.150 nan 0.000 0.527 68 G N 1.053 109.915 108.800 0.103 0.000 2.990 68 G HA2 0.164 4.136 3.960 0.019 0.000 0.206 68 G HA3 0.164 4.136 3.960 0.019 0.000 0.206 68 G C 0.803 175.856 174.900 0.256 0.000 1.169 68 G CA 0.386 45.602 45.100 0.193 0.000 0.819 68 G HN 0.697 nan 8.290 nan 0.000 0.517 69 Q N 0.170 120.076 119.800 0.176 0.000 2.387 69 Q HA 0.126 4.478 4.340 0.019 0.000 0.208 69 Q C 0.841 176.869 176.000 0.046 0.000 0.935 69 Q CA 0.028 55.895 55.803 0.107 0.000 0.891 69 Q CB 0.151 28.938 28.738 0.081 0.000 1.007 69 Q HN 0.537 nan 8.270 nan 0.000 0.548 70 E N 2.159 122.411 120.200 0.087 0.000 3.072 70 E HA -0.119 4.243 4.350 0.019 0.000 0.241 70 E C -0.616 175.918 176.600 -0.111 0.000 0.962 70 E CA 0.364 56.791 56.400 0.045 0.000 0.955 70 E CB 0.094 29.882 29.700 0.147 0.000 0.899 70 E HN 0.075 nan 8.360 nan 0.000 0.547 71 K N 3.008 123.284 120.400 -0.206 0.000 2.485 71 K HA -0.002 4.330 4.320 0.019 0.000 0.277 71 K C -0.202 176.184 176.600 -0.357 0.000 0.990 71 K CA -0.083 55.941 56.287 -0.438 0.000 0.994 71 K CB 0.265 32.656 32.500 -0.181 0.000 0.906 71 K HN 0.245 nan 8.250 nan 0.000 0.488 72 F N 0.904 120.796 119.950 -0.097 0.000 2.563 72 F HA 0.340 4.877 4.527 0.017 0.000 0.363 72 F C 1.277 177.083 175.800 0.010 0.000 1.123 72 F CA -0.052 57.924 58.000 -0.040 0.000 1.307 72 F CB 0.140 39.025 39.000 -0.191 0.000 1.115 72 F HN 0.618 nan 8.300 nan 0.000 0.592 73 G N 0.626 109.573 108.800 0.245 0.000 2.317 73 G HA2 0.381 4.353 3.960 0.019 0.000 0.293 73 G HA3 0.381 4.353 3.960 0.019 0.000 0.293 73 G C 0.433 175.409 174.900 0.127 0.000 1.287 73 G CA -0.363 44.827 45.100 0.150 0.000 0.850 73 G HN 0.864 nan 8.290 nan 0.000 0.515 74 G N -0.553 108.292 108.800 0.075 0.000 2.471 74 G HA2 0.049 4.021 3.960 0.019 0.000 0.219 74 G HA3 0.049 4.021 3.960 0.019 0.000 0.219 74 G C 1.686 176.586 174.900 -0.000 0.000 1.125 74 G CA 0.962 46.092 45.100 0.050 0.000 0.775 74 G HN 0.518 nan 8.290 nan 0.000 0.548 75 L N -0.681 120.533 121.223 -0.015 0.000 2.450 75 L HA 0.052 4.403 4.340 0.019 0.000 0.224 75 L C 2.836 179.602 176.870 -0.173 0.000 1.149 75 L CA 0.539 55.339 54.840 -0.067 0.000 0.816 75 L CB -0.083 41.950 42.059 -0.043 0.000 0.932 75 L HN 0.181 nan 8.230 nan 0.000 0.449 76 R N -0.858 119.536 120.500 -0.176 0.000 2.265 76 R HA -0.042 4.309 4.340 0.019 0.000 0.194 76 R C 1.467 177.426 176.300 -0.567 0.000 0.931 76 R CA 0.027 55.853 56.100 -0.456 0.000 1.032 76 R CB 0.197 30.356 30.300 -0.234 0.000 0.980 76 R HN 0.167 nan 8.270 nan 0.000 0.497 77 D N 0.168 120.448 120.400 -0.201 0.000 2.242 77 D HA -0.231 4.421 4.640 0.019 0.000 0.190 77 D C 1.730 177.944 176.300 -0.143 0.000 1.012 77 D CA 1.861 55.822 54.000 -0.065 0.000 0.875 77 D CB -0.558 40.245 40.800 0.004 0.000 0.922 77 D HN 0.420 nan 8.370 nan 0.000 0.448 78 G N -0.325 108.350 108.800 -0.208 0.000 2.556 78 G HA2 -0.341 3.631 3.960 0.019 0.000 0.220 78 G HA3 -0.341 3.631 3.960 0.019 0.000 0.220 78 G C 1.317 176.224 174.900 0.011 0.000 1.156 78 G CA 1.402 46.450 45.100 -0.086 0.000 0.766 78 G HN 0.273 nan 8.290 nan 0.000 0.583 79 Y N 0.033 120.269 120.300 -0.106 0.000 2.114 79 Y HA -0.062 4.498 4.550 0.017 0.000 0.284 79 Y C 2.723 178.472 175.900 -0.251 0.000 1.143 79 Y CA 0.620 58.643 58.100 -0.129 0.000 1.135 79 Y CB -1.428 36.939 38.460 -0.155 0.000 0.980 79 Y HN 0.392 nan 8.280 nan 0.000 0.499 80 Y N -0.369 119.994 120.300 0.105 0.000 2.128 80 Y HA -0.170 4.390 4.550 0.018 0.000 0.284 80 Y C 1.474 177.333 175.900 -0.069 0.000 1.154 80 Y CA -0.355 57.754 58.100 0.015 0.000 1.149 80 Y CB -0.314 38.179 38.460 0.055 0.000 0.976 80 Y HN -0.071 nan 8.280 nan 0.000 0.505 81 I N 2.138 122.756 120.570 0.081 0.000 3.115 81 I HA -0.338 3.844 4.170 0.019 0.000 0.315 81 I C 1.174 177.259 176.117 -0.054 0.000 1.211 81 I CA 1.024 62.332 61.300 0.014 0.000 1.453 81 I CB 0.101 38.102 38.000 0.002 0.000 1.307 81 I HN 0.578 nan 8.210 nan 0.000 0.568 82 Q N 1.551 121.340 119.800 -0.019 0.000 2.363 82 Q HA -0.283 4.068 4.340 0.019 0.000 0.253 82 Q C 0.432 176.407 176.000 -0.042 0.000 1.031 82 Q CA 0.882 56.673 55.803 -0.020 0.000 1.048 82 Q CB -0.883 27.850 28.738 -0.009 0.000 1.545 82 Q HN 0.748 nan 8.270 nan 0.000 0.546 83 A N 0.243 123.028 122.820 -0.058 0.000 2.366 83 A HA 0.167 4.499 4.320 0.019 0.000 0.250 83 A C 0.799 178.395 177.584 0.020 0.000 1.099 83 A CA 0.460 52.464 52.037 -0.054 0.000 0.794 83 A CB 0.377 19.360 19.000 -0.027 0.000 1.056 83 A HN 0.423 nan 8.150 nan 0.000 0.499 84 Q N -1.568 118.268 119.800 0.060 0.000 2.081 84 Q HA 0.299 4.650 4.340 0.019 0.000 0.220 84 Q C -0.592 175.438 176.000 0.049 0.000 0.775 84 Q CA 0.341 56.185 55.803 0.068 0.000 0.983 84 Q CB 0.763 29.578 28.738 0.129 0.000 1.188 84 Q HN 1.009 nan 8.270 nan 0.000 0.458 85 C N -3.071 116.268 119.300 0.065 0.000 3.056 85 C HA 0.933 5.404 4.460 0.019 0.000 0.336 85 C C -1.491 173.535 174.990 0.060 0.000 1.356 85 C CA -0.648 58.408 59.018 0.063 0.000 1.216 85 C CB 0.915 28.696 27.740 0.068 0.000 1.391 85 C HN 0.258 nan 8.230 nan 0.000 0.445 86 A N 0.106 122.952 122.820 