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 3ej2_1_A DATA FIRST_RESID -12 DATA SEQUENCE MGTLEAQXXX XXXMSFSNVP AGKDLPQDFN VIIEIPAQSE PVKYEADKAL DATA SEQUENCE GLLVVDRFIG TGMRYPVNYG FIPQTLSGDG DPVDVLVITP FPLLAGSVVR DATA SEQUENCE ARALGMLKMT DESGVDAKLV AVPHDKVCPM TANLKSIDDV PAYLKDQIKH DATA SEQUENCE FFEQYKALEK GKWVKVEGWD GIDAAHKEIT DGVANFKK 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 -12 M HA 0.000 nan 4.480 nan 0.000 0.227 -12 M C 0.000 176.297 176.300 -0.004 0.000 1.140 -12 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 -12 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 -11 G N 2.524 111.322 108.800 -0.003 0.000 2.432 -11 G HA2 0.256 4.233 3.960 0.028 0.000 0.239 -11 G HA3 0.256 4.233 3.960 0.028 0.000 0.239 -11 G C 0.619 175.516 174.900 -0.004 0.000 1.291 -11 G CA 0.348 45.446 45.100 -0.004 0.000 0.863 -11 G HN 0.900 nan 8.290 nan 0.000 0.560 -10 T N 2.087 116.638 114.554 -0.005 0.000 2.620 -10 T HA -0.272 4.095 4.350 0.028 0.000 0.267 -10 T C 2.415 177.112 174.700 -0.004 0.000 1.044 -10 T CA 1.828 63.925 62.100 -0.005 0.000 1.161 -10 T CB -0.306 68.558 68.868 -0.005 0.000 0.862 -10 T HN 0.336 nan 8.240 nan 0.000 0.438 -9 L N 1.029 122.250 121.223 -0.003 0.000 2.042 -9 L HA -0.042 4.315 4.340 0.028 0.000 0.210 -9 L C 2.346 179.214 176.870 -0.002 0.000 1.076 -9 L CA 2.002 56.840 54.840 -0.003 0.000 0.749 -9 L CB -0.653 41.405 42.059 -0.002 0.000 0.893 -9 L HN 0.314 nan 8.230 nan 0.000 0.432 -8 E N -0.911 119.287 120.200 -0.002 0.000 2.076 -8 E HA -0.132 4.235 4.350 0.028 0.000 0.190 -8 E C 2.125 178.724 176.600 -0.002 0.000 0.979 -8 E CA 0.782 57.181 56.400 -0.001 0.000 0.807 -8 E CB -0.116 29.584 29.700 -0.000 0.000 0.761 -8 E HN 0.590 nan 8.360 nan 0.000 0.454 -7 A N 1.199 124.017 122.820 -0.003 0.000 1.986 -7 A HA -0.213 4.124 4.320 0.028 0.000 0.220 -7 A C 1.394 178.975 177.584 -0.005 0.000 1.171 -7 A CA 0.955 52.989 52.037 -0.004 0.000 0.640 -7 A CB -0.496 18.500 19.000 -0.007 0.000 0.811 -7 A HN 0.343 nan 8.150 nan 0.000 0.451 2 S N 0.274 115.887 115.700 -0.145 0.000 2.392 2 S HA -0.066 4.420 4.470 0.028 0.000 0.232 2 S C 1.656 176.268 174.600 0.021 0.000 1.041 2 S CA 2.391 60.496 58.200 -0.157 0.000 1.026 2 S CB -0.482 62.521 63.200 -0.328 0.000 0.845 2 S HN 0.686 nan 8.310 nan 0.000 0.465 3 F N 1.002 121.001 119.950 0.081 0.000 2.383 3 F HA 0.197 4.740 4.527 0.027 0.000 0.287 3 F C 2.711 178.566 175.800 0.091 0.000 1.069 3 F CA 0.661 58.731 58.000 0.117 0.000 1.402 3 F CB -1.310 37.828 39.000 0.231 0.000 1.116 3 F HN 0.191 nan 8.300 nan 0.000 0.549 4 S N -0.300 115.563 115.700 0.272 0.000 2.515 4 S HA -0.106 4.381 4.470 0.028 0.000 0.231 4 S C 1.047 175.724 174.600 0.128 0.000 0.987 4 S CA 0.926 59.242 58.200 0.194 0.000 0.936 4 S CB -1.074 62.268 63.200 0.237 0.000 0.766 4 S HN 0.478 nan 8.310 nan 0.000 0.528 5 N N 0.732 119.498 118.700 0.109 0.000 2.336 5 N HA 0.189 4.946 4.740 0.028 0.000 0.189 5 N C -0.802 174.740 175.510 0.054 0.000 1.113 5 N CA -0.098 52.996 53.050 0.073 0.000 0.858 5 N CB 0.517 39.038 38.487 0.056 0.000 0.970 5 N HN 0.189 nan 8.380 nan 0.000 0.471 6 V N 2.682 122.631 119.914 0.059 0.000 2.455 6 V HA 0.197 4.334 4.120 0.028 0.000 0.273 6 V C -2.020 174.066 176.094 -0.012 0.000 1.045 6 V CA -1.772 60.540 62.300 0.020 0.000 0.976 6 V CB 0.831 32.660 31.823 0.010 0.000 0.993 6 V HN -0.048 nan 8.190 nan 0.000 0.475 7 P HA 0.077 nan 4.420 nan 0.000 0.266 7 P C 0.643 177.921 177.300 -0.037 0.000 1.195 7 P CA 0.133 63.221 63.100 -0.019 0.000 0.768 7 P CB 0.772 32.467 31.700 -0.008 0.000 0.838 8 A N 3.124 125.917 122.820 -0.046 0.000 1.978 8 A HA 0.211 4.548 4.320 0.028 0.000 0.220 8 A C 1.086 178.688 177.584 0.030 0.000 1.170 8 A CA 1.927 53.940 52.037 -0.040 0.000 0.636 8 A CB -1.006 17.961 19.000 -0.056 0.000 0.810 8 A HN 0.682 nan 8.150 nan 0.000 0.448 9 G N -2.614 106.204 108.800 0.029 0.000 2.442 9 G HA2 0.386 4.363 3.960 0.028 0.000 0.296 9 G HA3 0.386 4.363 3.960 0.028 0.000 0.296 9 G C -0.125 174.790 174.900 0.025 0.000 1.564 9 G CA 0.188 45.322 45.100 0.056 0.000 0.828 9 G HN 0.055 nan 8.290 nan 0.000 0.571 10 K N -0.307 120.101 120.400 0.013 0.000 2.296 10 K HA 0.139 4.475 4.320 0.028 0.000 0.200 10 K C 0.246 176.851 176.600 0.009 0.000 1.048 10 K CA 1.420 57.708 56.287 0.002 0.000 0.966 10 K CB 0.335 32.827 32.500 -0.015 0.000 0.754 10 K HN 0.430 nan 8.250 nan 0.000 0.466 11 D N -0.110 120.303 120.400 0.020 0.000 2.584 11 D HA 0.154 4.811 4.640 0.028 0.000 0.238 11 D C -1.267 175.040 176.300 0.012 0.000 1.302 11 D CA -0.211 53.796 54.000 0.012 0.000 0.884 11 D CB -0.020 40.784 40.800 0.007 0.000 1.456 11 D HN 0.010 nan 8.370 nan 0.000 0.528 12 L N 2.470 123.701 121.223 0.013 0.000 2.452 12 L HA 0.367 4.723 4.340 0.028 0.000 0.267 12 L C -0.847 175.989 176.870 -0.058 0.000 1.188 12 L CA -1.066 53.776 54.840 0.004 0.000 0.821 12 L CB 0.596 42.660 42.059 0.009 0.000 1.102 12 L HN 0.277 nan 8.230 nan 0.000 0.470 13 P HA -0.079 nan 4.420 nan 0.000 0.245 13 P C 0.564 177.799 177.300 -0.109 0.000 1.206 13 P CA 0.464 63.491 63.100 -0.122 0.000 0.781 13 P CB 0.321 31.913 31.700 -0.179 0.000 0.994 14 Q N 0.084 119.750 119.800 -0.223 0.000 2.245 14 Q HA -0.023 4.333 4.340 0.028 0.000 0.201 14 Q C 0.184 176.279 176.000 0.159 0.000 0.955 14 Q CA 1.106 56.852 55.803 -0.094 0.000 0.870 14 Q CB -0.634 28.014 28.738 -0.149 0.000 0.945 14 Q HN 0.191 nan 8.270 nan 0.000 0.461 15 D N 0.307 120.777 120.400 0.117 0.000 2.462 15 D HA 0.380 5.037 4.640 0.028 0.000 0.245 15 D C -1.243 175.111 176.300 0.091 0.000 1.122 15 D CA -0.788 53.230 54.000 0.031 0.000 0.864 15 D CB 0.287 41.103 40.800 0.026 0.000 1.098 15 D HN 0.056 nan 8.370 nan 0.000 0.541 16 F N 0.967 120.916 119.950 -0.001 0.000 2.650 16 F HA 0.628 5.172 4.527 0.027 0.000 0.320 16 F C -0.658 175.112 175.800 -0.050 0.000 1.091 16 F CA -1.153 56.829 58.000 -0.029 0.000 0.962 16 F CB 1.043 40.026 39.000 -0.027 0.000 1.363 16 F HN -0.073 nan 8.300 nan 0.000 0.482 17 N N 0.468 119.247 118.700 0.132 0.000 2.361 17 N HA 0.622 5.379 4.740 0.028 0.000 0.302 17 N C -1.575 173.932 175.510 -0.006 0.000 1.074 17 N CA -0.535 52.501 53.050 -0.023 0.000 0.850 17 N CB 2.484 40.931 38.487 -0.066 0.000 1.228 17 N HN 0.512 