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_G 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 0.000 175.899 176.000 -0.168 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 3.676 123.448 119.914 -0.236 0.000 2.775 9 V HA 0.445 4.565 4.120 0.000 0.000 0.299 9 V C 0.064 175.822 176.094 -0.560 0.000 1.062 9 V CA 0.117 62.184 62.300 -0.388 0.000 1.063 9 V CB 1.636 33.193 31.823 -0.442 0.000 0.994 9 V HN 0.747 nan 8.190 nan 0.000 0.483 10 Q N 2.431 121.833 119.800 -0.662 0.000 2.359 10 Q HA 0.593 4.933 4.340 0.000 0.000 0.274 10 Q C -1.941 173.703 176.000 -0.594 0.000 1.074 10 Q CA -0.509 54.958 55.803 -0.560 0.000 0.810 10 Q CB 2.711 31.320 28.738 -0.214 0.000 1.342 10 Q HN 0.610 nan 8.270 nan 0.000 0.427 11 F N 1.119 121.032 119.950 -0.061 0.000 2.539 11 F HA 0.359 4.886 4.527 0.000 0.000 0.318 11 F C -0.074 175.831 175.800 0.175 0.000 1.135 11 F CA -0.958 57.060 58.000 0.030 0.000 0.915 11 F CB 1.537 40.527 39.000 -0.016 0.000 1.176 11 F HN 0.225 nan 8.300 nan 0.000 0.440 12 K N 4.317 124.916 120.400 0.332 0.000 2.310 12 K HA 0.491 4.811 4.320 0.000 0.000 0.290 12 K C -1.256 175.483 176.600 0.232 0.000 1.077 12 K CA -0.523 55.906 56.287 0.236 0.000 0.922 12 K CB 0.554 33.072 32.500 0.031 0.000 1.057 12 K HN 0.624 nan 8.250 nan 0.000 0.479 13 L N 5.223 126.648 121.223 0.336 0.000 2.322 13 L HA 0.389 4.729 4.340 0.000 0.000 0.281 13 L C -1.332 175.676 176.870 0.230 0.000 1.014 13 L CA -0.566 54.446 54.840 0.286 0.000 0.815 13 L CB 1.698 43.988 42.059 0.384 0.000 1.247 13 L HN 0.309 nan 8.230 nan 0.000 0.421 14 V N 5.915 125.915 119.914 0.142 0.000 2.383 14 V HA 0.361 4.481 4.120 0.000 0.000 0.275 14 V C -0.094 176.082 176.094 0.135 0.000 1.036 14 V CA -0.502 61.899 62.300 0.167 0.000 0.889 14 V CB 1.067 32.992 31.823 0.170 0.000 0.985 14 V HN 0.705 nan 8.190 nan 0.000 0.459 15 L N 7.169 128.481 121.223 0.149 0.000 2.265 15 L HA 0.711 5.051 4.340 0.000 0.000 0.289 15 L C -0.345 176.515 176.870 -0.016 0.000 1.033 15 L CA 0.319 55.195 54.840 0.060 0.000 0.814 15 L CB 1.360 43.486 42.059 0.111 0.000 1.203 15 L HN 0.463 nan 8.230 nan 0.000 0.423 16 V N 4.034 123.874 119.914 -0.123 0.000 3.040 16 V HA 1.032 5.152 4.120 0.000 0.000 0.312 16 V C 0.089 175.832 176.094 -0.586 0.000 1.115 16 V CA 0.134 62.224 62.300 -0.350 0.000 0.998 16 V CB 2.016 33.694 31.823 -0.241 0.000 1.042 16 V HN 1.037 nan 8.190 nan 0.000 0.433 17 G N 1.982 110.087 108.800 -1.159 0.000 2.353 17 G HA2 0.260 4.220 3.960 0.000 0.000 0.308 17 G HA3 0.260 4.220 3.960 0.000 0.000 0.308 17 G C -1.747 172.915 174.900 -0.396 0.000 1.418 17 G CA -0.885 43.669 45.100 -0.910 0.000 0.966 17 G HN 0.602 nan 8.290 nan 0.000 0.638 18 D N -0.302 120.211 120.400 0.189 0.000 2.362 18 D HA 0.460 5.101 4.640 0.000 0.000 0.238 18 D C 1.284 177.674 176.300 0.151 0.000 1.212 18 D CA 1.287 55.494 54.000 0.346 0.000 0.902 18 D CB 0.641 41.662 40.800 0.369 0.000 1.180 18 D HN 0.742 nan 8.370 nan 0.000 0.445 19 G N -0.896 108.003 108.800 0.166 0.000 2.441 19 G HA2 0.409 4.369 3.960 0.000 0.000 0.243 19 G HA3 0.409 4.369 3.960 0.000 0.000 0.243 19 G C 0.987 175.867 174.900 -0.033 0.000 1.281 19 G CA -0.031 45.136 45.100 0.112 0.000 0.854 19 G HN 0.780 nan 8.290 nan 0.000 0.560 20 G N 1.003 109.653 108.800 -0.251 0.000 2.162 20 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 20 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 20 G C 1.268 176.031 174.900 -0.229 0.000 0.976 20 G CA 1.417 46.201 45.100 -0.527 0.000 0.655 20 G HN 1.675 nan 8.290 nan 0.000 0.533 21 T N -2.926 111.568 114.554 -0.099 0.000 3.043 21 T HA 0.416 4.766 4.350 0.000 0.000 0.263 21 T C 2.230 176.905 174.700 -0.042 0.000 1.094 21 T CA 1.784 63.859 62.100 -0.041 0.000 1.127 21 T CB 0.332 69.207 68.868 0.011 0.000 0.905 21 T HN 2.127 nan 8.240 nan 0.000 0.490 22 G N 1.107 109.889 108.800 -0.030 0.000 2.198 22 G HA2 -0.177 3.783 3.960 0.000 0.000 0.156 22 G HA3 -0.177 3.783 3.960 0.000 0.000 0.156 22 G C 0.774 175.732 174.900 0.097 0.000 1.012 22 G CA 0.141 45.265 45.100 0.040 0.000 0.692 22 G HN 0.466 nan 8.290 nan 0.000 0.492 23 K N 0.001 120.433 120.400 0.053 0.000 2.020 23 K HA -0.112 4.208 4.320 0.000 0.000 0.212 23 K C 2.435 179.151 176.600 0.193 0.000 1.050 23 K CA 1.994 58.336 56.287 0.091 0.000 0.929 23 K CB -0.382 32.136 32.500 0.031 0.000 0.714 23 K HN 0.288 nan 8.250 nan 0.000 0.443 24 T N 0.761 115.404 114.554 0.149 0.000 2.777 24 T HA -0.085 4.265 4.350 0.000 0.000 0.266 24 T C 1.944 176.723 174.700 0.132 0.000 1.040 24 T CA 1.645 63.830 62.100 0.141 0.000 1.141 24 T CB -0.286 68.653 68.868 0.119 0.000 0.868 24 T HN 0.293 nan 8.240 nan 0.000 0.444 25 T N 1.820 116.454 114.554 0.134 0.000 2.833 25 T HA -0.052 4.298 4.350 0.000 0.000 0.269 25 T C 1.509 176.346 174.700 0.227 0.000 1.054 25 T CA 0.859 63.030 62.100 0.118 0.000 1.135 25 T CB -0.435 68.495 68.868 0.103 0.000 0.869 25 T HN 0.356 nan 8.240 nan 0.000 0.466 26 F N 2.055 122.094 119.950 0.149 0.000 2.084 26 F HA -0.105 4.422 4.527 0.000 0.000 0.296 26 F C 2.254 178.231 175.800 0.295 0.000 1.111 26 F CA 0.868 59.008 58.000 0.234 0.000 1.224 26 F CB -0.674 38.437 39.000 0.186 0.000 0.991 26 F HN -0.091 nan 8.300 nan 0.000 0.471 27 V N 0.460 120.521 119.914 0.246 0.000 2.332 27 V HA -0.317 3.803 4.120 0.000 0.000 0.248 27 V C 2.405 178.490 176.094 -0.015 0.000 1.055 27 V CA 2.221 64.583 62.300 0.102 0.000 1.038 27 V CB -0.860 31.043 31.823 0.133 0.000 0.651 27 V HN 0.214 nan 8.190 nan 0.000 0.450 28 K N 0.608 120.994 120.400 -0.023 0.000 2.032 28 K HA -0.221 4.099 4.320 0.000 0.000 0.209 28 K C 2.282 178.860 176.600 -0.035 0.000 1.048 28 K CA 1.847 58.094 56.287 -0.066 0.000 0.927 28 K CB -0.415 32.056 32.500 -0.048 0.000 0.712 28 K HN 0.383 nan 8.250 nan 0.000 0.441 29 R N -0.915 119.587 120.500 0.003 0.000 2.091 29 R HA -0.149 4.191 4.340 0.000 0.000 0.238 29 R C 1.882 178.143 176.300 -0.065 0.000 1.136 29 R CA 1.939 58.025 56.100 -0.022 0.000 0.959 29 R CB -0.401 29.895 30.300 -0.007 0.000 0.856 29 R HN 0.393 nan 8.270 nan 0.000 0.437 30 H N -0.788 118.233 119.070 -0.082 0.000 2.462 30 H HA -0.027 4.529 4.556 0.000 0.000 0.292 30 H C 0.827 176.070 175.328 -0.142 0.000 1.049 30 H CA 1.586 57.578 56.048 -0.093 0.000 1.334 30 H CB 0.269 29.894 29.762 -0.228 0.000 1.404 30 H HN 0.250 nan 8.280 nan 0.000 0.544 31 L N -3.398 117.801 121.223 -0.039 0.000 2.769 31 L HA 0.430 4.770 4.340 0.000 0.000 0.240 31 L C 0.800 177.624 176.870 -0.078 0.000 1.163 31 L CA 0.240 55.028 54.840 -0.088 0.000 0.962 31 L CB 0.113 42.108 42.059 -0.107 0.000 1.258 31 L HN -0.076 nan 8.230 nan 0.000 0.513 32 T N -1.394 113.121 114.554 -0.065 0.000 3.417 32 T HA 0.452 4.802 4.350 0.000 0.000 0.279 32 T C 1.228 175.899 174.700 -0.049 0.000 0.918 32 T CA 0.602 62.668 62.100 -0.056 0.000 1.005 32 T CB 0.569 69.404 68.868 -0.054 0.000 1.212 32 T HN 0.376 nan 8.240 nan 0.000 0.510 33 G N 2.340 111.108 108.800 -0.052 0.000 2.232 33 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 33 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 33 G C 0.063 174.940 174.900 -0.038 0.000 0.996 33 G CA 0.328 