0.043 0.000 2.567 86 A HA 0.862 5.193 4.320 0.019 0.000 0.291 86 A C -1.893 175.683 177.584 -0.014 0.000 1.048 86 A CA -0.489 51.566 52.037 0.030 0.000 0.661 86 A CB 0.646 19.675 19.000 0.049 0.000 1.288 86 A HN 1.484 nan 8.150 nan 0.000 0.424 87 I N 1.034 121.580 120.570 -0.039 0.000 2.499 87 I HA 0.430 4.611 4.170 0.019 0.000 0.288 87 I C -0.976 175.100 176.117 -0.069 0.000 1.048 87 I CA -0.319 60.921 61.300 -0.100 0.000 1.062 87 I CB 1.882 39.756 38.000 -0.210 0.000 1.238 87 I HN 0.510 nan 8.210 nan 0.000 0.426 88 I N 6.202 126.755 120.570 -0.028 0.000 2.359 88 I HA 0.473 4.655 4.170 0.019 0.000 0.294 88 I C -0.292 175.825 176.117 0.000 0.000 0.987 88 I CA -0.387 60.916 61.300 0.006 0.000 1.225 88 I CB 1.817 39.901 38.000 0.140 0.000 1.366 88 I HN 0.529 nan 8.210 nan 0.000 0.466 89 M N 7.690 127.263 119.600 -0.044 0.000 2.535 89 M HA 0.636 5.128 4.480 0.019 0.000 0.314 89 M C -1.633 174.747 176.300 0.132 0.000 1.153 89 M CA -0.550 54.728 55.300 -0.035 0.000 0.924 89 M CB 2.094 34.598 32.600 -0.160 0.000 1.710 89 M HN 0.526 nan 8.290 nan 0.000 0.451 90 F N 0.548 120.491 119.950 -0.011 0.000 2.668 90 F HA 0.589 5.126 4.527 0.017 0.000 0.309 90 F C -1.588 174.223 175.800 0.019 0.000 1.117 90 F CA -1.170 56.859 58.000 0.050 0.000 0.951 90 F CB 0.933 40.020 39.000 0.145 0.000 1.323 90 F HN 0.455 nan 8.300 nan 0.000 0.451 91 D N 2.070 122.528 120.400 0.096 0.000 2.313 91 D HA 0.210 4.862 4.640 0.019 0.000 0.239 91 D C 0.909 177.235 176.300 0.043 0.000 1.142 91 D CA -0.192 53.787 54.000 -0.035 0.000 0.847 91 D CB 1.883 42.697 40.800 0.022 0.000 1.082 91 D HN 0.497 nan 8.370 nan 0.000 0.480 92 V N 3.483 123.308 119.914 -0.149 0.000 2.794 92 V HA -0.230 3.902 4.120 0.019 0.000 0.260 92 V C 2.085 178.198 176.094 0.032 0.000 1.103 92 V CA 2.512 64.787 62.300 -0.041 0.000 1.125 92 V CB -0.742 30.997 31.823 -0.140 0.000 0.702 92 V HN 0.819 nan 8.190 nan 0.000 0.494 93 T N -4.374 110.195 114.554 0.025 0.000 3.105 93 T HA 0.156 4.517 4.350 0.019 0.000 0.253 93 T C 0.693 175.430 174.700 0.061 0.000 1.047 93 T CA 0.518 62.637 62.100 0.032 0.000 0.944 93 T CB 0.333 69.207 68.868 0.010 0.000 1.016 93 T HN 0.284 nan 8.240 nan 0.000 0.544 94 S N 0.834 116.598 115.700 0.107 0.000 2.653 94 S HA 0.414 4.896 4.470 0.019 0.000 0.272 94 S C 0.983 175.684 174.600 0.168 0.000 1.221 94 S CA -0.918 57.355 58.200 0.121 0.000 1.149 94 S CB 1.147 64.419 63.200 0.119 0.000 1.029 94 S HN 0.448 nan 8.310 nan 0.000 0.481 95 R N 3.667 124.246 120.500 0.131 0.000 2.091 95 R HA -0.068 4.284 4.340 0.019 0.000 0.238 95 R C 1.495 177.873 176.300 0.130 0.000 1.136 95 R CA 2.263 58.452 56.100 0.148 0.000 0.959 95 R CB -0.677 29.683 30.300 0.100 0.000 0.856 95 R HN 0.595 nan 8.270 nan 0.000 0.437 96 V N 0.158 120.129 119.914 0.095 0.000 2.380 96 V HA -0.288 3.843 4.120 0.019 0.000 0.251 96 V C 2.322 178.477 176.094 0.101 0.000 1.063 96 V CA 2.372 64.716 62.300 0.073 0.000 1.055 96 V CB -0.725 31.141 31.823 0.072 0.000 0.657 96 V HN 0.549 nan 8.190 nan 0.000 0.455 97 T N -1.680 112.973 114.554 0.165 0.000 2.904 97 T HA -0.172 4.190 4.350 0.019 0.000 0.267 97 T C 1.692 176.534 174.700 0.237 0.000 1.059 97 T CA 1.428 63.667 62.100 0.232 0.000 1.137 97 T CB -0.176 68.857 68.868 0.275 0.000 0.879 97 T HN 0.646 nan 8.240 nan 0.000 0.467 98 Y N 1.579 121.868 120.300 -0.019 0.000 2.206 98 Y HA 0.187 4.748 4.550 0.018 0.000 0.292 98 Y C 2.107 177.812 175.900 -0.325 0.000 1.123 98 Y CA 1.245 59.090 58.100 -0.424 0.000 1.142 98 Y CB -0.444 37.703 38.460 -0.521 0.000 1.006 98 Y HN -0.019 nan 8.280 nan 0.000 0.518 99 K N 0.815 121.001 120.400 -0.357 0.000 2.286 99 K HA -0.186 4.145 4.320 0.019 0.000 0.203 99 K C 1.424 177.818 176.600 -0.345 0.000 1.045 99 K CA 1.594 57.633 56.287 -0.415 0.000 0.935 99 K CB -0.335 32.046 32.500 -0.198 0.000 0.737 99 K HN 0.377 nan 8.250 nan 0.000 0.460 100 N N -1.147 117.437 118.700 -0.193 0.000 2.422 100 N HA -0.012 4.740 4.740 0.019 0.000 0.181 100 N C 1.060 176.485 175.510 -0.143 0.000 1.080 100 N CA 0.192 53.165 53.050 -0.128 0.000 0.893 100 N CB 0.332 38.877 38.487 0.096 0.000 0.973 100 N HN -0.128 nan 8.380 nan 0.000 0.456 101 V N 1.857 121.657 119.914 -0.190 0.000 2.250 101 V HA -0.239 3.892 4.120 0.019 0.000 0.250 101 V C -0.632 175.249 176.094 -0.354 0.000 1.060 101 V CA 2.002 64.201 62.300 -0.169 0.000 1.030 101 V CB -1.413 30.148 31.823 -0.438 0.000 0.643 101 V HN 0.250 nan 8.190 nan 0.000 0.445 102 P HA -0.160 nan 4.420 nan 0.000 0.216 102 P C 1.441 178.579 177.300 -0.271 0.000 1.157 102 P CA 1.730 64.468 63.100 -0.603 0.000 0.880 102 P CB -0.184 31.213 31.700 -0.505 0.000 0.791 103 N N -1.977 116.445 118.700 -0.463 0.000 2.142 103 N HA -0.153 4.598 4.740 0.019 0.000 0.186 103 N C 1.828 176.990 175.510 -0.581 0.000 1.023 103 N CA 1.189 53.775 53.050 -0.773 0.000 0.852 103 N CB -0.682 36.887 38.487 -1.530 0.000 0.998 103 N HN 0.322 nan 8.380 nan 0.000 0.424 104 W N 1.086 122.310 121.300 -0.127 0.000 2.353 104 W HA -0.092 4.578 4.660 0.017 0.000 0.319 104 W C 1.521 178.054 176.519 0.023 0.000 