nan 8.380 nan 0.000 0.491 18 V N 2.512 122.360 119.914 -0.110 0.000 2.483 18 V HA 0.443 4.580 4.120 0.028 0.000 0.297 18 V C 0.196 176.093 176.094 -0.330 0.000 1.027 18 V CA -0.723 61.456 62.300 -0.201 0.000 0.855 18 V CB 1.567 33.336 31.823 -0.090 0.000 0.995 18 V HN 0.510 nan 8.190 nan 0.000 0.424 19 I N 5.585 125.787 120.570 -0.613 0.000 2.371 19 I HA 0.291 4.477 4.170 0.028 0.000 0.290 19 I C -0.197 175.672 176.117 -0.412 0.000 1.028 19 I CA -0.326 60.626 61.300 -0.581 0.000 1.345 19 I CB 0.985 38.432 38.000 -0.922 0.000 1.407 19 I HN 0.357 nan 8.210 nan 0.000 0.501 20 I N 6.850 127.285 120.570 -0.225 0.000 2.416 20 I HA 0.112 4.298 4.170 0.028 0.000 0.288 20 I C 1.067 177.134 176.117 -0.084 0.000 1.051 20 I CA 0.397 61.615 61.300 -0.136 0.000 1.375 20 I CB 0.855 38.800 38.000 -0.092 0.000 1.407 20 I HN 0.741 nan 8.210 nan 0.000 0.516 21 E N 5.118 125.297 120.200 -0.034 0.000 2.256 21 E HA 0.303 4.669 4.350 0.028 0.000 0.198 21 E C -0.126 176.486 176.600 0.020 0.000 0.908 21 E CA 0.505 56.927 56.400 0.036 0.000 0.915 21 E CB 0.754 30.534 29.700 0.132 0.000 0.890 21 E HN 0.468 nan 8.360 nan 0.000 0.484 22 I N 2.404 122.974 120.570 0.001 0.000 2.468 22 I HA 0.281 4.468 4.170 0.028 0.000 0.284 22 I C -2.639 173.435 176.117 -0.071 0.000 1.038 22 I CA -2.610 58.644 61.300 -0.076 0.000 1.083 22 I CB 2.022 39.825 38.000 -0.328 0.000 1.223 22 I HN -0.230 nan 8.210 nan 0.000 0.443 23 P HA 0.094 nan 4.420 nan 0.000 0.269 23 P C -0.203 177.104 177.300 0.011 0.000 1.209 23 P CA -0.230 62.863 63.100 -0.012 0.000 0.776 23 P CB 0.637 32.333 31.700 -0.006 0.000 0.876 24 A N 3.167 126.003 122.820 0.026 0.000 2.561 24 A HA -0.016 4.321 4.320 0.028 0.000 0.234 24 A C 0.874 178.480 177.584 0.036 0.000 1.055 24 A CA 0.368 52.424 52.037 0.032 0.000 0.756 24 A CB -0.564 18.451 19.000 0.025 0.000 0.986 24 A HN 0.656 nan 8.150 nan 0.000 0.505 25 Q N -0.802 119.018 119.800 0.032 0.000 2.348 25 Q HA -0.196 4.160 4.340 0.028 0.000 0.221 25 Q C 0.653 176.689 176.000 0.060 0.000 0.735 25 Q CA 1.399 57.227 55.803 0.042 0.000 1.351 25 Q CB -2.874 25.888 28.738 0.040 0.000 1.640 25 Q HN 1.349 nan 8.270 nan 0.000 0.667 26 S N -0.247 115.493 115.700 0.068 0.000 2.584 26 S HA 0.310 4.797 4.470 0.028 0.000 0.270 26 S C 0.405 175.067 174.600 0.103 0.000 1.346 26 S CA -0.605 57.641 58.200 0.076 0.000 1.018 26 S CB 1.274 64.513 63.200 0.065 0.000 0.899 26 S HN 0.199 nan 8.310 nan 0.000 0.542 27 E N 2.067 122.330 120.200 0.104 0.000 2.437 27 E HA 0.058 4.425 4.350 0.028 0.000 0.263 27 E C -1.906 174.773 176.600 0.131 0.000 1.030 27 E CA -1.238 55.233 56.400 0.117 0.000 0.934 27 E CB 0.052 29.825 29.700 0.121 0.000 0.943 27 E HN 0.507 nan 8.360 nan 0.000 0.444 28 P HA 0.024 nan 4.420 nan 0.000 0.231 28 P C -0.956 176.386 177.300 0.071 0.000 1.756 28 P CA 0.306 63.497 63.100 0.151 0.000 0.990 28 P CB -0.193 31.603 31.700 0.160 0.000 1.973 29 V N 1.478 121.389 119.914 -0.004 0.000 2.487 29 V HA 0.294 4.431 4.120 0.028 0.000 0.298 29 V C 0.476 176.480 176.094 -0.151 0.000 1.028 29 V CA -0.904 61.223 62.300 -0.287 0.000 0.860 29 V CB 2.482 33.993 31.823 -0.520 0.000 0.991 29 V HN 0.083 nan 8.190 nan 0.000 0.427 30 K N 4.074 124.346 120.400 -0.214 0.000 2.285 30 K HA 0.446 4.783 4.320 0.028 0.000 0.286 30 K C -1.363 175.082 176.600 -0.259 0.000 1.072 30 K CA -0.290 55.952 56.287 -0.075 0.000 0.913 30 K CB 0.403 32.929 32.500 0.045 0.000 1.067 30 K HN 0.611 nan 8.250 nan 0.000 0.479 31 Y N 2.048 122.329 120.300 -0.032 0.000 2.419 31 Y HA 0.285 4.851 4.550 0.026 0.000 0.328 31 Y C -0.002 175.921 175.900 0.038 0.000 1.162 31 Y CA -0.603 57.494 58.100 -0.004 0.000 1.174 31 Y CB 1.731 40.190 38.460 -0.003 0.000 1.228 31 Y HN 0.584 nan 8.280 nan 0.000 0.473 32 E N 1.313 121.620 120.200 0.178 0.000 2.275 32 E HA 0.668 5.035 4.350 0.028 0.000 0.270 32 E C -1.483 175.173 176.600 0.093 0.000 0.882 32 E CA -0.797 55.668 56.400 0.109 0.000 0.758 32 E CB 1.372 31.110 29.700 0.064 0.000 1.195 32 E HN 0.702 nan 8.360 nan 0.000 0.419 33 A N 4.316 127.135 122.820 -0.001 0.000 2.492 33 A HA 0.197 4.533 4.320 0.028 0.000 0.254 33 A C -0.155 177.485 177.584 0.093 0.000 1.091 33 A CA -0.053 52.015 52.037 0.051 0.000 0.768 33 A CB 0.182 19.003 19.000 -0.297 0.000 1.028 33 A HN 0.662 nan 8.150 nan 0.000 0.498 34 D N 2.390 122.940 120.400 0.250 0.000 2.347 34 D HA 0.209 4.865 4.640 0.028 0.000 0.235 34 D C 0.663 177.098 176.300 0.224 0.000 1.149 34 D CA -0.089 54.007 54.000 0.160 0.000 0.850 34 D CB 0.857 41.723 40.800 0.109 0.000 1.061 34 D HN 0.546 nan 8.370 nan 0.000 0.487 35 K N 2.258 122.767 120.400 0.182 0.000 2.262 35 K HA 0.068 4.405 4.320 0.028 0.000 0.200 35 K C 1.847 178.520 176.600 0.121 0.000 1.049 35 K CA 0.494 56.942 56.287 0.268 0.000 0.979 35 K CB 0.303 32.934 32.500 0.219 0.000 0.773 35 K HN 0.416 nan 8.250 nan 0.000 0.474 36 A N 1.416 124.282 122.820 0.076 0.000 1.851 36 A HA -0.162 4.174 4.320 0.028 0.000 0.216 36 A C 1.978 179.556 177.584 -0.011 0.000 1.195 36 A CA 1.446 53.504 52.037 0.034 0.000 0.622 36 A CB -0.692 18.326 19.000 0.030 0.000 0.831 36 A HN 0.183 nan 8.150 nan 0.000 0.444 37 L N -1.340 119.874 121.223 -0.016 0.000 2.418 37 L HA 0.161 4.518 4.340 0.028 0.000 0.218 37 L C 1.678 178.454 176.870 -0.157 0.000 1.125 37 L CA 0.495 55.304 54.840 -0.053 0.000 0.835 37 L CB -0.504 41.548 42.059 -0.013 0.000 0.953 37 L HN 0.639 nan 8.230 nan 0.000 0.454 38 G N 1.053 109.663 108.800 -0.317 0.000 2.221 38 G HA2 -0.270 3.706 3.960 0.028 0.000 0.265 38 G HA3 -0.270 3.706 3.960 0.028 0.000 0.265 38 G C -0.180 174.352 174.900 -0.613 0.000 1.041 38 G CA 0.182 44.780 45.100 -0.837 0.000 0.807 38 G HN 0.254 nan 8.290 nan 0.000 0.502 39 L N -1.194 119.942 121.223 -0.146 0.000 2.376 39 L HA 0.626 4.982 4.340 0.028 0.000 0.258 39 L C 0.545 177.597 176.870 0.304 0.000 1.013 39 L CA -1.320 53.584 54.840 0.105 0.000 0.822 39 L CB 1.881 43.974 42.059 0.058 0.000 1.388 39 L HN -0.003 nan 8.230 nan 0.000 0.413 40 L N 1.999 123.392 121.223 0.284 0.000 2.349 40 L HA 0.442 4.799 4.340 0.028 0.000 0.275 40 L C -0.535 176.498 176.870 0.271 0.000 1.115 40 L CA -0.549 54.456 54.840 0.276 0.000 0.820 40 L CB 1.356 43.533 42.059 0.196 0.000 1.135 40 L HN 0.232 nan 8.230 