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 3qed_1_C DATA FIRST_RESID 26 DATA SEQUENCE DPQAENPIFT DVFTADPAAL VHKGRVYLYA GRDEAPDNTT FFVXNEWLVY DATA SEQUENCE SSDDXANWEA HGPGLRAKDF TWAKGDAWAS QVIERNGKFY WYVTVRHDDT DATA SEQUENCE KPGFAIGVAV GDSPIGPFKD ALGKALITND XTTDTPIDWD DIDPSVFIDD DATA SEQUENCE DGQAYLFWGN TRPRYAKLKK NXVELDGPIR AIEGLPEFTE AIWVHKYQDN DATA SEQUENCE YYLSYAXGFP EKIGYAXGKS IKGPWVYKGI LNEVAGNTPT NHQAIIEFNN DATA SEQUENCE KHYFIYHTGA GRPDGGQYRR SVSIDELFYN PDGTIKRIVX TTEGVAPNKS DATA SEQUENCE PE 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.305 176.300 0.009 0.000 2.045 26 D CA 0.000 54.002 54.000 0.004 0.000 0.868 26 D CB 0.000 40.804 40.800 0.007 0.000 0.688 27 P HA 0.396 nan 4.420 nan 0.000 0.281 27 P C -0.010 177.298 177.300 0.014 0.000 1.249 27 P CA -0.250 62.856 63.100 0.010 0.000 0.810 27 P CB 1.338 33.042 31.700 0.007 0.000 1.008 28 Q N 0.080 119.892 119.800 0.020 0.000 2.454 28 Q HA 0.461 4.801 4.340 0.000 0.000 0.247 28 Q C -0.098 175.914 176.000 0.020 0.000 1.028 28 Q CA -0.326 55.494 55.803 0.027 0.000 0.910 28 Q CB 0.527 29.285 28.738 0.034 0.000 1.276 28 Q HN 0.604 nan 8.270 nan 0.000 0.489 29 A N 2.576 125.411 122.820 0.025 0.000 2.252 29 A HA 0.173 4.493 4.320 0.000 0.000 0.309 29 A C -0.262 177.321 177.584 -0.002 0.000 1.285 29 A CA -0.569 51.479 52.037 0.018 0.000 0.900 29 A CB 0.375 19.398 19.000 0.038 0.000 1.157 29 A HN 0.670 nan 8.150 nan 0.000 0.536 30 E N 1.788 121.979 120.200 -0.014 0.000 2.534 30 E HA -0.055 4.295 4.350 0.000 0.000 0.264 30 E C -0.395 176.159 176.600 -0.076 0.000 0.981 30 E CA 0.436 56.817 56.400 -0.032 0.000 0.948 30 E CB 0.435 30.117 29.700 -0.030 0.000 0.934 30 E HN 0.594 nan 8.360 nan 0.000 0.459 31 N N 3.312 121.968 118.700 -0.074 0.000 2.456 31 N HA 0.311 5.051 4.740 0.000 0.000 0.288 31 N C -2.441 173.011 175.510 -0.097 0.000 1.059 31 N CA -1.498 51.478 53.050 -0.124 0.000 0.946 31 N CB 1.151 39.583 38.487 -0.092 0.000 1.150 31 N HN 0.157 nan 8.380 nan 0.000 0.479 32 P HA 0.227 nan 4.420 nan 0.000 0.274 32 P C 1.056 178.181 177.300 -0.292 0.000 1.231 32 P CA -0.428 62.535 63.100 -0.228 0.000 0.790 32 P CB 0.760 32.360 31.700 -0.166 0.000 0.951 33 I N -2.734 117.519 120.570 -0.529 0.000 3.059 33 I HA 0.170 4.340 4.170 0.000 0.000 0.270 33 I C -0.361 175.372 176.117 -0.640 0.000 1.238 33 I CA 0.839 61.745 61.300 -0.657 0.000 1.478 33 I CB -0.352 37.054 38.000 -0.990 0.000 1.097 33 I HN -0.087 nan 8.210 nan 0.000 0.455 34 F N 1.351 121.143 119.950 -0.263 0.000 2.518 34 F HA 0.409 4.936 4.527 0.000 0.000 0.323 34 F C 1.067 176.759 175.800 -0.181 0.000 1.129 34 F CA -1.391 56.473 58.000 -0.227 0.000 0.920 34 F CB 1.626 40.445 39.000 -0.301 0.000 1.160 34 F HN -0.110 nan 8.300 nan 0.000 0.440 35 T N -3.706 110.872 114.554 0.041 0.000 2.985 35 T HA 0.052 4.402 4.350 0.000 0.000 0.254 35 T C 0.667 175.288 174.700 -0.132 0.000 1.021 35 T CA 0.427 62.487 62.100 -0.067 0.000 0.957 35 T CB -0.209 68.631 68.868 -0.046 0.000 1.047 35 T HN 0.415 nan 8.240 nan 0.000 0.511 36 D N 1.898 122.242 120.400 -0.094 0.000 2.360 36 D HA 0.195 4.835 4.640 0.000 0.000 0.210 36 D C 0.733 176.925 176.300 -0.181 0.000 1.047 36 D CA 0.011 53.938 54.000 -0.123 0.000 0.854 36 D CB 0.130 40.892 40.800 -0.063 0.000 0.936 36 D HN 0.542 nan 8.370 nan 0.000 0.514 37 V N -3.429 116.359 119.914 -0.211 0.000 3.114 37 V HA 0.625 4.746 4.120 0.000 0.000 0.308 37 V C -1.145 174.769 176.094 -0.300 0.000 1.168 37 V CA -1.457 60.718 62.300 -0.208 0.000 1.015 37 V CB 1.500 33.298 31.823 -0.042 0.000 1.050 37 V HN -0.156 nan 8.190 nan 0.000 0.433 38 F N 1.724 121.693 119.950 0.032 0.000 2.404 38 F HA 0.769 5.297 4.527 0.000 0.000 0.345 38 F C 0.953 176.770 175.800 0.028 0.000 1.110 38 F CA 0.002 58.012 58.000 0.017 0.000 1.130 38 F CB 1.888 40.884 39.000 -0.007 0.000 1.129 38 F HN 0.848 nan 8.300 nan 0.000 0.500 39 T N 0.264 114.942 114.554 0.207 0.000 2.900 39 T HA 0.942 5.292 4.350 0.000 0.000 0.295 39 T C -0.796 173.945 174.700 0.069 0.000 1.044 39 T CA -0.892 61.298 62.100 0.150 0.000 0.995 39 T CB 1.931 70.922 68.868 0.204 0.000 1.072 39 T HN 0.868 nan 8.240 nan 0.000 0.473 40 A N 1.173 124.028 122.820 0.058 0.000 2.594 40 A HA 0.756 5.076 4.320 0.000 0.000 0.291 40 A C -0.965 176.694 177.584 0.126 0.000 1.105 40 A CA -0.845 51.188 52.037 -0.006 0.000 0.694 40 A CB 0.706 19.548 19.000 -0.263 0.000 1.291 40 A HN 0.873 nan 8.150 nan 0.000 0.410 41 D N -0.112 120.432 120.400 0.239 0.000 2.697 41 D HA -0.104 4.536 4.640 0.000 0.000 0.238 41 D C -2.278 174.062 176.300 0.066 0.000 1.152 41 D CA 1.233 55.107 54.000 -0.210 0.000 0.666 41 D CB -1.553 39.043 40.800 -0.340 0.000 1.037 41 D HN 0.426 nan 8.370 nan 0.000 0.423 42 P HA 0.354 nan 4.420 nan 0.000 0.269 42 P C -0.615 176.785 177.300 0.167 0.000 1.215 42 P CA -0.064 63.106 63.100 0.117 0.000 0.780 42 P CB 1.234 32.907 31.700 -0.046 0.000 0.898 43 A N 0.954 123.911 122.820 0.229 0.000 2.539 43 A HA 0.821 5.142 4.320 0.000 0.000 0.296 43 A C -1.328 176.454 177.584 0.330 0.000 1.073 43 A CA -0.387 51.844 52.037 0.324 0.000 0.700 43 A CB 1.786 21.061 19.000 0.459 0.000 1.296 43 A HN 0.658 nan 8.150 nan 0.000 0.405 44 A N 0.657 123.709 122.820 0.387 0.000 2.609 44 A HA 0.870 5.190 4.320 0.000 0.000 0.291 44 A C -1.174 176.676 177.584 0.442 0.000 1.096 44 A CA -0.147 52.101 52.037 0.352 0.000 0.684 44 A CB 1.246 20.339 19.000 0.154 0.000 1.282 44 A HN 2.319 nan 8.150 nan 0.000 0.412 45 L N -1.278 120.187 121.223 0.403 0.000 2.568 45 L HA 0.909 5.249 4.340 0.000 0.000 0.257 45 L C -1.900 175.190 176.870 0.367 0.000 1.024 45 L CA -0.919 54.161 54.840 0.401 0.000 0.854 45 L CB 1.534 43.845 42.059 0.420 0.000 1.460 45 L HN 0.487 nan 8.230 nan 0.000 0.409 46 V N 1.507 121.640 119.914 0.365 0.000 2.357 46 V HA 0.440 4.560 4.120 0.000 0.000 0.284 46 V C -1.067 175.292 176.094 0.442 0.000 1.018 46 V CA -0.222 62.297 62.300 0.365 0.000 0.841 46 V CB 0.894 32.932 31.823 0.359 0.000 0.991 46 V HN 0.846 nan 8.190 nan 0.000 0.437 47 H N 4.592 123.887 119.070 0.375 0.000 2.727 47 H HA 0.427 4.983 4.556 0.000 0.000 0.330 47 H C 0.019 175.535 175.328 0.313 0.000 0.986 47 H CA -0.879 55.374 56.048 0.342 0.000 1.251 47 H CB 0.806 30.772 29.762 0.339 0.000 1.493 47 H HN 0.629 nan 8.280 nan 0.000 0.515 48 K N 4.256 124.546 120.400 -0.183 0.000 3.451 48 K HA -0.233 4.088 4.320 0.000 0.000 0.273 48 K C 0.848 177.460 176.600 0.020 0.000 0.944 48 K CA 0.899 57.081 56.287 -0.175 0.000 0.734 48 K CB -1.572 30.696 32.500 -0.388 0.000 1.437 48 K HN 1.206 nan 8.250 nan 0.000 0.454 49 G N -0.188 108.680 108.800 0.115 0.000 2.212 49 G HA2 -0.364 3.596 3.960 0.000 0.000 0.266 49 G HA3 -0.364 3.596 3.960 0.000 0.000 0.266 49 G C 0.095 175.157 174.900 0.269 0.000 0.978 49 G CA 0.786 45.989 45.100 0.171 0.000 0.632 49 G HN 0.452 nan 8.290 nan 0.000 0.537 50 R N -0.467 120.155 120.500 0.203 0.000 2.664 50 R HA 0.592 4.932 4.340 0.000 0.000 0.286 50 R C -0.244 176.018 176.300 -0.064 0.000 0.967 50 R CA -0.773 55.336 56.100 0.015 0.000 0.933 50 R CB 2.240 32.470 30.300 -0.116 0.000 1.146 50 R HN 0.053 nan 8.270 nan 0.000 0.468 51 V N 3.951 123.613 119.914 -0.420 0.000 2.432 51 V HA 0.191 4.311 4.120 0.000 0.000 0.271 51 V C -0.687 175.290 176.094 -0.196 0.000 1.046 51 V CA -0.240 61.868 62.300 -0.320 0.000 0.945 51 V CB 0.410 31.905 31.823 -0.546 0.000 0.992 51 V HN 0.562 nan 8.190 nan 0.000 0.471 52 Y N 4.993 125.315 120.300 0.037 0.000 2.342 52 Y HA 0.652 5.202 4.550 0.000 0.000 0.334 52 Y C 0.011 175.829 175.900 -0.137 0.000 1.067 52 Y CA -0.483 57.581 58.100 -0.060 0.000 1.128 52 Y CB 1.721 40.082 38.460 -0.164 0.000 1.200 52 Y HN 0.499 nan 8.280 nan 0.000 0.464 53 L N 4.215 125.351 121.223 -0.145 0.000 2.381 53 L HA 0.581 4.921 4.340 0.000 0.000 0.274 53 L C -1.917 174.797 176.870 -0.259 0.000 0.988 53 L CA -0.615 54.142 54.840 -0.139 0.000 0.824 53 L CB 1.107 43.056 42.059 -0.184 0.000 1.263 53 L HN 0.585 nan 8.230 nan 0.000 0.410 54 Y N 3.861 124.236 120.300 0.125 0.000 2.376 54 Y HA 0.824 5.374 4.550 0.000 0.000 0.340 54 Y C 0.075 176.145 175.900 0.283 0.000 0.965 54 Y CA -0.647 57.553 58.100 0.166 0.000 1.078 54 Y CB 2.194 40.597 38.460 -0.094 0.000 1.193 54 Y HN 0.635 nan 8.280 nan 0.000 0.452 55 A N 1.494 124.646 122.820 0.553 0.000 2.547 55 A HA 0.757 5.078 4.320 0.000 0.000 0.297 55 A C -0.363 177.548 177.584 0.545 0.000 1.056 55 A CA -0.439 51.876 52.037 0.464 0.000 0.688 55 A CB 0.908 20.093 19.000 0.309 0.000 1.282 55 A HN 0.914 nan 8.150 nan 0.000 0.400 56 G N 0.187 109.262 108.800 0.458 0.000 2.476 56 G HA2 0.517 4.477 3.960 0.000 0.000 0.269 56 G HA3 0.517 4.477 3.960 0.000 0.000 0.269 56 G C -0.026 174.918 174.900 0.073 0.000 1.195 56 G CA -0.519 44.666 45.100 0.141 0.000 0.843 56 G HN 0.908 nan 8.290 nan 0.000 0.545 57 R N 1.074 121.566 120.500 -0.013 0.000 2.295 57 R HA 0.229 4.569 4.340 0.000 0.000 0.324 57 R C -1.133 175.183 176.300 0.027 0.000 0.968 57 R CA -0.665 55.459 56.100 0.039 0.000 0.837 57 R CB 0.760 31.079 30.300 0.032 0.000 1.133 57 R HN 0.335 nan 8.270 nan 0.000 0.450 58 D N 3.881 124.332 120.400 0.085 0.000 2.343 58 D HA 0.035 4.675 4.640 0.000 0.000 0.255 58 D C 0.058 176.423 176.300 0.109 0.000 1.187 58 D CA 0.382 54.427 54.000 0.075 0.000 0.875 58 D CB 1.435 42.265 40.800 0.050 0.000 1.136 58 D HN 0.620 nan 8.370 nan 0.000 0.469 59 E N 0.658 120.893 120.200 0.058 0.000 2.501 59 