1.207 104 W CA 0.408 57.812 57.345 0.098 0.000 1.291 104 W CB -0.597 28.958 29.460 0.158 0.000 1.159 104 W HN 0.121 nan 8.180 nan 0.000 0.478 105 H N 0.737 119.923 119.070 0.193 0.000 3.224 105 H HA 0.174 4.741 4.556 0.018 0.000 0.265 105 H C 0.902 176.277 175.328 0.078 0.000 1.461 105 H CA 1.280 57.422 56.048 0.156 0.000 1.509 105 H CB -0.167 29.769 29.762 0.290 0.000 1.686 105 H HN 0.295 nan 8.280 nan 0.000 0.514 106 R N 2.695 123.148 120.500 -0.079 0.000 2.185 106 R HA -0.142 4.210 4.340 0.019 0.000 0.029 106 R C 0.705 176.935 176.300 -0.118 0.000 0.821 106 R CA 0.556 56.620 56.100 -0.060 0.000 3.402 106 R CB -0.712 29.570 30.300 -0.030 0.000 0.828 106 R HN 0.464 nan 8.270 nan 0.000 0.566 107 D N 1.082 121.425 120.400 -0.095 0.000 2.263 107 D HA -0.054 4.598 4.640 0.019 0.000 0.208 107 D C 1.606 177.728 176.300 -0.297 0.000 0.971 107 D CA 1.270 55.255 54.000 -0.026 0.000 0.867 107 D CB 0.244 41.166 40.800 0.203 0.000 0.929 107 D HN 0.366 nan 8.370 nan 0.000 0.492 108 L N -0.218 120.763 121.223 -0.405 0.000 2.071 108 L HA -0.018 4.333 4.340 0.019 0.000 0.201 108 L C 2.071 178.690 176.870 -0.418 0.000 1.076 108 L CA 0.809 55.245 54.840 -0.674 0.000 0.755 108 L CB -0.213 41.603 42.059 -0.405 0.000 0.915 108 L HN 0.069 nan 8.230 nan 0.000 0.445 109 V N -2.551 117.148 119.914 -0.358 0.000 3.488 109 V HA -0.108 4.024 4.120 0.019 0.000 0.273 109 V C 2.198 178.210 176.094 -0.136 0.000 1.209 109 V CA 1.148 63.297 62.300 -0.251 0.000 1.179 109 V CB -1.142 30.508 31.823 -0.288 0.000 0.842 109 V HN 0.472 nan 8.190 nan 0.000 0.515 110 R N 0.688 121.111 120.500 -0.127 0.000 2.161 110 R HA 0.048 4.400 4.340 0.019 0.000 0.213 110 R C 1.924 178.209 176.300 -0.024 0.000 1.055 110 R CA 1.546 57.613 56.100 -0.054 0.000 0.996 110 R CB 0.342 30.627 30.300 -0.026 0.000 0.901 110 R HN 0.634 nan 8.270 nan 0.000 0.456 111 V N -2.674 117.223 119.914 -0.029 0.000 3.570 111 V HA 0.101 4.232 4.120 0.019 0.000 0.257 111 V C 1.281 177.377 176.094 0.003 0.000 1.272 111 V CA 0.209 62.521 62.300 0.019 0.000 1.079 111 V CB 0.505 32.385 31.823 0.095 0.000 0.829 111 V HN 0.309 nan 8.190 nan 0.000 0.454 112 C N 0.249 119.528 119.300 -0.035 0.000 2.791 112 C HA 0.345 4.817 4.460 0.019 0.000 0.288 112 C C 1.723 176.696 174.990 -0.028 0.000 1.271 112 C CA 0.628 59.630 59.018 -0.027 0.000 1.726 112 C CB -0.319 27.396 27.740 -0.042 0.000 2.145 112 C HN 0.801 nan 8.230 nan 0.000 0.572 113 E N 0.315 120.489 120.200 -0.043 0.000 3.996 113 E HA -0.342 4.020 4.350 0.019 0.000 0.219 113 E C 0.316 176.907 176.600 -0.015 0.000 1.257 113 E CA 1.851 58.234 56.400 -0.028 0.000 2.137 113 E CB -1.174 28.519 29.700 -0.010 0.000 1.853 113 E HN 0.584 nan 8.360 nan 0.000 0.288 114 N N 1.477 120.176 118.700 -0.001 0.000 2.621 114 N HA 0.401 5.153 4.740 0.019 0.000 0.237 114 N C -1.128 174.393 175.510 0.018 0.000 0.997 114 N CA -0.001 53.058 53.050 0.014 0.000 0.918 114 N CB 0.263 38.758 38.487 0.014 0.000 1.122 114 N HN 0.366 nan 8.380 nan 0.000 0.510 115 I N -0.416 120.172 120.570 0.030 0.000 2.752 115 I HA 0.605 4.786 4.170 0.019 0.000 0.295 115 I C -2.894 173.274 176.117 0.086 0.000 1.219 115 I CA -2.396 58.928 61.300 0.039 0.000 1.030 115 I CB 2.350 40.364 38.000 0.024 0.000 1.259 115 I HN 0.069 nan 8.210 nan 0.000 0.423 116 P HA 0.339 nan 4.420 nan 0.000 0.264 116 P C -1.048 176.389 177.300 0.229 0.000 1.193 116 P CA 0.443 63.690 63.100 0.244 0.000 0.763 116 P CB 0.340 32.155 31.700 0.191 0.000 0.810 117 I N 2.461 123.176 120.570 0.242 0.000 2.571 117 I HA 0.292 4.474 4.170 0.019 0.000 0.289 117 I C -0.357 175.750 176.117 -0.017 0.000 1.115 117 I CA -1.240 60.132 61.300 0.120 0.000 1.045 117 I CB 2.319 40.413 38.000 0.156 0.000 1.238 117 I HN 0.070 nan 8.210 nan 0.000 0.424 118 V N 5.687 125.548 119.914 -0.089 0.000 2.417 118 V HA 0.605 4.737 4.120 0.019 0.000 0.291 118 V C -0.983 175.023 176.094 -0.146 0.000 1.024 118 V CA -0.645 61.505 62.300 -0.249 0.000 0.861 118 V CB 1.715 33.373 31.823 -0.274 0.000 0.985 118 V HN 0.606 nan 8.190 nan 0.000 0.436 119 L N 7.335 128.491 121.223 -0.111 0.000 2.265 119 L HA 0.668 5.020 4.340 0.019 0.000 0.288 119 L C -0.214 176.569 176.870 -0.144 0.000 1.058 119 L CA 0.287 55.158 54.840 0.052 0.000 0.809 119 L CB 0.384 42.623 42.059 0.299 0.000 1.179 119 L HN 0.943 nan 8.230 nan 0.000 0.429 120 C N 4.085 123.298 119.300 -0.145 0.000 2.319 120 C HA 0.704 5.176 4.460 0.019 0.000 0.323 120 C C 0.803 175.477 174.990 -0.527 0.000 1.277 120 C CA -0.950 57.839 59.018 -0.383 0.000 1.517 120 C CB 0.521 28.009 27.740 -0.418 0.000 2.206 120 C HN 0.990 nan 8.230 nan 0.000 0.486 121 G N 2.990 111.377 108.800 -0.688 0.000 2.571 121 G HA2 0.347 4.319 3.960 0.019 0.000 0.327 121 G HA3 0.347 4.319 3.960 0.019 0.000 0.327 121 G C -0.329 174.181 174.900 -0.650 0.000 1.008 121 G CA -0.028 44.371 45.100 -1.168 0.000 1.136 121 G HN 0.775 nan 8.290 nan 0.000 0.444 122 N N 1.348 119.709 118.700 -0.566 0.000 2.408 122 N HA 0.241 4.993 4.740 0.019 0.000 0.260 122 N C 0.691 176.064 175.510 -0.228 0.000 1.242 122 N CA -0.387 