nan 0.000 0.445 41 V N 3.466 123.530 119.914 0.250 0.000 2.581 41 V HA 0.253 4.390 4.120 0.028 0.000 0.303 41 V C 0.129 176.274 176.094 0.086 0.000 1.041 41 V CA -0.814 61.583 62.300 0.161 0.000 0.907 41 V CB 2.180 34.059 31.823 0.092 0.000 0.994 41 V HN 0.398 nan 8.190 nan 0.000 0.442 42 V N 3.544 123.438 119.914 -0.033 0.000 2.421 42 V HA 0.050 4.186 4.120 0.028 0.000 0.271 42 V C 0.953 176.928 176.094 -0.199 0.000 1.031 42 V CA 0.361 62.462 62.300 -0.331 0.000 1.032 42 V CB 0.554 32.238 31.823 -0.232 0.000 1.009 42 V HN 1.030 nan 8.190 nan 0.000 0.477 43 D N 3.632 123.889 120.400 -0.239 0.000 2.202 43 D HA 0.068 4.725 4.640 0.028 0.000 0.214 43 D C 0.957 177.207 176.300 -0.084 0.000 0.967 43 D CA 0.767 54.705 54.000 -0.104 0.000 0.871 43 D CB 0.455 41.222 40.800 -0.054 0.000 1.020 43 D HN 0.481 nan 8.370 nan 0.000 0.474 44 R N -1.151 119.262 120.500 -0.146 0.000 2.561 44 R HA 0.303 4.660 4.340 0.028 0.000 0.266 44 R C -1.785 174.430 176.300 -0.141 0.000 1.091 44 R CA -0.471 55.597 56.100 -0.052 0.000 0.927 44 R CB 0.455 30.747 30.300 -0.013 0.000 1.240 44 R HN -0.130 nan 8.270 nan 0.000 0.449 45 F N 5.089 125.016 119.950 -0.039 0.000 2.438 45 F HA 0.375 4.916 4.527 0.024 0.000 0.360 45 F C 0.749 176.551 175.800 0.003 0.000 1.118 45 F CA -0.339 57.653 58.000 -0.012 0.000 1.164 45 F CB 0.527 39.521 39.000 -0.009 0.000 1.131 45 F HN 0.294 nan 8.300 nan 0.000 0.527 46 I N 4.024 124.668 120.570 0.123 0.000 2.845 46 I HA -0.097 4.090 4.170 0.028 0.000 0.290 46 I C 1.677 177.842 176.117 0.081 0.000 1.202 46 I CA 0.398 61.753 61.300 0.091 0.000 1.406 46 I CB 0.125 38.206 38.000 0.134 0.000 1.383 46 I HN 0.865 nan 8.210 nan 0.000 0.549 47 G N 4.523 113.339 108.800 0.025 0.000 2.469 47 G HA2 -0.293 3.683 3.960 0.028 0.000 0.219 47 G HA3 -0.293 3.683 3.960 0.028 0.000 0.219 47 G C 1.519 176.428 174.900 0.014 0.000 1.150 47 G CA 1.331 46.440 45.100 0.014 0.000 0.763 47 G HN 0.708 nan 8.290 nan 0.000 0.561 48 T N -1.936 112.615 114.554 -0.005 0.000 3.118 48 T HA 0.320 4.686 4.350 0.028 0.000 0.260 48 T C 1.989 176.718 174.700 0.047 0.000 1.139 48 T CA 0.958 63.062 62.100 0.007 0.000 1.085 48 T CB -0.177 68.677 68.868 -0.023 0.000 0.934 48 T HN 1.383 nan 8.240 nan 0.000 0.518 49 G N 1.548 110.393 108.800 0.074 0.000 2.203 49 G HA2 -0.289 3.688 3.960 0.028 0.000 0.263 49 G HA3 -0.289 3.688 3.960 0.028 0.000 0.263 49 G C 0.029 175.002 174.900 0.122 0.000 1.012 49 G CA 0.480 45.643 45.100 0.105 0.000 0.749 49 G HN 0.594 nan 8.290 nan 0.000 0.512 50 M N -0.281 119.399 119.600 0.133 0.000 2.250 50 M HA 0.429 4.926 4.480 0.028 0.000 0.344 50 M C 1.030 177.496 176.300 0.277 0.000 1.150 50 M CA 0.042 55.456 55.300 0.189 0.000 1.147 50 M CB 0.820 33.514 32.600 0.157 0.000 1.498 50 M HN 0.182 nan 8.290 nan 0.000 0.461 51 R N 1.097 121.727 120.500 0.217 0.000 2.668 51 R HA 0.401 4.758 4.340 0.028 0.000 0.279 51 R C -1.409 174.740 176.300 -0.253 0.000 0.976 51 R CA -0.831 55.335 56.100 0.111 0.000 0.978 51 R CB 1.170 31.518 30.300 0.082 0.000 1.133 51 R HN 0.529 nan 8.270 nan 0.000 0.484 52 Y N 2.741 122.775 120.300 -0.444 0.000 2.569 52 Y HA 0.011 4.575 4.550 0.024 0.000 0.332 52 Y C -1.012 174.584 175.900 -0.507 0.000 1.120 52 Y CA -1.148 56.445 58.100 -0.845 0.000 1.416 52 Y CB 0.560 38.735 38.460 -0.475 0.000 1.210 52 Y HN 0.453 nan 8.280 nan 0.000 0.528 53 P HA -0.054 nan 4.420 nan 0.000 0.236 53 P C -0.307 176.952 177.300 -0.070 0.000 1.177 53 P CA 0.896 63.882 63.100 -0.189 0.000 0.773 53 P CB 0.312 31.909 31.700 -0.172 0.000 0.878 54 V N -4.244 115.650 119.914 -0.035 0.000 3.182 54 V HA 0.503 4.639 4.120 0.028 0.000 0.308 54 V C -0.431 175.712 176.094 0.083 0.000 1.240 54 V CA -1.479 60.845 62.300 0.039 0.000 1.063 54 V CB 1.314 33.183 31.823 0.077 0.000 1.076 54 V HN -0.193 nan 8.190 nan 0.000 0.446 55 N N 0.734 119.478 118.700 0.073 0.000 2.508 55 N HA 0.302 5.059 4.740 0.028 0.000 0.264 55 N C -1.438 174.151 175.510 0.131 0.000 1.216 55 N CA 0.130 53.220 53.050 0.067 0.000 0.943 55 N CB 1.192 39.695 38.487 0.027 0.000 1.113 55 N HN 0.892 nan 8.380 nan 0.000 0.447 56 Y N -0.284 119.975 120.300 -0.069 0.000 2.391 56 Y HA 0.590 5.155 4.550 0.025 0.000 0.341 56 Y C 0.023 175.904 175.900 -0.032 0.000 0.965 56 Y CA -0.418 57.655 58.100 -0.045 0.000 1.067 56 Y CB 1.282 39.614 38.460 -0.215 0.000 1.199 56 Y HN 0.632 nan 8.280 nan 0.000 0.450 57 G N 3.770 112.195 108.800 -0.625 0.000 2.650 57 G HA2 0.521 4.497 3.960 0.028 0.000 0.310 57 G HA3 0.521 4.497 3.960 0.028 0.000 0.310 57 G C -1.983 172.718 174.900 -0.331 0.000 1.270 57 G CA -0.517 44.344 45.100 -0.398 0.000 0.810 57 G HN 0.851 nan 8.290 nan 0.000 0.493 58 F N -1.457 118.299 119.950 -0.323 0.000 2.643 58 F HA 0.811 5.353 4.527 0.026 0.000 0.314 58 F C -1.023 174.682 175.800 -0.159 0.000 1.096 58 F CA -1.605 56.249 58.000 -0.242 0.000 0.953 58 F CB 1.418 40.286 39.000 -0.220 0.000 1.345 58 F HN 0.388 nan 8.300 nan 0.000 0.468 59 I N 4.018 124.515 120.570 -0.122 0.000 2.301 59 I HA 0.308 4.494 4.170 0.028 0.000 0.292 59 I C -2.179 173.890 176.117 -0.080 0.000 1.046 59 I CA -2.086 59.111 61.300 -0.172 0.000 1.282 59 I CB 1.109 39.047 38.000 -0.103 0.000 1.409 59 I HN 0.333 nan 8.210 nan 0.000 0.484 60 P HA -0.027 nan 4.420 nan 0.000 0.269 60 P C -0.547 176.622 177.300 -0.218 0.000 1.215 60 P CA 0.166 63.243 63.100 -0.037 0.000 0.780 60 P CB 0.589 32.242 31.700 -0.077 0.000 0.898 61 Q N -2.266 117.218 119.800 -0.527 0.000 2.502 61 Q HA -0.123 4.234 4.340 0.028 0.000 0.273 61 Q C -0.236 175.281 176.000 -0.806 0.000 1.127 61 Q CA 1.010 56.056 55.803 -1.263 0.000 0.952 61 Q CB -2.536 25.822 28.738 -0.633 0.000 1.333 61 Q HN 0.810 nan 8.270 nan 0.000 0.494 62 T N -2.098 112.201 114.554 -0.425 0.000 2.906 62 T HA 0.782 5.149 4.350 0.028 0.000 0.295 62 T C -0.836 173.919 174.700 0.090 0.000 1.061 62 T CA -1.036 61.019 62.100 -0.075 0.000 1.000 62 T CB 2.473 71.312 68.868 -0.047 0.000 1.103 62 T HN 0.208 nan 8.240 nan 0.000 0.486 63 L N 1.594 122.916 121.223 0.165 0.000 2.491 63 L HA 0.720 5.077 4.340 0.028 0.000 0.267 63 L C -0.247 176.675 176.870 0.086 0.000 0.971 63 L CA -0.167 54.771 54.840 0.165 0.000 0.857 63 L CB 1.942 44.139 42.059 0.230 0.000 1.226 63 L HN 0.932 