45.391 45.100 -0.062 0.000 0.626 33 G HN 0.751 nan 8.290 nan 0.000 0.509 34 E N -0.378 119.813 120.200 -0.015 0.000 2.369 34 E HA 0.562 4.912 4.350 0.000 0.000 0.255 34 E C -0.681 175.973 176.600 0.091 0.000 1.172 34 E CA -0.735 55.678 56.400 0.021 0.000 0.932 34 E CB 0.861 30.558 29.700 -0.006 0.000 1.040 34 E HN 0.553 nan 8.360 nan 0.000 0.454 35 F N 1.578 121.500 119.950 -0.047 0.000 2.532 35 F HA 0.260 4.787 4.527 0.000 0.000 0.365 35 F C -0.823 174.970 175.800 -0.011 0.000 1.112 35 F CA -1.254 56.727 58.000 -0.032 0.000 1.082 35 F CB 1.139 40.115 39.000 -0.039 0.000 1.319 35 F HN 0.498 nan 8.300 nan 0.000 0.457 36 E N 4.774 124.694 120.200 -0.467 0.000 2.351 36 E HA 0.086 4.436 4.350 0.000 0.000 0.266 36 E C 0.363 176.532 176.600 -0.717 0.000 1.031 36 E CA 0.205 56.345 56.400 -0.434 0.000 0.911 36 E CB 0.685 30.254 29.700 -0.218 0.000 0.986 36 E HN 0.739 nan 8.360 nan 0.000 0.446 37 K N 2.971 123.074 120.400 -0.496 0.000 2.374 37 K HA 0.214 4.534 4.320 0.000 0.000 0.196 37 K C 0.065 176.582 176.600 -0.138 0.000 1.023 37 K CA -0.248 55.817 56.287 -0.370 0.000 1.103 37 K CB 0.487 32.882 32.500 -0.175 0.000 0.848 37 K HN 0.019 nan 8.250 nan 0.000 0.528 38 K N 1.732 122.072 120.400 -0.100 0.000 2.213 38 K HA 0.119 4.439 4.320 0.000 0.000 0.270 38 K C -1.224 175.411 176.600 0.060 0.000 1.002 38 K CA -0.835 55.444 56.287 -0.013 0.000 0.868 38 K CB 0.907 33.392 32.500 -0.025 0.000 1.093 38 K HN 0.010 nan 8.250 nan 0.000 0.454 39 Y N 3.180 123.454 120.300 -0.045 0.000 2.436 39 Y HA 0.180 4.730 4.550 0.000 0.000 0.343 39 Y C -0.654 175.237 175.900 -0.015 0.000 1.008 39 Y CA -0.739 57.346 58.100 -0.025 0.000 1.241 39 Y CB 0.463 38.920 38.460 -0.005 0.000 1.153 39 Y HN 0.165 nan 8.280 nan 0.000 0.521 40 V N 7.417 127.288 119.914 -0.071 0.000 2.385 40 V HA 0.490 4.610 4.120 0.000 0.000 0.277 40 V C 0.190 176.172 176.094 -0.187 0.000 1.012 40 V CA -0.967 61.203 62.300 -0.216 0.000 0.832 40 V CB 0.487 32.262 31.823 -0.080 0.000 1.028 40 V HN 1.062 nan 8.190 nan 0.000 0.436 41 A N 3.885 126.453 122.820 -0.420 0.000 2.613 41 A HA 0.337 4.657 4.320 0.000 0.000 0.230 41 A C 0.713 178.289 177.584 -0.013 0.000 1.051 41 A CA 0.649 52.605 52.037 -0.134 0.000 0.754 41 A CB -0.046 18.852 19.000 -0.170 0.000 0.979 41 A HN 0.712 nan 8.150 nan 0.000 0.510 42 T N 2.793 117.383 114.554 0.060 0.000 2.799 42 T HA 0.482 4.832 4.350 0.000 0.000 0.286 42 T C -0.409 174.312 174.700 0.034 0.000 0.973 42 T CA -0.191 61.935 62.100 0.045 0.000 1.035 42 T CB 0.596 69.500 68.868 0.060 0.000 0.932 42 T HN 0.356 nan 8.240 nan 0.000 0.469 43 L N 3.832 125.066 121.223 0.018 0.000 2.265 43 L HA 0.566 4.906 4.340 0.000 0.000 0.289 43 L C 1.236 178.127 176.870 0.035 0.000 1.033 43 L CA 0.748 55.604 54.840 0.027 0.000 0.814 43 L CB 0.277 42.345 42.059 0.015 0.000 1.203 43 L HN 1.008 nan 8.230 nan 0.000 0.423 44 G N 3.016 111.863 108.800 0.077 0.000 2.720 44 G HA2 -0.203 3.757 3.960 0.000 0.000 0.293 44 G HA3 -0.203 3.757 3.960 0.000 0.000 0.293 44 G C -0.292 174.614 174.900 0.010 0.000 1.256 44 G CA 0.122 45.306 45.100 0.139 0.000 0.974 44 G HN 0.786 nan 8.290 nan 0.000 0.551 45 V N 0.951 120.817 119.914 -0.080 0.000 2.969 45 V HA 0.675 4.795 4.120 0.000 0.000 0.304 45 V C -1.612 174.336 176.094 -0.243 0.000 1.192 45 V CA -0.275 61.868 62.300 -0.261 0.000 0.962 45 V CB 1.959 33.466 31.823 -0.527 0.000 1.045 45 V HN 0.817 nan 8.190 nan 0.000 0.428 46 E N 4.008 124.044 120.200 -0.273 0.000 2.216 46 E HA 0.485 4.835 4.350 0.000 0.000 0.260 46 E C -1.297 174.960 176.600 -0.572 0.000 0.880 46 E CA -0.611 55.559 56.400 -0.385 0.000 0.765 46 E CB 2.407 31.944 29.700 -0.272 0.000 1.174 46 E HN 0.503 nan 8.360 nan 0.000 0.417 47 V N 4.677 124.177 119.914 -0.690 0.000 2.455 47 V HA 0.124 4.244 4.120 0.000 0.000 0.273 47 V C -0.181 175.580 176.094 -0.555 0.000 1.045 47 V CA -0.170 61.726 62.300 -0.674 0.000 0.976 47 V CB 0.236 31.587 31.823 -0.787 0.000 0.993 47 V HN 0.611 nan 8.190 nan 0.000 0.475 48 H N 6.056 125.084 119.070 -0.071 0.000 2.589 48 H HA 0.401 4.957 4.556 0.000 0.000 0.335 48 H C -2.574 172.770 175.328 0.027 0.000 1.019 48 H CA -1.978 54.059 56.048 -0.019 0.000 1.213 48 H CB 2.498 32.264 29.762 0.008 0.000 1.472 48 H HN 0.417 nan 8.280 nan 0.000 0.508 49 P HA 0.283 nan 4.420 nan 0.000 0.292 49 P C -0.631 176.670 177.300 0.001 0.000 1.287 49 P CA -0.446 62.696 63.100 0.069 0.000 0.800 49 P CB 1.482 33.196 31.700 0.024 0.000 0.945 50 L N 3.947 125.155 121.223 -0.025 0.000 2.381 50 L HA 0.538 4.878 4.340 0.000 0.000 0.274 50 L C 0.408 177.092 176.870 -0.310 0.000 0.988 50 L CA -1.209 53.489 54.840 -0.235 0.000 0.824 50 L CB 2.287 44.140 42.059 -0.343 0.000 1.263 50 L HN 0.210 nan 8.230 nan 0.000 0.410 51 V N -0.254 119.384 119.914 -0.460 0.000 2.769 51 V HA 0.705 4.825 4.120 0.000 0.000 0.312 51 V C -1.086 174.599 176.094 -0.681 0.000 1.058 51 V CA -0.451 61.608 62.300 -0.402 0.000 0.952 51 V CB 2.076 33.746 31.823 -0.255 0.000 1.019 51 V HN 0.488 nan 8.190 nan 0.000 0.445 52 F N 1.197 121.078 119.950 -0.116 0.000 2.588 52 F HA 0.646 5.174 4.527 0.000 0.000 0.310 52 F C -0.243 175.494 175.800 -0.105 0.000 1.082 52 F CA -0.546 57.386 58.000 -0.113 0.000 0.929 52 F CB 2.033 40.977 39.000 -0.094 0.000 1.254 52 F HN 0.644 nan 8.300 nan 0.000 0.455 53 H N -0.004 119.207 119.070 0.234 0.000 2.488 53 H HA 0.568 5.124 4.556 0.000 0.000 0.322 53 H C 0.038 175.537 175.328 0.285 0.000 1.078 53 H CA -0.395 55.769 56.048 0.192 0.000 1.260 53 H CB 1.387 31.213 29.762 0.108 0.000 1.425 53 H HN 0.652 nan 8.280 nan 0.000 0.471 54 T N -0.702 114.026 114.554 0.290 0.000 2.910 54 T HA 0.129 4.479 4.350 0.000 0.000 0.287 54 T C 1.222 176.016 174.700 0.158 0.000 1.050 54 T CA -1.078 61.168 62.100 0.243 0.000 1.011 54 T CB 1.119 70.102 68.868 0.192 0.000 1.195 54 T HN 0.694 nan 8.240 nan 0.000 0.540 55 N N 0.370 119.137 118.700 0.110 0.000 2.585 55 N HA -0.116 4.624 4.740 0.000 0.000 0.188 55 N C 0.948 176.497 175.510 0.063 0.000 1.102 55 N CA 0.426 53.522 53.050 0.077 0.000 0.920 55 N CB -0.122 38.395 38.487 0.051 0.000 0.963 55 N HN 0.603 nan 8.380 nan 0.000 0.447 56 R N 0.004 120.543 120.500 0.066 0.000 2.577 56 R HA 0.303 4.643 4.340 0.000 0.000 0.344 56 R C 0.327 176.656 176.300 0.048 0.000 1.037 56 R CA 0.229 56.359 56.100 0.050 0.000 1.102 56 R CB 0.827 31.152 30.300 0.042 0.000 1.313 56 R HN 0.298 nan 8.270 nan 0.000 0.561 57 G N 1.918 110.757 108.800 0.064 0.000 2.525 57 G HA2 -0.152 3.808 3.960 0.000 0.000 0.685 57 G HA3 -0.152 3.808 3.960 0.000 0.000 0.685 57 G C -3.066 171.834 174.900 0.001 0.000 1.290 57 G CA -1.218 43.908 45.100 0.043 0.000 0.915 57 G HN -0.050 nan 8.290 nan 0.000 0.548 58 P HA 0.578 nan 4.420 nan 0.000 0.285 58 P C -0.048 177.136 177.300 -0.194 0.000 1.259 58 P CA -0.234 62.682 63.100 -0.306 0.000 0.794 58 P CB 1.074 32.469 31.700 -0.507 0.000 0.940 59 I N -0.635 119.843 120.570 -0.153 0.000 2.689 59 I HA 0.639 4.809 4.170 0.000 0.000 0.299 59 I C -0.758 175.226 176.117 -0.221 0.000 1.059 59 I CA -1.311 59.871 61.300 -0.197 0.000 1.055 59 I CB 3.069 41.008 38.000 -0.102 0.000 1.243 59 I HN 