52.477 53.050 -0.311 0.000 0.959 122 N CB 0.367 38.725 38.487 -0.215 0.000 1.201 122 N HN 0.466 nan 8.380 nan 0.000 0.511 123 K N -0.831 119.490 120.400 -0.132 0.000 3.117 123 K HA -0.136 4.196 4.320 0.019 0.000 0.269 123 K C 0.665 177.195 176.600 -0.117 0.000 1.098 123 K CA 0.653 56.886 56.287 -0.090 0.000 0.785 123 K CB -2.358 30.107 32.500 -0.059 0.000 1.242 123 K HN 0.424 nan 8.250 nan 0.000 0.491 124 V N -1.791 118.026 119.914 -0.162 0.000 3.305 124 V HA -0.178 3.954 4.120 0.019 0.000 0.269 124 V C 2.049 178.062 176.094 -0.135 0.000 1.157 124 V CA 1.741 63.933 62.300 -0.179 0.000 1.157 124 V CB -0.306 31.341 31.823 -0.293 0.000 0.772 124 V HN 0.456 nan 8.190 nan 0.000 0.498 125 D N 0.716 121.052 120.400 -0.106 0.000 2.269 125 D HA -0.070 4.582 4.640 0.019 0.000 0.208 125 D C 0.788 177.055 176.300 -0.055 0.000 0.963 125 D CA 0.132 54.087 54.000 -0.075 0.000 0.864 125 D CB -0.115 40.635 40.800 -0.083 0.000 0.936 125 D HN 0.484 nan 8.370 nan 0.000 0.505 126 I N 1.880 122.420 120.570 -0.050 0.000 2.710 126 I HA -0.062 4.120 4.170 0.019 0.000 0.286 126 I C 1.842 177.943 176.117 -0.027 0.000 1.181 126 I CA 0.068 61.349 61.300 -0.031 0.000 1.430 126 I CB 0.675 38.662 38.000 -0.023 0.000 1.367 126 I HN -0.121 nan 8.210 nan 0.000 0.577 127 K N 3.883 124.274 120.400 -0.016 0.000 1.968 127 K HA -0.166 4.165 4.320 0.019 0.000 0.222 127 K C -0.063 176.531 176.600 -0.010 0.000 1.043 127 K CA 1.683 57.963 56.287 -0.012 0.000 0.991 127 K CB -0.170 32.327 32.500 -0.006 0.000 0.744 127 K HN 0.674 nan 8.250 nan 0.000 0.445 128 D N 1.552 121.949 120.400 -0.005 0.000 2.422 128 D HA -0.011 4.641 4.640 0.019 0.000 0.263 128 D C -0.257 176.042 176.300 -0.003 0.000 1.334 128 D CA 0.400 54.399 54.000 -0.002 0.000 1.105 128 D CB 0.120 40.922 40.800 0.004 0.000 1.107 128 D HN 0.154 nan 8.370 nan 0.000 0.522 129 R N 1.890 122.385 120.500 -0.008 0.000 2.490 129 R HA 0.197 4.549 4.340 0.019 0.000 0.278 129 R C 0.507 176.806 176.300 -0.001 0.000 1.069 129 R CA -0.242 55.851 56.100 -0.012 0.000 1.080 129 R CB 0.772 31.057 30.300 -0.025 0.000 1.030 129 R HN 0.199 nan 8.270 nan 0.000 0.491 130 K N 1.811 122.216 120.400 0.008 0.000 2.273 130 K HA 0.153 4.485 4.320 0.019 0.000 0.206 130 K C -0.128 176.477 176.600 0.009 0.000 1.072 130 K CA 0.195 56.493 56.287 0.019 0.000 0.953 130 K CB 0.634 33.159 32.500 0.041 0.000 1.043 130 K HN 0.271 nan 8.250 nan 0.000 0.477 131 V N 4.553 124.471 119.914 0.008 0.000 2.299 131 V HA 0.092 4.223 4.120 0.019 0.000 0.255 131 V C -0.227 175.824 176.094 -0.072 0.000 1.100 131 V CA -0.213 62.050 62.300 -0.063 0.000 0.938 131 V CB 0.112 31.876 31.823 -0.097 0.000 1.139 131 V HN 0.193 nan 8.190 nan 0.000 0.490 132 K N 2.906 123.263 120.400 -0.071 0.000 2.219 132 K HA 0.452 4.783 4.320 0.019 0.000 0.258 132 K C 1.546 178.093 176.600 -0.087 0.000 1.008 132 K CA 0.153 56.404 56.287 -0.060 0.000 0.928 132 K CB 0.808 33.285 32.500 -0.039 0.000 0.983 132 K HN 0.532 nan 8.250 nan 0.000 0.484 133 A N 2.595 125.380 122.820 -0.060 0.000 1.884 133 A HA -0.253 4.078 4.320 0.019 0.000 0.219 133 A C 1.756 179.282 177.584 -0.096 0.000 1.197 133 A CA 1.630 53.629 52.037 -0.063 0.000 0.637 133 A CB -0.377 18.618 19.000 -0.008 0.000 0.827 133 A HN 0.686 nan 8.150 nan 0.000 0.450 134 K N -0.113 120.253 120.400 -0.056 0.000 1.972 134 K HA -0.154 4.178 4.320 0.019 0.000 0.227 134 K C 2.106 178.668 176.600 -0.063 0.000 1.046 134 K CA 1.540 57.801 56.287 -0.043 0.000 1.013 134 K CB -1.385 31.100 32.500 -0.024 0.000 0.741 134 K HN 0.432 nan 8.250 nan 0.000 0.446 135 S N 0.969 116.635 115.700 -0.057 0.000 2.448 135 S HA -0.185 4.296 4.470 0.019 0.000 0.250 135 S C 1.026 175.595 174.600 -0.052 0.000 1.088 135 S CA 0.845 59.019 58.200 -0.043 0.000 1.058 135 S CB -0.429 62.748 63.200 -0.040 0.000 0.873 135 S HN 0.216 nan 8.310 nan 0.000 0.473 136 I N 2.005 122.471 120.570 -0.173 0.000 2.671 136 I HA -0.003 4.178 4.170 0.019 0.000 0.285 136 I C 1.061 177.181 176.117 0.006 0.000 1.148 136 I CA 0.603 61.769 61.300 -0.224 0.000 1.386 136 I CB 0.148 37.740 38.000 -0.681 0.000 1.406 136 I HN 0.042 nan 8.210 nan 0.000 0.540 137 V N 6.683 126.693 119.914 0.160 0.000 3.251 137 V HA -0.065 4.066 4.120 0.019 0.000 0.239 137 V C 1.642 177.870 176.094 0.223 0.000 1.332 137 V CA 0.077 62.478 62.300 0.169 0.000 1.224 137 V CB -0.335 31.526 31.823 0.064 0.000 1.004 137 V HN 0.599 nan 8.190 nan 0.000 0.464 138 F N 2.739 122.742 119.950 0.088 0.000 2.127 138 F HA -0.365 4.176 4.527 0.023 0.000 0.299 138 F C 2.664 178.478 175.800 0.024 0.000 1.068 138 F CA 2.704 60.708 58.000 0.006 0.000 1.263 138 F CB -0.245 38.733 39.000 -0.037 0.000 1.016 138 F HN 0.568 nan 8.300 nan 0.000 0.491 139 H N -1.171 117.894 119.070 -0.008 0.000 2.423 139 H HA -0.045 4.523 4.556 0.019 0.000 0.297 139 H C 2.281 177.512 175.328 -0.162 0.000 1.075 139 H CA 1.481 57.479 56.048 -0.084 0.000 1.342 139 H CB -0.949 28.802 29.762 -0.019 0.000 1.395 139 H HN 0.141 nan 8.280 nan 0.000 0.530 140 R N 0.750 120.920 120.500 -0.551 0.000 2.073 140 R HA -0.006 4.346 4.340 