E HA 0.180 4.530 4.350 0.000 0.000 0.201 59 E C 0.159 176.781 176.600 0.037 0.000 1.016 59 E CA -0.337 56.100 56.400 0.062 0.000 0.920 59 E CB 0.815 30.535 29.700 0.032 0.000 1.023 59 E HN 0.406 nan 8.360 nan 0.000 0.474 60 A N 2.992 125.814 122.820 0.004 0.000 2.511 60 A HA 0.085 4.405 4.320 0.000 0.000 0.242 60 A C -1.344 176.232 177.584 -0.014 0.000 1.069 60 A CA -0.851 51.172 52.037 -0.023 0.000 0.763 60 A CB 0.028 18.997 19.000 -0.052 0.000 1.001 60 A HN -0.015 nan 8.150 nan 0.000 0.498 61 P HA 0.053 nan 4.420 nan 0.000 0.242 61 P C -0.578 176.720 177.300 -0.004 0.000 1.197 61 P CA 1.055 64.160 63.100 0.007 0.000 0.765 61 P CB -0.217 31.490 31.700 0.011 0.000 0.936 62 D N -2.699 117.695 120.400 -0.010 0.000 2.738 62 D HA 0.115 4.755 4.640 0.000 0.000 0.308 62 D C -0.284 176.042 176.300 0.042 0.000 1.311 62 D CA -0.752 53.244 54.000 -0.006 0.000 0.799 62 D CB -0.536 40.270 40.800 0.011 0.000 1.332 62 D HN -0.371 nan 8.370 nan 0.000 0.441 63 N N -1.162 117.543 118.700 0.008 0.000 2.321 63 N HA 0.158 4.898 4.740 0.000 0.000 0.242 63 N C -0.163 175.363 175.510 0.026 0.000 1.141 63 N CA 0.088 53.107 53.050 -0.052 0.000 0.864 63 N CB 1.038 39.394 38.487 -0.218 0.000 1.100 63 N HN 0.458 nan 8.380 nan 0.000 0.510 64 T N -1.353 113.324 114.554 0.204 0.000 2.969 64 T HA 0.039 4.389 4.350 0.000 0.000 0.258 64 T C 1.672 176.491 174.700 0.199 0.000 0.962 64 T CA 0.675 62.864 62.100 0.149 0.000 0.903 64 T CB 0.536 69.437 68.868 0.055 0.000 1.177 64 T HN 0.388 nan 8.240 nan 0.000 0.511 65 T N -1.063 113.595 114.554 0.173 0.000 3.348 65 T HA 0.499 4.849 4.350 0.000 0.000 0.233 65 T C -0.073 174.555 174.700 -0.120 0.000 0.960 65 T CA -0.057 62.060 62.100 0.029 0.000 1.343 65 T CB 0.402 69.261 68.868 -0.015 0.000 1.068 65 T HN 0.117 nan 8.240 nan 0.000 0.410 66 F N -0.169 119.225 119.950 -0.927 0.000 2.829 66 F HA 0.475 5.002 4.527 0.000 0.000 0.319 66 F C -1.956 173.100 175.800 -1.239 0.000 1.153 66 F CA -2.776 54.387 58.000 -1.394 0.000 0.912 66 F CB 0.581 39.298 39.000 -0.472 0.000 1.292 66 F HN 0.188 nan 8.300 nan 0.000 0.447 67 F N 3.387 122.411 119.950 -1.543 0.000 2.629 67 F HA 0.421 4.948 4.527 0.000 0.000 0.377 67 F C 0.509 176.109 175.800 -0.332 0.000 1.101 67 F CA 0.320 57.866 58.000 -0.755 0.000 1.301 67 F CB -0.169 38.390 39.000 -0.735 0.000 1.062 67 F HN 0.190 nan 8.300 nan 0.000 0.583 71 E N -0.124 119.860 120.200 -0.361 0.000 2.367 71 E HA 0.405 4.755 4.350 0.000 0.000 0.273 71 E C -1.063 175.338 176.600 -0.331 0.000 0.903 71 E CA -0.859 55.361 56.400 -0.300 0.000 0.764 71 E CB 1.909 31.561 29.700 -0.080 0.000 1.252 71 E HN -0.036 nan 8.360 nan 0.000 0.446 72 W N 2.033 123.357 121.300 0.039 0.000 2.438 72 W HA 0.436 5.096 4.660 0.000 0.000 0.324 72 W C -0.308 176.359 176.519 0.245 0.000 1.119 72 W CA -0.825 56.628 57.345 0.180 0.000 1.221 72 W CB 1.316 30.936 29.460 0.268 0.000 1.253 72 W HN 0.332 nan 8.180 nan 0.000 0.555 73 L N 2.456 123.958 121.223 0.464 0.000 2.334 73 L HA 0.566 4.906 4.340 0.000 0.000 0.275 73 L C -0.094 176.952 176.870 0.294 0.000 1.036 73 L CA -1.086 53.909 54.840 0.258 0.000 0.807 73 L CB 1.408 43.533 42.059 0.111 0.000 1.231 73 L HN -0.026 nan 8.230 nan 0.000 0.438 74 V N 2.123 122.092 119.914 0.092 0.000 2.555 74 V HA 0.493 4.613 4.120 0.000 0.000 0.302 74 V C -0.988 175.008 176.094 -0.163 0.000 1.038 74 V CA -0.648 61.669 62.300 0.028 0.000 0.887 74 V CB 1.620 33.519 31.823 0.128 0.000 0.991 74 V HN 0.470 nan 8.190 nan 0.000 0.434 75 Y N 1.343 121.636 120.300 -0.013 0.000 2.581 75 Y HA 0.747 5.297 4.550 0.000 0.000 0.345 75 Y C 0.295 176.297 175.900 0.169 0.000 1.036 75 Y CA -0.669 57.463 58.100 0.053 0.000 1.042 75 Y CB 2.600 41.034 38.460 -0.043 0.000 1.289 75 Y HN 0.720 nan 8.280 nan 0.000 0.471 76 S N 0.155 116.072 115.700 0.361 0.000 2.579 76 S HA 0.845 5.315 4.470 0.000 0.000 0.272 76 S C -1.174 173.346 174.600 -0.133 0.000 1.141 76 S CA -0.794 57.410 58.200 0.006 0.000 0.843 76 S CB 1.979 64.873 63.200 -0.510 0.000 1.122 76 S HN 0.705 nan 8.310 nan 0.000 0.468 77 S N -0.316 115.068 115.700 -0.526 0.000 2.533 77 S HA 0.431 4.901 4.470 0.000 0.000 0.271 77 S C -0.357 173.918 174.600 -0.540 0.000 1.143 77 S CA -0.502 57.239 58.200 -0.765 0.000 0.891 77 S CB 1.791 63.949 63.200 -1.737 0.000 1.105 77 S HN 0.798 nan 8.310 nan 0.000 0.468 78 D N 1.381 121.573 120.400 -0.346 0.000 2.224 78 D HA 0.074 4.714 4.640 0.000 0.000 0.205 78 D C 0.288 176.585 176.300 -0.005 0.000 0.965 78 D CA 1.733 55.655 54.000 -0.130 0.000 0.852 78 D CB 0.241 40.978 40.800 -0.105 0.000 0.947 78 D HN 0.730 nan 8.370 nan 0.000 0.494 82 N N 0.046 118.505 118.700 -0.402 0.000 2.446 82 N HA 0.451 5.191 4.740 0.000 0.000 0.265 82 N C -1.728 173.539 175.510 -0.405 0.000 0.975 82 N CA 0.033 52.933 53.050 -0.250 0.000 0.928 82 N CB 0.949 39.341 38.487 -0.158 0.000 1.160 82 N HN 0.437 nan 8.380 nan 0.000 0.495 83 W N 0.905 122.210 121.300 0.008 0.000 2.469 83 W HA 0.313 4.973 4.660 0.000 0.000 0.320 83 W C 0.787 177.318 176.519 0.020 0.000 1.086 83 W CA -0.669 56.702 57.345 0.044 0.000 1.211 83 W CB 1.189 30.770 29.460 0.201 0.000 1.298 83 W HN 0.293 nan 8.180 nan 0.000 0.525 84 E N 2.077 122.362 120.200 0.141 0.000 2.156 84 E HA 0.570 4.920 4.350 0.000 0.000 0.279 84 E C -0.664 175.840 176.600 -0.160 0.000 0.965 84 E CA -0.628 55.735 56.400 -0.062 0.000 0.789 84 E CB 1.102 30.675 29.700 -0.211 0.000 1.098 84 E HN 0.532 nan 8.360 nan 0.000 0.397 85 A N 5.003 127.698 122.820 -0.209 0.000 2.354 85 A HA 0.161 4.481 4.320 0.000 0.000 0.281 85 A C 0.031 177.306 177.584 -0.515 0.000 1.174 85 A CA -0.338 51.419 52.037 -0.467 0.000 0.828 85 A CB 0.216 18.995 19.000 -0.367 0.000 1.099 85 A HN 0.795 nan 8.150 nan 0.000 0.516 86 H N 2.557 121.440 119.070 -0.311 0.000 2.551 86 H HA 0.239 4.795 4.556 0.000 0.000 0.271 86 H C 1.571 176.813 175.328 -0.144 0.000 0.984 86 H CA 0.813 56.770 56.048 -0.152 0.000 1.164 86 H CB 0.213 29.939 29.762 -0.061 0.000 1.437 86 H HN 1.199 nan 8.280 nan 0.000 0.550 87 G N 1.668 110.363 108.800 -0.175 0.000 2.698 87 G HA2 -0.241 3.719 3.960 0.000 0.000 0.233 87 G HA3 -0.241 3.719 3.960 0.000 0.000 0.233 87 G C -2.513 172.378 174.900 -0.015 0.000 1.352 87 G CA -0.963 44.068 45.100 -0.114 0.000 0.879 87 G HN 0.115 nan 8.290 nan 0.000 0.567 88 P HA 0.336 nan 4.420 nan 0.000 0.267 88 P C 0.873 178.291 177.300 0.198 0.000 1.205 88 P CA 0.983 64.154 63.100 0.119 0.000 0.765 88 P CB 0.840 32.584 31.700 0.074 0.000 0.828 89 G N 2.322 111.328 108.800 0.344 0.000 2.709 89 G HA2 0.271 4.231 3.960 0.000 0.000 0.208 89 G HA3 0.271 4.231 3.960 0.000 0.000 0.208 89 G C -0.316 174.835 174.900 0.418 0.000 1.129 89 G CA 0.439 45.830 45.100 0.486 0.000 0.793 89 G HN 0.447 nan 8.290 nan 0.000 0.524 90 L N 0.402 121.765 121.223 0.234 0.000 2.518 90 L HA 0.687 5.027 4.340 0.000 0.000 0.257 90 L C -1.489 175.500 176.870 0.198 0.000 0.980 90 L CA -1.062 53.798 54.840 0.034 0.000 0.837 90 L CB 2.123 43.826 42.059 -0.594 0.000 1.410 90 L HN 0.254 nan 8.230 nan 0.000 0.410 91 R N 3.177 123.759 120.500 0.137 0.000 2.621 91 R HA 0.725 5.065 4.340 0.000 0.000 0.284 91 R C -0.042 176.341 176.300 0.138 0.000 0.998 91 R CA -0.132 56.017 56.100 0.082 0.000 0.895 91 R CB 1.277 31.561 30.300 -0.026 0.000 1.195 91 R HN 0.701 nan 8.270 nan 0.000 0.450 92 A N 2.389 125.239 122.820 0.050 0.000 1.997 92 A HA -0.245 4.075 4.320 0.000 0.000 0.221 92 A C 1.768 179.397 177.584 0.075 0.000 1.172 92 A CA 1.919 54.047 52.037 0.151 0.000 0.645 92 A CB -0.367 18.578 19.000 -0.090 0.000 0.813 92 A HN 0.773 nan 8.150 nan 0.000 0.454 93 K N 0.015 120.390 120.400 -0.040 0.000 2.283 93 K HA -0.082 4.238 4.320 0.000 0.000 0.202 93 K C 0.922 177.451 176.600 -0.117 0.000 1.048 93 K CA 1.100 57.334 56.287 -0.089 0.000 0.948 93 K CB -0.153 32.295 32.500 -0.086 0.000 0.742 93 K HN 0.430 nan 8.250 nan 0.000 0.458 94 D N -0.415 119.902 120.400 -0.138 0.000 2.384 94 D HA -0.115 4.526 4.640 0.000 0.000 0.222 94 D C -0.475 175.543 176.300 -0.470 0.000 0.976 94 D CA 0.764 54.598 54.000 -0.276 0.000 0.915 94 D CB -0.055 40.545 40.800 -0.333 0.000 0.896 94 D HN 0.104 nan 8.370 nan 0.000 0.523 95 F N 0.564 120.322 119.950 -0.320 0.000 2.334 95 F HA 0.133 4.660 4.527 0.000 0.000 0.367 95 F C 1.885 177.296 175.800 -0.648 0.000 1.115 95 F CA -0.631 57.021 58.000 -0.581 0.000 1.116 95 F CB 1.132 39.508 39.000 -1.040 0.000 1.230 95 F HN -0.236 nan 8.300 nan 0.000 0.484 96 T N -1.111 113.296 114.554 -0.246 0.000 2.897 96 T HA -0.212 4.138 4.350 0.000 0.000 0.271 96 T C 1.233 175.865 174.700 -0.113 0.000 1.084 96 T CA 0.866 62.894 62.100 -0.121 0.000 1.123 96 T CB -0.252 68.625 68.868 0.016 0.000 0.865 96 T HN 0.770 nan 8.240 nan 0.000 0.496 97 W N 1.640 122.913 121.300 -0.045 0.000 3.400 97 W HA 0.753 5.413 4.660 0.000 0.000 0.347 97 W C -0.061 176.239 176.519 -0.365 0.000 1.218 97 W CA -1.060 56.171 57.345 -0.190 0.000 1.837 97 W CB -0.620 28.703 29.460 -0.229 0.000 1.067 97 W HN 0.303 nan 8.180 nan 0.000 0.701 98 A N 1.446 123.921 122.820 -0.574 0.000 2.340 98 A HA 0.443 4.763 4.320 0.000 0.000 0.331 98 A C 0.854 178.275 177.584 -0.272 0.000 1.140 98 A CA -0.661 51.062 52.037 -0.523 0.000 0.801 98 A CB 1.821 20.396 19.000 -0.708 0.000 1.234 98 A HN 0.103 nan 8.150 nan 0.000 0.469 99 K N 0.638 120.911 120.400 -0.211 0.000 2.062 99 K HA 0.281 4.601 4.320 0.000 0.000 0.205 99 K C 1.076 177.575 176.600 -0.167 