0.166 nan 8.210 nan 0.000 0.425 60 K N 4.874 125.072 120.400 -0.336 0.000 2.323 60 K HA 0.504 4.825 4.320 0.000 0.000 0.259 60 K C -2.036 174.424 176.600 -0.234 0.000 0.947 60 K CA -0.530 55.620 56.287 -0.229 0.000 0.819 60 K CB 1.532 33.931 32.500 -0.168 0.000 1.109 60 K HN 0.641 nan 8.250 nan 0.000 0.429 61 F N 3.093 123.126 119.950 0.137 0.000 2.385 61 F HA 0.280 4.807 4.527 0.000 0.000 0.360 61 F C 0.521 176.449 175.800 0.213 0.000 1.122 61 F CA -0.829 57.334 58.000 0.272 0.000 1.090 61 F CB 1.102 40.338 39.000 0.395 0.000 1.150 61 F HN 0.377 nan 8.300 nan 0.000 0.472 62 N N 3.825 122.771 118.700 0.411 0.000 2.521 62 N HA 0.151 4.891 4.740 0.000 0.000 0.236 62 N C -0.687 175.139 175.510 0.526 0.000 1.067 62 N CA -0.089 53.186 53.050 0.374 0.000 0.939 62 N CB 1.299 40.006 38.487 0.366 0.000 1.201 62 N HN 0.209 nan 8.380 nan 0.000 0.511 63 V N 2.374 122.555 119.914 0.445 0.000 2.508 63 V HA 0.064 4.184 4.120 0.000 0.000 0.281 63 V C -0.114 176.231 176.094 0.418 0.000 1.041 63 V CA -0.379 62.200 62.300 0.465 0.000 1.016 63 V CB 0.227 32.294 31.823 0.407 0.000 0.984 63 V HN 0.507 nan 8.190 nan 0.000 0.478 64 W N 3.351 124.722 121.300 0.118 0.000 2.289 64 W HA 0.347 5.007 4.660 0.000 0.000 0.342 64 W C 0.296 176.806 176.519 -0.015 0.000 0.958 64 W CA -1.209 56.149 57.345 0.021 0.000 1.492 64 W CB 0.323 29.795 29.460 0.021 0.000 1.336 64 W HN 0.513 nan 8.180 nan 0.000 0.371 65 D N 2.604 123.081 120.400 0.127 0.000 2.346 65 D HA 0.058 4.698 4.640 0.000 0.000 0.260 65 D C 0.530 176.807 176.300 -0.039 0.000 1.252 65 D CA 0.424 54.479 54.000 0.091 0.000 0.895 65 D CB 0.783 41.679 40.800 0.161 0.000 1.097 65 D HN 0.275 nan 8.370 nan 0.000 0.489 66 T N 0.448 114.958 114.554 -0.074 0.000 2.936 66 T HA 0.722 5.072 4.350 0.000 0.000 0.282 66 T C 0.088 174.750 174.700 -0.062 0.000 1.003 66 T CA -1.013 60.978 62.100 -0.181 0.000 1.005 66 T CB 1.484 70.231 68.868 -0.203 0.000 1.097 66 T HN 0.331 nan 8.240 nan 0.000 0.532 67 A N 0.211 123.030 122.820 -0.002 0.000 2.328 67 A HA 0.623 4.943 4.320 0.000 0.000 0.284 67 A C 1.350 179.004 177.584 0.116 0.000 1.160 67 A CA -0.370 51.710 52.037 0.073 0.000 0.818 67 A CB 0.017 19.078 19.000 0.101 0.000 1.087 67 A HN 1.192 nan 8.150 nan 0.000 0.504 68 G N 0.637 109.508 108.800 0.118 0.000 2.920 68 G HA2 0.163 4.123 3.960 0.000 0.000 0.208 68 G HA3 0.163 4.123 3.960 0.000 0.000 0.208 68 G C 0.848 175.901 174.900 0.255 0.000 1.159 68 G CA 0.312 45.532 45.100 0.200 0.000 0.784 68 G HN 0.697 nan 8.290 nan 0.000 0.535 69 Q N 0.197 120.102 119.800 0.175 0.000 2.391 69 Q HA 0.151 4.491 4.340 0.000 0.000 0.211 69 Q C 0.720 176.758 176.000 0.063 0.000 0.908 69 Q CA 0.088 55.960 55.803 0.114 0.000 0.920 69 Q CB 0.412 29.207 28.738 0.096 0.000 1.056 69 Q HN 0.518 nan 8.270 nan 0.000 0.523 70 E N 1.456 121.717 120.200 0.103 0.000 2.415 70 E HA 0.025 4.375 4.350 0.000 0.000 0.263 70 E C -0.492 176.060 176.600 -0.080 0.000 0.995 70 E CA 0.110 56.545 56.400 0.059 0.000 0.915 70 E CB 0.535 30.323 29.700 0.147 0.000 0.951 70 E HN 0.068 nan 8.360 nan 0.000 0.449 71 K N 2.364 122.677 120.400 -0.145 0.000 2.319 71 K HA 0.083 4.404 4.320 0.000 0.000 0.265 71 K C -0.246 176.183 176.600 -0.284 0.000 1.000 71 K CA -0.091 56.007 56.287 -0.315 0.000 0.943 71 K CB 0.342 32.766 32.500 -0.127 0.000 0.950 71 K HN 0.291 nan 8.250 nan 0.000 0.485 72 F N 0.522 120.419 119.950 -0.088 0.000 2.518 72 F HA 0.308 4.835 4.527 0.000 0.000 0.359 72 F C 1.324 177.131 175.800 0.011 0.000 1.118 72 F CA 0.537 58.510 58.000 -0.046 0.000 1.287 72 F CB 0.560 39.462 39.000 -0.164 0.000 1.132 72 F HN 0.612 nan 8.300 nan 0.000 0.587 73 G N 0.644 109.579 108.800 0.225 0.000 2.320 73 G HA2 0.356 4.316 3.960 0.000 0.000 0.297 73 G HA3 0.356 4.316 3.960 0.000 0.000 0.297 73 G C 0.394 175.344 174.900 0.084 0.000 1.344 73 G CA -0.411 44.765 45.100 0.127 0.000 0.851 73 G HN 0.861 nan 8.290 nan 0.000 0.567 74 G N -0.698 108.130 108.800 0.047 0.000 2.509 74 G HA2 0.073 4.033 3.960 0.000 0.000 0.218 74 G HA3 0.073 4.033 3.960 0.000 0.000 0.218 74 G C 1.689 176.564 174.900 -0.040 0.000 1.124 74 G CA 1.057 46.166 45.100 0.016 0.000 0.776 74 G HN 0.529 nan 8.290 nan 0.000 0.547 75 L N 0.114 121.307 121.223 -0.050 0.000 2.201 75 L HA 0.020 4.360 4.340 0.000 0.000 0.212 75 L C 2.299 179.040 176.870 -0.214 0.000 1.105 75 L CA 0.808 55.590 54.840 -0.096 0.000 0.775 75 L CB 0.003 42.023 42.059 -0.063 0.000 0.913 75 L HN 0.323 nan 8.230 nan 0.000 0.440 76 R N -2.011 118.339 120.500 -0.249 0.000 3.039 76 R HA 0.166 4.506 4.340 0.000 0.000 0.336 76 R C 0.091 175.987 176.300 -0.674 0.000 1.258 76 R CA -0.190 55.573 56.100 -0.562 0.000 1.125 76 R CB -0.140 29.916 30.300 -0.406 0.000 1.427 76 R HN -0.022 nan 8.270 nan 0.000 0.588 77 D N 0.890 121.059 120.400 -0.386 0.000 2.213 77 D HA -0.017 4.624 4.640 0.000 0.000 0.205 77 D C 2.040 178.207 176.300 -0.220 0.000 0.961 77 D CA 1.328 55.189 54.000 -0.232 0.000 0.853 77 D CB -0.077 40.686 40.800 -0.061 0.000 0.967 77 D HN 0.515 nan 8.370 nan 0.000 0.496 78 G N 0.156 108.810 108.800 -0.244 0.000 2.475 78 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 78 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 78 G C 1.165 176.064 174.900 -0.002 0.000 1.125 78 G CA 0.702 45.747 45.100 -0.092 0.000 0.755 78 G HN 0.239 nan 8.290 nan 0.000 0.565 79 Y N -0.158 120.060 120.300 -0.136 0.000 2.200 79 Y HA -0.000 4.550 4.550 0.000 0.000 0.290 79 Y C 2.551 178.350 175.900 -0.168 0.000 1.137 79 Y CA 0.268 58.299 58.100 -0.114 0.000 1.163 79 Y CB -1.089 37.326 38.460 -0.075 0.000 0.988 79 Y HN 0.410 nan 8.280 nan 0.000 0.518 80 Y N -0.880 119.463 120.300 0.072 0.000 2.243 80 Y HA -0.037 4.513 4.550 0.000 0.000 0.293 80 Y C 1.469 177.322 175.900 -0.077 0.000 1.124 80 Y CA -0.594 57.501 58.100 -0.008 0.000 1.159 80 Y CB 0.090 38.578 38.460 0.047 0.000 1.008 80 Y HN -0.109 nan 8.280 nan 0.000 0.527 81 I N 2.945 123.564 120.570 0.082 0.000 2.989 81 I HA -0.309 3.861 4.170 0.000 0.000 0.311 81 I C 0.706 176.802 176.117 -0.034 0.000 1.221 81 I CA 1.257 62.570 61.300 0.023 0.000 1.449 81 I CB 0.126 38.130 38.000 0.007 0.000 1.325 81 I HN 0.634 nan 8.210 nan 0.000 0.557 82 Q N 2.547 122.342 119.800 -0.008 0.000 2.468 82 Q HA -0.251 4.089 4.340 0.000 0.000 0.256 82 Q C 0.294 176.275 176.000 -0.031 0.000 0.984 82 Q CA 0.840 56.636 55.803 -0.012 0.000 1.110 82 Q CB -1.272 27.462 28.738 -0.007 0.000 1.527 82 Q HN 0.800 nan 8.270 nan 0.000 0.535 83 A N 0.222 123.018 122.820 -0.040 0.000 2.327 83 A HA 0.250 4.570 4.320 0.000 0.000 0.255 83 A C 0.821 178.416 177.584 0.018 0.000 1.099 83 A CA 0.423 52.437 52.037 -0.039 0.000 0.801 83 A CB 0.432 19.417 19.000 -0.025 0.000 1.062 83 A HN 0.404 nan 8.150 nan 0.000 0.496 84 Q N -1.495 118.337 119.800 0.054 0.000 2.126 84 Q HA 0.264 4.604 4.340 0.000 0.000 0.233 84 Q C -0.484 175.539 176.000 0.038 0.000 0.788 84 Q CA 0.385 56.221 55.803 0.055 0.000 0.968 84 Q CB 0.835 29.638 28.738 0.107 0.000 1.163 84 Q HN 0.970 nan 8.270 nan 0.000 0.471 85 C N -2.751 116.591 119.300 0.071 0.000 3.216 85 C HA 0.960 5.420 4.460 0.000 0.000 0.346 85 C C -1.375 