0.019 0.000 0.234 140 R C 2.238 178.353 176.300 -0.308 0.000 1.134 140 R CA 1.050 56.871 56.100 -0.464 0.000 0.952 140 R CB -0.055 30.006 30.300 -0.398 0.000 0.850 140 R HN 0.102 nan 8.270 nan 0.000 0.433 141 K N -0.130 120.068 120.400 -0.336 0.000 2.432 141 K HA 0.022 4.354 4.320 0.019 0.000 0.196 141 K C 0.530 176.879 176.600 -0.418 0.000 1.038 141 K CA 0.716 56.793 56.287 -0.350 0.000 0.986 141 K CB 0.436 32.715 32.500 -0.369 0.000 0.782 141 K HN -0.101 nan 8.250 nan 0.000 0.485 142 K N -0.059 120.051 120.400 -0.483 0.000 2.501 142 K HA 0.120 4.452 4.320 0.019 0.000 0.204 142 K C -0.731 175.751 176.600 -0.197 0.000 1.067 142 K CA -0.161 55.860 56.287 -0.443 0.000 1.060 142 K CB 0.161 32.119 32.500 -0.903 0.000 0.873 142 K HN -0.003 nan 8.250 nan 0.000 0.540 143 N N 0.930 119.546 118.700 -0.140 0.000 2.681 143 N HA -0.186 4.566 4.740 0.019 0.000 0.259 143 N C -1.414 174.115 175.510 0.031 0.000 1.066 143 N CA 0.607 53.637 53.050 -0.033 0.000 0.717 143 N CB -0.884 37.609 38.487 0.010 0.000 0.885 143 N HN 0.196 nan 8.380 nan 0.000 0.547 144 L N -0.505 120.720 121.223 0.003 0.000 2.301 144 L HA 0.610 4.961 4.340 0.019 0.000 0.264 144 L C 0.377 177.166 176.870 -0.133 0.000 1.016 144 L CA -1.134 53.703 54.840 -0.005 0.000 0.821 144 L CB 1.633 43.734 42.059 0.071 0.000 1.346 144 L HN 0.144 nan 8.230 nan 0.000 0.429 145 Q N 0.819 120.323 119.800 -0.493 0.000 2.214 145 Q HA 0.389 4.741 4.340 0.019 0.000 0.251 145 Q C -1.780 173.863 176.000 -0.596 0.000 0.936 145 Q CA -0.230 55.065 55.803 -0.847 0.000 0.894 145 Q CB 1.537 28.982 28.738 -2.155 0.000 1.252 145 Q HN 0.394 nan 8.270 nan 0.000 0.448 146 Y N 2.793 122.649 120.300 -0.740 0.000 2.462 146 Y HA 0.618 5.179 4.550 0.018 0.000 0.346 146 Y C -1.951 173.537 175.900 -0.686 0.000 0.976 146 Y CA -0.795 56.933 58.100 -0.620 0.000 1.044 146 Y CB 1.401 39.457 38.460 -0.672 0.000 1.230 146 Y HN 0.661 nan 8.280 nan 0.000 0.455 147 Y N 3.152 122.625 120.300 -1.379 0.000 2.401 147 Y HA 0.267 4.829 4.550 0.019 0.000 0.330 147 Y C -0.834 174.487 175.900 -0.964 0.000 1.071 147 Y CA -1.611 55.960 58.100 -0.881 0.000 1.049 147 Y CB 1.534 39.727 38.460 -0.445 0.000 1.239 147 Y HN 0.599 nan 8.280 nan 0.000 0.437 148 D N 4.047 124.243 120.400 -0.340 0.000 2.350 148 D HA 0.550 5.202 4.640 0.019 0.000 0.249 148 D C -0.192 175.938 176.300 -0.284 0.000 1.119 148 D CA 0.382 54.206 54.000 -0.294 0.000 0.886 148 D CB 0.670 41.321 40.800 -0.250 0.000 1.195 148 D HN 0.554 nan 8.370 nan 0.000 0.437 149 I N -1.936 118.464 120.570 -0.284 0.000 3.195 149 I HA 0.653 4.835 4.170 0.019 0.000 0.313 149 I C -1.231 174.821 176.117 -0.109 0.000 1.237 149 I CA -0.852 60.370 61.300 -0.129 0.000 0.963 149 I CB 2.429 40.384 38.000 -0.075 0.000 1.278 149 I HN 0.214 nan 8.210 nan 0.000 0.460 150 S N 2.114 117.834 115.700 0.034 0.000 2.673 150 S HA 0.633 5.115 4.470 0.019 0.000 0.256 150 S C 0.497 175.152 174.600 0.092 0.000 1.141 150 S CA 0.070 58.280 58.200 0.016 0.000 1.109 150 S CB 1.317 64.498 63.200 -0.031 0.000 1.101 150 S HN 1.113 nan 8.310 nan 0.000 0.471 151 A N 4.581 127.506 122.820 0.175 0.000 2.084 151 A HA -0.100 4.231 4.320 0.019 0.000 0.221 151 A C 1.997 179.599 177.584 0.030 0.000 1.161 151 A CA 1.866 54.067 52.037 0.274 0.000 0.653 151 A CB -0.388 18.865 19.000 0.423 0.000 0.802 151 A HN 0.793 nan 8.150 nan 0.000 0.457 152 K N -0.056 120.199 120.400 -0.242 0.000 2.021 152 K HA -0.085 4.247 4.320 0.019 0.000 0.205 152 K C 2.034 178.340 176.600 -0.491 0.000 1.047 152 K CA 1.546 57.318 56.287 -0.858 0.000 0.943 152 K CB -0.132 31.829 32.500 -0.899 0.000 0.725 152 K HN 0.569 nan 8.250 nan 0.000 0.439 153 S N -0.100 115.450 115.700 -0.250 0.000 2.575 153 S HA 0.093 4.575 4.470 0.019 0.000 0.215 153 S C 0.486 175.024 174.600 -0.104 0.000 0.966 153 S CA 0.048 58.157 58.200 -0.152 0.000 0.911 153 S CB 0.007 63.175 63.200 -0.053 0.000 0.780 153 S HN 0.382 nan 8.310 nan 0.000 0.514 154 N N -0.207 118.429 118.700 -0.106 0.000 2.936 154 N HA -0.236 4.516 4.740 0.019 0.000 0.236 154 N C -0.268 175.385 175.510 0.237 0.000 0.930 154 N CA 0.902 53.885 53.050 -0.112 0.000 0.966 154 N CB -1.819 36.375 38.487 -0.489 0.000 1.090 154 N HN 0.784 nan 8.380 nan 0.000 0.592 155 Y N 2.317 122.649 120.300 0.053 0.000 2.846 155 Y HA -0.141 4.421 4.550 0.021 0.000 0.352 155 Y C 1.260 177.227 175.900 0.111 0.000 1.298 155 Y CA 1.529 59.671 58.100 0.070 0.000 1.634 155 Y CB -0.501 37.967 38.460 0.013 0.000 1.214 155 Y HN 0.203 nan 8.280 nan 0.000 0.529 156 N N 3.176 122.076 118.700 0.333 0.000 2.815 156 N HA -0.368 4.384 4.740 0.019 0.000 0.247 156 N C 0.758 176.373 175.510 0.175 0.000 1.030 156 N CA 0.693 53.846 53.050 0.170 0.000 0.881 156 N CB -1.244 37.355 38.487 0.186 0.000 1.134 156 N HN 0.779 nan 8.380 nan 0.000 0.582 157 F N 1.812 121.873 119.950 0.186 0.000 2.380 157 F HA -0.146 4.392 4.527 0.019 0.000 0.299 157 F C 1.607 177.721 175.800 0.522 0.000 1.064 157 F CA 1.663 59.885 58.000 0.369 0.000 1.432 157 F CB -0.114 39.043 39.000 0.262 0.000 1.089 157 F HN 0.130 nan 8.300 nan 0.000 