nan 8.230 nan 0.000 0.408 64 S N 2.376 118.108 115.700 0.053 0.000 2.693 64 S HA 0.553 5.040 4.470 0.028 0.000 0.276 64 S C 1.399 176.013 174.600 0.023 0.000 1.192 64 S CA 0.130 58.346 58.200 0.027 0.000 0.994 64 S CB 1.334 64.542 63.200 0.014 0.000 1.012 64 S HN 0.940 nan 8.310 nan 0.000 0.550 65 G N 1.241 110.048 108.800 0.011 0.000 2.475 65 G HA2 -0.247 3.729 3.960 0.028 0.000 0.220 65 G HA3 -0.247 3.729 3.960 0.028 0.000 0.220 65 G C 0.835 175.736 174.900 0.003 0.000 1.125 65 G CA 1.319 46.422 45.100 0.006 0.000 0.755 65 G HN 0.891 nan 8.290 nan 0.000 0.565 66 D N -0.670 119.730 120.400 0.000 0.000 2.378 66 D HA 0.221 4.878 4.640 0.028 0.000 0.227 66 D C 1.746 178.047 176.300 0.002 0.000 1.012 66 D CA 0.915 54.913 54.000 -0.005 0.000 0.905 66 D CB -0.556 40.239 40.800 -0.009 0.000 0.895 66 D HN 0.571 nan 8.370 nan 0.000 0.532 67 G N -0.685 108.122 108.800 0.012 0.000 2.175 67 G HA2 -0.220 3.757 3.960 0.028 0.000 0.244 67 G HA3 -0.220 3.757 3.960 0.028 0.000 0.244 67 G C -0.278 174.636 174.900 0.024 0.000 0.982 67 G CA 0.176 45.286 45.100 0.018 0.000 0.641 67 G HN 0.448 nan 8.290 nan 0.000 0.527 68 D N 0.483 120.895 120.400 0.020 0.000 2.374 68 D HA 0.589 5.245 4.640 0.028 0.000 0.239 68 D C -2.398 173.915 176.300 0.022 0.000 0.991 68 D CA -1.554 52.452 54.000 0.009 0.000 0.960 68 D CB 1.730 42.530 40.800 0.000 0.000 1.284 68 D HN -0.005 nan 8.370 nan 0.000 0.512 69 P HA 0.021 nan 4.420 nan 0.000 0.270 69 P C -0.317 177.007 177.300 0.041 0.000 1.223 69 P CA -0.369 62.757 63.100 0.043 0.000 0.785 69 P CB 0.463 32.221 31.700 0.097 0.000 0.923 70 V N 2.525 122.454 119.914 0.024 0.000 2.584 70 V HA -0.071 4.066 4.120 0.028 0.000 0.303 70 V C 0.596 176.690 176.094 -0.001 0.000 1.035 70 V CA 0.859 63.151 62.300 -0.012 0.000 1.172 70 V CB -0.642 31.136 31.823 -0.075 0.000 0.896 70 V HN 0.482 nan 8.190 nan 0.000 0.486 71 D N 3.474 123.870 120.400 -0.007 0.000 2.210 71 D HA 0.606 5.263 4.640 0.028 0.000 0.249 71 D C -0.417 175.852 176.300 -0.051 0.000 1.062 71 D CA -0.041 53.939 54.000 -0.034 0.000 0.891 71 D CB 1.964 42.826 40.800 0.104 0.000 1.186 71 D HN 0.314 nan 8.370 nan 0.000 0.432 72 V N 2.483 122.321 119.914 -0.127 0.000 2.686 72 V HA 0.324 4.460 4.120 0.028 0.000 0.306 72 V C -0.219 175.891 176.094 0.027 0.000 1.065 72 V CA -0.873 61.416 62.300 -0.019 0.000 0.894 72 V CB 1.928 33.763 31.823 0.020 0.000 1.004 72 V HN 0.329 nan 8.190 nan 0.000 0.424 73 L N 4.504 125.820 121.223 0.154 0.000 2.265 73 L HA 0.614 4.971 4.340 0.028 0.000 0.288 73 L C -0.611 176.339 176.870 0.134 0.000 1.058 73 L CA -0.635 54.334 54.840 0.214 0.000 0.809 73 L CB 1.394 43.621 42.059 0.281 0.000 1.179 73 L HN 0.368 nan 8.230 nan 0.000 0.429 74 V N 5.091 125.062 119.914 0.094 0.000 2.378 74 V HA 0.389 4.526 4.120 0.028 0.000 0.288 74 V C 0.269 176.388 176.094 0.041 0.000 1.016 74 V CA -0.398 61.934 62.300 0.054 0.000 0.840 74 V CB 1.701 33.534 31.823 0.018 0.000 0.994 74 V HN 0.531 nan 8.190 nan 0.000 0.431 75 I N 5.375 125.962 120.570 0.028 0.000 2.395 75 I HA 0.548 4.735 4.170 0.028 0.000 0.289 75 I C 0.567 176.679 176.117 -0.008 0.000 1.023 75 I CA 0.327 61.631 61.300 0.007 0.000 1.350 75 I CB 1.461 39.456 38.000 -0.009 0.000 1.409 75 I HN 0.807 nan 8.210 nan 0.000 0.507 76 T N 2.533 117.078 114.554 -0.015 0.000 2.868 76 T HA 0.438 4.804 4.350 0.028 0.000 0.306 76 T C -2.144 172.515 174.700 -0.070 0.000 1.224 76 T CA -1.230 60.858 62.100 -0.020 0.000 1.012 76 T CB 1.939 70.816 68.868 0.015 0.000 1.221 76 T HN 0.358 nan 8.240 nan 0.000 0.499 77 P HA 0.284 nan 4.420 nan 0.000 0.231 77 P C -0.579 176.348 177.300 -0.621 0.000 1.168 77 P CA 0.291 63.192 63.100 -0.332 0.000 0.779 77 P CB -0.021 31.474 31.700 -0.342 0.000 0.844 78 F N -0.213 119.739 119.950 0.003 0.000 2.576 78 F HA 0.466 5.004 4.527 0.018 0.000 0.313 78 F C -2.354 173.446 175.800 -0.001 0.000 1.078 78 F CA -2.921 55.080 58.000 0.002 0.000 0.921 78 F CB 0.965 39.964 39.000 -0.001 0.000 1.232 78 F HN -0.381 nan 8.300 nan 0.000 0.459 79 P HA 0.173 nan 4.420 nan 0.000 0.269 79 P C -0.683 176.667 177.300 0.083 0.000 1.209 79 P CA 0.002 63.161 63.100 0.098 0.000 0.776 79 P CB 0.541 32.287 31.700 0.076 0.000 0.876 80 L N 2.020 123.267 121.223 0.041 0.000 2.379 80 L HA 0.320 4.676 4.340 0.028 0.000 0.269 80 L C 0.505 177.371 176.870 -0.007 0.000 1.084 80 L CA -1.152 53.697 54.840 0.015 0.000 0.802 80 L CB 0.553 42.609 42.059 -0.004 0.000 1.175 80 L HN 0.248 nan 8.230 nan 0.000 0.448 81 L N 2.530 123.742 121.223 -0.019 0.000 2.462 81 L HA 0.242 4.599 4.340 0.028 0.000 0.272 81 L C 0.444 177.283 176.870 -0.050 0.000 1.166 81 L CA 0.283 55.103 54.840 -0.033 0.000 0.880 81 L CB 0.747 42.788 42.059 -0.030 0.000 1.142 81 L HN 0.679 nan 8.230 nan 0.000 0.473 82 A N 4.154 126.930 122.820 -0.074 0.000 2.546 82 A HA 0.448 4.785 4.320 0.028 0.000 0.243 82 A C 1.356 178.901 177.584 -0.066 0.000 1.063 82 A CA 0.422 52.400 52.037 -0.098 0.000 0.757 82 A CB -0.616 18.270 19.000 -0.191 0.000 0.991 82 A HN 1.837 nan 8.150 nan 0.000 0.503 83 G N 1.509 110.280 108.800 -0.048 0.000 2.179 83 G HA2 -0.193 3.783 3.960 0.028 0.000 0.260 83 G HA3 -0.193 3.783 3.960 0.028 0.000 0.260 83 G C 0.601 175.502 174.900 0.000 0.000 0.977 83 G CA 0.933 46.037 45.100 0.008 0.000 0.641 83 G HN 2.121 nan 8.290 nan 0.000 0.533 84 S N -1.157 114.521 115.700 -0.037 0.000 2.645 84 S HA 0.746 5.233 4.470 0.028 0.000 0.266 84 S C 0.214 174.767 174.600 -0.079 0.000 1.258 84 S CA -0.033 58.142 58.200 -0.042 0.000 0.990 84 S CB 2.515 65.691 63.200 -0.041 0.000 0.967 84 S HN 1.570 nan 8.310 nan 0.000 0.556 85 V N 0.987 120.856 119.914 -0.076 0.000 2.628 85 V HA 0.797 4.933 4.120 0.028 0.000 0.306 85 V C -0.834 175.202 176.094 -0.096 0.000 1.045 85 V CA -0.660 61.574 62.300 -0.110 0.000 0.905 85 V CB 1.691 33.452 31.823 -0.104 0.000 0.997 85 V HN 0.937 nan 8.190 nan 0.000 0.436 86 V N 7.265 127.111 119.914 -0.113 0.000 2.709 86 V HA 0.646 4.782 4.120 0.028 0.000 0.308 86 V C -0.171 175.847 176.094 -0.126 0.000 1.062 86 V CA -0.909 61.331 62.300 -0.100 0.000 0.901 86 V CB 2.040 33.813 31.823 -0.083 0.000 1.003 86 V HN 0.958 nan 8.190 nan 0.000 0.425 87 R N 3.954 124.381 120.500 -0.122 0.000 2.370 87 R HA 0.598 4.955 4.340 