0.000 1.051 99 K CA 1.575 57.767 56.287 -0.159 0.000 0.941 99 K CB 0.026 32.437 32.500 -0.147 0.000 0.719 99 K HN 1.101 nan 8.250 nan 0.000 0.440 100 G N -0.391 108.285 108.800 -0.208 0.000 2.403 100 G HA2 0.002 3.962 3.960 0.000 0.000 0.223 100 G HA3 0.002 3.962 3.960 0.000 0.000 0.223 100 G C -1.732 173.042 174.900 -0.209 0.000 1.287 100 G CA -0.425 44.568 45.100 -0.177 0.000 0.982 100 G HN 0.154 nan 8.290 nan 0.000 0.471 101 D N -0.390 119.909 120.400 -0.169 0.000 4.044 101 D HA 0.009 4.650 4.640 0.000 0.000 0.242 101 D C 0.566 176.782 176.300 -0.139 0.000 1.076 101 D CA 1.141 55.031 54.000 -0.184 0.000 1.171 101 D CB -1.120 39.404 40.800 -0.461 0.000 0.866 101 D HN 1.621 nan 8.370 nan 0.000 0.413 102 A N 2.332 125.040 122.820 -0.186 0.000 3.026 102 A HA 0.249 4.569 4.320 0.000 0.000 0.272 102 A C 0.459 178.056 177.584 0.021 0.000 1.782 102 A CA -0.243 51.431 52.037 -0.606 0.000 1.451 102 A CB -0.089 18.003 19.000 -1.514 0.000 1.081 102 A HN 0.369 nan 8.150 nan 0.000 0.611 103 W N 0.613 121.999 121.300 0.142 0.000 1.835 103 W HA 0.537 5.197 4.660 0.000 0.000 0.458 103 W C 0.978 177.743 176.519 0.409 0.000 1.983 103 W CA -0.868 56.578 57.345 0.169 0.000 2.219 103 W CB -0.023 29.493 29.460 0.093 0.000 1.539 103 W HN 0.617 nan 8.180 nan 0.000 0.760 104 A N 1.430 124.530 122.820 0.467 0.000 2.565 104 A HA 0.404 4.724 4.320 0.000 0.000 0.237 104 A C 0.104 177.968 177.584 0.466 0.000 1.053 104 A CA 0.754 53.023 52.037 0.387 0.000 0.755 104 A CB -0.515 18.697 19.000 0.353 0.000 0.980 104 A HN 0.597 nan 8.150 nan 0.000 0.506 105 S N 1.331 117.295 115.700 0.441 0.000 2.638 105 S HA 0.759 5.229 4.470 0.000 0.000 0.274 105 S C -0.915 173.921 174.600 0.394 0.000 1.157 105 S CA -0.695 57.721 58.200 0.361 0.000 0.826 105 S CB 1.679 64.960 63.200 0.136 0.000 1.139 105 S HN 1.056 nan 8.310 nan 0.000 0.474 106 Q N 0.395 120.406 119.800 0.351 0.000 2.377 106 Q HA 0.683 5.023 4.340 0.000 0.000 0.279 106 Q C -2.145 173.883 176.000 0.046 0.000 1.049 106 Q CA -0.834 55.119 55.803 0.250 0.000 0.825 106 Q CB 2.318 31.242 28.738 0.309 0.000 1.401 106 Q HN 0.735 nan 8.270 nan 0.000 0.404 107 V N 3.766 123.565 119.914 -0.191 0.000 2.680 107 V HA 0.671 4.791 4.120 0.000 0.000 0.309 107 V C -0.525 175.589 176.094 0.034 0.000 1.052 107 V CA -0.689 61.393 62.300 -0.363 0.000 0.908 107 V CB 1.776 32.858 31.823 -1.235 0.000 1.001 107 V HN 0.785 nan 8.190 nan 0.000 0.431 108 I N 2.187 122.866 120.570 0.181 0.000 2.722 108 I HA 0.498 4.668 4.170 0.000 0.000 0.295 108 I C -0.603 175.667 176.117 0.256 0.000 1.161 108 I CA -0.390 61.059 61.300 0.250 0.000 1.032 108 I CB 2.412 40.568 38.000 0.260 0.000 1.244 108 I HN 0.831 nan 8.210 nan 0.000 0.421 109 E N 7.169 127.455 120.200 0.142 0.000 2.216 109 E HA 0.498 4.848 4.350 0.000 0.000 0.279 109 E C -1.074 175.494 176.600 -0.054 0.000 0.997 109 E CA -0.698 55.593 56.400 -0.181 0.000 0.817 109 E CB 1.327 30.812 29.700 -0.359 0.000 1.096 109 E HN 0.524 nan 8.360 nan 0.000 0.393 110 R N 3.634 124.101 120.500 -0.055 0.000 2.523 110 R HA 0.150 4.490 4.340 0.000 0.000 0.278 110 R C -1.266 175.043 176.300 0.015 0.000 1.150 110 R CA -0.341 55.781 56.100 0.037 0.000 0.987 110 R CB 0.482 30.856 30.300 0.124 0.000 1.232 110 R HN 0.881 nan 8.270 nan 0.000 0.424 111 N N 2.746 121.431 118.700 -0.026 0.000 2.642 111 N HA -0.225 4.515 4.740 0.000 0.000 0.269 111 N C 0.562 176.017 175.510 -0.092 0.000 1.073 111 N CA 0.839 53.870 53.050 -0.030 0.000 0.748 111 N CB -0.642 37.853 38.487 0.013 0.000 0.894 111 N HN 1.080 nan 8.380 nan 0.000 0.548 112 G N -0.856 107.846 108.800 -0.165 0.000 2.200 112 G HA2 -0.399 3.561 3.960 0.000 0.000 0.267 112 G HA3 -0.399 3.561 3.960 0.000 0.000 0.267 112 G C 0.029 174.757 174.900 -0.287 0.000 0.993 112 G CA 1.220 46.203 45.100 -0.194 0.000 0.701 112 G HN 0.609 nan 8.290 nan 0.000 0.524 113 K N -1.273 118.883 120.400 -0.407 0.000 2.435 113 K HA 0.699 5.020 4.320 0.000 0.000 0.251 113 K C -1.046 175.110 176.600 -0.740 0.000 0.954 113 K CA -0.903 55.098 56.287 -0.476 0.000 0.820 113 K CB 1.383 33.646 32.500 -0.396 0.000 1.292 113 K HN 0.010 nan 8.250 nan 0.000 0.436 114 F N 1.784 121.500 119.950 -0.390 0.000 2.467 114 F HA 0.392 4.919 4.527 0.000 0.000 0.336 114 F C -0.667 174.981 175.800 -0.252 0.000 1.123 114 F CA -0.622 57.252 58.000 -0.209 0.000 0.964 114 F CB 0.994 39.967 39.000 -0.045 0.000 1.136 114 F HN 0.332 nan 8.300 nan 0.000 0.447 115 Y N 1.876 122.279 120.300 0.171 0.000 2.352 115 Y HA 0.292 4.843 4.550 0.000 0.000 0.339 115 Y C -0.758 175.064 175.900 -0.130 0.000 0.992 115 Y CA -1.062 57.034 58.100 -0.006 0.000 1.100 115 Y CB 1.423 39.795 38.460 -0.148 0.000 1.192 115 Y HN 0.546 nan 8.280 nan 0.000 0.458 116 W N 5.694 126.817 121.300 -0.295 0.000 2.296 116 W HA 0.381 5.042 4.660 0.000 0.000 0.316 116 W C -1.719 174.550 176.519 -0.416 0.000 1.022 116 W CA -1.894 55.190 57.345 -0.436 0.000 1.324 116 W CB 0.406 29.443 29.460 -0.705 0.000 1.227 116 W HN 0.524 nan 8.180 nan 0.000 0.409 117 Y N 4.908 125.370 120.300 0.270 0.000 2.365 117 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 117 Y C 0.770 176.726 175.900 0.093 0.000 1.016 117 Y CA -0.454 57.740 58.100 0.157 0.000 1.196 117 Y CB 0.679 39.225 38.460 0.143 0.000 1.167 117 Y HN 0.161 nan 8.280 nan 0.000 0.509 118 V N -0.250 119.689 119.914 0.041 0.000 2.864 118 V HA 0.684 4.804 4.120 0.000 0.000 0.314 118 V C -0.257 175.896 176.094 0.098 0.000 1.073 118 V CA -0.822 61.414 62.300 -0.106 0.000 0.956 118 V CB 1.906 33.419 31.823 -0.517 0.000 1.023 118 V HN 0.651 nan 8.190 nan 0.000 0.435 119 T N 3.649 118.373 114.554 0.283 0.000 2.749 119 T HA 0.685 5.035 4.350 0.000 0.000 0.287 119 T C -0.177 174.737 174.700 0.358 0.000 0.970 119 T CA -0.168 62.151 62.100 0.365 0.000 0.980 119 T CB 0.908 70.079 68.868 0.505 0.000 0.924 119 T HN 1.372 nan 8.240 nan 0.000 0.456 120 V N 1.685 121.729 119.914 0.218 0.000 3.130 120 V HA 0.709 4.829 4.120 0.000 0.000 0.310 120 V C -0.363 175.697 176.094 -0.056 0.000 1.158 120 V CA -1.705 60.618 62.300 0.038 0.000 1.029 120 V CB 2.014 33.721 31.823 -0.194 0.000 1.057 120 V HN 0.801 nan 8.190 nan 0.000 0.436 121 R N 2.033 122.289 120.500 -0.407 0.000 2.267 121 R HA 0.310 4.650 4.340 0.000 0.000 0.319 121 R C -0.164 175.951 176.300 -0.308 0.000 1.067 121 R CA -0.445 55.192 56.100 -0.772 0.000 0.936 121 R CB 0.271 29.948 30.300 -1.037 0.000 1.006 121 R HN 1.053 nan 8.270 nan 0.000 0.452 122 H N 2.631 121.578 119.070 -0.205 0.000 2.607 122 H HA 0.004 4.561 4.556 0.000 0.000 0.367 122 H C -0.359 174.956 175.328 -0.023 0.000 1.181 122 H CA 0.141 56.211 56.048 0.037 0.000 1.402 122 H CB 0.946 30.776 29.762 0.115 0.000 1.474 122 H HN 0.816 nan 8.280 nan 0.000 0.596 123 D N 0.989 121.521 120.400 0.221 0.000 2.363 123 D HA -0.112 4.529 4.640 0.000 0.000 0.240 123 D C 0.610 177.079 176.300 0.283 0.000 1.236 123 D CA -0.350 53.770 54.000 0.200 0.000 0.927 123 D CB 0.419 41.291 40.800 0.120 0.000 1.150 123 D HN 0.437 nan 8.370 nan 0.000 0.458 124 D N -1.631 118.846 120.400 0.127 0.000 2.350 124 D HA -0.124 4.516 4.640 0.000 0.000 0.216 124 D C 1.744 178.077 176.300 0.056 0.000 0.968 124 D CA 1.533 55.575 54.000 0.070 0.000 0.894 124 D CB -0.219 40.602 40.800 0.036 0.000 0.909 124 D HN 0.562 nan 8.370 nan 0.000 0.520 125 T N -2.689 111.925 114.554 0.100 0.000 2.881 125 T HA -0.091 4.259 4.350 0.000 0.000 0.270 125 T C 0.911 175.577 174.700 -0.056 0.000 1.068 125 T CA 0.691 62.823 62.100 0.053 0.000 1.131 125 T CB 0.103 69.040 68.868 0.115 0.000 0.871 125 T HN -0.109 nan 8.240 nan 0.000 0.479 126 K N 1.941 122.222 120.400 -0.197 0.000 2.920 126 K HA 0.347 4.667 4.320 0.000 0.000 0.175 126 K C -3.229 173.169 176.600 -0.337 0.000 1.099 126 K CA -1.882 54.147 56.287 -0.431 0.000 0.939 126 K CB 1.684 33.645 32.500 -0.897 0.000 1.148 126 K HN 0.239 nan 8.250 nan 0.000 0.613 127 P HA 0.132 nan 4.420 nan 0.000 0.265 127 P C 0.377 177.663 177.300 -0.024 0.000 1.193 127 P CA 0.756 63.832 63.100 -0.041 0.000 0.765 127 P CB 0.769 32.462 31.700 -0.012 0.000 0.823 128 G N 1.595 110.391 108.800 -0.006 0.000 2.381 128 G HA2 -0.025 3.935 3.960 0.000 0.000 0.672 128 G HA3 -0.025 3.935 3.960 0.000 0.000 0.672 128 G C -1.198 173.705 174.900 0.005 0.000 1.324 128 G CA -1.091 44.044 45.100 0.059 0.000 0.975 128 G HN 0.236 nan 8.290 nan 0.000 0.593 129 F N 0.881 120.925 119.950 0.156 0.000 2.459 129 F HA 0.591 5.118 4.527 0.000 0.000 0.346 129 F C 1.178 177.084 175.800 0.177 0.000 1.128 129 F CA 1.306 59.395 58.000 0.147 0.000 1.268 129 F CB 1.515 40.621 39.000 0.177 0.000 1.161 129 F HN 0.948 nan 8.300 nan 0.000 0.583 130 A N 2.935 125.964 122.820 0.349 0.000 2.532 130 A HA 0.842 5.162 4.320 0.000 0.000 0.290 130 A C -1.352 176.372 177.584 0.234 0.000 1.143 130 A CA -0.711 51.489 52.037 0.272 0.000 0.728 130 A CB 1.190 20.410 19.000 0.366 0.000 1.317 130 A HN 0.618 nan 8.150 nan 0.000 0.414 131 I N 0.969 121.598 120.570 0.098 0.000 2.389 131 I HA 0.544 4.714 4.170 0.000 0.000 0.288 131 I C 0.747 176.901 176.117 0.061 0.000 0.999 131 I CA -0.138 61.198 61.300 0.060 0.000 1.129 131 I CB 1.987 39.937 38.000 -0.084 0.000 1.288 131 I HN 0.774 nan 8.210 nan 0.000 0.444 132 G N 4.419 113.261 108.800 0.069 0.000 2.601 132 G HA2 0.688 4.648 3.960 0.000 0.000 0.317 132 G HA3 0.688 4.648 3.960 0.000 0.000 0.317 132 G C -1.479 173.461 174.900 0.067 0.000 1.246 132 G CA -0.585 