0.562 158 E N -1.043 118.879 120.200 -0.464 0.000 2.562 158 E HA 0.100 4.462 4.350 0.019 0.000 0.214 158 E C 1.480 178.064 176.600 -0.027 0.000 0.979 158 E CA -0.110 56.084 56.400 -0.342 0.000 1.002 158 E CB -0.390 28.903 29.700 -0.678 0.000 1.048 158 E HN 0.119 nan 8.360 nan 0.000 0.488 159 K N 1.167 121.471 120.400 -0.160 0.000 2.002 159 K HA 0.018 4.350 4.320 0.019 0.000 0.209 159 K C -0.788 175.758 176.600 -0.090 0.000 1.048 159 K CA 1.286 57.389 56.287 -0.307 0.000 0.930 159 K CB -1.591 30.253 32.500 -1.093 0.000 0.714 159 K HN 0.179 nan 8.250 nan 0.000 0.438 160 P HA -0.181 nan 4.420 nan 0.000 0.216 160 P C 1.448 178.708 177.300 -0.067 0.000 1.167 160 P CA 1.525 64.601 63.100 -0.040 0.000 0.914 160 P CB -0.163 31.374 31.700 -0.271 0.000 0.793 161 F N -1.541 118.429 119.950 0.032 0.000 2.102 161 F HA -0.138 4.401 4.527 0.019 0.000 0.298 161 F C 2.287 178.211 175.800 0.207 0.000 1.105 161 F CA 0.990 58.971 58.000 -0.032 0.000 1.239 161 F CB -1.576 37.347 39.000 -0.129 0.000 0.991 161 F HN -0.148 nan 8.300 nan 0.000 0.474 162 L N -0.822 120.642 121.223 0.401 0.000 2.043 162 L HA -0.227 4.124 4.340 0.019 0.000 0.212 162 L C 2.017 178.969 176.870 0.137 0.000 1.075 162 L CA 1.697 56.615 54.840 0.130 0.000 0.752 162 L CB -1.069 41.034 42.059 0.073 0.000 0.891 162 L HN 0.303 nan 8.230 nan 0.000 0.432 163 W N 0.131 121.477 121.300 0.076 0.000 2.273 163 W HA -0.198 4.475 4.660 0.021 0.000 0.320 163 W C 2.475 179.029 176.519 0.058 0.000 1.173 163 W CA 2.388 59.785 57.345 0.086 0.000 1.199 163 W CB -0.822 28.739 29.460 0.169 0.000 1.195 163 W HN 0.105 nan 8.180 nan 0.000 0.454 164 L N 0.951 122.381 121.223 0.344 0.000 2.149 164 L HA -0.398 3.954 4.340 0.019 0.000 0.223 164 L C 2.531 179.422 176.870 0.036 0.000 1.089 164 L CA 2.254 57.173 54.840 0.132 0.000 0.800 164 L CB -1.715 40.431 42.059 0.144 0.000 0.897 164 L HN 0.266 nan 8.230 nan 0.000 0.443 165 A N -0.284 122.674 122.820 0.229 0.000 1.865 165 A HA -0.224 4.107 4.320 0.019 0.000 0.217 165 A C 2.401 179.950 177.584 -0.058 0.000 1.191 165 A CA 1.945 54.094 52.037 0.187 0.000 0.623 165 A CB -0.517 18.638 19.000 0.258 0.000 0.826 165 A HN 0.384 nan 8.150 nan 0.000 0.444 166 R N -0.549 119.862 120.500 -0.148 0.000 2.083 166 R HA -0.116 4.235 4.340 0.019 0.000 0.237 166 R C 2.191 178.316 176.300 -0.292 0.000 1.137 166 R CA 1.482 57.449 56.100 -0.222 0.000 0.951 166 R CB -0.244 29.895 30.300 -0.268 0.000 0.851 166 R HN 0.311 nan 8.270 nan 0.000 0.434 167 K N 0.867 120.992 120.400 -0.458 0.000 2.026 167 K HA -0.106 4.226 4.320 0.019 0.000 0.208 167 K C 2.190 178.618 176.600 -0.286 0.000 1.048 167 K CA 1.282 57.285 56.287 -0.473 0.000 0.929 167 K CB -0.466 31.588 32.500 -0.742 0.000 0.713 167 K HN 0.215 nan 8.250 nan 0.000 0.439 168 L N 0.708 121.766 121.223 -0.275 0.000 2.005 168 L HA -0.133 4.218 4.340 0.019 0.000 0.207 168 L C 2.308 179.081 176.870 -0.162 0.000 1.072 168 L CA 0.802 55.470 54.840 -0.287 0.000 0.744 168 L CB -0.428 41.254 42.059 -0.628 0.000 0.895 168 L HN 0.064 nan 8.230 nan 0.000 0.433 169 I N 0.190 120.696 120.570 -0.105 0.000 2.614 169 I HA -0.078 4.104 4.170 0.019 0.000 0.258 169 I C 1.472 177.565 176.117 -0.040 0.000 1.189 169 I CA 1.179 62.474 61.300 -0.009 0.000 1.462 169 I CB -1.652 36.358 38.000 0.017 0.000 1.092 169 I HN 0.508 nan 8.210 nan 0.000 0.442 170 G N 2.532 111.278 108.800 -0.090 0.000 2.289 170 G HA2 -0.255 3.717 3.960 0.019 0.000 0.280 170 G HA3 -0.255 3.717 3.960 0.019 0.000 0.280 170 G C -0.142 174.714 174.900 -0.073 0.000 1.089 170 G CA 0.557 45.605 45.100 -0.087 0.000 0.939 170 G HN 0.490 nan 8.290 nan 0.000 0.499 171 D N -0.627 119.720 120.400 -0.088 0.000 2.429 171 D HA 0.506 5.158 4.640 0.019 0.000 0.255 171 D C -0.623 175.623 176.300 -0.089 0.000 1.257 171 D CA -1.789 52.168 54.000 -0.072 0.000 0.890 171 D CB 1.018 41.786 40.800 -0.054 0.000 1.267 171 D HN 0.027 nan 8.370 nan 0.000 0.521 172 P HA -0.188 nan 4.420 nan 0.000 0.222 172 P C 0.028 177.288 177.300 -0.067 0.000 1.154 172 P CA 1.244 64.294 63.100 -0.083 0.000 0.874 172 P CB 0.146 31.814 31.700 -0.053 0.000 0.787 173 N N -1.541 117.125 118.700 -0.057 0.000 2.376 173 N HA 0.149 4.900 4.740 0.019 0.000 0.249 173 N C -0.220 175.249 175.510 -0.068 0.000 1.140 173 N CA -0.284 52.736 53.050 -0.050 0.000 0.870 173 N CB -0.389 38.080 38.487 -0.030 0.000 1.124 173 N HN 0.061 nan 8.380 nan 0.000 0.505 174 L N 1.690 122.854 121.223 -0.098 0.000 2.417 174 L HA 0.284 4.636 4.340 0.019 0.000 0.268 174 L C 0.094 176.848 176.870 -0.193 0.000 1.158 174 L CA 0.077 54.842 54.840 -0.124 0.000 0.819 174 L CB 0.394 42.372 42.059 -0.136 0.000 1.112 174 L HN 0.304 nan 8.230 nan 0.000 0.458 175 E N 2.951 123.034 120.200 -0.194 0.000 2.372 175 E HA 0.320 4.682 4.350 0.019 0.000 0.279 175 E C -1.305 175.183 176.600 -0.186 0.000 0.946 175 E CA -0.839 55.404 56.400 -0.263 0.000 0.769 175 E CB 0.740 30.375 29.700 -0.108 0.000 1.230 175 E HN 0.246 nan 8.360 nan 0.000 0.442 176 F N 0.965 120.940 119.950 0.042 0.000 2.496 176 F HA 0.299 4.837 4.527 0.019 0.000 0.344 