0.028 0.000 0.309 87 R C -0.099 176.087 176.300 -0.190 0.000 1.059 87 R CA 0.471 56.481 56.100 -0.150 0.000 0.981 87 R CB 0.907 31.134 30.300 -0.122 0.000 0.972 87 R HN 0.887 nan 8.270 nan 0.000 0.437 88 A N 4.174 126.746 122.820 -0.413 0.000 2.435 88 A HA 0.768 5.104 4.320 0.028 0.000 0.296 88 A C -0.717 176.358 177.584 -0.848 0.000 1.147 88 A CA -0.897 50.803 52.037 -0.562 0.000 0.775 88 A CB 1.621 20.281 19.000 -0.566 0.000 1.340 88 A HN 0.793 nan 8.150 nan 0.000 0.427 89 R N 0.047 120.251 120.500 -0.493 0.000 2.725 89 R HA 0.792 5.149 4.340 0.028 0.000 0.277 89 R C -0.529 175.819 176.300 0.080 0.000 0.987 89 R CA -0.389 55.580 56.100 -0.217 0.000 0.901 89 R CB 1.879 32.111 30.300 -0.114 0.000 1.207 89 R HN 1.004 nan 8.270 nan 0.000 0.463 90 A N 2.725 125.740 122.820 0.326 0.000 2.327 90 A HA 0.436 4.773 4.320 0.028 0.000 0.283 90 A C 0.484 178.111 177.584 0.072 0.000 1.127 90 A CA -0.835 51.356 52.037 0.256 0.000 0.810 90 A CB 0.423 19.536 19.000 0.188 0.000 1.066 90 A HN 0.848 nan 8.150 nan 0.000 0.492 91 L N 1.323 122.574 121.223 0.047 0.000 2.642 91 L HA 0.415 4.772 4.340 0.028 0.000 0.233 91 L C 1.224 178.088 176.870 -0.009 0.000 1.077 91 L CA 0.748 55.589 54.840 0.001 0.000 0.879 91 L CB 0.129 42.185 42.059 -0.004 0.000 1.151 91 L HN 1.002 nan 8.230 nan 0.000 0.495 92 G N -0.088 108.721 108.800 0.015 0.000 2.403 92 G HA2 0.236 4.213 3.960 0.028 0.000 0.223 92 G HA3 0.236 4.213 3.960 0.028 0.000 0.223 92 G C -1.412 173.536 174.900 0.079 0.000 1.287 92 G CA -0.660 44.459 45.100 0.032 0.000 0.982 92 G HN -0.119 nan 8.290 nan 0.000 0.471 93 M N -0.519 119.168 119.600 0.146 0.000 2.644 93 M HA 0.603 5.100 4.480 0.028 0.000 0.273 93 M C -1.775 174.604 176.300 0.132 0.000 1.253 93 M CA -0.691 54.674 55.300 0.109 0.000 0.852 93 M CB 2.628 35.237 32.600 0.014 0.000 1.708 93 M HN 0.590 nan 8.290 nan 0.000 0.471 94 L N 2.131 123.299 121.223 -0.092 0.000 2.305 94 L HA 0.526 4.883 4.340 0.028 0.000 0.284 94 L C -1.064 175.608 176.870 -0.330 0.000 1.013 94 L CA -0.086 54.481 54.840 -0.454 0.000 0.819 94 L CB 1.016 42.690 42.059 -0.641 0.000 1.227 94 L HN 0.513 nan 8.230 nan 0.000 0.417 95 K N 7.297 127.515 120.400 -0.303 0.000 2.227 95 K HA 0.695 5.032 4.320 0.028 0.000 0.280 95 K C -0.582 175.898 176.600 -0.200 0.000 1.041 95 K CA -0.220 55.953 56.287 -0.191 0.000 0.905 95 K CB 1.170 33.597 32.500 -0.121 0.000 1.068 95 K HN 0.754 nan 8.250 nan 0.000 0.470 96 M N -0.755 118.754 119.600 -0.152 0.000 2.721 96 M HA 0.484 4.980 4.480 0.028 0.000 0.271 96 M C -1.067 175.198 176.300 -0.059 0.000 1.259 96 M CA -0.947 54.290 55.300 -0.105 0.000 0.835 96 M CB 2.234 34.752 32.600 -0.137 0.000 1.689 96 M HN 0.504 nan 8.290 nan 0.000 0.470 97 T N -1.424 113.129 114.554 -0.002 0.000 2.900 97 T HA 0.772 5.139 4.350 0.028 0.000 0.295 97 T C -1.294 173.336 174.700 -0.117 0.000 1.044 97 T CA -0.581 61.507 62.100 -0.021 0.000 0.995 97 T CB 1.979 70.883 68.868 0.059 0.000 1.072 97 T HN 0.856 nan 8.240 nan 0.000 0.473 98 D N 0.448 120.626 120.400 -0.369 0.000 2.650 98 D HA 0.276 4.932 4.640 0.028 0.000 0.255 98 D C 1.309 176.830 176.300 -1.299 0.000 1.135 98 D CA -0.762 52.734 54.000 -0.840 0.000 1.099 98 D CB 0.379 40.886 40.800 -0.489 0.000 1.273 98 D HN 0.550 nan 8.370 nan 0.000 0.628 99 E N -0.170 119.099 120.200 -1.551 0.000 2.333 99 E HA -0.133 4.234 4.350 0.028 0.000 0.198 99 E C 0.658 177.011 176.600 -0.412 0.000 1.007 99 E CA 1.024 56.794 56.400 -1.051 0.000 0.845 99 E CB -0.429 28.835 29.700 -0.726 0.000 0.766 99 E HN 0.258 nan 8.360 nan 0.000 0.507 100 S N -0.232 115.251 115.700 -0.360 0.000 2.524 100 S HA 0.447 4.934 4.470 0.028 0.000 0.215 100 S C 0.650 175.174 174.600 -0.127 0.000 0.986 100 S CA 0.236 58.326 58.200 -0.182 0.000 0.911 100 S CB 0.825 63.936 63.200 -0.148 0.000 0.805 100 S HN 0.752 nan 8.310 nan 0.000 0.501 101 G N 1.090 109.801 108.800 -0.148 0.000 2.293 101 G HA2 0.033 4.010 3.960 0.028 0.000 0.282 101 G HA3 0.033 4.010 3.960 0.028 0.000 0.282 101 G C -0.505 174.346 174.900 -0.081 0.000 1.299 101 G CA -0.570 44.483 45.100 -0.078 0.000 1.018 101 G HN 0.711 nan 8.290 nan 0.000 0.478 102 V N -1.766 118.120 119.914 -0.047 0.000 3.185 102 V HA 0.718 4.855 4.120 0.028 0.000 0.305 102 V C -0.008 176.051 176.094 -0.058 0.000 1.090 102 V CA 0.667 62.939 62.300 -0.046 0.000 1.107 102 V CB 1.667 33.472 31.823 -0.030 0.000 1.061 102 V HN 1.339 nan 8.190 nan 0.000 0.480 103 D N 1.022 121.383 120.400 -0.065 0.000 2.614 103 D HA 0.633 5.289 4.640 0.028 0.000 0.203 103 D C -0.824 175.417 176.300 -0.097 0.000 1.312 103 D CA 0.440 54.398 54.000 -0.070 0.000 0.889 103 D CB 1.308 42.061 40.800 -0.078 0.000 1.615 103 D HN 1.206 nan 8.370 nan 0.000 0.567 104 A N 3.320 126.088 122.820 -0.086 0.000 2.365 104 A HA 0.810 5.146 4.320 0.028 0.000 0.318 104 A C -0.781 176.740 177.584 -0.104 0.000 1.091 104 A CA -0.796 51.174 52.037 -0.111 0.000 0.763 104 A CB 1.388 20.341 19.000 -0.078 0.000 1.248 104 A HN 0.248 nan 8.150 nan 0.000 0.442 105 K N 2.054 122.365 120.400 -0.148 0.000 2.292 105 K HA 0.423 4.760 4.320 0.028 0.000 0.257 105 K C -0.856 175.724 176.600 -0.034 0.000 0.940 105 K CA -0.442 55.796 56.287 -0.082 0.000 0.811 105 K CB 2.159 34.566 32.500 -0.155 0.000 1.120 105 K HN 0.701 nan 8.250 nan 0.000 0.428 106 L N 2.155 123.377 121.223 -0.002 0.000 2.439 106 L HA 0.189 4.545 4.340 0.028 0.000 0.269 106 L C -0.605 176.319 176.870 0.090 0.000 1.179 106 L CA -0.459 54.392 54.840 0.019 0.000 0.828 106 L CB 0.837 42.875 42.059 -0.035 0.000 1.106 106 L HN 0.238 nan 8.230 nan 0.000 0.467 107 V N 4.388 124.376 119.914 0.123 0.000 2.417 107 V HA 0.815 4.952 4.120 0.028 0.000 0.291 107 V C -0.006 176.168 176.094 0.134 0.000 1.024 107 V CA -0.267 62.125 62.300 0.153 0.000 0.861 107 V CB 1.136 33.076 31.823 0.195 0.000 0.985 107 V HN 0.918 nan 8.190 nan 0.000 0.436 108 A N 4.292 127.190 122.820 0.130 0.000 2.569 108 A HA 1.017 5.353 4.320 0.028 0.000 0.290 108 A C -0.848 176.767 177.584 0.052 0.000 1.136 108 A CA -0.468 51.648 52.037 0.131 0.000 0.710 108 A CB 2.321 21.466 19.000 0.241 0.000 1.303 108 A HN 1.525 nan 8.150 nan 0.000 0.413 109 V N -3.125 116.792 119.914 0.004 0.000 3.130 109 V HA 0.842 4.979 4.120 0.028 0.000 0.310 