44.557 45.100 0.070 0.000 1.012 132 G HN 0.401 nan 8.290 nan 0.000 0.494 133 V N -0.366 119.668 119.914 0.199 0.000 2.655 133 V HA 0.743 4.863 4.120 0.000 0.000 0.301 133 V C -0.118 176.137 176.094 0.268 0.000 1.082 133 V CA -0.071 62.286 62.300 0.094 0.000 0.899 133 V CB 1.074 32.850 31.823 -0.077 0.000 1.014 133 V HN 1.384 nan 8.190 nan 0.000 0.429 134 A N 5.148 128.099 122.820 0.219 0.000 2.261 134 A HA 0.998 5.318 4.320 0.000 0.000 0.323 134 A C -0.704 177.021 177.584 0.236 0.000 1.107 134 A CA -0.389 51.773 52.037 0.208 0.000 0.883 134 A CB 2.024 21.097 19.000 0.121 0.000 1.251 134 A HN 1.727 nan 8.150 nan 0.000 0.502 135 V N -1.363 118.713 119.914 0.271 0.000 3.087 135 V HA 0.837 4.957 4.120 0.000 0.000 0.306 135 V C -0.121 176.031 176.094 0.096 0.000 1.187 135 V CA 0.550 62.937 62.300 0.145 0.000 0.999 135 V CB 2.281 34.083 31.823 -0.035 0.000 1.049 135 V HN 1.853 nan 8.190 nan 0.000 0.431 136 G N 2.267 110.991 108.800 -0.126 0.000 2.677 136 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 136 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 136 G C -0.666 174.096 174.900 -0.231 0.000 1.435 136 G CA -0.096 44.766 45.100 -0.398 0.000 0.826 136 G HN 0.565 nan 8.290 nan 0.000 0.491 137 D N -0.581 119.695 120.400 -0.207 0.000 2.346 137 D HA 0.107 4.747 4.640 0.000 0.000 0.206 137 D C 1.437 177.747 176.300 0.018 0.000 1.001 137 D CA 1.107 55.057 54.000 -0.083 0.000 0.871 137 D CB 0.792 41.539 40.800 -0.087 0.000 0.943 137 D HN 0.470 nan 8.370 nan 0.000 0.518 138 S N -0.110 115.513 115.700 -0.129 0.000 2.599 138 S HA 0.458 4.928 4.470 0.000 0.000 0.294 138 S C -2.473 171.675 174.600 -0.754 0.000 1.094 138 S CA -1.248 56.804 58.200 -0.246 0.000 0.931 138 S CB 2.874 65.939 63.200 -0.225 0.000 1.093 138 S HN -0.326 nan 8.310 nan 0.000 0.488 139 P HA 0.110 nan 4.420 nan 0.000 0.234 139 P C 0.947 177.883 177.300 -0.606 0.000 1.167 139 P CA 0.460 62.575 63.100 -1.642 0.000 0.763 139 P CB -0.472 29.982 31.700 -2.076 0.000 0.835 140 I N -6.015 114.290 120.570 -0.442 0.000 3.976 140 I HA 0.515 4.686 4.170 0.000 0.000 0.337 140 I C 0.806 176.879 176.117 -0.073 0.000 1.359 140 I CA -0.243 60.976 61.300 -0.136 0.000 1.098 140 I CB -0.246 37.575 38.000 -0.298 0.000 1.027 140 I HN -0.029 nan 8.210 nan 0.000 0.394 141 G N 1.924 110.430 108.800 -0.492 0.000 2.615 141 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 141 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 141 G C -2.725 171.943 174.900 -0.387 0.000 1.339 141 G CA -0.680 43.962 45.100 -0.765 0.000 0.884 141 G HN 0.285 nan 8.290 nan 0.000 0.559 142 P HA 0.489 nan 4.420 nan 0.000 0.267 142 P C -0.489 176.623 177.300 -0.314 0.000 1.200 142 P CA 0.278 63.272 63.100 -0.176 0.000 0.772 142 P CB 0.155 31.795 31.700 -0.100 0.000 0.855 143 F N 2.123 122.087 119.950 0.024 0.000 2.469 143 F HA 0.506 5.034 4.527 0.000 0.000 0.332 143 F C 0.879 176.636 175.800 -0.072 0.000 1.103 143 F CA -0.280 57.729 58.000 0.015 0.000 0.979 143 F CB 1.936 41.007 39.000 0.118 0.000 1.137 143 F HN 0.189 nan 8.300 nan 0.000 0.463 144 K N 0.710 121.165 120.400 0.093 0.000 2.508 144 K HA 0.401 4.721 4.320 0.000 0.000 0.260 144 K C -1.607 174.956 176.600 -0.061 0.000 0.949 144 K CA -1.068 55.186 56.287 -0.055 0.000 0.834 144 K CB 2.020 34.486 32.500 -0.056 0.000 1.365 144 K HN 0.415 nan 8.250 nan 0.000 0.437 145 D N 1.534 121.813 120.400 -0.202 0.000 2.581 145 D HA -0.030 4.610 4.640 0.000 0.000 0.238 145 D C 0.390 176.749 176.300 0.099 0.000 1.145 145 D CA 0.411 54.391 54.000 -0.034 0.000 0.866 145 D CB 1.078 41.858 40.800 -0.033 0.000 1.151 145 D HN 0.642 nan 8.370 nan 0.000 0.500 146 A N 3.905 126.827 122.820 0.170 0.000 2.307 146 A HA 0.177 4.497 4.320 0.000 0.000 0.218 146 A C 1.491 179.154 177.584 0.133 0.000 1.228 146 A CA 0.000 52.123 52.037 0.144 0.000 0.857 146 A CB 0.013 19.120 19.000 0.179 0.000 0.897 146 A HN 0.678 nan 8.150 nan 0.000 0.495 147 L N -3.090 118.227 121.223 0.156 0.000 3.017 147 L HA 0.261 4.601 4.340 0.000 0.000 0.265 147 L C 1.665 178.597 176.870 0.104 0.000 1.128 147 L CA 0.579 55.483 54.840 0.108 0.000 0.984 147 L CB 0.383 42.487 42.059 0.076 0.000 1.464 147 L HN 0.471 nan 8.230 nan 0.000 0.556 148 G N 2.033 110.944 108.800 0.185 0.000 2.196 148 G HA2 -0.321 3.639 3.960 0.000 0.000 0.268 148 G HA3 -0.321 3.639 3.960 0.000 0.000 0.268 148 G C 0.235 175.257 174.900 0.204 0.000 0.975 148 G CA 1.220 46.447 45.100 0.212 0.000 0.648 148 G HN 0.483 nan 8.290 nan 0.000 0.538 149 K N -1.518 118.883 120.400 0.002 0.000 2.548 149 K HA 0.807 5.128 4.320 0.000 0.000 0.282 149 K C 0.051 176.058 176.600 -0.988 0.000 1.006 149 K CA -0.471 55.435 56.287 -0.635 0.000 0.892 149 K CB 0.827 33.123 32.500 -0.339 0.000 1.499 149 K HN 1.153 nan 8.250 nan 0.000 0.433 150 A N 0.835 122.634 122.820 -1.702 0.000 2.448 150 A HA 0.227 4.547 4.320 0.000 0.000 0.239 150 A C 0.670 177.963 177.584 -0.485 0.000 1.080 150 A CA -0.310 50.963 52.037 -1.272 0.000 0.779 150 A CB 0.141 18.537 19.000 -1.007 0.000 1.026 150 A HN 0.736 nan 8.150 nan 0.000 0.499 151 L N 1.702 122.760 121.223 -0.274 0.000 2.269 151 L HA 0.451 4.791 4.340 0.000 0.000 0.200 151 L C 0.395 177.144 176.870 -0.202 0.000 1.069 151 L CA 1.212 55.953 54.840 -0.165 0.000 0.804 151 L CB -0.135 41.888 42.059 -0.060 0.000 0.987 151 L HN 0.599 nan 8.230 nan 0.000 0.468 152 I N -0.126 120.303 120.570 -0.236 0.000 2.474 152 I HA 0.352 4.523 4.170 0.000 0.000 0.294 152 I C -0.277 175.756 176.117 -0.140 0.000 1.005 152 I CA -0.330 60.820 61.300 -0.252 0.000 1.113 152 I CB 1.888 39.587 38.000 -0.503 0.000 1.289 152 I HN -0.084 nan 8.210 nan 0.000 0.436 153 T N 3.096 117.593 114.554 -0.094 0.000 2.908 153 T HA 0.187 4.537 4.350 0.000 0.000 0.290 153 T C 0.803 175.496 174.700 -0.012 0.000 1.034 153 T CA -0.459 61.598 62.100 -0.070 0.000 1.010 153 T CB 1.507 70.290 68.868 -0.141 0.000 1.068 153 T HN 0.654 nan 8.240 nan 0.000 0.481 154 N N 2.602 121.302 118.700 -0.001 0.000 2.069 154 N HA -0.104 4.636 4.740 0.000 0.000 0.191 154 N C 0.643 176.169 175.510 0.027 0.000 1.031 154 N CA 1.605 54.685 53.050 0.051 0.000 0.852 154 N CB -0.386 38.133 38.487 0.053 0.000 1.018 154 N HN 0.833 nan 8.380 nan 0.000 0.423 158 T N -1.888 112.669 114.554 0.006 0.000 3.200 158 T HA 0.200 4.551 4.350 0.000 0.000 0.284 158 T C 0.877 175.564 174.700 -0.022 0.000 1.009 158 T CA 0.236 62.331 62.100 -0.008 0.000 0.907 158 T CB 0.021 68.884 68.868 -0.009 0.000 1.120 158 T HN 0.666 nan 8.240 nan 0.000 0.534 159 D N 0.744 121.127 120.400 -0.028 0.000 2.336 159 D HA 0.033 4.673 4.640 0.000 0.000 0.229 159 D C 0.377 176.650 176.300 -0.045 0.000 1.061 159 D CA -0.010 53.968 54.000 -0.037 0.000 0.875 159 D CB 0.302 41.076 40.800 -0.044 0.000 0.904 159 D HN 0.376 nan 8.370 nan 0.000 0.525 160 T N 0.222 114.745 114.554 -0.053 0.000 2.909 160 T HA 0.402 4.752 4.350 0.000 0.000 0.299 160 T C -2.191 172.458 174.700 -0.084 0.000 1.073 160 T CA -1.521 60.534 62.100 -0.075 0.000 0.999 160 T CB 2.171 70.978 68.868 -0.102 0.000 1.098 160 T HN -0.312 nan 8.240 nan 0.000 0.477 161 P HA 0.178 nan 4.420 nan 0.000 0.225 161 P C 0.807 178.031 177.300 -0.125 0.000 1.156 161 P CA 0.195 63.249 63.100 -0.077 0.000 0.787 161 P CB -0.475 31.195 31.700 -0.050 0.000 0.802 162 I N -0.768 119.646 120.570 -0.260 0.000 2.836 162 I HA 0.120 4.290 4.170 0.000 0.000 0.285 162 I C 0.716 176.643 176.117 -0.317 0.000 1.174 162 I CA -0.114 60.879 61.300 -0.513 0.000 1.405 162 I CB 0.355 37.617 38.000 -1.229 0.000 1.385 162 I HN -0.229 nan 8.210 nan 0.000 0.594 163 D N 3.794 124.110 120.400 -0.140 0.000 2.388 163 D HA 0.005 4.645 4.640 0.000 0.000 0.221 163 D C 0.296 176.866 176.300 0.450 0.000 1.133 163 D CA -0.398 53.699 54.000 0.163 0.000 0.831 163 D CB -0.414 40.525 40.800 0.231 0.000 0.962 163 D HN 0.921 nan 8.370 nan 0.000 0.502 164 W N 0.503 121.980 121.300 0.295 0.000 2.407 164 W HA 0.336 4.996 4.660 0.000 0.000 0.370 164 W C 0.664 177.325 176.519 0.236 0.000 0.928 164 W CA -0.435 57.090 57.345 0.300 0.000 2.005 164 W CB -0.129 29.430 29.460 0.166 0.000 1.171 164 W HN -0.225 nan 8.180 nan 0.000 0.572 165 D N 0.156 120.566 120.400 0.016 0.000 2.269 165 D HA -0.161 4.479 4.640 0.000 0.000 0.208 165 D C -0.036 176.444 176.300 0.301 0.000 0.963 165 D CA 0.918 54.961 54.000 0.071 0.000 0.864 165 D CB -0.388 40.396 40.800 -0.027 0.000 0.936 165 D HN 0.217 nan 8.370 nan 0.000 0.505 166 D N 1.201 121.835 120.400 0.390 0.000 2.781 166 D HA 0.262 4.903 4.640 0.000 0.000 0.254 166 D C 0.473 177.068 176.300 0.493 0.000 1.213 166 D CA -0.200 54.123 54.000 0.538 0.000 0.994 166 D CB 0.419 41.458 40.800 0.398 0.000 1.019 166 D HN 0.499 nan 8.370 nan 0.000 0.514 167 I N -3.543 117.346 120.570 0.531 0.000 3.206 167 I HA 0.490 4.661 4.170 0.000 0.000 0.313 167 I C -0.892 175.526 176.117 0.501 0.000 1.103 167 I CA -0.995 60.590 61.300 0.474 0.000 0.985 167 I CB 1.911 40.170 38.000 0.432 0.000 1.240 167 I HN -0.279 nan 8.210 nan 0.000 0.464 168 D N 1.072 121.752 120.400 0.466 0.000 2.990 168 D HA -0.087 4.554 4.640 0.000 0.000 0.245 168 D C -2.484 174.107 176.300 0.485 0.000 1.120 168 D CA 0.512 54.797 54.000 0.476 0.000 0.838 168 D CB -1.020 40.048 40.800 0.448 0.000 1.000 168 D HN 0.557 nan 8.370 nan 0.000 0.420 169 P HA 0.350 nan 4.420 nan 0.000 0.281 169 P C -0.548 176.957 177.300 0.342 0.000 1.249 169 P CA -0.362 62.970 63.100 0.387 0.000 0.810 169 