173.664 174.990 0.081 0.000 1.384 85 C CA -0.807 58.260 59.018 0.081 0.000 1.208 85 C CB 1.054 28.863 27.740 0.114 0.000 1.483 85 C HN 0.217 nan 8.230 nan 0.000 0.453 86 A N 0.204 123.066 122.820 0.070 0.000 2.601 86 A HA 0.887 5.207 4.320 0.000 0.000 0.291 86 A C -1.848 175.742 177.584 0.010 0.000 1.075 86 A CA -0.508 51.554 52.037 0.042 0.000 0.671 86 A CB 0.893 19.902 19.000 0.014 0.000 1.277 86 A HN 1.262 nan 8.150 nan 0.000 0.417 87 I N 1.134 121.687 120.570 -0.028 0.000 2.499 87 I HA 0.408 4.578 4.170 0.000 0.000 0.288 87 I C -1.089 174.985 176.117 -0.071 0.000 1.048 87 I CA -0.327 60.919 61.300 -0.089 0.000 1.062 87 I CB 1.864 39.741 38.000 -0.205 0.000 1.238 87 I HN 0.503 nan 8.210 nan 0.000 0.426 88 I N 6.390 126.942 120.570 -0.029 0.000 2.339 88 I HA 0.427 4.597 4.170 0.000 0.000 0.290 88 I C -0.266 175.855 176.117 0.007 0.000 0.994 88 I CA -0.350 60.950 61.300 -0.001 0.000 1.191 88 I CB 1.804 39.880 38.000 0.127 0.000 1.343 88 I HN 0.521 nan 8.210 nan 0.000 0.458 89 M N 7.858 127.429 119.600 -0.048 0.000 2.578 89 M HA 0.650 5.131 4.480 0.000 0.000 0.321 89 M C -1.423 174.976 176.300 0.165 0.000 1.182 89 M CA -0.485 54.803 55.300 -0.020 0.000 0.965 89 M CB 1.951 34.465 32.600 -0.144 0.000 1.694 89 M HN 0.515 nan 8.290 nan 0.000 0.461 90 F N 0.380 120.338 119.950 0.013 0.000 2.686 90 F HA 0.623 5.150 4.527 0.000 0.000 0.311 90 F C -1.825 174.004 175.800 0.048 0.000 1.128 90 F CA -1.174 56.870 58.000 0.073 0.000 0.946 90 F CB 1.003 40.102 39.000 0.165 0.000 1.336 90 F HN 0.462 nan 8.300 nan 0.000 0.457 91 D N 1.646 122.176 120.400 0.215 0.000 2.349 91 D HA 0.268 4.908 4.640 0.000 0.000 0.232 91 D C 0.662 177.047 176.300 0.141 0.000 1.071 91 D CA -0.381 53.645 54.000 0.044 0.000 0.832 91 D CB 2.033 42.873 40.800 0.066 0.000 1.086 91 D HN 0.485 nan 8.370 nan 0.000 0.504 92 V N 3.415 123.301 119.914 -0.047 0.000 2.982 92 V HA -0.186 3.934 4.120 0.000 0.000 0.265 92 V C 2.023 178.156 176.094 0.066 0.000 1.122 92 V CA 2.448 64.773 62.300 0.042 0.000 1.143 92 V CB -0.745 31.037 31.823 -0.069 0.000 0.726 92 V HN 0.812 nan 8.190 nan 0.000 0.507 93 T N -4.330 110.257 114.554 0.056 0.000 3.105 93 T HA 0.174 4.524 4.350 0.000 0.000 0.253 93 T C 0.630 175.373 174.700 0.071 0.000 1.047 93 T CA 0.476 62.605 62.100 0.048 0.000 0.944 93 T CB 0.348 69.232 68.868 0.027 0.000 1.016 93 T HN 0.277 nan 8.240 nan 0.000 0.544 94 S N 0.706 116.475 115.700 0.116 0.000 2.745 94 S HA 0.413 4.883 4.470 0.000 0.000 0.283 94 S C 0.845 175.542 174.600 0.163 0.000 1.170 94 S CA -0.913 57.361 58.200 0.124 0.000 1.119 94 S CB 1.326 64.600 63.200 0.123 0.000 1.035 94 S HN 0.424 nan 8.310 nan 0.000 0.483 95 R N 3.681 124.257 120.500 0.127 0.000 2.096 95 R HA -0.047 4.293 4.340 0.000 0.000 0.235 95 R C 1.394 177.775 176.300 0.134 0.000 1.127 95 R CA 2.088 58.273 56.100 0.143 0.000 0.968 95 R CB -0.522 29.839 30.300 0.101 0.000 0.861 95 R HN 0.599 nan 8.270 nan 0.000 0.440 96 V N 0.253 120.228 119.914 0.102 0.000 2.332 96 V HA -0.277 3.843 4.120 0.000 0.000 0.248 96 V C 2.288 178.445 176.094 0.105 0.000 1.055 96 V CA 2.372 64.721 62.300 0.081 0.000 1.038 96 V CB -0.689 31.181 31.823 0.078 0.000 0.651 96 V HN 0.501 nan 8.190 nan 0.000 0.450 97 T N -1.458 113.193 114.554 0.162 0.000 2.759 97 T HA -0.236 4.114 4.350 0.000 0.000 0.269 97 T C 1.726 176.553 174.700 0.211 0.000 1.042 97 T CA 2.003 64.239 62.100 0.227 0.000 1.140 97 T CB -0.247 68.785 68.868 0.273 0.000 0.864 97 T HN 0.632 nan 8.240 nan 0.000 0.455 98 Y N 1.516 121.785 120.300 -0.052 0.000 2.220 98 Y HA 0.097 4.647 4.550 0.000 0.000 0.291 98 Y C 2.134 177.855 175.900 -0.298 0.000 1.129 98 Y CA 1.204 59.064 58.100 -0.400 0.000 1.161 98 Y CB -0.361 37.824 38.460 -0.460 0.000 0.997 98 Y HN -0.033 nan 8.280 nan 0.000 0.522 99 K N 0.796 121.036 120.400 -0.267 0.000 2.281 99 K HA -0.168 4.152 4.320 0.000 0.000 0.203 99 K C 1.462 177.886 176.600 -0.292 0.000 1.046 99 K CA 1.552 57.640 56.287 -0.331 0.000 0.938 99 K CB -0.420 31.991 32.500 -0.147 0.000 0.737 99 K HN 0.420 nan 8.250 nan 0.000 0.458 100 N N -1.038 117.565 118.700 -0.161 0.000 2.424 100 N HA -0.029 4.711 4.740 0.000 0.000 0.178 100 N C 1.126 176.548 175.510 -0.146 0.000 1.060 100 N CA 0.191 53.175 53.050 -0.110 0.000 0.901 100 N CB 0.295 38.852 38.487 0.117 0.000 0.979 100 N HN -0.132 nan 8.380 nan 0.000 0.451 101 V N 1.768 121.561 119.914 -0.201 0.000 2.278 101 V HA -0.213 3.907 4.120 0.000 0.000 0.251 101 V C -0.742 175.112 176.094 -0.400 0.000 1.062 101 V CA 1.934 64.102 62.300 -0.220 0.000 1.038 101 V CB -1.265 30.243 31.823 -0.526 0.000 0.646 101 V HN 0.256 nan 8.190 nan 0.000 0.447 102 P HA -0.108 nan 4.420 nan 0.000 0.218 102 P C 1.369 178.523 177.300 -0.243 0.000 1.148 102 P CA 1.344 64.183 63.100 -0.436 0.000 0.822 102 P CB -0.136 31.372 31.700 -0.320 0.000 0.784 103 N N -1.995 116.427 118.700 -0.463 0.000 2.216 103 N HA -0.106 4.634 4.740 0.000 0.000 0.183 103 N C 1.715 176.806 175.510 -0.699 0.000 1.017 103 N CA 1.070 53.608 53.050 -0.853 0.000 0.861 103 N CB -0.527 36.981 38.487 -1.632 0.000 0.986 103 N HN 0.329 nan 8.380 nan 0.000 0.428 104 W N 0.789 121.976 121.300 -0.187 0.000 2.409 104 W HA -0.023 4.637 4.660 0.000 0.000 0.299 104 W C 1.365 177.897 176.519 0.021 0.000 1.203 104 W CA 0.175 57.576 57.345 0.093 0.000 1.298 104 W CB -0.306 29.262 29.460 0.179 0.000 1.127 104 W HN 0.083 nan 8.180 nan 0.000 0.528 105 H N 0.667 119.839 119.070 0.171 0.000 3.014 105 H HA 0.255 4.811 4.556 0.000 0.000 0.266 105 H C 0.846 176.231 175.328 0.095 0.000 1.455 105 H CA 0.893 57.033 56.048 0.154 0.000 1.402 105 H CB -0.074 29.858 29.762 0.285 0.000 1.626 105 H HN 0.234 nan 8.280 nan 0.000 0.520 106 R N 2.607 123.101 120.500 -0.010 0.000 1.778 106 R HA -0.133 4.207 4.340 0.000 0.000 0.029 106 R C 0.610 176.891 176.300 -0.032 0.000 0.821 106 R CA 0.580 56.688 56.100 0.013 0.000 3.483 106 R CB -0.585 29.720 30.300 0.008 0.000 0.790 106 R HN 0.461 nan 8.270 nan 0.000 0.574 107 D N 1.006 121.405 120.400 -0.002 0.000 2.117 107 D HA -0.050 4.590 4.640 0.000 0.000 0.197 107 D C 1.749 178.019 176.300 -0.049 0.000 0.987 107 D CA 1.524 55.586 54.000 0.104 0.000 0.829 107 D CB 0.122 41.117 40.800 0.325 0.000 0.961 107 D HN 0.331 nan 8.370 nan 0.000 0.460 108 L N 0.130 121.205 121.223 -0.247 0.000 1.961 108 L HA -0.160 4.180 4.340 0.000 0.000 0.210 108 L C 2.569 179.259 176.870 -0.300 0.000 1.072 108 L CA 1.629 56.169 54.840 -0.501 0.000 0.749 108 L CB -0.552 41.258 42.059 -0.414 0.000 0.889 108 L HN 0.130 nan 8.230 nan 0.000 0.432 109 V N -2.488 117.262 119.914 -0.273 0.000 2.867 109 V HA -0.233 3.887 4.120 0.000 0.000 0.260 109 V C 2.431 178.481 176.094 -0.072 0.000 1.099 109 V CA 1.662 63.860 62.300 -0.170 0.000 1.122 109 V CB -1.044 30.679 31.823 -0.166 0.000 0.708 109 V HN 0.485 nan 8.190 nan 0.000 0.490 110 R N 0.665 121.136 120.500 -0.048 0.000 2.152 110 R HA -0.067 4.273 4.340 0.000 0.000 0.232 110 R C 2.015 178.330 176.300 0.025 0.000 1.117 110 R CA 1.969 58.072 56.100 0.006 0.000 0.981 110 R CB 0.017 30.340 30.300 0.039 0.000 0.870 110 R HN 0.687 nan 8.270 nan 0.000 0.451 111 V N -3.335 116.597 119.914 0.029 0.000 3.572 111 V HA 0.092 4.212 4.120 0.000 0.000 0.260 111 V C 1.362 177.473 176.094 0.028 0.000 1.324 111 V CA 0.162 62.496 62.300 0.056 0.000 1.068 111 V CB 0.498 32.401 31.823 0.134 0.000 0.837 111 V HN 0.314 nan 8.190 nan 0.000 0.450 112 C N 0.308 119.601 119.300 -0.012 0.000 2.611 112 C HA 0.351 4.811 4.460 0.000 0.000 0.282 112 C C 1.442 176.421 174.990 -0.019 0.000 1.321 112 C CA 0.681 59.687 59.018 -0.019 0.000 1.747 112 C CB -0.423 27.285 27.740 -0.052 0.000 2.124 112 C HN 0.832 nan 8.230 nan 0.000 0.531 113 E N 0.024 120.207 120.200 -0.029 0.000 3.132 113 E HA -0.309 4.041 4.350 0.000 0.000 0.362 113 E C -0.001 176.593 176.600 -0.010 0.000 1.473 113 E CA 1.149 57.539 56.400 -0.016 0.000 1.471 113 E CB -1.370 28.329 29.700 -0.002 0.000 1.727 113 E HN 0.543 nan 8.360 nan 0.000 0.509 114 N N 2.079 120.781 118.700 0.004 0.000 2.439 114 N HA 0.321 5.061 4.740 0.000 0.000 0.243 114 N C -0.819 174.699 175.510 0.014 0.000 1.088 114 N CA 0.283 53.343 53.050 0.015 0.000 0.940 114 N CB -0.325 38.171 38.487 0.015 0.000 1.180 114 N HN 0.389 nan 8.380 nan 0.000 0.505 115 I N -0.019 120.566 120.570 0.024 0.000 2.827 115 I HA 0.554 4.724 4.170 0.000 0.000 0.298 115 I C -2.904 173.254 176.117 0.070 0.000 1.235 115 I CA -2.505 58.810 61.300 0.025 0.000 1.021 115 I CB 2.186 40.193 38.000 0.012 0.000 1.259 115 I HN 0.110 nan 8.210 nan 0.000 0.427 116 P HA 0.344 nan 4.420 nan 0.000 0.263 116 P C -1.014 176.437 177.300 0.252 0.000 1.195 116 P CA 0.454 63.670 63.100 0.194 0.000 0.762 116 P CB 0.344 32.081 31.700 0.061 0.000 0.799 117 I N 2.749 123.512 120.570 0.322 0.000 2.569 117 I HA 0.377 4.547 4.170 0.000 0.000 0.290 117 I C -0.474 175.712 176.117 0.115 0.000 1.088 117 I CA -1.157 60.265 61.300 0.202 0.000 1.047 117 I CB 2.403 40.519 38.000 0.192 0.000 1.237 117 I HN 0.079 nan 8.210 nan 0.000 0.421 118 V N 7.237 127.163 119.914 0.020 0.000 2.555 118 V HA 0.599 4.719 4.120 0.000 0.000 0.302 118 V C -1.411 174.640 176.094 -0.071 0.000 1.038 118 V CA -0.613 61.597 62.300 -0.150 0.000 0.887 118 V CB 2.034 33.732 31.823 -0.208 0.000 0.991 118 V HN 0.588 nan 8.190 nan 0.000 0.434 119 L N 7.611 128.809 121.223 -0.043 0.000 2.282 119 L HA 0.706 5.046 4.340 0.000 0.000 0.288 119 L C -0.429 176.404 176.870 -0.063 0.000 1.033 119 L CA 0.248 55.146 54.840 0.097 0.000 0.807 119 L CB 0.687 42.942 42.059 0.326 0.000 1.209 119 L HN 0.888 nan 8.230 nan 0.000 0.423 120 C N 3.831 123.071 119.300 -0.100 0.000 2.322 120 C HA 0.736 5.196 4.460 0.000 0.000 0.324 120 C C 0.777 175.495 174.990 -0.453 0.000 1.284 120 C CA -0.904 57.918 59.018 -0.327 0.000 1.606 120 C CB 0.627 28.140 27.740 -0.379 0.000 2.251 120 C HN 0.990 nan 8.230 nan 0.000 0.502 121 G N 2.961 111.412 108.800 -0.581 0.000 2.475 121 G HA2 0.362 4.322 3.960 0.000 0.000 0.322 121 G HA3 0.362 4.322 3.960 0.000 0.000 0.322 121 G C -0.378 174.210 174.900 -0.518 0.000 1.044 121 G CA 0.007 44.538 45.100 -0.949 0.000 1.047 121 G HN 0.742 nan 8.290 nan 0.000 0.436 122 N N 1.307 119.721 118.700 -0.477 0.000 2.434 122 N HA 0.276 5.016 4.740 0.000 0.000 0.266 122 N C 0.736 176.155 175.510 -0.152 0.000 1.223 122 N CA -0.414 52.500 53.050 -0.226 0.000 0.972 122 N CB 0.486 38.879 38.487 -0.157 0.000 1.207 122 N HN 0.507 nan 8.380 nan 0.000 0.525 123 K N -0.763 119.597 120.400 -0.066 0.000 3.291 123 K HA -0.129 4.191 4.320 0.000 0.000 0.290 123 K C 0.756 177.317 176.600 -0.065 0.000 1.235 123 K CA 0.704 56.965 56.287 -0.043 0.000 0.848 123 K CB -2.371 30.112 32.500 -0.028 0.000 1.295 123 K HN 0.426 nan 8.250 nan 0.000 0.497 124 V N -1.314 118.548 119.914 -0.086 0.000 3.241 124 V HA -0.216 3.904 4.120 0.000 0.000 0.269 124 V C 2.110 178.127 176.094 -0.128 0.000 1.151 124 V CA 1.945 64.175 62.300 -0.117 0.000 1.158 124 V CB -0.416 31.307 31.823 -0.168 0.000 0.764 124 V HN 0.425 nan 8.190 nan 0.000 0.508 125 D N 0.609 120.947 120.400 -0.103 0.000 2.224 125 D HA -0.088 4.553 4.640 0.000 0.000 0.205 125 D C 0.813 177.070 176.300 -0.073 0.000 0.965 125 D CA 0.248 54.188 54.000 -0.100 0.000 0.852 125 D CB -0.092 40.650 40.800 -0.098 0.000 0.947 125 D HN 0.489 nan 8.370 nan 0.000 0.494 126 I N 1.853 122.391 120.570 -0.053 0.000 2.648 126 I HA -0.052 4.118 4.170 0.000 0.000 0.284 126 I C 1.850 177.945 176.117 -0.036 0.000 1.153 126 I CA 0.031 61.311 61.300 -0.034 0.000 1.426 126 I CB 1.044 39.034 38.000 -0.016 0.000 1.381 126 I HN -0.127 nan 8.210 nan 0.000 0.571 127 K N 3.868 124.251 120.400 -0.028 0.000 1.991 127 K HA -0.158 4.162 4.320 0.000 0.000 0.212 127 K C 0.028 176.616 176.600 -0.020 0.000 1.049 127 K CA 1.619 57.890 56.287 -0.027 0.000 0.932 127 K CB -0.033 32.456 32.500 -0.020 0.000 0.717 127 K HN 0.644 nan 8.250 nan 0.000 0.441 128 D N 1.623 122.016 120.400 -0.011 0.000 2.662 128 D HA 0.009 4.649 4.640 0.000 0.000 0.228 128 D C -0.281 176.016 176.300 -0.004 0.000 1.093 128 D CA 0.258 54.255 54.000 -0.005 0.000 1.075 128 D CB 0.020 40.821 40.800 0.002 0.000 1.122 128 D HN 0.145 nan 8.370 nan 0.000 0.475 129 R N 1.144 121.637 120.500 -0.011 0.000 2.543 129 R HA 0.135 4.475 4.340 0.000 0.000 0.277 129 R C 0.620 176.920 176.300 -0.001 0.000 1.074 129 R CA 0.064 56.159 56.100 -0.009 0.000 1.076 129 R CB 0.689 30.976 30.300 -0.022 0.000 0.993 129 R HN 0.117 nan 8.270 nan 0.000 0.459 130 K N 2.075 122.481 120.400 0.010 0.000 2.286 130 K HA 0.144 4.464 4.320 0.000 0.000 0.203 130 K C -0.208 176.391 176.600 -0.001 0.000 1.078 130 K CA 0.232 56.527 56.287 0.014 0.000 0.957 130 K CB 0.733 33.254 32.500 0.034 0.000 1.018 130 K HN 0.284 nan 8.250 nan 0.000 0.484 131 V N 4.289 124.199 119.914 -0.006 0.000 2.322 131 V HA 0.124 4.245 4.120 0.000 0.000 0.258 131 V C -0.322 175.729 176.094 -0.072 0.000 1.074 131 V CA -0.437 61.814 62.300 -0.082 0.000 0.909 131 V CB 0.349 32.078 31.823 -0.157 0.000 1.090 131 V HN 0.162 nan 8.190 nan 0.000 0.486 132 K N 2.993 123.351 120.400 -0.070 0.000 2.237 132 K HA 0.433 4.753 4.320 0.000 0.000 0.270 132 K C 1.455 178.009 176.600 -0.077 0.000 1.015 132 K CA 0.161 56.416 56.287 -0.053 0.000 0.949 132 K CB 1.125 33.603 32.500 -0.036 0.000 0.976 132 K HN 0.610 nan 8.250 nan 0.000 0.472 133 A N 3.187 125.978 122.820 -0.048 0.000 2.032 133 A HA -0.227 4.093 4.320 0.000 0.000 0.221 133 A C 1.661 179.193 177.584 -0.087 0.000 1.165 133 A CA 1.492 53.490 52.037 -0.065 0.000 0.645 133 A CB -0.262 18.747 19.000 0.015 0.000 0.807 133 A HN 0.638 nan 8.150 nan 0.000 0.453 134 K N 0.279 120.648 120.400 -0.051 0.000 1.985 134 K HA -0.092 4.228 4.320 0.000 0.000 0.210 134 K C 2.208 178.782 176.600 -0.043 0.000 1.047 134 K CA 1.585 57.852 56.287 -0.034 0.000 0.932 134 K CB -1.197 31.291 32.500 -0.021 0.000 0.716 134 K HN 0.463 nan 8.250 nan 0.000 0.439 135 S N 1.570 117.238 115.700 -0.053 0.000 2.389 135 S HA -0.143 4.327 4.470 0.000 0.000 0.231 135 S C 1.103 175.689 174.600 -0.023 0.000 1.052 135 S CA 0.745 58.923 58.200 -0.037 0.000 1.053 135 S CB -0.421 62.744 63.200 -0.058 0.000 0.886 135 S HN 0.193 nan 8.310 nan 0.000 0.456 136 I N 2.400 122.898 120.570 -0.119 0.000 2.845 136 I HA -0.021 4.149 4.170 0.000 