109 V C -3.161 172.894 176.094 -0.065 0.000 1.158 109 V CA -2.717 59.567 62.300 -0.026 0.000 1.029 109 V CB 1.512 33.316 31.823 -0.032 0.000 1.057 109 V HN 0.658 nan 8.190 nan 0.000 0.436 110 P HA 0.132 nan 4.420 nan 0.000 0.270 110 P C -0.224 177.055 177.300 -0.035 0.000 1.223 110 P CA 0.098 63.169 63.100 -0.047 0.000 0.785 110 P CB 0.087 31.778 31.700 -0.015 0.000 0.923 111 H N 2.346 121.339 119.070 -0.128 0.000 3.134 111 H HA -0.108 4.464 4.556 0.027 0.000 0.326 111 H C 0.716 176.004 175.328 -0.067 0.000 1.017 111 H CA 0.942 56.927 56.048 -0.104 0.000 1.359 111 H CB 0.327 30.025 29.762 -0.107 0.000 1.300 111 H HN 0.374 nan 8.280 nan 0.000 0.596 112 D N 4.519 124.790 120.400 -0.215 0.000 2.133 112 D HA -0.172 4.485 4.640 0.028 0.000 0.195 112 D C 2.143 178.510 176.300 0.112 0.000 0.997 112 D CA 2.353 56.321 54.000 -0.054 0.000 0.840 112 D CB -0.042 40.672 40.800 -0.144 0.000 0.947 112 D HN 0.760 nan 8.370 nan 0.000 0.452 113 K N 0.714 121.319 120.400 0.341 0.000 2.097 113 K HA -0.045 4.291 4.320 0.028 0.000 0.205 113 K C 2.336 178.989 176.600 0.089 0.000 1.050 113 K CA 1.138 57.531 56.287 0.176 0.000 0.938 113 K CB -1.086 31.485 32.500 0.119 0.000 0.718 113 K HN 0.115 nan 8.250 nan 0.000 0.442 114 V N -0.672 119.302 119.914 0.099 0.000 2.261 114 V HA -0.092 4.045 4.120 0.028 0.000 0.246 114 V C 1.612 177.727 176.094 0.036 0.000 1.047 114 V CA 1.250 63.570 62.300 0.033 0.000 1.015 114 V CB -0.090 31.742 31.823 0.015 0.000 0.642 114 V HN 0.714 nan 8.190 nan 0.000 0.446 115 C N 2.415 121.740 119.300 0.042 0.000 2.409 115 C HA 0.483 4.959 4.460 0.028 0.000 0.297 115 C C -0.951 174.049 174.990 0.016 0.000 1.083 115 C CA -1.524 57.510 59.018 0.026 0.000 1.515 115 C CB 0.502 28.250 27.740 0.014 0.000 1.869 115 C HN 0.350 nan 8.230 nan 0.000 0.413 116 P HA -0.122 nan 4.420 nan 0.000 0.218 116 P C 1.484 178.784 177.300 -0.001 0.000 1.149 116 P CA 1.558 64.664 63.100 0.009 0.000 0.817 116 P CB 0.034 31.743 31.700 0.014 0.000 0.785 117 M N -0.143 119.459 119.600 0.002 0.000 2.260 117 M HA -0.107 4.390 4.480 0.028 0.000 0.261 117 M C 1.634 177.921 176.300 -0.022 0.000 1.066 117 M CA 2.261 57.556 55.300 -0.010 0.000 1.082 117 M CB -2.021 30.570 32.600 -0.014 0.000 1.388 117 M HN 0.031 nan 8.290 nan 0.000 0.419 118 T N -3.436 111.104 114.554 -0.023 0.000 3.092 118 T HA 0.536 4.903 4.350 0.028 0.000 0.258 118 T C 1.618 176.295 174.700 -0.038 0.000 1.031 118 T CA 0.229 62.309 62.100 -0.033 0.000 0.925 118 T CB -0.174 68.674 68.868 -0.033 0.000 1.036 118 T HN 0.275 nan 8.240 nan 0.000 0.544 119 A N 2.971 125.770 122.820 -0.035 0.000 2.066 119 A HA -0.049 4.288 4.320 0.028 0.000 0.218 119 A C 2.091 179.650 177.584 -0.042 0.000 1.157 119 A CA 1.253 53.263 52.037 -0.044 0.000 0.670 119 A CB -0.924 18.053 19.000 -0.037 0.000 0.804 119 A HN 0.842 nan 8.150 nan 0.000 0.453 120 N N -0.225 118.453 118.700 -0.036 0.000 2.331 120 N HA 0.020 4.777 4.740 0.028 0.000 0.180 120 N C 0.273 175.759 175.510 -0.040 0.000 1.019 120 N CA 0.314 53.344 53.050 -0.034 0.000 0.881 120 N CB -0.475 37.994 38.487 -0.030 0.000 0.972 120 N HN 0.406 nan 8.380 nan 0.000 0.435 121 L N 1.187 122.383 121.223 -0.045 0.000 2.407 121 L HA 0.188 4.545 4.340 0.028 0.000 0.282 121 L C 0.796 177.637 176.870 -0.049 0.000 1.110 121 L CA -0.325 54.484 54.840 -0.051 0.000 0.863 121 L CB 0.729 42.755 42.059 -0.056 0.000 1.207 121 L HN 0.171 nan 8.230 nan 0.000 0.454 122 K N 1.244 121.616 120.400 -0.047 0.000 2.348 122 K HA 0.174 4.511 4.320 0.028 0.000 0.194 122 K C 0.554 177.130 176.600 -0.039 0.000 1.052 122 K CA 0.289 56.553 56.287 -0.039 0.000 1.004 122 K CB 0.703 33.183 32.500 -0.034 0.000 0.873 122 K HN 0.690 nan 8.250 nan 0.000 0.523 123 S N -1.070 114.599 115.700 -0.051 0.000 2.611 123 S HA 0.264 4.751 4.470 0.028 0.000 0.268 123 S C 0.678 175.227 174.600 -0.085 0.000 1.156 123 S CA -0.780 57.386 58.200 -0.056 0.000 0.817 123 S CB 0.535 63.706 63.200 -0.050 0.000 1.122 123 S HN -0.120 nan 8.310 nan 0.000 0.466 124 I N 1.660 122.174 120.570 -0.093 0.000 2.248 124 I HA -0.175 4.012 4.170 0.028 0.000 0.248 124 I C 1.558 177.531 176.117 -0.240 0.000 1.107 124 I CA 1.947 63.147 61.300 -0.167 0.000 1.373 124 I CB -0.503 37.421 38.000 -0.127 0.000 1.055 124 I HN 0.735 nan 8.210 nan 0.000 0.418 125 D N -0.040 120.256 120.400 -0.173 0.000 2.348 125 D HA -0.138 4.518 4.640 0.028 0.000 0.216 125 D C 1.234 177.447 176.300 -0.146 0.000 0.970 125 D CA 0.791 54.688 54.000 -0.171 0.000 0.889 125 D CB -0.190 40.543 40.800 -0.111 0.000 0.912 125 D HN 0.467 nan 8.370 nan 0.000 0.524 126 D N 0.672 120.996 120.400 -0.126 0.000 2.289 126 D HA -0.020 4.636 4.640 0.028 0.000 0.207 126 D C 0.756 176.980 176.300 -0.126 0.000 0.966 126 D CA 0.143 54.081 54.000 -0.104 0.000 0.868 126 D CB 0.503 41.256 40.800 -0.079 0.000 0.943 126 D HN 0.015 nan 8.370 nan 0.000 0.514 127 V N 3.485 123.296 119.914 -0.173 0.000 2.540 127 V HA 0.014 4.151 4.120 0.028 0.000 0.297 127 V C -1.944 174.013 176.094 -0.229 0.000 1.024 127 V CA -1.043 61.133 62.300 -0.206 0.000 1.105 127 V CB 0.341 32.008 31.823 -0.260 0.000 0.938 127 V HN -0.033 nan 8.190 nan 0.000 0.482 128 P HA -0.021 nan 4.420 nan 0.000 0.264 128 P C 0.644 177.796 177.300 -0.245 0.000 1.179 128 P CA 0.505 63.488 63.100 -0.194 0.000 0.763 128 P CB 0.583 32.146 31.700 -0.228 0.000 0.806 129 A N 3.844 126.596 122.820 -0.113 0.000 1.940 129 A HA -0.243 4.094 4.320 0.028 0.000 0.219 129 A C 1.966 179.523 177.584 -0.045 0.000 1.176 129 A CA 2.028 54.018 52.037 -0.078 0.000 0.631 129 A CB -1.820 17.177 19.000 -0.006 0.000 0.814 129 A HN 0.751 nan 8.150 nan 0.000 0.446 130 Y N -0.980 119.311 120.300 -0.014 0.000 2.242 130 Y HA -0.016 4.549 4.550 0.025 0.000 0.291 130 Y C 1.791 177.702 175.900 0.019 0.000 1.137 130 Y CA 1.190 59.291 58.100 0.003 0.000 1.181 130 Y CB -0.714 37.742 38.460 -0.007 0.000 0.989 130 Y HN 0.161 nan 8.280 nan 0.000 0.527 131 L N 1.123 121.780 121.223 -0.942 0.000 2.068 131 L HA -0.008 4.348 4.340 0.028 0.000 0.204 131 L C 2.188 178.946 176.870 -0.186 0.000 1.076 131 L CA 1.598 56.047 54.840 -0.651 0.000 0.753 131 L CB -0.747 40.834 42.059 -0.798 0.000 0.910 131 L HN 0.143 nan 8.230 nan 0.000 0.439 132 K N -0.301 119.989 