P CB 1.882 33.754 31.700 0.287 0.000 1.008 170 S N 1.355 117.230 115.700 0.291 0.000 2.572 170 S HA 0.465 4.935 4.470 0.000 0.000 0.274 170 S C -1.415 173.264 174.600 0.131 0.000 1.150 170 S CA -0.668 57.633 58.200 0.169 0.000 0.944 170 S CB 1.039 64.321 63.200 0.136 0.000 1.071 170 S HN 0.304 nan 8.310 nan 0.000 0.479 171 V N 6.010 125.932 119.914 0.013 0.000 2.628 171 V HA 0.921 5.041 4.120 0.000 0.000 0.306 171 V C -1.462 174.741 176.094 0.181 0.000 1.045 171 V CA -0.675 61.648 62.300 0.039 0.000 0.905 171 V CB 1.704 33.400 31.823 -0.211 0.000 0.997 171 V HN 0.874 nan 8.190 nan 0.000 0.436 172 F N 6.003 126.043 119.950 0.151 0.000 2.591 172 F HA 0.707 5.234 4.527 0.000 0.000 0.309 172 F C -1.032 174.927 175.800 0.265 0.000 1.098 172 F CA -0.765 57.337 58.000 0.170 0.000 0.937 172 F CB 1.807 40.907 39.000 0.167 0.000 1.250 172 F HN 0.433 nan 8.300 nan 0.000 0.447 173 I N 5.070 125.268 120.570 -0.619 0.000 2.354 173 I HA 0.231 4.401 4.170 0.000 0.000 0.286 173 I C -0.383 175.370 176.117 -0.608 0.000 1.007 173 I CA -0.629 60.453 61.300 -0.363 0.000 1.167 173 I CB 0.990 38.886 38.000 -0.173 0.000 1.320 173 I HN 0.511 nan 8.210 nan 0.000 0.458 174 D N 4.307 124.705 120.400 -0.002 0.000 2.361 174 D HA -0.017 4.623 4.640 0.000 0.000 0.239 174 D C 0.963 177.354 176.300 0.151 0.000 1.200 174 D CA 0.043 54.221 54.000 0.297 0.000 0.915 174 D CB 1.022 42.187 40.800 0.608 0.000 1.170 174 D HN 0.443 nan 8.370 nan 0.000 0.444 175 D N 0.091 120.616 120.400 0.207 0.000 2.123 175 D HA -0.184 4.456 4.640 0.000 0.000 0.196 175 D C 1.175 177.544 176.300 0.115 0.000 0.992 175 D CA 1.020 55.102 54.000 0.135 0.000 0.833 175 D CB -0.141 40.747 40.800 0.147 0.000 0.954 175 D HN 0.595 nan 8.370 nan 0.000 0.455 176 D N -0.330 120.157 120.400 0.145 0.000 2.390 176 D HA -0.018 4.622 4.640 0.000 0.000 0.235 176 D C 1.452 177.805 176.300 0.089 0.000 1.040 176 D CA 1.020 55.087 54.000 0.111 0.000 0.923 176 D CB -0.280 40.593 40.800 0.120 0.000 0.886 176 D HN 0.299 nan 8.370 nan 0.000 0.532 177 G N 0.054 108.906 108.800 0.086 0.000 2.176 177 G HA2 -0.322 3.638 3.960 0.000 0.000 0.253 177 G HA3 -0.322 3.638 3.960 0.000 0.000 0.253 177 G C 0.138 175.062 174.900 0.040 0.000 0.979 177 G CA 0.274 45.405 45.100 0.050 0.000 0.641 177 G HN 0.605 nan 8.290 nan 0.000 0.530 178 Q N 1.009 120.858 119.800 0.081 0.000 2.279 178 Q HA 0.739 5.079 4.340 0.000 0.000 0.256 178 Q C 0.362 176.379 176.000 0.028 0.000 0.937 178 Q CA 0.638 56.437 55.803 -0.006 0.000 0.933 178 Q CB 0.995 29.713 28.738 -0.034 0.000 1.189 178 Q HN 1.024 nan 8.270 nan 0.000 0.417 179 A N 4.163 126.925 122.820 -0.096 0.000 2.282 179 A HA 0.746 5.066 4.320 0.000 0.000 0.319 179 A C -1.342 176.175 177.584 -0.112 0.000 1.121 179 A CA -0.301 51.754 52.037 0.030 0.000 0.836 179 A CB 0.597 19.596 19.000 -0.002 0.000 1.146 179 A HN 0.782 nan 8.150 nan 0.000 0.494 180 Y N -0.789 119.636 120.300 0.208 0.000 2.562 180 Y HA 0.538 5.089 4.550 0.000 0.000 0.345 180 Y C -0.657 175.350 175.900 0.179 0.000 1.045 180 Y CA -0.817 57.415 58.100 0.220 0.000 1.028 180 Y CB 2.141 40.816 38.460 0.358 0.000 1.297 180 Y HN 0.594 nan 8.280 nan 0.000 0.463 181 L N 2.847 124.224 121.223 0.257 0.000 2.305 181 L HA 0.621 4.961 4.340 0.000 0.000 0.284 181 L C -1.855 175.222 176.870 0.344 0.000 1.013 181 L CA -0.544 54.417 54.840 0.203 0.000 0.819 181 L CB 0.210 42.289 42.059 0.033 0.000 1.227 181 L HN 0.469 nan 8.230 nan 0.000 0.417 182 F N 4.725 124.889 119.950 0.357 0.000 2.469 182 F HA 0.690 5.217 4.527 0.000 0.000 0.332 182 F C -0.362 175.733 175.800 0.492 0.000 1.103 182 F CA -0.055 58.159 58.000 0.356 0.000 0.979 182 F CB 1.374 40.463 39.000 0.148 0.000 1.137 182 F HN 0.694 nan 8.300 nan 0.000 0.463 183 W N 1.556 123.011 121.300 0.259 0.000 2.826 183 W HA 0.804 5.465 4.660 0.000 0.000 0.410 183 W C -0.707 175.955 176.519 0.239 0.000 1.128 183 W CA -1.204 56.288 57.345 0.244 0.000 1.176 183 W CB 0.936 30.515 29.460 0.199 0.000 1.475 183 W HN 0.954 nan 8.180 nan 0.000 0.588 184 G N 1.587 110.619 108.800 0.386 0.000 2.428 184 G HA2 0.224 4.184 3.960 0.000 0.000 0.681 184 G HA3 0.224 4.184 3.960 0.000 0.000 0.681 184 G C -2.282 172.880 174.900 0.437 0.000 1.340 184 G CA -0.707 44.542 45.100 0.248 0.000 0.915 184 G HN 1.116 nan 8.290 nan 0.000 0.645 185 N N 0.112 119.025 118.700 0.355 0.000 2.352 185 N HA 0.524 5.264 4.740 0.000 0.000 0.291 185 N C 1.253 176.913 175.510 0.250 0.000 1.040 185 N CA 1.266 54.506 53.050 0.316 0.000 0.864 185 N CB 1.731 40.414 38.487 0.326 0.000 1.440 185 N HN 2.081 nan 8.380 nan 0.000 0.483 186 T N 0.467 115.187 114.554 0.277 0.000 10.235 186 T HA -0.259 4.091 4.350 0.000 0.000 0.395 186 T C -0.204 174.645 174.700 0.249 0.000 1.613 186 T CA 1.125 63.373 62.100 0.246 0.000 2.565 186 T CB -0.944 67.981 68.868 0.095 0.000 2.818 186 T HN 0.647 nan 8.240 nan 0.000 1.101 187 R N 2.225 122.834 120.500 0.181 0.000 2.422 187 R HA 0.485 4.825 4.340 0.000 0.000 0.307 187 R C -3.047 173.094 176.300 -0.266 0.000 1.004 187 R CA -1.944 54.122 56.100 -0.057 0.000 0.882 187 R CB 1.930 32.174 30.300 -0.093 0.000 1.164 187 R HN 0.417 nan 8.270 nan 0.000 0.489 188 P HA 0.328 nan 4.420 nan 0.000 0.281 188 P C -0.701 176.260 177.300 -0.565 0.000 1.252 188 P CA -0.411 62.157 63.100 -0.885 0.000 0.778 188 P CB 1.233 32.101 31.700 -1.387 0.000 0.895 189 R N 2.394 122.530 120.500 -0.606 0.000 2.740 189 R HA 0.630 4.971 4.340 0.000 0.000 0.273 189 R C -0.794 175.180 176.300 -0.545 0.000 0.998 189 R CA -0.798 54.898 56.100 -0.674 0.000 0.900 189 R CB 2.038 31.649 30.300 -1.149 0.000 1.223 189 R HN 0.579 nan 8.270 nan 0.000 0.466 190 Y N -1.360 118.598 120.300 -0.571 0.000 2.644 190 Y HA 0.928 5.478 4.550 0.000 0.000 0.338 190 Y C -1.611 174.184 175.900 -0.174 0.000 1.119 190 Y CA -1.218 56.564 58.100 -0.530 0.000 1.060 190 Y CB 1.912 39.639 38.460 -1.221 0.000 1.294 190 Y HN 0.764 nan 8.280 nan 0.000 0.472 191 A N 1.606 124.395 122.820 -0.052 0.000 2.604 191 A HA 0.569 4.889 4.320 0.000 0.000 0.295 191 A C -1.762 175.876 177.584 0.090 0.000 1.067 191 A CA -1.402 50.602 52.037 -0.054 0.000 0.683 191 A CB 1.512 20.571 19.000 0.099 0.000 1.281 191 A HN 0.719 nan 8.150 nan 0.000 0.407 192 K N 0.780 121.169 120.400 -0.017 0.000 2.326 192 K HA 0.488 4.808 4.320 0.000 0.000 0.275 192 K C -0.951 175.575 176.600 -0.123 0.000 1.018 192 K CA 0.115 56.295 56.287 -0.178 0.000 0.962 192 K CB 0.728 33.080 32.500 -0.247 0.000 0.953 192 K HN 0.511 nan 8.250 nan 0.000 0.475 193 L N 2.923 124.058 121.223 -0.147 0.000 2.322 193 L HA 0.293 4.634 4.340 0.000 0.000 0.279 193 L C 0.325 177.130 176.870 -0.109 0.000 1.036 193 L CA -0.650 54.135 54.840 -0.092 0.000 0.807 193 L CB 1.415 43.439 42.059 -0.059 0.000 1.226 193 L HN 0.485 nan 8.230 nan 0.000 0.433 194 K N 1.552 121.904 120.400 -0.081 0.000 2.187 194 K HA 0.071 4.391 4.320 0.000 0.000 0.247 194 K C 0.871 177.425 176.600 -0.077 0.000 1.019 194 K CA -0.173 56.070 56.287 -0.073 0.000 0.893 194 K CB 0.613 33.081 32.500 -0.053 0.000 1.025 194 K HN 0.446 nan 8.250 nan 0.000 0.500 195 K N 0.871 121.235 120.400 -0.061 0.000 2.152 195 K HA -0.166 4.155 4.320 0.000 0.000 0.206 195 K C 0.731 177.289 176.600 -0.071 0.000 1.048 195 K CA 1.354 57.608 56.287 -0.055 0.000 0.933 195 K CB -0.319 32.164 32.500 -0.028 0.000 0.721 195 K HN 0.592 nan 8.250 nan 0.000 0.447 199 E N 0.989 121.184 120.200 -0.007 0.000 2.331 199 E HA 0.682 5.032 4.350 0.000 0.000 0.275 199 E C -1.041 175.538 176.600 -0.035 0.000 0.895 199 E CA -0.866 55.520 56.400 -0.024 0.000 0.753 199 E CB 2.861 32.545 29.700 -0.027 0.000 1.216 199 E HN 0.343 nan 8.360 nan 0.000 0.434 200 L N 1.584 122.780 121.223 -0.044 0.000 2.436 200 L HA 0.262 4.602 4.340 0.000 0.000 0.265 200 L C -0.013 176.827 176.870 -0.049 0.000 1.168 200 L CA 0.104 54.915 54.840 -0.048 0.000 0.815 200 L CB 0.343 42.374 42.059 -0.046 0.000 1.109 200 L HN 0.564 nan 8.230 nan 0.000 0.462 201 D N 1.508 121.874 120.400 -0.058 0.000 2.405 201 D HA 0.524 5.164 4.640 0.000 0.000 0.264 201 D C -0.170 176.094 176.300 -0.061 0.000 1.240 201 D CA 0.345 54.310 54.000 -0.059 0.000 0.893 201 D CB 0.713 41.469 40.800 -0.073 0.000 1.198 201 D HN 0.766 nan 8.370 nan 0.000 0.514 202 G N 2.439 111.209 108.800 -0.051 0.000 2.373 202 G HA2 0.024 3.984 3.960 0.000 0.000 0.634 202 G HA3 0.024 3.984 3.960 0.000 0.000 0.634 202 G C -2.630 172.235 174.900 -0.057 0.000 1.267 202 G CA -0.645 44.423 45.100 -0.053 0.000 1.008 202 G HN 0.372 nan 8.290 nan 0.000 0.497 203 P HA 0.606 nan 4.420 nan 0.000 0.276 203 P C -0.215 177.021 177.300 -0.107 0.000 1.252 203 P CA -0.429 62.626 63.100 -0.075 0.000 0.802 203 P CB 0.806 32.458 31.700 -0.079 0.000 1.035 204 I N 1.563 122.087 120.570 -0.077 0.000 2.395 204 I HA 0.238 4.409 4.170 0.000 0.000 0.289 204 I C 1.046 177.037 176.117 -0.211 0.000 1.023 204 I CA -0.348 60.895 61.300 -0.096 0.000 1.350 204 I CB 0.525 38.550 38.000 0.041 0.000 1.409 204 I HN 0.119 nan 8.210 nan 0.000 0.507 205 R N 5.380 125.654 120.500 -0.376 0.000 2.494 205 R HA 0.687 5.028 4.340 0.000 0.000 0.305 205 R C -0.665 175.470 176.300 -0.276 0.000 0.959 205 R CA -0.942 54.946 56.100 -0.354 0.000 0.864 205 R CB 1.766 31.748 30.300 -0.530 0.000 1.159 205 R HN 0.667 nan 8.270 nan 0.000 0.446 206 A N 4.171 126.885 122.820 -0.177 0.000 2.440 206 A HA 0.286 4.606 4.320 0.000 0.000 0.251 206 A C 0.213 177.753 177.584 -0.073 