0.000 0.290 136 I C 0.852 177.022 176.117 0.089 0.000 1.202 136 I CA 0.620 61.858 61.300 -0.104 0.000 1.406 136 I CB -0.302 37.395 38.000 -0.505 0.000 1.383 136 I HN 0.056 nan 8.210 nan 0.000 0.549 137 V N 6.283 126.312 119.914 0.192 0.000 3.332 137 V HA -0.053 4.067 4.120 0.000 0.000 0.263 137 V C 1.444 177.597 176.094 0.098 0.000 1.562 137 V CA -0.061 62.301 62.300 0.104 0.000 1.040 137 V CB -0.266 31.571 31.823 0.023 0.000 0.857 137 V HN 0.597 nan 8.190 nan 0.000 0.428 138 F N 2.975 122.965 119.950 0.067 0.000 2.141 138 F HA -0.313 4.214 4.527 0.000 0.000 0.300 138 F C 2.675 178.468 175.800 -0.011 0.000 1.079 138 F CA 2.663 60.653 58.000 -0.015 0.000 1.264 138 F CB -0.169 38.805 39.000 -0.043 0.000 1.011 138 F HN 0.547 nan 8.300 nan 0.000 0.487 139 H N -1.113 117.970 119.070 0.023 0.000 2.518 139 H HA -0.034 4.522 4.556 0.000 0.000 0.289 139 H C 2.084 177.325 175.328 -0.146 0.000 1.051 139 H CA 1.233 57.247 56.048 -0.056 0.000 1.280 139 H CB -0.663 29.110 29.762 0.018 0.000 1.380 139 H HN 0.170 nan 8.280 nan 0.000 0.566 140 R N 0.722 120.899 120.500 -0.539 0.000 2.075 140 R HA 0.027 4.367 4.340 0.000 0.000 0.226 140 R C 2.400 178.512 176.300 -0.313 0.000 1.114 140 R CA 0.733 56.567 56.100 -0.443 0.000 0.972 140 R CB -0.141 29.914 30.300 -0.410 0.000 0.869 140 R HN 0.072 nan 8.270 nan 0.000 0.437 141 K N 0.337 120.518 120.400 -0.365 0.000 2.155 141 K HA -0.022 4.298 4.320 0.000 0.000 0.203 141 K C 0.813 177.170 176.600 -0.404 0.000 1.052 141 K CA 1.224 57.292 56.287 -0.365 0.000 0.948 141 K CB 0.220 32.466 32.500 -0.424 0.000 0.728 141 K HN -0.125 nan 8.250 nan 0.000 0.448 142 K N 0.520 120.591 120.400 -0.548 0.000 2.397 142 K HA 0.080 4.400 4.320 0.000 0.000 0.202 142 K C -0.320 176.169 176.600 -0.185 0.000 1.022 142 K CA -0.068 55.938 56.287 -0.468 0.000 1.141 142 K CB -0.142 31.790 32.500 -0.948 0.000 0.857 142 K HN 0.145 nan 8.250 nan 0.000 0.514 143 N N 0.768 119.389 118.700 -0.132 0.000 2.714 143 N HA -0.197 4.543 4.740 0.000 0.000 0.253 143 N C -1.330 174.217 175.510 0.063 0.000 1.024 143 N CA 0.522 53.560 53.050 -0.019 0.000 0.726 143 N CB -1.033 37.463 38.487 0.015 0.000 0.908 143 N HN 0.179 nan 8.380 nan 0.000 0.542 144 L N -0.602 120.649 121.223 0.047 0.000 2.303 144 L HA 0.571 4.911 4.340 0.000 0.000 0.266 144 L C 0.498 177.335 176.870 -0.055 0.000 1.011 144 L CA -1.142 53.734 54.840 0.060 0.000 0.818 144 L CB 1.539 43.674 42.059 0.127 0.000 1.326 144 L HN 0.154 nan 8.230 nan 0.000 0.435 145 Q N 0.782 120.344 119.800 -0.398 0.000 2.230 145 Q HA 0.347 4.687 4.340 0.000 0.000 0.253 145 Q C -1.665 174.007 176.000 -0.547 0.000 0.919 145 Q CA -0.161 55.191 55.803 -0.752 0.000 0.908 145 Q CB 1.401 28.966 28.738 -1.955 0.000 1.245 145 Q HN 0.386 nan 8.270 nan 0.000 0.437 146 Y N 3.177 123.044 120.300 -0.721 0.000 2.509 146 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 146 Y C -1.825 173.643 175.900 -0.720 0.000 1.038 146 Y CA -0.814 56.915 58.100 -0.618 0.000 1.089 146 Y CB 1.352 39.362 38.460 -0.750 0.000 1.241 146 Y HN 0.704 nan 8.280 nan 0.000 0.468 147 Y N 2.291 121.673 120.300 -1.531 0.000 2.482 147 Y HA 0.255 4.805 4.550 0.000 0.000 0.334 147 Y C -1.081 174.233 175.900 -0.977 0.000 1.091 147 Y CA -1.511 56.022 58.100 -0.945 0.000 1.027 147 Y CB 1.591 39.738 38.460 -0.523 0.000 1.306 147 Y HN 0.562 nan 8.280 nan 0.000 0.446 148 D N 3.809 124.101 120.400 -0.180 0.000 2.256 148 D HA 0.608 5.248 4.640 0.000 0.000 0.250 148 D C -0.299 176.074 176.300 0.122 0.000 1.093 148 D CA 0.195 54.196 54.000 0.002 0.000 0.882 148 D CB 0.844 41.765 40.800 0.201 0.000 1.185 148 D HN 0.547 nan 8.370 nan 0.000 0.437 149 I N -1.939 118.662 120.570 0.050 0.000 3.195 149 I HA 0.687 4.857 4.170 0.000 0.000 0.313 149 I C -1.140 175.048 176.117 0.119 0.000 1.237 149 I CA -0.852 60.536 61.300 0.147 0.000 0.963 149 I CB 2.455 40.476 38.000 0.035 0.000 1.278 149 I HN 0.209 nan 8.210 nan 0.000 0.460 150 S N 1.785 117.591 115.700 0.178 0.000 2.609 150 S HA 0.628 5.098 4.470 0.000 0.000 0.250 150 S C 0.411 175.085 174.600 0.123 0.000 1.112 150 S CA 0.076 58.336 58.200 0.099 0.000 1.102 150 S CB 1.301 64.524 63.200 0.038 0.000 1.124 150 S HN 1.090 nan 8.310 nan 0.000 0.460 151 A N 4.528 127.464 122.820 0.194 0.000 2.024 151 A HA -0.075 4.245 4.320 0.000 0.000 0.220 151 A C 1.966 179.557 177.584 0.010 0.000 1.164 151 A CA 1.809 54.000 52.037 0.257 0.000 0.643 151 A CB -0.388 18.856 19.000 0.408 0.000 0.806 151 A HN 0.786 nan 8.150 nan 0.000 0.451 152 K N -0.063 120.215 120.400 -0.204 0.000 2.116 152 K HA -0.085 4.236 4.320 0.000 0.000 0.203 152 K C 2.015 178.301 176.600 -0.524 0.000 1.052 152 K CA 1.571 57.372 56.287 -0.811 0.000 0.952 152 K CB -0.095 31.946 32.500 -0.764 0.000 0.729 152 K HN 0.583 nan 8.250 nan 0.000 0.446 153 S N -0.636 114.906 115.700 -0.263 0.000 2.511 153 S HA 0.114 4.584 4.470 0.000 0.000 0.214 153 S C 0.540 175.047 174.600 -0.155 0.000 0.997 153 S CA -0.007 58.083 58.200 -0.184 0.000 0.908 153 S CB 0.195 63.339 63.200 -0.093 0.000 0.803 153 S HN 0.381 nan 8.310 nan 0.000 0.504 154 N N -0.495 118.114 118.700 -0.152 0.000 2.984 154 N HA -0.204 4.536 4.740 0.000 0.000 0.227 154 N C -0.412 175.138 175.510 0.068 0.000 0.903 154 N CA 0.894 53.805 53.050 -0.233 0.000 0.995 154 N CB -1.860 36.263 38.487 -0.607 0.000 1.065 154 N HN 0.682 nan 8.380 nan 0.000 0.585 155 Y N 2.693 122.992 120.300 -0.003 0.000 2.846 155 Y HA -0.104 4.446 4.550 0.000 0.000 0.352 155 Y C 1.198 177.161 175.900 0.104 0.000 1.298 155 Y CA 1.783 59.908 58.100 0.042 0.000 1.634 155 Y CB -0.800 37.661 38.460 0.002 0.000 1.214 155 Y HN 0.245 nan 8.280 nan 0.000 0.529 156 N N 3.144 121.642 118.700 -0.337 0.000 2.713 156 N HA -0.354 4.386 4.740 0.000 0.000 0.251 156 N C 0.660 176.173 175.510 0.005 0.000 1.117 156 N CA 0.591 53.469 53.050 -0.287 0.000 0.770 156 N CB -1.222 36.997 38.487 -0.447 0.000 1.137 156 N HN 0.711 nan 8.380 nan 0.000 0.566 157 F N 1.503 121.457 119.950 0.007 0.000 2.307 157 F HA -0.091 4.436 4.527 0.000 0.000 0.301 157 F C 1.792 177.804 175.800 0.354 0.000 1.076 157 F CA 1.610 59.751 58.000 0.235 0.000 1.383 157 F CB -0.308 38.782 39.000 0.150 0.000 1.055 157 F HN 0.085 nan 8.300 nan 0.000 0.526 158 E N -0.249 119.682 120.200 -0.449 0.000 2.472 158 E HA 0.040 4.390 4.350 0.000 0.000 0.196 158 E C 1.559 178.091 176.600 -0.113 0.000 1.033 158 E CA 0.112 56.318 56.400 -0.325 0.000 0.886 158 E CB -0.436 29.043 29.700 -0.368 0.000 0.944 158 E HN 0.158 nan 8.360 nan 0.000 0.492 159 K N 1.028 121.255 120.400 -0.289 0.000 2.026 159 K HA -0.017 4.304 4.320 0.000 0.000 0.208 159 K C -0.686 175.692 176.600 -0.369 0.000 1.048 159 K CA 1.228 57.207 56.287 -0.514 0.000 0.929 159 K CB -1.697 30.022 32.500 -1.301 0.000 0.713 159 K HN 0.211 nan 8.250 nan 0.000 0.439 160 P HA -0.149 nan 4.420 nan 0.000 0.216 160 P C 1.365 178.522 177.300 -0.239 0.000 1.157 160 P CA 1.347 64.288 63.100 -0.264 0.000 0.880 160 P CB -0.123 31.303 31.700 -0.457 0.000 0.791 161 F N -1.721 118.146 119.950 -0.139 0.000 2.234 161 F HA -0.081 4.446 4.527 0.000 0.000 0.299 161 F C 2.194 177.957 175.800 -0.061 0.000 