120.400 -0.184 0.000 2.074 132 K HA -0.195 4.142 4.320 0.028 0.000 0.209 132 K C 1.760 178.513 176.600 0.255 0.000 1.048 132 K CA 1.670 57.960 56.287 0.006 0.000 0.926 132 K CB -0.346 31.952 32.500 -0.336 0.000 0.713 132 K HN 0.381 nan 8.250 nan 0.000 0.444 133 D N 0.875 121.364 120.400 0.148 0.000 2.117 133 D HA -0.158 4.499 4.640 0.028 0.000 0.197 133 D C 2.039 178.475 176.300 0.227 0.000 0.987 133 D CA 1.158 55.280 54.000 0.203 0.000 0.829 133 D CB -0.136 40.752 40.800 0.147 0.000 0.961 133 D HN 0.278 nan 8.370 nan 0.000 0.460 134 Q N -0.009 119.898 119.800 0.180 0.000 2.084 134 Q HA -0.098 4.259 4.340 0.028 0.000 0.202 134 Q C 2.511 178.657 176.000 0.243 0.000 0.978 134 Q CA 0.748 56.665 55.803 0.191 0.000 0.844 134 Q CB -0.006 28.817 28.738 0.142 0.000 0.898 134 Q HN 0.379 nan 8.270 nan 0.000 0.426 135 I N 0.695 121.415 120.570 0.251 0.000 2.252 135 I HA -0.262 3.925 4.170 0.028 0.000 0.245 135 I C 2.571 178.935 176.117 0.412 0.000 1.102 135 I CA 1.023 62.516 61.300 0.320 0.000 1.385 135 I CB -0.201 38.044 38.000 0.407 0.000 1.064 135 I HN 0.143 nan 8.210 nan 0.000 0.414 136 K N 0.230 120.853 120.400 0.372 0.000 2.057 136 K HA -0.280 4.057 4.320 0.028 0.000 0.207 136 K C 2.417 179.158 176.600 0.234 0.000 1.049 136 K CA 1.519 57.963 56.287 0.263 0.000 0.931 136 K CB -0.293 32.350 32.500 0.238 0.000 0.714 136 K HN 0.382 nan 8.250 nan 0.000 0.440 137 H N -0.201 118.968 119.070 0.164 0.000 2.353 137 H HA -0.185 4.387 4.556 0.027 0.000 0.300 137 H C 2.006 177.377 175.328 0.071 0.000 1.090 137 H CA 1.990 58.104 56.048 0.110 0.000 1.327 137 H CB -0.263 29.561 29.762 0.104 0.000 1.383 137 H HN 0.291 nan 8.280 nan 0.000 0.508 138 F N 0.806 120.749 119.950 -0.013 0.000 2.069 138 F HA -0.227 4.318 4.527 0.030 0.000 0.298 138 F C 2.041 177.604 175.800 -0.396 0.000 1.113 138 F CA 1.632 59.470 58.000 -0.269 0.000 1.214 138 F CB -0.889 37.832 39.000 -0.466 0.000 0.978 138 F HN 0.028 nan 8.300 nan 0.000 0.474 139 F N 1.016 120.866 119.950 -0.167 0.000 2.234 139 F HA -0.103 4.442 4.527 0.031 0.000 0.299 139 F C 2.388 178.158 175.800 -0.050 0.000 1.087 139 F CA 1.625 59.513 58.000 -0.186 0.000 1.340 139 F CB -0.862 38.099 39.000 -0.064 0.000 1.031 139 F HN 0.059 nan 8.300 nan 0.000 0.500 140 E N -0.647 119.575 120.200 0.037 0.000 2.150 140 E HA -0.185 4.182 4.350 0.028 0.000 0.193 140 E C 1.881 178.412 176.600 -0.115 0.000 0.985 140 E CA 1.008 57.394 56.400 -0.024 0.000 0.814 140 E CB 0.017 29.685 29.700 -0.055 0.000 0.752 140 E HN 0.361 nan 8.360 nan 0.000 0.466 141 Q N -1.406 118.245 119.800 -0.249 0.000 2.369 141 Q HA -0.002 4.355 4.340 0.028 0.000 0.254 141 Q C 1.853 177.706 176.000 -0.245 0.000 0.858 141 Q CA 0.236 55.876 55.803 -0.271 0.000 0.961 141 Q CB 0.011 28.494 28.738 -0.425 0.000 1.119 141 Q HN 0.553 nan 8.270 nan 0.000 0.538 142 Y N 0.724 120.644 120.300 -0.634 0.000 2.256 142 Y HA -0.024 4.543 4.550 0.027 0.000 0.288 142 Y C 1.466 177.149 175.900 -0.361 0.000 1.155 142 Y CA 0.989 58.699 58.100 -0.650 0.000 1.203 142 Y CB -0.083 37.598 38.460 -1.298 0.000 0.980 142 Y HN -0.155 nan 8.280 nan 0.000 0.530 143 K N 0.785 120.722 120.400 -0.772 0.000 2.410 143 K HA 0.314 4.651 4.320 0.028 0.000 0.200 143 K C 1.923 178.353 176.600 -0.284 0.000 1.023 143 K CA 0.310 56.227 56.287 -0.618 0.000 1.149 143 K CB 0.238 32.313 32.500 -0.707 0.000 0.859 143 K HN 0.463 nan 8.250 nan 0.000 0.514 144 A N 0.902 123.599 122.820 -0.205 0.000 1.986 144 A HA -0.136 4.201 4.320 0.028 0.000 0.220 144 A C 1.589 179.124 177.584 -0.082 0.000 1.171 144 A CA 1.311 53.283 52.037 -0.109 0.000 0.640 144 A CB -0.226 18.721 19.000 -0.089 0.000 0.811 144 A HN 0.290 nan 8.150 nan 0.000 0.451 145 L N -0.013 121.153 121.223 -0.094 0.000 2.872 145 L HA 0.184 4.541 4.340 0.028 0.000 0.245 145 L C -0.532 176.298 176.870 -0.068 0.000 1.211 145 L CA -0.413 54.390 54.840 -0.062 0.000 1.013 145 L CB 0.252 42.285 42.059 -0.042 0.000 1.326 145 L HN 0.109 nan 8.230 nan 0.000 0.525 146 E N 2.117 122.257 120.200 -0.099 0.000 2.089 146 E HA 0.195 4.562 4.350 0.028 0.000 0.284 146 E C -0.203 176.361 176.600 -0.059 0.000 1.023 146 E CA -0.304 56.042 56.400 -0.090 0.000 0.819 146 E CB 0.756 30.372 29.700 -0.141 0.000 1.076 146 E HN 0.019 nan 8.360 nan 0.000 0.396 147 K N 0.662 121.040 120.400 -0.037 0.000 2.484 147 K HA 0.077 4.414 4.320 0.028 0.000 0.280 147 K C 1.113 177.705 176.600 -0.014 0.000 1.013 147 K CA 0.815 57.092 56.287 -0.018 0.000 1.029 147 K CB 0.425 32.917 32.500 -0.013 0.000 0.902 147 K HN 0.831 nan 8.250 nan 0.000 0.481 148 G N 2.272 111.079 108.800 0.012 0.000 2.184 148 G HA2 -0.247 3.730 3.960 0.028 0.000 0.264 148 G HA3 -0.247 3.730 3.960 0.028 0.000 0.264 148 G C -0.036 174.873 174.900 0.015 0.000 0.975 148 G CA 0.333 45.449 45.100 0.027 0.000 0.642 148 G HN 0.478 nan 8.290 nan 0.000 0.536 149 K N 0.010 120.405 120.400 -0.009 0.000 2.208 149 K HA 0.721 5.058 4.320 0.028 0.000 0.247 149 K C 0.117 176.739 176.600 0.037 0.000 0.953 149 K CA -0.345 55.884 56.287 -0.096 0.000 0.837 149 K CB 2.069 34.475 32.500 -0.157 0.000 1.131 149 K HN 0.676 nan 8.250 nan 0.000 0.431 150 W N -0.956 120.296 121.300 -0.080 0.000 3.146 150 W HA 0.548 5.225 4.660 0.028 0.000 0.319 150 W C -1.803 174.680 176.519 -0.060 0.000 1.258 150 W CA -0.925 56.373 57.345 -0.078 0.000 1.189 150 W CB 0.369 29.794 29.460 -0.059 0.000 1.412 150 W HN 0.098 nan 8.180 nan 0.000 0.567 151 V N 2.687 122.790 119.914 0.315 0.000 2.709 151 V HA 0.470 4.606 4.120 0.028 0.000 0.308 151 V C -0.452 175.839 176.094 0.328 0.000 1.062 151 V CA -0.922 61.508 62.300 0.217 0.000 0.901 151 V CB 2.007 33.906 31.823 0.127 0.000 1.003 151 V HN 0.405 nan 8.190 nan 0.000 0.425 152 K N 3.244 123.836 120.400 0.320 0.000 2.426 152 K HA 0.614 4.951 4.320 0.028 0.000 0.254 152 K C -1.135 175.518 176.600 0.090 0.000 0.936 152 K CA -0.619 55.791 56.287 0.205 0.000 0.801 152 K CB 2.530 35.176 32.500 0.242 0.000 1.139 152 K HN 0.407 nan 8.250 nan 0.000 0.424 153 V N 3.218 123.150 119.914 0.030 0.000 2.432 153 V HA 0.121 4.258 4.120 0.028 0.000 0.275 153 V C 1.171 177.225 176.094 -0.066 0.000 1.043 153 V CA -0.109 62.158 62.300 -0.055 0.000 0.925 153 V CB 1.331 33.106 31.823 -0.079 0.000 0.985 153 V HN 0.749 nan 