0.000 1.089 206 A CA -0.244 51.699 52.037 -0.157 0.000 0.779 206 A CB 0.069 18.994 19.000 -0.126 0.000 1.022 206 A HN 0.691 nan 8.150 nan 0.000 0.492 207 I N 2.320 122.828 120.570 -0.104 0.000 2.315 207 I HA 0.206 4.376 4.170 0.000 0.000 0.291 207 I C 0.318 176.393 176.117 -0.068 0.000 1.006 207 I CA 0.079 61.367 61.300 -0.020 0.000 1.265 207 I CB 1.206 39.150 38.000 -0.093 0.000 1.387 207 I HN 0.716 nan 8.210 nan 0.000 0.475 208 E N 3.723 123.940 120.200 0.029 0.000 2.242 208 E HA 0.586 4.936 4.350 0.000 0.000 0.275 208 E C 0.633 177.275 176.600 0.070 0.000 1.002 208 E CA -0.075 56.333 56.400 0.012 0.000 0.841 208 E CB 1.621 31.333 29.700 0.020 0.000 1.109 208 E HN 0.856 nan 8.360 nan 0.000 0.394 209 G N 1.951 110.770 108.800 0.032 0.000 2.205 209 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 209 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 209 G C -0.429 174.518 174.900 0.080 0.000 1.004 209 G CA -0.649 44.508 45.100 0.095 0.000 0.670 209 G HN 0.291 nan 8.290 nan 0.000 0.496 210 L N 2.735 123.925 121.223 -0.054 0.000 2.353 210 L HA 0.453 4.793 4.340 0.000 0.000 0.269 210 L C -2.068 174.755 176.870 -0.079 0.000 1.085 210 L CA -2.393 52.363 54.840 -0.140 0.000 0.938 210 L CB 0.428 42.140 42.059 -0.579 0.000 1.312 210 L HN -0.094 nan 8.230 nan 0.000 0.429 211 P HA 0.070 nan 4.420 nan 0.000 0.265 211 P C 0.260 177.582 177.300 0.035 0.000 1.193 211 P CA 0.014 63.053 63.100 -0.102 0.000 0.765 211 P CB 0.361 31.836 31.700 -0.375 0.000 0.823 212 E N -0.252 119.979 120.200 0.052 0.000 2.586 212 E HA -0.271 4.079 4.350 0.000 0.000 0.259 212 E C -0.172 176.550 176.600 0.204 0.000 1.107 212 E CA 0.093 56.559 56.400 0.109 0.000 0.754 212 E CB -1.807 27.939 29.700 0.076 0.000 1.335 212 E HN 0.434 nan 8.360 nan 0.000 0.411 213 F N 0.602 120.562 119.950 0.016 0.000 2.629 213 F HA -0.086 4.441 4.527 0.000 0.000 0.377 213 F C 1.397 177.245 175.800 0.081 0.000 1.101 213 F CA 1.758 59.727 58.000 -0.051 0.000 1.301 213 F CB 0.805 39.617 39.000 -0.312 0.000 1.062 213 F HN -0.128 nan 8.300 nan 0.000 0.583 214 T N 3.453 117.570 114.554 -0.729 0.000 3.058 214 T HA 0.182 4.532 4.350 0.000 0.000 0.247 214 T C -0.216 174.007 174.700 -0.796 0.000 0.987 214 T CA 0.268 62.079 62.100 -0.483 0.000 1.062 214 T CB 0.157 68.986 68.868 -0.065 0.000 1.048 214 T HN 0.732 nan 8.240 nan 0.000 0.468 215 E N -1.100 118.424 120.200 -1.127 0.000 2.401 215 E HA 0.419 4.769 4.350 0.000 0.000 0.276 215 E C -1.503 175.025 176.600 -0.119 0.000 1.184 215 E CA 0.051 56.233 56.400 -0.363 0.000 0.902 215 E CB 0.581 30.253 29.700 -0.046 0.000 1.356 215 E HN 0.234 nan 8.360 nan 0.000 0.420 216 A N 1.248 124.121 122.820 0.088 0.000 2.800 216 A HA -0.187 4.133 4.320 0.000 0.000 0.292 216 A C -0.036 177.632 177.584 0.139 0.000 1.474 216 A CA 0.970 52.990 52.037 -0.028 0.000 0.744 216 A CB -2.399 16.355 19.000 -0.409 0.000 1.044 216 A HN 0.426 nan 8.150 nan 0.000 0.489 217 I N 0.255 121.020 120.570 0.325 0.000 2.775 217 I HA 0.065 4.236 4.170 0.000 0.000 0.290 217 I C 0.784 177.085 176.117 0.306 0.000 1.203 217 I CA 0.767 62.261 61.300 0.323 0.000 1.433 217 I CB 0.519 38.685 38.000 0.276 0.000 1.354 217 I HN 0.646 nan 8.210 nan 0.000 0.579 218 W N 7.477 128.816 121.300 0.066 0.000 2.715 218 W HA 0.537 5.197 4.660 0.000 0.000 0.331 218 W C -1.966 174.567 176.519 0.022 0.000 1.031 218 W CA -0.628 56.758 57.345 0.068 0.000 1.237 218 W CB 1.558 31.069 29.460 0.084 0.000 1.378 218 W HN 0.071 nan 8.180 nan 0.000 0.454 219 V N 7.367 126.991 119.914 -0.483 0.000 2.435 219 V HA 0.442 4.563 4.120 0.000 0.000 0.290 219 V C 0.184 176.181 176.094 -0.162 0.000 1.030 219 V CA -0.255 61.798 62.300 -0.411 0.000 0.881 219 V CB 1.475 32.834 31.823 -0.773 0.000 0.983 219 V HN 0.605 nan 8.190 nan 0.000 0.445 220 H N 3.140 122.225 119.070 0.025 0.000 3.037 220 H HA 0.598 5.154 4.556 0.000 0.000 0.355 220 H C -1.688 173.816 175.328 0.294 0.000 1.263 220 H CA -1.115 55.092 56.048 0.265 0.000 1.129 220 H CB 2.270 32.297 29.762 0.442 0.000 1.861 220 H HN 0.562 nan 8.280 nan 0.000 0.546 221 K N 1.853 122.438 120.400 0.309 0.000 2.270 221 K HA 0.370 4.690 4.320 0.000 0.000 0.255 221 K C -2.057 174.741 176.600 0.330 0.000 0.936 221 K CA -0.836 55.503 56.287 0.087 0.000 0.809 221 K CB 1.684 34.127 32.500 -0.096 0.000 1.131 221 K HN 0.540 nan 8.250 nan 0.000 0.427 222 Y N 4.313 124.707 120.300 0.157 0.000 2.354 222 Y HA 0.154 4.704 4.550 0.000 0.000 0.330 222 Y C 0.234 176.132 175.900 -0.004 0.000 1.011 222 Y CA -0.052 58.089 58.100 0.068 0.000 1.099 222 Y CB 1.143 39.511 38.460 -0.153 0.000 1.179 222 Y HN 1.056 nan 8.280 nan 0.000 0.442 223 Q N 1.780 121.253 119.800 -0.545 0.000 2.024 223 Q HA -0.341 4.000 4.340 0.000 0.000 0.378 223 Q C -0.214 175.656 176.000 -0.215 0.000 0.665 223 Q CA 2.312 57.843 55.803 -0.453 0.000 0.962 223 Q CB -1.000 27.351 28.738 -0.646 0.000 2.463 223 Q HN 0.832 nan 8.270 nan 0.000 0.806 224 D N 0.312 120.614 120.400 -0.163 0.000 2.431 224 D HA 0.208 4.848 4.640 0.000 0.000 0.213 224 D C -0.606 175.651 176.300 -0.071 0.000 1.130 224 D CA 0.178 54.123 54.000 -0.092 0.000 0.834 224 D CB 0.164 40.931 40.800 -0.054 0.000 0.985 224 D HN 0.145 nan 8.370 nan 0.000 0.504 225 N N 0.249 118.888 118.700 -0.101 0.000 2.370 225 N HA 0.238 4.978 4.740 0.000 0.000 0.303 225 N C -0.772 174.581 175.510 -0.262 0.000 1.103 225 N CA -0.383 52.579 53.050 -0.147 0.000 0.848 225 N CB 1.429 39.770 38.487 -0.242 0.000 1.235 225 N HN -0.041 nan 8.380 nan 0.000 0.496 226 Y N 0.559 120.685 120.300 -0.291 0.000 2.361 226 Y HA 0.376 4.926 4.550 0.000 0.000 0.332 226 Y C -0.483 175.294 175.900 -0.206 0.000 1.101 226 Y CA -0.542 57.448 58.100 -0.182 0.000 1.137 226 Y CB 1.126 39.467 38.460 -0.198 0.000 1.207 226 Y HN 0.382 nan 8.280 nan 0.000 0.463 227 Y N 3.031 123.390 120.300 0.099 0.000 2.338 227 Y HA 0.454 5.004 4.550 0.000 0.000 0.333 227 Y C -0.793 175.099 175.900 -0.013 0.000 0.968 227 Y CA -0.789 57.361 58.100 0.082 0.000 1.123 227 Y CB 1.618 39.932 38.460 -0.243 0.000 1.165 227 Y HN 0.420 nan 8.280 nan 0.000 0.452 228 L N 4.699 125.929 121.223 0.011 0.000 2.294 228 L HA 0.641 4.981 4.340 0.000 0.000 0.283 228 L C -0.627 176.335 176.870 0.153 0.000 1.015 228 L CA -0.311 54.360 54.840 -0.281 0.000 0.831 228 L CB 0.678 42.028 42.059 -1.182 0.000 1.217 228 L HN 0.728 nan 8.230 nan 0.000 0.420 229 S N 3.536 119.404 115.700 0.280 0.000 2.503 229 S HA 0.774 5.244 4.470 0.000 0.000 0.301 229 S C -0.927 173.880 174.600 0.346 0.000 1.087 229 S CA -0.600 57.793 58.200 0.322 0.000 1.042 229 S CB 1.738 65.115 63.200 0.296 0.000 1.043 229 S HN 0.578 nan 8.310 nan 0.000 0.489 230 Y N -0.683 119.726 120.300 0.180 0.000 2.609 230 Y HA 0.863 5.413 4.550 0.000 0.000 0.336 230 Y C -0.180 175.739 175.900 0.031 0.000 1.129 230 Y CA -1.504 56.671 58.100 0.126 0.000 1.040 230 Y CB 0.523 39.139 38.460 0.259 0.000 1.310 230 Y HN 0.890 nan 8.280 nan 0.000 0.460 234 F N 1.289 121.258 119.950 0.032 0.000 2.651 234 F HA 0.563 5.090 4.527 0.000 0.000 0.329 234 F C -2.149 173.668 175.800 0.028 0.000 1.186 234 F CA -0.988 57.033 58.000 0.035 0.000 1.046 234 F CB 1.744 40.776 39.000 0.052 0.000 1.296 234 F HN 0.446 nan 8.300 nan 0.000 0.497 235 P HA 0.194 nan 4.420 nan 0.000 0.269 235 P C -1.213 175.842 177.300 -0.408 0.000 1.215 235 P CA -0.223 62.437 63.100 -0.733 0.000 0.780 235 P CB 0.589 32.042 31.700 -0.413 0.000 0.898 236 E N 1.676 121.617 120.200 -0.433 0.000 2.259 236 E HA 0.150 4.500 4.350 0.000 0.000 0.281 236 E C -0.120 176.412 176.600 -0.114 0.000 1.037 236 E CA -0.281 56.020 56.400 -0.166 0.000 0.854 236 E CB 0.771 30.417 29.700 -0.091 0.000 1.051 236 E HN 0.323 nan 8.360 nan 0.000 0.409 237 K N 2.093 122.449 120.400 -0.073 0.000 2.240 237 K HA 0.517 4.837 4.320 0.000 0.000 0.237 237 K C -0.165 176.391 176.600 -0.073 0.000 1.027 237 K CA -0.752 55.492 56.287 -0.070 0.000 0.937 237 K CB 0.956 33.423 32.500 -0.054 0.000 1.171 237 K HN 0.337 nan 8.250 nan 0.000 0.479 238 I N 0.686 121.206 120.570 -0.083 0.000 2.378 238 I HA 0.335 4.505 4.170 0.000 0.000 0.291 238 I C 0.148 176.190 176.117 -0.126 0.000 0.992 238 I CA -0.273 60.965 61.300 -0.103 0.000 1.154 238 I CB 1.928 39.914 38.000 -0.023 0.000 1.315 238 I HN 0.634 nan 8.210 nan 0.000 0.448 239 G N 4.755 113.386 108.800 -0.280 0.000 2.600 239 G HA2 0.719 4.679 3.960 0.000 0.000 0.303 239 G HA3 0.719 4.679 3.960 0.000 0.000 0.303 239 G C -1.709 173.045 174.900 -0.243 0.000 1.253 239 G CA -0.484 44.505 45.100 -0.185 0.000 0.974 239 G HN 0.602 nan 8.290 nan 0.000 0.483 240 Y N -2.012 118.194 120.300 -0.157 0.000 2.615 240 Y HA 0.852 5.402 4.550 0.000 0.000 0.341 240 Y C -0.208 175.781 175.900 0.149 0.000 1.089 240 Y CA -1.231 56.881 58.100 0.019 0.000 1.049 240 Y CB 1.385 39.890 38.460 0.075 0.000 1.296 240 Y HN 0.895 nan 8.280 nan 0.000 0.470 244 K N -0.314 119.902 120.400 -0.306 0.000 2.459 244 K HA 0.198 4.518 4.320 0.000 0.000 0.193 244 K C 0.985 177.440 176.600 -0.241 0.000 1.030 244 K CA 0.699 56.892 56.287 -0.157 0.000 1.026 244 K CB 0.658 33.079 32.500 -0.131 0.000 0.809 244 K HN 0.577 nan 8.250 nan 0.000 0.504 245 S N -0.332 114.994 115.700 -0.624 0.000 2.556 245 S HA 0.276 4.746 4.470 0.000 0.000 0.271 245 S C 0.552 174.326 174.600 -1.376 0.000 1.135 245 S CA -0.742 56.883 58.200 -0.959 0.000 0.858 245 S CB 1.150 64.028 63.200 -0.537 0.000 1.114 245 S HN -0.055 nan 8.310 nan 0.000 