176 F C 0.682 176.535 175.800 0.088 0.000 1.155 176 F CA -0.305 57.745 58.000 0.083 0.000 1.302 176 F CB 0.961 40.007 39.000 0.076 0.000 1.159 176 F HN 0.347 nan 8.300 nan 0.000 0.595 177 V N -0.360 119.744 119.914 0.316 0.000 2.777 177 V HA 0.833 4.964 4.120 0.019 0.000 0.306 177 V C 0.078 176.263 176.094 0.151 0.000 1.112 177 V CA -1.065 61.348 62.300 0.189 0.000 0.917 177 V CB 0.581 32.485 31.823 0.136 0.000 1.018 177 V HN 1.428 nan 8.190 nan 0.000 0.426 178 A N 4.311 127.185 122.820 0.090 0.000 5.446 178 A HA -0.136 4.195 4.320 0.019 0.000 0.400 178 A C 0.564 178.136 177.584 -0.019 0.000 1.618 178 A CA 2.764 54.818 52.037 0.028 0.000 0.995 178 A CB -1.002 17.997 19.000 -0.002 0.000 1.496 178 A HN 2.723 nan 8.150 nan 0.000 0.479 179 M N -2.396 117.118 119.600 -0.143 0.000 2.581 179 M HA 0.250 4.742 4.480 0.019 0.000 0.148 179 M C -3.055 173.080 176.300 -0.275 0.000 0.859 179 M CA -0.678 54.400 55.300 -0.370 0.000 0.687 179 M CB 0.384 32.859 32.600 -0.208 0.000 2.627 179 M HN 0.500 nan 8.290 nan 0.000 0.374 180 P HA 0.150 nan 4.420 nan 0.000 0.258 180 P C -0.829 176.405 177.300 -0.110 0.000 1.172 180 P CA 0.370 63.378 63.100 -0.153 0.000 0.762 180 P CB 0.495 32.124 31.700 -0.118 0.000 0.764 181 A N 4.687 127.463 122.820 -0.072 0.000 2.621 181 A HA 0.349 4.681 4.320 0.019 0.000 0.329 181 A C 0.078 177.639 177.584 -0.038 0.000 1.458 181 A CA -0.497 51.509 52.037 -0.052 0.000 1.052 181 A CB -0.625 18.350 19.000 -0.042 0.000 1.142 181 A HN 0.396 nan 8.150 nan 0.000 0.523 182 L N 1.286 122.488 121.223 -0.034 0.000 2.461 182 L HA 0.330 4.681 4.340 0.019 0.000 0.259 182 L C 1.208 178.065 176.870 -0.021 0.000 1.248 182 L CA 0.644 55.470 54.840 -0.024 0.000 0.823 182 L CB 0.136 42.183 42.059 -0.020 0.000 1.111 182 L HN 0.664 nan 8.230 nan 0.000 0.516 183 A N 1.026 123.836 122.820 -0.017 0.000 2.404 183 A HA 0.522 4.854 4.320 0.019 0.000 0.273 183 A C -2.085 175.490 177.584 -0.016 0.000 1.144 183 A CA -1.108 50.920 52.037 -0.016 0.000 0.806 183 A CB -0.956 18.036 19.000 -0.013 0.000 1.080 183 A HN 0.564 nan 8.150 nan 0.000 0.509 184 P HA 0.264 nan 4.420 nan 0.000 0.264 184 P C -2.148 175.143 177.300 -0.015 0.000 1.193 184 P CA -0.386 62.703 63.100 -0.018 0.000 0.763 184 P CB -0.137 31.550 31.700 -0.021 0.000 0.810 185 P HA -0.096 nan 4.420 nan 0.000 0.270 185 P C 0.892 178.185 177.300 -0.011 0.000 1.216 185 P CA -0.013 63.080 63.100 -0.011 0.000 0.788 185 P CB 0.404 32.099 31.700 -0.008 0.000 0.883 186 E N 0.714 120.909 120.200 -0.009 0.000 2.358 186 E HA -0.308 4.054 4.350 0.019 0.000 0.250 186 E C -0.098 176.495 176.600 -0.011 0.000 0.987 186 E CA 1.929 58.324 56.400 -0.008 0.000 1.029 186 E CB -1.349 28.348 29.700 -0.005 0.000 0.979 186 E HN 0.112 nan 8.360 nan 0.000 0.533 187 V N -0.981 118.926 119.914 -0.011 0.000 4.432 187 V HA -0.112 4.020 4.120 0.019 0.000 0.396 187 V C -0.047 176.040 176.094 -0.012 0.000 0.608 187 V CA 0.396 62.687 62.300 -0.015 0.000 1.685 187 V CB -1.833 29.976 31.823 -0.024 0.000 2.074 187 V HN 0.470 nan 8.190 nan 0.000 0.495 188 V N 3.176 123.087 119.914 -0.005 0.000 7.035 188 V HA 0.650 4.782 4.120 0.019 0.000 0.234 188 V C 1.022 177.120 176.094 0.006 0.000 1.636 188 V CA 0.033 62.333 62.300 -0.001 0.000 0.731 188 V CB 0.719 32.542 31.823 0.001 0.000 1.817 188 V HN 1.429 nan 8.190 nan 0.000 0.333 189 M N 0.680 120.287 119.600 0.012 0.000 7.319 189 M HA -0.277 4.215 4.480 0.019 0.000 0.296 189 M C 0.159 176.474 176.300 0.025 0.000 0.480 189 M CA 1.933 57.245 55.300 0.021 0.000 1.311 189 M CB -1.190 31.429 32.600 0.032 0.000 0.421 189 M HN 0.785 nan 8.290 nan 0.000 0.259 190 D N -1.581 118.841 120.400 0.037 0.000 1.104 190 D HA 0.205 4.857 4.640 0.019 0.000 0.867 190 D C -2.004 174.323 176.300 0.047 0.000 0.379 190 D CA 0.924 54.949 54.000 0.042 0.000 1.365 190 D CB -1.159 39.656 40.800 0.026 0.000 1.172 190 D HN 0.525 nan 8.370 nan 0.000 0.391 191 P HA -0.023 nan 4.420 nan 0.000 0.215 191 P C 0.980 178.296 177.300 0.025 0.000 1.113 191 P CA 2.343 65.457 63.100 0.024 0.000 0.888 191 P CB -0.162 31.548 31.700 0.016 0.000 0.553 192 A N -1.273 121.556 122.820 0.014 0.000 2.070 192 A HA -0.102 4.229 4.320 0.019 0.000 0.220 192 A C 1.643 179.230 177.584 0.005 0.000 1.159 192 A CA 1.281 53.318 52.037 0.000 0.000 0.656 192 A CB -1.536 17.459 19.000 -0.009 0.000 0.800 192 A HN 0.215 nan 8.150 nan 0.000 0.453 193 L N -0.633 120.611 121.223 0.035 0.000 2.762 193 L HA 0.382 4.734 4.340 0.019 0.000 0.250 193 L C 0.820 177.794 176.870 0.174 0.000 1.160 193 L CA 1.028 55.914 54.840 0.077 0.000 0.951 193 L CB -1.412 40.696 42.059 0.082 0.000 1.148 193 L HN 0.480 nan 8.230 nan 0.000 0.424 194 A N -2.494 120.402 122.820 0.128 0.000 2.552 194 A HA 0.812 5.144 4.320 0.019 0.000 0.308 194 A C 0.620 178.271 177.584 0.111 0.000 1.114 194 A CA 0.094 52.279 52.037 0.248 0.000 0.610 194 A CB -0.136 18.991 19.000 0.211 0.000 1.402 194 A HN 0.387 nan 8.150 nan 0.000 0.563 195 A N -1.868 121.037 122.820 0.141 0.000 1.352 195 A HA -0.300 4.032 4.320 0.019 0.000 0.218 195 A C 1.220 178.848 