1.087 161 F CA 0.820 58.664 58.000 -0.261 0.000 1.340 161 F CB -1.336 37.420 39.000 -0.406 0.000 1.031 161 F HN -0.143 nan 8.300 nan 0.000 0.500 162 L N -1.030 120.240 121.223 0.079 0.000 2.027 162 L HA -0.152 4.189 4.340 0.000 0.000 0.206 162 L C 2.160 179.030 176.870 0.000 0.000 1.074 162 L CA 1.653 56.401 54.840 -0.153 0.000 0.745 162 L CB -1.089 40.761 42.059 -0.348 0.000 0.898 162 L HN 0.288 nan 8.230 nan 0.000 0.433 163 W N 0.165 121.425 121.300 -0.067 0.000 2.333 163 W HA -0.240 4.420 4.660 0.000 0.000 0.316 163 W C 2.327 178.848 176.519 0.003 0.000 1.215 163 W CA 2.366 59.714 57.345 0.005 0.000 1.278 163 W CB -0.391 29.139 29.460 0.115 0.000 1.154 163 W HN 0.121 nan 8.180 nan 0.000 0.486 164 L N 0.445 121.804 121.223 0.226 0.000 2.043 164 L HA -0.273 4.067 4.340 0.000 0.000 0.212 164 L C 2.676 179.539 176.870 -0.011 0.000 1.075 164 L CA 1.572 56.452 54.840 0.066 0.000 0.752 164 L CB -1.447 40.696 42.059 0.140 0.000 0.891 164 L HN 0.144 nan 8.230 nan 0.000 0.432 165 A N 0.085 122.992 122.820 0.145 0.000 1.902 165 A HA -0.208 4.112 4.320 0.000 0.000 0.217 165 A C 2.381 179.931 177.584 -0.058 0.000 1.181 165 A CA 1.546 53.673 52.037 0.149 0.000 0.623 165 A CB -0.460 18.697 19.000 0.261 0.000 0.818 165 A HN 0.332 nan 8.150 nan 0.000 0.443 166 R N -0.481 119.930 120.500 -0.147 0.000 2.096 166 R HA -0.084 4.257 4.340 0.000 0.000 0.235 166 R C 2.026 178.158 176.300 -0.280 0.000 1.127 166 R CA 1.360 57.337 56.100 -0.205 0.000 0.968 166 R CB -0.157 30.001 30.300 -0.237 0.000 0.861 166 R HN 0.317 nan 8.270 nan 0.000 0.440 167 K N 0.712 120.851 120.400 -0.434 0.000 2.062 167 K HA -0.050 4.270 4.320 0.000 0.000 0.205 167 K C 2.160 178.589 176.600 -0.286 0.000 1.051 167 K CA 1.073 57.096 56.287 -0.439 0.000 0.941 167 K CB -0.246 31.850 32.500 -0.673 0.000 0.719 167 K HN 0.206 nan 8.250 nan 0.000 0.440 168 L N 0.746 121.793 121.223 -0.293 0.000 2.027 168 L HA -0.111 4.229 4.340 0.000 0.000 0.206 168 L C 2.297 179.064 176.870 -0.172 0.000 1.074 168 L CA 0.747 55.398 54.840 -0.314 0.000 0.745 168 L CB -0.371 41.279 42.059 -0.681 0.000 0.898 168 L HN 0.042 nan 8.230 nan 0.000 0.433 169 I N -0.120 120.387 120.570 -0.104 0.000 2.439 169 I HA -0.047 4.123 4.170 0.000 0.000 0.251 169 I C 1.640 177.738 176.117 -0.032 0.000 1.139 169 I CA 1.349 62.647 61.300 -0.003 0.000 1.438 169 I CB -1.420 36.600 38.000 0.034 0.000 1.085 169 I HN 0.505 nan 8.210 nan 0.000 0.427 170 G N 1.725 110.478 108.800 -0.078 0.000 2.142 170 G HA2 -0.205 3.755 3.960 0.000 0.000 0.225 170 G HA3 -0.205 3.755 3.960 0.000 0.000 0.225 170 G C -0.061 174.803 174.900 -0.061 0.000 1.015 170 G CA 0.253 45.309 45.100 -0.074 0.000 0.716 170 G HN 0.412 nan 8.290 nan 0.000 0.508 171 D N -0.117 120.243 120.400 -0.067 0.000 2.440 171 D HA 0.491 5.131 4.640 0.000 0.000 0.252 171 D C -1.217 175.040 176.300 -0.071 0.000 1.180 171 D CA -1.956 52.012 54.000 -0.053 0.000 0.894 171 D CB 1.630 42.410 40.800 -0.033 0.000 1.111 171 D HN 0.034 nan 8.370 nan 0.000 0.544 172 P HA -0.032 nan 4.420 nan 0.000 0.223 172 P C -0.087 177.183 177.300 -0.050 0.000 1.144 172 P CA 0.945 64.007 63.100 -0.065 0.000 0.783 172 P CB 0.253 31.927 31.700 -0.042 0.000 0.771 173 N N -1.787 116.886 118.700 -0.044 0.000 2.235 173 N HA 0.130 4.870 4.740 0.000 0.000 0.231 173 N C -0.188 175.293 175.510 -0.048 0.000 1.177 173 N CA -0.375 52.652 53.050 -0.038 0.000 0.874 173 N CB -0.048 38.427 38.487 -0.021 0.000 1.097 173 N HN 0.027 nan 8.380 nan 0.000 0.518 174 L N 2.157 123.341 121.223 -0.066 0.000 2.485 174 L HA 0.137 4.478 4.340 0.000 0.000 0.275 174 L C 0.317 177.110 176.870 -0.128 0.000 1.207 174 L CA 0.382 55.179 54.840 -0.071 0.000 0.855 174 L CB 0.321 42.338 42.059 -0.069 0.000 1.114 174 L HN 0.318 nan 8.230 nan 0.000 0.485 175 E N 2.881 123.018 120.200 -0.106 0.000 2.408 175 E HA 0.408 4.758 4.350 0.000 0.000 0.275 175 E C -1.387 175.186 176.600 -0.046 0.000 0.935 175 E CA -0.893 55.411 56.400 -0.161 0.000 0.775 175 E CB 0.802 30.464 29.700 -0.064 0.000 1.277 175 E HN 0.273 nan 8.360 nan 0.000 0.455 176 F N 1.049 121.020 119.950 0.035 0.000 2.471 176 F HA 0.397 4.924 4.527 0.000 0.000 0.353 176 F C 0.513 176.362 175.800 0.082 0.000 1.113 176 F CA -0.525 57.516 58.000 0.069 0.000 1.262 176 F CB 1.467 40.496 39.000 0.049 0.000 1.146 176 F HN 0.426 nan 8.300 nan 0.000 0.578 177 V N -0.072 120.037 119.914 0.326 0.000 2.971 177 V HA 0.873 4.993 4.120 0.000 0.000 0.309 177 V C 0.243 176.426 176.094 0.148 0.000 1.130 177 V CA -0.902 61.515 62.300 0.195 0.000 0.964 177 V CB 0.818 32.730 31.823 0.149 0.000 1.029 177 V HN 1.251 nan 8.190 nan 0.000 0.427 178 A N 3.543 126.413 122.820 0.082 0.000 4.963 178 A HA -0.209 4.111 4.320 0.000 0.000 0.470 178 A C 0.788 178.353 177.584 -0.033 0.000 1.461 178 A CA 3.434 55.484 52.037 0.021 0.000 1.313 178 A CB -1.100 17.898 19.000 -0.004 0.000 1.484 178 A HN 2.780 nan 8.150 nan 0.000 0.547 179 M N -3.028 116.480 119.600 -0.152 0.000 2.343 179 M HA 0.186 4.666 4.480 0.000 0.000 0.170 179 M C -3.084 173.036 176.300 -0.299 0.000 0.788 179 M CA -0.530 54.530 55.300 -0.399 0.000 0.804 179 M CB -0.033 32.422 32.600 -0.242 0.000 2.112 179 M HN 0.451 nan 8.290 nan 0.000 0.555 180 P HA 0.228 nan 4.420 nan 0.000 0.261 180 P C -0.797 176.429 177.300 -0.124 0.000 1.183 180 P CA 0.238 63.235 63.100 -0.172 0.000 0.761 180 P CB 0.620 32.239 31.700 -0.135 0.000 0.785 181 A N 4.460 127.233 122.820 -0.079 0.000 3.095 181 A HA 0.306 4.626 4.320 0.000 0.000 0.301 181 A C 0.059 177.618 177.584 -0.042 0.000 1.432 181 A CA -0.476 51.526 52.037 -0.058 0.000 1.140 181 A CB -0.855 18.118 19.000 -0.046 0.000 1.174 181 A HN 0.397 nan 8.150 nan 0.000 0.546 182 L N 0.833 122.032 121.223 -0.040 0.000 2.489 182 L HA 0.188 4.528 4.340 0.000 0.000 0.285 182 L C 1.205 178.060 176.870 -0.024 0.000 1.259 182 L CA 0.899 55.723 54.840 -0.028 0.000 0.828 182 L CB 0.002 42.047 42.059 -0.024 0.000 1.094 182 L HN 0.624 nan 8.230 nan 0.000 0.524 183 A N 2.002 124.811 122.820 -0.019 0.000 2.401 183 A HA 0.578 4.898 4.320 0.000 0.000 0.259 183 A C -1.968 175.606 177.584 -0.017 0.000 1.103 183 A CA -1.016 51.011 52.037 -0.017 0.000 0.789 183 A CB -0.811 18.181 19.000 -0.014 0.000 1.035 183 A HN 0.643 nan 8.150 nan 0.000 0.491 184 P HA 0.437 nan 4.420 nan 0.000 0.274 184 P C -2.314 174.977 177.300 -0.014 0.000 1.246 184 P CA -0.775 62.315 63.100 -0.017 0.000 0.795 184 P CB -0.324 31.364 31.700 -0.019 0.000 1.006 185 P HA 0.032 nan 4.420 nan 0.000 0.272 185 P C 0.641 177.934 177.300 -0.011 0.000 1.240 185 P CA -0.255 62.839 63.100 -0.010 0.000 0.791 185 P CB 0.418 32.113 31.700 -0.008 0.000 0.978 186 E N 0.678 120.873 120.200 -0.009 0.000 2.054 186 E HA -0.206 4.144 4.350 0.000 0.000 0.225 186 E C -0.037 176.556 176.600 -0.011 0.000 1.048 186 E CA 1.340 57.735 56.400 -0.009 0.000 0.899 186 E CB -1.336 28.361 29.700 -0.005 0.000 0.801 186 E HN 0.087 nan 8.360 nan 0.000 0.495 187 V N -0.557 119.351 119.914 -0.009 0.000 4.436 187 V HA -0.141 3.979 4.120 0.000 0.000 0.401 187 V C 0.115 176.201 176.094 -0.013 0.000 0.653 187 V CA 0.482 62.774 62.300 -0.014 0.000 1.676 