0.468 246 I N 2.964 122.626 120.570 -1.514 0.000 2.423 246 I HA 0.028 4.198 4.170 0.000 0.000 0.254 246 I C 1.637 177.369 176.117 -0.643 0.000 1.151 246 I CA 1.724 62.453 61.300 -0.953 0.000 1.421 246 I CB -0.275 37.299 38.000 -0.709 0.000 1.079 246 I HN 0.734 nan 8.210 nan 0.000 0.431 247 K N 0.788 120.836 120.400 -0.587 0.000 2.504 247 K HA 0.356 4.676 4.320 0.000 0.000 0.199 247 K C 0.952 177.283 176.600 -0.449 0.000 1.028 247 K CA 0.460 56.517 56.287 -0.382 0.000 1.164 247 K CB -0.482 31.945 32.500 -0.123 0.000 0.877 247 K HN 0.471 nan 8.250 nan 0.000 0.508 248 G N 2.304 110.558 108.800 -0.909 0.000 2.645 248 G HA2 -0.251 3.710 3.960 0.000 0.000 0.239 248 G HA3 -0.251 3.710 3.960 0.000 0.000 0.239 248 G C -2.524 171.972 174.900 -0.675 0.000 1.331 248 G CA -1.057 43.316 45.100 -1.212 0.000 0.890 248 G HN 0.103 nan 8.290 nan 0.000 0.572 249 P HA 0.345 nan 4.420 nan 0.000 0.270 249 P C -0.545 176.454 177.300 -0.501 0.000 1.223 249 P CA 0.199 63.078 63.100 -0.369 0.000 0.785 249 P CB 0.322 31.916 31.700 -0.178 0.000 0.923 250 W N 0.646 121.906 121.300 -0.066 0.000 2.478 250 W HA 0.469 5.129 4.660 0.000 0.000 0.318 250 W C -0.871 175.638 176.519 -0.017 0.000 1.062 250 W CA -0.587 56.727 57.345 -0.051 0.000 1.210 250 W CB 1.210 30.647 29.460 -0.039 0.000 1.325 250 W HN -0.033 nan 8.180 nan 0.000 0.496 251 V N 5.003 125.050 119.914 0.221 0.000 2.313 251 V HA 0.075 4.195 4.120 0.000 0.000 0.278 251 V C -0.349 175.821 176.094 0.127 0.000 1.017 251 V CA -1.198 61.180 62.300 0.130 0.000 0.823 251 V CB -0.049 31.794 31.823 0.033 0.000 1.010 251 V HN 0.385 nan 8.190 nan 0.000 0.443 252 Y N 5.119 125.450 120.300 0.052 0.000 2.811 252 Y HA 0.068 4.618 4.550 0.000 0.000 0.334 252 Y C 1.061 176.898 175.900 -0.106 0.000 1.247 252 Y CA 0.735 58.836 58.100 0.001 0.000 1.526 252 Y CB 0.652 39.141 38.460 0.048 0.000 1.284 252 Y HN 0.615 nan 8.280 nan 0.000 0.586 253 K N 3.095 122.822 120.400 -1.122 0.000 2.474 253 K HA 0.449 4.769 4.320 0.000 0.000 0.204 253 K C 0.041 176.045 176.600 -0.994 0.000 1.220 253 K CA 0.567 56.288 56.287 -0.943 0.000 0.966 253 K CB 0.986 32.898 32.500 -0.981 0.000 1.049 253 K HN 1.002 nan 8.250 nan 0.000 0.554 254 G N -0.047 107.901 108.800 -1.419 0.000 2.325 254 G HA2 0.023 3.983 3.960 0.000 0.000 0.285 254 G HA3 0.023 3.983 3.960 0.000 0.000 0.285 254 G C -1.520 173.274 174.900 -0.176 0.000 1.303 254 G CA -0.963 43.782 45.100 -0.593 0.000 0.970 254 G HN -0.040 nan 8.290 nan 0.000 0.490 255 I N 1.262 121.842 120.570 0.017 0.000 2.371 255 I HA 0.256 4.427 4.170 0.000 0.000 0.290 255 I C 1.362 177.496 176.117 0.028 0.000 1.028 255 I CA -0.513 60.813 61.300 0.044 0.000 1.345 255 I CB 1.505 39.513 38.000 0.013 0.000 1.407 255 I HN 0.472 nan 8.210 nan 0.000 0.501 256 L N 6.286 127.505 121.223 -0.006 0.000 2.298 256 L HA 0.290 4.630 4.340 0.000 0.000 0.209 256 L C 0.185 176.833 176.870 -0.370 0.000 1.084 256 L CA 1.398 56.114 54.840 -0.206 0.000 0.816 256 L CB -0.377 41.536 42.059 -0.243 0.000 0.967 256 L HN 0.645 nan 8.230 nan 0.000 0.460 257 N N -0.629 117.909 118.700 -0.270 0.000 2.324 257 N HA 0.207 4.947 4.740 0.000 0.000 0.285 257 N C -0.888 174.513 175.510 -0.181 0.000 1.076 257 N CA -0.494 52.367 53.050 -0.315 0.000 0.864 257 N CB 1.555 39.854 38.487 -0.313 0.000 1.632 257 N HN -0.042 nan 8.380 nan 0.000 0.478 258 E N 0.026 120.123 120.200 -0.172 0.000 2.421 258 E HA 0.092 4.442 4.350 0.000 0.000 0.253 258 E C 0.081 176.620 176.600 -0.102 0.000 1.277 258 E CA -0.390 55.942 56.400 -0.114 0.000 0.968 258 E CB 0.476 30.116 29.700 -0.100 0.000 1.040 258 E HN 0.456 nan 8.360 nan 0.000 0.512 259 V N -0.959 118.906 119.914 -0.082 0.000 2.637 259 V HA 0.409 4.529 4.120 0.000 0.000 0.296 259 V C 0.285 176.342 176.094 -0.062 0.000 1.046 259 V CA -0.472 61.780 62.300 -0.081 0.000 1.066 259 V CB 0.386 32.153 31.823 -0.093 0.000 0.968 259 V HN 0.638 nan 8.190 nan 0.000 0.483 260 A N 4.390 127.187 122.820 -0.038 0.000 2.406 260 A HA 0.623 4.943 4.320 0.000 0.000 0.243 260 A C 0.998 178.592 177.584 0.015 0.000 1.082 260 A CA 0.097 52.143 52.037 0.016 0.000 0.786 260 A CB -0.160 18.899 19.000 0.098 0.000 1.029 260 A HN 2.058 nan 8.150 nan 0.000 0.495 261 G N 0.340 109.165 108.800 0.041 0.000 2.334 261 G HA2 0.339 4.299 3.960 0.000 0.000 0.261 261 G HA3 0.339 4.299 3.960 0.000 0.000 0.261 261 G C 0.426 175.331 174.900 0.009 0.000 1.257 261 G CA 0.599 45.711 45.100 0.019 0.000 0.935 261 G HN 1.311 nan 8.290 nan 0.000 0.480 262 N N -0.532 118.155 118.700 -0.022 0.000 2.740 262 N HA -0.209 4.531 4.740 0.000 0.000 0.248 262 N C -0.089 175.380 175.510 -0.068 0.000 1.062 262 N CA 1.646 54.667 53.050 -0.048 0.000 0.704 262 N CB -1.099 37.361 38.487 -0.045 0.000 0.968 262 N HN 0.971 nan 8.380 nan 0.000 0.547 263 T N -2.194 112.323 114.554 -0.062 0.000 3.097 263 T HA 0.550 4.900 4.350 0.000 0.000 0.332 263 T C -2.356 172.277 174.700 -0.112 0.000 1.269 263 T CA -0.907 61.146 62.100 -0.078 0.000 1.076 263 T CB 1.569 70.442 68.868 0.009 0.000 1.209 263 T HN -0.148 nan 8.240 nan 0.000 0.474 264 P HA 0.136 nan 4.420 nan 0.000 0.224 264 P C 0.421 177.522 177.300 -0.332 0.000 1.157 264 P CA 0.614 63.491 63.100 -0.371 0.000 0.799 264 P CB -0.126 31.345 31.700 -0.382 0.000 0.809 265 T N -1.098 113.435 114.554 -0.034 0.000 2.728 265 T HA 0.331 4.681 4.350 0.000 0.000 0.296 265 T C -0.022 174.778 174.700 0.168 0.000 0.940 265 T CA -0.750 61.429 62.100 0.131 0.000 1.013 265 T CB 0.455 69.502 68.868 0.297 0.000 0.912 265 T HN -0.196 nan 8.240 nan 0.000 0.484 266 N N 1.712 120.437 118.700 0.042 0.000 2.430 266 N HA 0.328 5.068 4.740 0.000 0.000 0.292 266 N C -1.425 174.045 175.510 -0.068 0.000 1.051 266 N CA -0.449 52.573 53.050 -0.046 0.000 0.917 266 N CB 1.155 39.611 38.487 -0.051 0.000 1.164 266 N HN 0.889 nan 8.380 nan 0.000 0.484 267 H N 0.923 119.779 119.070 -0.357 0.000 3.275 267 H HA 0.201 4.757 4.556 0.000 0.000 0.326 267 H C -0.987 174.161 175.328 -0.300 0.000 1.096 267 H CA -0.621 55.265 56.048 -0.269 0.000 1.579 267 H CB 0.620 30.231 29.762 -0.252 0.000 1.834 267 H HN 0.405 nan 8.280 nan 0.000 0.510 268 Q N 2.392 122.017 119.800 -0.293 0.000 2.221 268 Q HA 0.791 5.131 4.340 0.000 0.000 0.242 268 Q C -0.882 174.785 176.000 -0.554 0.000 0.940 268 Q CA -0.869 54.637 55.803 -0.494 0.000 0.896 268 Q CB 1.885 30.358 28.738 -0.441 0.000 1.226 268 Q HN 0.543 nan 8.270 nan 0.000 0.463 269 A N 1.398 123.692 122.820 -0.876 0.000 2.414 269 A HA 0.780 5.100 4.320 0.000 0.000 0.306 269 A C -1.108 175.773 177.584 -1.170 0.000 1.054 269 A CA -0.832 50.276 52.037 -1.549 0.000 0.724 269 A CB 0.989 19.294 19.000 -1.157 0.000 1.267 269 A HN 0.703 nan 8.150 nan 0.000 0.418 270 I N 3.046 122.835 120.570 -1.302 0.000 2.389 270 I HA 0.489 4.659 4.170 0.000 0.000 0.288 270 I C -0.500 175.571 176.117 -0.076 0.000 0.999 270 I CA -0.463 60.559 61.300 -0.465 0.000 1.129 270 I CB 1.493 39.231 38.000 -0.437 0.000 1.288 270 I HN 0.700 nan 8.210 nan 0.000 0.444 271 I N 2.054 122.648 120.570 0.041 0.000 2.689 271 I HA 0.628 4.799 4.170 0.000 0.000 0.299 271 I C -0.710 175.588 176.117 0.302 0.000 1.059 271 I CA -0.669 60.769 61.300 0.230 0.000 1.055 271 I CB 2.237 40.377 38.000 0.233 0.000 1.243 271 I HN 0.560 nan 8.210 nan 0.000 0.425 272 E N 4.380 124.791 120.200 0.352 0.000 2.197 272 E HA 0.522 4.872 4.350 0.000 0.000 0.281 272 E C -2.019 174.814 176.600 0.389 0.000 0.995 272 E CA -0.627 55.974 56.400 0.335 0.000 0.808 272 E CB 1.563 31.479 29.700 0.359 0.000 1.093 272 E HN 0.603 nan 8.360 nan 0.000 0.394 273 F N 4.866 124.910 119.950 0.156 0.000 2.623 273 F HA 0.272 4.799 4.527 0.000 0.000 0.323 273 F C -0.988 174.878 175.800 0.109 0.000 1.158 273 F CA -0.870 57.206 58.000 0.128 0.000 1.030 273 F CB 1.171 40.220 39.000 0.081 0.000 1.280 273 F HN 0.571 nan 8.300 nan 0.000 0.474 274 N N 4.492 122.863 118.700 -0.549 0.000 2.705 274 N HA -0.308 4.432 4.740 0.000 0.000 0.255 274 N C 0.033 175.432 175.510 -0.185 0.000 1.008 274 N CA 1.544 54.320 53.050 -0.457 0.000 0.742 274 N CB -1.159 36.925 38.487 -0.672 0.000 0.906 274 N HN 0.889 nan 8.380 nan 0.000 0.541 275 N N -1.776 116.850 118.700 -0.124 0.000 2.741 275 N HA -0.225 4.516 4.740 0.000 0.000 0.250 275 N C -0.835 174.580 175.510 -0.158 0.000 1.115 275 N CA 1.807 54.799 53.050 -0.098 0.000 0.724 275 N CB -0.223 38.233 38.487 -0.051 0.000 1.090 275 N HN 0.634 nan 8.380 nan 0.000 0.558 276 K N -0.869 119.394 120.400 -0.230 0.000 2.509 276 K HA 0.428 4.748 4.320 0.000 0.000 0.266 276 K C -1.203 175.046 176.600 -0.585 0.000 0.987 276 K CA -0.810 55.251 56.287 -0.377 0.000 0.868 276 K CB 1.447 33.823 32.500 -0.207 0.000 1.421 276 K HN 0.101 nan 8.250 nan 0.000 0.444 277 H N 0.676 119.496 119.070 -0.415 0.000 2.524 277 H HA 0.352 4.908 4.556 0.000 0.000 0.353 277 H C -1.146 173.743 175.328 -0.732 0.000 1.136 277 H CA -0.438 55.385 56.048 -0.375 0.000 1.193 277 H CB 1.236 30.800 29.762 -0.331 0.000 1.558 277 H HN 0.443 nan 8.280 nan 0.000 0.515 278 Y N 0.924 121.216 120.300 -0.013 0.000 2.391 278 Y HA 0.197 4.747 4.550 0.000 0.000 0.341 278 Y C -0.669 175.204 175.900 -0.044 0.000 0.965 278 Y CA -0.912 57.166 58.100 -0.038 0.000 1.067 278 Y CB 1.792 40.251 38.460 -0.001 0.000 1.199 278 Y HN 0.472 nan 8.280 nan 0.000 0.450 279 F N 5.415 125.329 119.950 -0.060 0.000 2.308 279 F HA 0.600 5.128 4.527 0.000 0.000 0.370 279 F C -0.874 174.967 175.800 0.068 