8.190 nan 0.000 0.466 154 E N 2.773 122.912 120.200 -0.102 0.000 2.276 154 E HA 0.407 4.774 4.350 0.028 0.000 0.193 154 E C 0.889 177.430 176.600 -0.097 0.000 0.983 154 E CA 0.770 57.127 56.400 -0.073 0.000 0.861 154 E CB 0.670 30.338 29.700 -0.052 0.000 0.817 154 E HN 0.997 nan 8.360 nan 0.000 0.485 155 G N -0.492 108.178 108.800 -0.217 0.000 2.325 155 G HA2 -0.034 3.943 3.960 0.028 0.000 0.285 155 G HA3 -0.034 3.943 3.960 0.028 0.000 0.285 155 G C -1.777 172.905 174.900 -0.363 0.000 1.303 155 G CA -0.906 44.049 45.100 -0.241 0.000 0.970 155 G HN 0.070 nan 8.290 nan 0.000 0.490 156 W N 0.092 121.393 121.300 0.002 0.000 2.497 156 W HA 0.749 5.424 4.660 0.026 0.000 0.359 156 W C 0.025 176.536 176.519 -0.014 0.000 1.131 156 W CA -0.051 57.290 57.345 -0.007 0.000 1.280 156 W CB 1.629 31.086 29.460 -0.005 0.000 1.319 156 W HN 0.605 nan 8.180 nan 0.000 0.626 157 D N -1.142 119.407 120.400 0.248 0.000 2.596 157 D HA 0.468 5.125 4.640 0.028 0.000 0.262 157 D C -0.136 176.226 176.300 0.103 0.000 1.210 157 D CA -0.472 53.604 54.000 0.126 0.000 0.873 157 D CB 2.138 42.971 40.800 0.055 0.000 1.408 157 D HN 0.465 nan 8.370 nan 0.000 0.441 158 G N -0.118 108.706 108.800 0.042 0.000 2.606 158 G HA2 0.377 4.354 3.960 0.028 0.000 0.262 158 G HA3 0.377 4.354 3.960 0.028 0.000 0.262 158 G C 1.365 176.233 174.900 -0.054 0.000 1.394 158 G CA -0.407 44.694 45.100 0.001 0.000 1.044 158 G HN 0.505 nan 8.290 nan 0.000 0.553 159 I N -0.342 120.167 120.570 -0.101 0.000 2.315 159 I HA -0.111 4.076 4.170 0.028 0.000 0.248 159 I C 2.146 178.073 176.117 -0.316 0.000 1.117 159 I CA 0.998 62.146 61.300 -0.254 0.000 1.404 159 I CB -0.116 37.743 38.000 -0.236 0.000 1.071 159 I HN 0.296 nan 8.210 nan 0.000 0.419 160 D N 1.198 121.531 120.400 -0.112 0.000 2.104 160 D HA -0.156 4.500 4.640 0.028 0.000 0.194 160 D C 2.260 178.550 176.300 -0.016 0.000 0.994 160 D CA 1.638 55.628 54.000 -0.016 0.000 0.830 160 D CB -0.066 40.745 40.800 0.018 0.000 0.959 160 D HN 0.312 nan 8.370 nan 0.000 0.452 161 A N 0.750 123.551 122.820 -0.032 0.000 1.902 161 A HA -0.071 4.265 4.320 0.028 0.000 0.217 161 A C 2.315 179.875 177.584 -0.039 0.000 1.181 161 A CA 2.419 54.443 52.037 -0.020 0.000 0.623 161 A CB -0.875 18.118 19.000 -0.011 0.000 0.818 161 A HN 0.246 nan 8.150 nan 0.000 0.443 162 A N -0.603 122.163 122.820 -0.089 0.000 1.883 162 A HA -0.230 4.107 4.320 0.028 0.000 0.217 162 A C 1.938 179.487 177.584 -0.059 0.000 1.186 162 A CA 1.854 53.826 52.037 -0.109 0.000 0.624 162 A CB -1.114 17.789 19.000 -0.162 0.000 0.822 162 A HN 0.768 nan 8.150 nan 0.000 0.444 163 H N -0.933 118.119 119.070 -0.031 0.000 2.387 163 H HA -0.116 4.456 4.556 0.028 0.000 0.299 163 H C 2.204 177.508 175.328 -0.040 0.000 1.090 163 H CA 1.424 57.450 56.048 -0.035 0.000 1.332 163 H CB 0.047 29.810 29.762 0.002 0.000 1.386 163 H HN 0.549 nan 8.280 nan 0.000 0.516 164 K N 1.143 121.597 120.400 0.089 0.000 2.063 164 K HA -0.235 4.102 4.320 0.028 0.000 0.208 164 K C 2.160 178.767 176.600 0.011 0.000 1.048 164 K CA 1.810 58.121 56.287 0.040 0.000 0.928 164 K CB 0.100 32.615 32.500 0.026 0.000 0.713 164 K HN 0.138 nan 8.250 nan 0.000 0.442 165 E N 0.860 121.055 120.200 -0.008 0.000 2.058 165 E HA -0.182 4.185 4.350 0.028 0.000 0.194 165 E C 1.821 178.392 176.600 -0.049 0.000 0.997 165 E CA 1.715 58.095 56.400 -0.032 0.000 0.801 165 E CB -0.166 29.503 29.700 -0.053 0.000 0.746 165 E HN 0.416 nan 8.360 nan 0.000 0.450 166 I N 0.121 120.647 120.570 -0.073 0.000 2.179 166 I HA -0.294 3.892 4.170 0.028 0.000 0.242 166 I C 2.328 178.415 176.117 -0.050 0.000 1.088 166 I CA 1.625 62.859 61.300 -0.111 0.000 1.357 166 I CB -0.548 37.346 38.000 -0.178 0.000 1.051 166 I HN 0.170 nan 8.210 nan 0.000 0.409 167 T N 0.343 114.887 114.554 -0.017 0.000 2.607 167 T HA -0.224 4.142 4.350 0.028 0.000 0.267 167 T C 1.543 176.246 174.700 0.006 0.000 1.049 167 T CA 1.921 64.020 62.100 -0.002 0.000 1.162 167 T CB -0.406 68.468 68.868 0.010 0.000 0.863 167 T HN 0.330 nan 8.240 nan 0.000 0.424 168 D N 0.727 121.131 120.400 0.006 0.000 2.144 168 D HA -0.026 4.631 4.640 0.028 0.000 0.199 168 D C 2.381 178.695 176.300 0.024 0.000 0.984 168 D CA 1.239 55.248 54.000 0.014 0.000 0.834 168 D CB -0.878 39.928 40.800 0.010 0.000 0.955 168 D HN 0.494 nan 8.370 nan 0.000 0.465 169 G N 0.869 109.676 108.800 0.012 0.000 2.418 169 G HA2 -0.216 3.761 3.960 0.028 0.000 0.217 169 G HA3 -0.216 3.761 3.960 0.028 0.000 0.217 169 G C 1.898 176.835 174.900 0.062 0.000 1.158 169 G CA 0.724 45.841 45.100 0.029 0.000 0.771 169 G HN 0.227 nan 8.290 nan 0.000 0.545 170 V N 1.603 121.537 119.914 0.034 0.000 2.287 170 V HA -0.184 3.953 4.120 0.028 0.000 0.248 170 V C 3.353 179.510 176.094 0.105 0.000 1.053 170 V CA 2.208 64.541 62.300 0.056 0.000 1.027 170 V CB -0.936 30.899 31.823 0.020 0.000 0.646 170 V HN 0.499 nan 8.190 nan 0.000 0.447 171 A N 0.587 123.449 122.820 0.071 0.000 1.865 171 A HA -0.271 4.066 4.320 0.028 0.000 0.217 171 A C 2.024 179.657 177.584 0.082 0.000 1.191 171 A CA 2.260 54.336 52.037 0.066 0.000 0.623 171 A CB -0.835 18.189 19.000 0.040 0.000 0.826 171 A HN 0.616 nan 8.150 nan 0.000 0.444 172 N N -0.878 117.872 118.700 0.083 0.000 2.149 172 N HA -0.167 4.590 4.740 0.028 0.000 0.188 172 N C 1.354 176.923 175.510 0.099 0.000 1.019 172 N CA 1.540 54.635 53.050 0.075 0.000 0.857 172 N CB -0.715 37.814 38.487 0.070 0.000 0.997 172 N HN 0.561 nan 8.380 nan 0.000 0.426 173 F N 1.533 121.491 119.950 0.012 0.000 2.269 173 F HA -0.067 4.477 4.527 0.029 0.000 0.301 173 F C 0.775 176.586 175.800 0.018 0.000 1.082 173 F CA 1.043 59.054 58.000 0.019 0.000 1.360 173 F CB 0.134 39.151 39.000 0.028 0.000 1.041 173 F HN -0.078 nan 8.300 nan 0.000 0.512 174 K N 1.456 121.894 120.400 0.064 0.000 2.969 174 K HA 0.160 4.496 4.320 0.028 0.000 0.222 174 K C -0.247 176.327 176.600 -0.044 0.000 1.172 174 K CA -0.193 56.081 56.287 -0.022 0.000 1.192 174 K CB -0.001 32.538 32.500 0.066 0.000 1.111 174 K HN 0.115 nan 8.250 nan 0.000 0.457 175 K N 0.000 120.355 120.400 -0.075 0.000 2.780 175 K HA 0.000 4.337 4.320 0.028 0.000 0.191 175 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 175 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543