177.584 0.074 0.000 0.487 195 A CA 2.369 54.453 52.037 0.079 0.000 1.103 195 A CB -2.343 16.675 19.000 0.031 0.000 1.465 195 A HN 2.115 nan 8.150 nan 0.000 0.721 196 Q N -0.132 119.671 119.800 0.005 0.000 2.515 196 Q HA 0.269 4.620 4.340 0.019 0.000 0.214 196 Q C 1.116 177.133 176.000 0.028 0.000 0.971 196 Q CA 1.585 57.382 55.803 -0.011 0.000 0.952 196 Q CB -0.574 28.106 28.738 -0.097 0.000 0.999 196 Q HN 0.823 nan 8.270 nan 0.000 0.524 197 Y N 1.284 121.618 120.300 0.058 0.000 2.269 197 Y HA 0.020 4.581 4.550 0.019 0.000 0.294 197 Y C 1.740 177.668 175.900 0.046 0.000 1.120 197 Y CA 0.873 59.000 58.100 0.044 0.000 1.159 197 Y CB 0.173 38.646 38.460 0.022 0.000 1.024 197 Y HN 0.218 nan 8.280 nan 0.000 0.532 198 E N -1.140 119.193 120.200 0.222 0.000 2.160 198 E HA -0.298 4.063 4.350 0.019 0.000 0.195 198 E C 1.743 178.420 176.600 0.128 0.000 0.991 198 E CA 1.402 57.883 56.400 0.135 0.000 0.810 198 E CB -0.279 29.483 29.700 0.104 0.000 0.742 198 E HN 0.519 nan 8.360 nan 0.000 0.466 199 H N 1.318 120.417 119.070 0.049 0.000 2.353 199 H HA -0.116 4.451 4.556 0.019 0.000 0.300 199 H C 1.158 176.503 175.328 0.027 0.000 1.090 199 H CA 2.129 58.192 56.048 0.024 0.000 1.327 199 H CB 0.023 29.787 29.762 0.003 0.000 1.383 199 H HN 0.079 nan 8.280 nan 0.000 0.508 200 D N -0.506 119.865 120.400 -0.048 0.000 2.213 200 D HA -0.051 4.601 4.640 0.019 0.000 0.205 200 D C 2.081 178.359 176.300 -0.037 0.000 0.961 200 D CA 0.697 54.641 54.000 -0.094 0.000 0.853 200 D CB -0.186 40.624 40.800 0.017 0.000 0.967 200 D HN 0.297 nan 8.370 nan 0.000 0.496 201 L N 1.105 122.344 121.223 0.026 0.000 2.187 201 L HA -0.160 4.192 4.340 0.019 0.000 0.213 201 L C 1.469 178.332 176.870 -0.013 0.000 1.100 201 L CA 1.792 56.643 54.840 0.018 0.000 0.765 201 L CB -0.242 41.838 42.059 0.035 0.000 0.904 201 L HN 0.020 nan 8.230 nan 0.000 0.437 202 E N -1.383 118.797 120.200 -0.032 0.000 2.140 202 E HA -0.058 4.304 4.350 0.019 0.000 0.191 202 E C 2.040 178.600 176.600 -0.068 0.000 0.973 202 E CA 0.924 57.300 56.400 -0.041 0.000 0.829 202 E CB -0.035 29.647 29.700 -0.030 0.000 0.781 202 E HN 0.363 nan 8.360 nan 0.000 0.466 203 V N 1.301 121.143 119.914 -0.120 0.000 3.026 203 V HA -0.206 3.926 4.120 0.019 0.000 0.265 203 V C 1.845 177.899 176.094 -0.066 0.000 1.121 203 V CA 1.623 63.852 62.300 -0.119 0.000 1.142 203 V CB -0.543 31.174 31.823 -0.176 0.000 0.730 203 V HN 0.289 nan 8.190 nan 0.000 0.503 204 A N 0.766 123.556 122.820 -0.049 0.000 1.884 204 A HA -0.093 4.239 4.320 0.019 0.000 0.212 204 A C 2.174 179.744 177.584 -0.024 0.000 1.265 204 A CA 0.792 52.811 52.037 -0.030 0.000 0.626 204 A CB -0.449 18.539 19.000 -0.020 0.000 0.943 204 A HN 0.573 nan 8.150 nan 0.000 0.466 205 Q N 0.725 120.512 119.800 -0.021 0.000 2.449 205 Q HA -0.175 4.177 4.340 0.019 0.000 0.214 205 Q C 1.457 177.447 176.000 -0.016 0.000 0.986 205 Q CA 2.045 57.838 55.803 -0.016 0.000 0.893 205 Q CB -0.838 27.892 28.738 -0.013 0.000 0.940 205 Q HN 0.668 nan 8.270 nan 0.000 0.477 206 T N -2.153 112.388 114.554 -0.021 0.000 2.904 206 T HA 0.014 4.376 4.350 0.019 0.000 0.243 206 T C 0.956 175.646 174.700 -0.016 0.000 1.024 206 T CA 0.607 62.696 62.100 -0.018 0.000 1.158 206 T CB -0.740 68.114 68.868 -0.024 0.000 0.867 206 T HN 0.201 nan 8.240 nan 0.000 0.429 207 T N 3.683 118.225 114.554 -0.019 0.000 2.765 207 T HA 0.521 4.882 4.350 0.019 0.000 0.284 207 T C 0.498 175.191 174.700 -0.012 0.000 0.946 207 T CA -0.143 61.948 62.100 -0.016 0.000 1.185 207 T CB -0.000 68.857 68.868 -0.018 0.000 0.887 207 T HN 0.673 nan 8.240 nan 0.000 0.532 208 A N 4.972 127.786 122.820 -0.009 0.000 2.520 208 A HA 0.333 4.665 4.320 0.019 0.000 0.235 208 A C 0.582 178.162 177.584 -0.006 0.000 1.065 208 A CA -0.477 51.556 52.037 -0.007 0.000 0.764 208 A CB 0.089 19.086 19.000 -0.005 0.000 1.002 208 A HN 0.763 nan 8.150 nan 0.000 0.502 209 L N 2.605 123.824 121.223 -0.007 0.000 2.349 209 L HA 0.251 4.603 4.340 0.019 0.000 0.275 209 L C -1.818 175.051 176.870 -0.003 0.000 1.115 209 L CA -1.136 53.700 54.840 -0.006 0.000 0.820 209 L CB 0.642 42.696 42.059 -0.009 0.000 1.135 209 L HN 0.497 nan 8.230 nan 0.000 0.445 210 P HA 0.024 nan 4.420 nan 0.000 0.259 210 P C -0.645 176.656 177.300 0.001 0.000 1.635 210 P CA -0.289 62.814 63.100 0.006 0.000 1.199 210 P CB -0.253 31.456 31.700 0.017 0.000 1.850 211 D N 1.839 122.237 120.400 -0.003 0.000 2.363 211 D HA -0.043 4.608 4.640 0.019 0.000 0.263 211 D C 0.185 176.480 176.300 -0.009 0.000 1.258 211 D CA 0.076 54.071 54.000 -0.008 0.000 0.907 211 D CB 1.320 42.115 40.800 -0.008 0.000 1.107 211 D HN 0.355 nan 8.370 nan 0.000 0.495 212 E N 1.450 121.640 120.200 -0.016 0.000 2.514 212 E HA 0.022 4.383 4.350 0.019 0.000 0.215 212 E C 0.060 176.643 176.600 -0.029 0.000 0.946 212 E CA -0.511 55.876 56.400 -0.023 0.000 1.038 212 E CB 0.626 30.307 29.700 -0.032 0.000 1.069 212 E HN 0.503 nan 8.360 nan 0.000 0.503 213 D N 0.000 120.383 120.400 -0.028 0.000 6.856 213 D HA 0.000 4.652 4.640 0.019 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