187 V CB -1.714 30.093 31.823 -0.026 0.000 2.052 187 V HN 0.337 nan 8.190 nan 0.000 0.484 188 V N 3.878 123.790 119.914 -0.004 0.000 5.190 188 V HA 0.574 4.695 4.120 0.000 0.000 0.160 188 V C 1.123 177.221 176.094 0.008 0.000 0.952 188 V CA 0.344 62.643 62.300 -0.001 0.000 1.434 188 V CB 0.367 32.192 31.823 0.003 0.000 2.359 188 V HN 1.384 nan 8.190 nan 0.000 0.356 189 M N 0.887 120.497 119.600 0.017 0.000 7.319 189 M HA -0.298 4.182 4.480 0.000 0.000 0.290 189 M C 0.308 176.630 176.300 0.038 0.000 0.480 189 M CA 1.923 57.241 55.300 0.031 0.000 1.311 189 M CB -1.078 31.551 32.600 0.048 0.000 0.421 189 M HN 0.736 nan 8.290 nan 0.000 0.257 190 D N -2.090 118.344 120.400 0.057 0.000 3.633 190 D HA 0.105 4.745 4.640 0.000 0.000 0.526 190 D C -1.948 174.391 176.300 0.065 0.000 0.373 190 D CA 0.874 54.914 54.000 0.067 0.000 0.958 190 D CB -1.444 39.379 40.800 0.038 0.000 1.418 190 D HN 0.521 nan 8.370 nan 0.000 0.228 191 P HA -0.070 nan 4.420 nan 0.000 0.220 191 P C 1.063 178.379 177.300 0.027 0.000 0.963 191 P CA 2.709 65.826 63.100 0.029 0.000 1.015 191 P CB -0.201 31.511 31.700 0.020 0.000 0.609 192 A N -1.752 121.077 122.820 0.014 0.000 2.172 192 A HA -0.085 4.235 4.320 0.000 0.000 0.216 192 A C 1.966 179.542 177.584 -0.013 0.000 1.154 192 A CA 1.226 53.261 52.037 -0.003 0.000 0.701 192 A CB -1.446 17.547 19.000 -0.011 0.000 0.789 192 A HN 0.141 nan 8.150 nan 0.000 0.465 193 L N -0.616 120.621 121.223 0.023 0.000 2.131 193 L HA 0.119 4.459 4.340 0.000 0.000 0.206 193 L C 2.033 178.949 176.870 0.077 0.000 1.087 193 L CA 1.064 55.927 54.840 0.039 0.000 0.767 193 L CB -1.024 41.123 42.059 0.146 0.000 0.917 193 L HN 0.317 nan 8.230 nan 0.000 0.441 194 A N -0.667 122.250 122.820 0.161 0.000 2.262 194 A HA 0.465 4.785 4.320 0.000 0.000 0.275 194 A C 1.546 179.199 177.584 0.114 0.000 1.402 194 A CA 0.648 52.830 52.037 0.243 0.000 0.817 194 A CB -0.588 18.499 19.000 0.146 0.000 1.271 194 A HN 0.514 nan 8.150 nan 0.000 0.520 195 A N -2.700 120.197 122.820 0.128 0.000 4.284 195 A HA -0.382 3.938 4.320 0.000 0.000 0.318 195 A C 1.496 179.116 177.584 0.060 0.000 1.954 195 A CA 2.924 55.001 52.037 0.065 0.000 0.810 195 A CB -2.182 16.825 19.000 0.012 0.000 1.361 195 A HN 2.050 nan 8.150 nan 0.000 0.492 196 Q N 0.145 119.927 119.800 -0.030 0.000 2.592 196 Q HA -0.087 4.253 4.340 0.000 0.000 0.219 196 Q C 1.198 177.206 176.000 0.015 0.000 0.984 196 Q CA 2.608 58.386 55.803 -0.042 0.000 0.911 196 Q CB -0.847 27.816 28.738 -0.126 0.000 0.962 196 Q HN 0.862 nan 8.270 nan 0.000 0.532 197 Y N 1.397 121.731 120.300 0.056 0.000 2.130 197 Y HA -0.079 4.471 4.550 0.000 0.000 0.287 197 Y C 1.979 177.912 175.900 0.054 0.000 1.124 197 Y CA 1.500 59.627 58.100 0.047 0.000 1.118 197 Y CB -0.315 38.160 38.460 0.024 0.000 0.994 197 Y HN 0.251 nan 8.280 nan 0.000 0.497 198 E N -1.104 119.235 120.200 0.232 0.000 2.219 198 E HA -0.330 4.020 4.350 0.000 0.000 0.198 198 E C 1.817 178.496 176.600 0.131 0.000 0.998 198 E CA 1.425 57.908 56.400 0.139 0.000 0.818 198 E CB -0.334 29.430 29.700 0.107 0.000 0.741 198 E HN 0.536 nan 8.360 nan 0.000 0.477 199 H N 1.390 120.489 119.070 0.049 0.000 2.352 199 H HA -0.132 4.424 4.556 0.000 0.000 0.299 199 H C 1.143 176.487 175.328 0.027 0.000 1.097 199 H CA 2.236 58.299 56.048 0.024 0.000 1.311 199 H CB -0.009 29.755 29.762 0.005 0.000 1.377 199 H HN 0.136 nan 8.280 nan 0.000 0.504 200 D N -0.200 120.162 120.400 -0.064 0.000 2.162 200 D HA -0.073 4.567 4.640 0.000 0.000 0.205 200 D C 2.128 178.394 176.300 -0.058 0.000 0.964 200 D CA 0.793 54.723 54.000 -0.117 0.000 0.847 200 D CB -0.368 40.429 40.800 -0.004 0.000 0.988 200 D HN 0.274 nan 8.370 nan 0.000 0.480 201 L N 1.240 122.467 121.223 0.007 0.000 2.197 201 L HA -0.210 4.130 4.340 0.000 0.000 0.215 201 L C 1.534 178.395 176.870 -0.014 0.000 1.095 201 L CA 1.775 56.618 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 -1.318 118.865 120.200 -0.028 0.000 2.060 202 E HA -0.089 4.261 4.350 0.000 0.000 0.189 202 E C 1.961 178.531 176.600 -0.050 0.000 0.974 202 E CA 1.124 57.507 56.400 -0.030 0.000 0.808 202 E CB -0.159 29.529 29.700 -0.020 0.000 0.768 202 E HN 0.370 nan 8.360 nan 0.000 0.453 203 V N 1.139 120.996 119.914 -0.094 0.000 3.140 203 V HA -0.210 3.910 4.120 0.000 0.000 0.269 203 V C 1.726 177.785 176.094 -0.058 0.000 1.149 203 V CA 1.624 63.867 62.300 -0.096 0.000 1.162 203 V CB -0.751 30.978 31.823 -0.156 0.000 0.756 203 V HN 0.298 nan 8.190 nan 0.000 0.523 204 A N 0.386 123.179 122.820 -0.044 0.000 1.999 204 A HA 0.021 4.341 4.320 0.000 0.000 0.200 204 A C 2.119 179.691 177.584 -0.021 0.000 1.363 204 A CA 0.516 52.536 52.037 -0.029 0.000 0.844 204 A CB -0.081 18.905 19.000 -0.023 0.000 0.954 204 A HN 0.565 nan 8.150 nan 0.000 0.481 205 Q N 0.734 120.523 119.800 -0.019 0.000 2.515 205 Q HA -0.082 4.258 4.340 0.000 0.000 0.212 205 Q C 1.329 177.321 176.000 -0.013 0.000 0.970 205 Q CA 1.707 57.502 55.803 -0.014 0.000 0.941 205 Q CB -0.576 28.155 28.738 -0.011 0.000 0.998 205 Q HN 0.615 nan 8.270 nan 0.000 0.518 206 T N -2.704 111.840 114.554 -0.016 0.000 3.045 206 T HA 0.045 4.395 4.350 0.000 0.000 0.239 206 T C 0.955 175.647 174.700 -0.013 0.000 1.008 206 T CA 0.438 62.530 62.100 -0.014 0.000 1.143 206 T CB -0.514 68.344 68.868 -0.017 0.000 0.894 206 T HN 0.141 nan 8.240 nan 0.000 0.451 207 T N 3.792 118.336 114.554 -0.016 0.000 2.751 207 T HA 0.562 4.912 4.350 0.000 0.000 0.279 207 T C 0.629 175.322 174.700 -0.010 0.000 0.941 207 T CA -0.106 61.986 62.100 -0.014 0.000 1.192 207 T CB 0.060 68.918 68.868 -0.016 0.000 0.883 207 T HN 0.676 nan 8.240 nan 0.000 0.534 208 A N 4.761 127.576 122.820 -0.008 0.000 2.475 208 A HA 0.392 4.712 4.320 0.000 0.000 0.239 208 A C 0.388 177.969 177.584 -0.005 0.000 1.087 208 A CA -0.374 51.659 52.037 -0.006 0.000 0.779 208 A CB 0.131 19.129 19.000 -0.004 0.000 1.036 208 A HN 0.739 nan 8.150 nan 0.000 0.506 209 L N 1.290 122.509 121.223 -0.005 0.000 2.309 209 L HA 0.334 4.674 4.340 0.000 0.000 0.282 209 L C -2.014 174.855 176.870 -0.002 0.000 1.036 209 L CA -1.353 53.484 54.840 -0.005 0.000 0.806 209 L CB 0.753 42.807 42.059 -0.007 0.000 1.220 209 L HN 0.492 nan 8.230 nan 0.000 0.429 210 P HA -0.016 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 -0.136 62.968 63.100 0.006 0.000 0.973 210 P CB -0.107 31.603 31.700 0.017 0.000 0.990 211 D N 3.013 123.412 120.400 -0.002 0.000 2.385 211 D HA -0.060 4.580 4.640 0.000 0.000 0.260 211 D C 0.199 176.492 176.300 -0.010 0.000 1.326 211 D CA 0.087 54.082 54.000 -0.007 0.000 1.023 211 D CB 0.604 41.400 40.800 -0.007 0.000 1.083 211 D HN 0.424 nan 8.370 nan 0.000 0.517 212 E N 1.013 121.203 120.200 -0.017 0.000 2.447 212 E HA 0.017 4.367 4.350 0.000 0.000 0.204 212 E C 0.078 176.658 176.600 -0.033 0.000 0.977 212 E CA -0.368 56.016 56.400 -0.027 0.000 0.950 212 E CB 0.619 30.297 29.700 -0.036 0.000 0.975 212 E HN 0.461 nan 8.360 nan 0.000 0.496 213 D N 0.000 120.383 120.400 -0.029 0.000 6.856 213 D HA 0.000 4.640 4.640 0.000 0.000 0.175 213 D CA 0.000 53.983 54.000 -0.029 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