0.000 1.100 279 F CA -1.061 56.879 58.000 -0.101 0.000 1.108 279 F CB 0.087 38.976 39.000 -0.186 0.000 1.293 279 F HN 0.310 nan 8.300 nan 0.000 0.478 280 I N 7.937 128.272 120.570 -0.392 0.000 2.353 280 I HA 0.375 4.545 4.170 0.000 0.000 0.293 280 I C -0.730 175.099 176.117 -0.479 0.000 0.992 280 I CA -0.714 60.368 61.300 -0.363 0.000 1.268 280 I CB 0.833 38.640 38.000 -0.322 0.000 1.387 280 I HN 0.648 nan 8.210 nan 0.000 0.478 281 Y N 3.612 123.610 120.300 -0.503 0.000 2.905 281 Y HA 0.583 5.133 4.550 0.000 0.000 0.322 281 Y C -1.077 174.689 175.900 -0.223 0.000 1.455 281 Y CA -1.292 56.532 58.100 -0.460 0.000 1.083 281 Y CB 1.105 39.252 38.460 -0.522 0.000 1.473 281 Y HN 0.587 nan 8.280 nan 0.000 0.449 282 H N -0.597 118.476 119.070 0.005 0.000 2.865 282 H HA 0.820 5.376 4.556 0.000 0.000 0.372 282 H C -1.426 173.949 175.328 0.078 0.000 1.173 282 H CA -0.495 55.506 56.048 -0.078 0.000 1.147 282 H CB 2.569 32.303 29.762 -0.047 0.000 1.805 282 H HN 1.036 nan 8.280 nan 0.000 0.553 283 T N -2.130 112.563 114.554 0.232 0.000 2.838 283 T HA 0.434 4.784 4.350 0.000 0.000 0.292 283 T C 0.650 175.398 174.700 0.080 0.000 1.113 283 T CA -0.533 61.676 62.100 0.182 0.000 1.008 283 T CB 1.451 70.399 68.868 0.133 0.000 1.259 283 T HN 0.769 nan 8.240 nan 0.000 0.520 284 G N -0.624 108.198 108.800 0.037 0.000 3.518 284 G HA2 0.479 4.439 3.960 0.000 0.000 0.273 284 G HA3 0.479 4.439 3.960 0.000 0.000 0.273 284 G C 0.893 175.792 174.900 -0.002 0.000 1.199 284 G CA 0.087 45.173 45.100 -0.024 0.000 0.899 284 G HN 1.113 nan 8.290 nan 0.000 0.533 285 A N -0.085 122.753 122.820 0.029 0.000 2.275 285 A HA 0.576 4.897 4.320 0.000 0.000 0.212 285 A C 1.529 179.145 177.584 0.054 0.000 1.201 285 A CA 0.416 52.472 52.037 0.031 0.000 0.843 285 A CB 0.052 19.068 19.000 0.026 0.000 0.873 285 A HN 0.475 nan 8.150 nan 0.000 0.492 286 G N -0.048 108.817 108.800 0.109 0.000 2.634 286 G HA2 0.467 4.428 3.960 0.000 0.000 0.255 286 G HA3 0.467 4.428 3.960 0.000 0.000 0.255 286 G C -0.082 174.933 174.900 0.191 0.000 1.205 286 G CA -0.630 44.570 45.100 0.165 0.000 0.884 286 G HN 0.514 nan 8.290 nan 0.000 0.549 287 R N 0.412 120.993 120.500 0.135 0.000 2.740 287 R HA 0.456 4.796 4.340 0.000 0.000 0.282 287 R C -2.501 173.868 176.300 0.114 0.000 0.969 287 R CA -1.516 54.657 56.100 0.121 0.000 0.918 287 R CB 1.986 32.316 30.300 0.050 0.000 1.175 287 R HN 0.417 nan 8.270 nan 0.000 0.464 288 P HA 0.129 nan 4.420 nan 0.000 0.290 288 P C -0.741 176.681 177.300 0.202 0.000 1.276 288 P CA -0.221 62.974 63.100 0.159 0.000 0.808 288 P CB 0.921 32.687 31.700 0.110 0.000 0.966 289 D N 1.022 121.482 120.400 0.099 0.000 2.705 289 D HA -0.121 4.519 4.640 0.000 0.000 0.240 289 D C 0.554 176.829 176.300 -0.042 0.000 1.137 289 D CA 1.226 55.242 54.000 0.026 0.000 0.677 289 D CB -1.108 39.697 40.800 0.009 0.000 1.049 289 D HN 0.638 nan 8.370 nan 0.000 0.427 290 G N -0.319 108.483 108.800 0.004 0.000 2.634 290 G HA2 0.649 4.609 3.960 0.000 0.000 0.255 290 G HA3 0.649 4.609 3.960 0.000 0.000 0.255 290 G C 0.743 175.545 174.900 -0.163 0.000 1.205 290 G CA 0.266 45.295 45.100 -0.118 0.000 0.884 290 G HN 1.009 nan 8.290 nan 0.000 0.549 291 G N -1.241 107.424 108.800 -0.226 0.000 2.368 291 G HA2 0.250 4.210 3.960 0.000 0.000 0.269 291 G HA3 0.250 4.210 3.960 0.000 0.000 0.269 291 G C 0.741 175.457 174.900 -0.307 0.000 1.291 291 G CA 0.554 45.520 45.100 -0.224 0.000 0.903 291 G HN 0.891 nan 8.290 nan 0.000 0.483 292 Q N -1.030 118.521 119.800 -0.414 0.000 2.234 292 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 292 Q C 0.934 176.524 176.000 -0.685 0.000 0.980 292 Q CA 2.410 57.864 55.803 -0.581 0.000 0.869 292 Q CB -0.227 28.058 28.738 -0.755 0.000 0.912 292 Q HN 0.576 nan 8.270 nan 0.000 0.436 293 Y N -0.266 119.821 120.300 -0.355 0.000 2.682 293 Y HA 0.457 5.007 4.550 0.000 0.000 0.251 293 Y C -0.283 175.407 175.900 -0.349 0.000 1.172 293 Y CA -0.641 57.225 58.100 -0.390 0.000 1.186 293 Y CB 0.889 39.079 38.460 -0.449 0.000 1.216 293 Y HN -0.023 nan 8.280 nan 0.000 0.540 294 R N 0.750 121.033 120.500 -0.362 0.000 2.639 294 R HA 0.393 4.734 4.340 0.000 0.000 0.273 294 R C -0.452 175.509 176.300 -0.564 0.000 1.732 294 R CA -0.291 55.342 56.100 -0.778 0.000 1.586 294 R CB 0.958 30.564 30.300 -1.158 0.000 1.263 294 R HN 0.103 nan 8.270 nan 0.000 0.615 295 R N 0.165 120.534 120.500 -0.217 0.000 2.674 295 R HA 0.576 4.916 4.340 0.000 0.000 0.266 295 R C -0.461 175.902 176.300 0.105 0.000 1.016 295 R CA -0.618 55.415 56.100 -0.112 0.000 1.062 295 R CB 1.891 31.978 30.300 -0.356 0.000 1.142 295 R HN 0.184 nan 8.270 nan 0.000 0.517 296 S N 0.395 116.139 115.700 0.073 0.000 2.614 296 S HA 0.236 4.706 4.470 0.000 0.000 0.288 296 S C -0.581 173.985 174.600 -0.056 0.000 1.137 296 S CA -0.889 57.346 58.200 0.058 0.000 0.992 296 S CB 1.951 65.189 63.200 0.063 0.000 1.026 296 S HN 0.241 nan 8.310 nan 0.000 0.486 297 V N 3.200 123.035 119.914 -0.132 0.000 2.599 297 V HA 0.272 4.393 4.120 0.000 0.000 0.300 297 V C 0.377 176.151 176.094 -0.533 0.000 1.034 297 V CA 0.499 62.614 62.300 -0.307 0.000 1.115 297 V CB 0.924 32.547 31.823 -0.334 0.000 0.934 297 V HN 0.943 nan 8.190 nan 0.000 0.485 298 S N 4.763 120.028 115.700 -0.724 0.000 2.568 298 S HA 0.782 5.252 4.470 0.000 0.000 0.293 298 S C -0.646 173.436 174.600 -0.863 0.000 1.089 298 S CA -0.523 57.187 58.200 -0.818 0.000 0.945 298 S CB 1.849 64.515 63.200 -0.890 0.000 1.077 298 S HN 0.496 nan 8.310 nan 0.000 0.485 299 I N 1.565 121.873 120.570 -0.436 0.000 2.646 299 I HA 0.559 4.729 4.170 0.000 0.000 0.299 299 I C -0.727 175.467 176.117 0.127 0.000 1.036 299 I CA -0.436 60.789 61.300 -0.125 0.000 1.074 299 I CB 1.934 39.899 38.000 -0.057 0.000 1.258 299 I HN 0.432 nan 8.210 nan 0.000 0.430 300 D N 3.124 123.703 120.400 0.297 0.000 2.661 300 D HA 0.209 4.849 4.640 0.000 0.000 0.228 300 D C -1.194 175.163 176.300 0.096 0.000 1.210 300 D CA -0.530 53.607 54.000 0.228 0.000 0.826 300 D CB 2.815 43.775 40.800 0.266 0.000 1.542 300 D HN 0.494 nan 8.370 nan 0.000 0.447 301 E N 0.866 121.002 120.200 -0.106 0.000 2.383 301 E HA 0.347 4.697 4.350 0.000 0.000 0.264 301 E C -0.855 175.321 176.600 -0.707 0.000 1.050 301 E CA -0.355 55.736 56.400 -0.515 0.000 0.896 301 E CB 1.045 30.365 29.700 -0.634 0.000 0.982 301 E HN 0.275 nan 8.360 nan 0.000 0.424 302 L N 4.370 125.086 121.223 -0.845 0.000 2.341 302 L HA 0.493 4.833 4.340 0.000 0.000 0.278 302 L C -1.619 174.689 176.870 -0.936 0.000 1.005 302 L CA -0.641 53.732 54.840 -0.778 0.000 0.818 302 L CB 0.601 42.327 42.059 -0.555 0.000 1.259 302 L HN 0.476 nan 8.230 nan 0.000 0.418 303 F N 3.557 123.274 119.950 -0.389 0.000 2.467 303 F HA 0.453 4.980 4.527 0.000 0.000 0.336 303 F C -0.552 175.016 175.800 -0.388 0.000 1.123 303 F CA -0.535 57.292 58.000 -0.287 0.000 0.964 303 F CB 1.137 40.041 39.000 -0.161 0.000 1.136 303 F HN 0.279 nan 8.300 nan 0.000 0.447 304 Y N 1.524 121.781 120.300 -0.071 0.000 2.304 304 Y HA 0.218 4.768 4.550 0.000 0.000 0.327 304 Y C 0.670 176.593 175.900 0.037 0.000 1.209 304 Y CA -0.173 57.875 58.100 -0.088 0.000 1.299 304 Y CB 0.553 38.918 38.460 -0.158 0.000 1.249 304 Y HN 0.570 nan 8.280 nan 0.000 0.519 305 N N 2.893 121.720 118.700 0.211 0.000 2.408 305 N HA 0.144 4.885 4.740 0.000 0.000 0.260 305 N C -1.789 173.832 175.510 0.185 0.000 1.242 305 N CA -1.154 51.991 53.050 0.159 0.000 0.959 305 N CB 0.535 39.094 38.487 0.121 0.000 1.201 305 N HN 0.370 nan 8.380 nan 0.000 0.511 306 P HA -0.129 nan 4.420 nan 0.000 0.217 306 P C 0.267 177.634 177.300 0.112 0.000 1.151 306 P CA 1.072 64.241 63.100 0.115 0.000 0.828 306 P CB 0.058 31.803 31.700 0.076 0.000 0.788 307 D N -1.705 118.759 120.400 0.107 0.000 2.363 307 D HA -0.000 4.640 4.640 0.000 0.000 0.226 307 D C 1.297 177.679 176.300 0.137 0.000 1.020 307 D CA 1.007 55.065 54.000 0.097 0.000 0.892 307 D CB -0.371 40.475 40.800 0.077 0.000 0.900 307 D HN 0.267 nan 8.370 nan 0.000 0.531 308 G N 0.854 109.780 108.800 0.209 0.000 2.218 308 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 308 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 308 G C 0.615 175.790 174.900 0.459 0.000 0.994 308 G CA 0.273 45.563 45.100 0.318 0.000 0.637 308 G HN 0.669 nan 8.290 nan 0.000 0.505 309 T N -0.262 114.494 114.554 0.337 0.000 2.748 309 T HA 0.595 4.945 4.350 0.000 0.000 0.304 309 T C 0.518 175.380 174.700 0.271 0.000 1.041 309 T CA 0.015 62.334 62.100 0.366 0.000 1.033 309 T CB 1.516 70.531 68.868 0.245 0.000 0.995 309 T HN 0.595 nan 8.240 nan 0.000 0.536 310 I N 1.201 121.839 120.570 0.114 0.000 2.362 310 I HA 0.305 4.475 4.170 0.000 0.000 0.289 310 I C 0.660 176.670 176.117 -0.178 0.000 0.994 310 I CA -1.072 60.078 61.300 -0.250 0.000 1.158 310 I CB 1.503 39.094 38.000 -0.683 0.000 1.315 310 I HN 0.582 nan 8.210 nan 0.000 0.451 311 K N 5.683 125.997 120.400 -0.144 0.000 2.489 311 K HA 0.075 4.395 4.320 0.000 0.000 0.278 311 K C 0.379 176.874 176.600 -0.175 0.000 1.000 311 K CA -0.080 56.147 56.287 -0.099 0.000 1.012 311 K CB 0.466 32.946 32.500 -0.033 0.000 0.903 311 K HN 0.506 nan 8.250 nan 0.000 0.485 312 R N 2.639 123.054 120.500 -0.141 0.000 2.583 312 R HA -0.066 4.274 4.340 0.000 0.000 0.274 312 R C 0.406 176.565 176.300 -0.235 0.000 0.998 312 R CA -0.127 55.857 56.100 -0.193 0.000 1.081 312 R CB 0.313 30.534 30.300 -0.133 0.000 0.940 312 R HN 0.412 nan 8.270 nan 0.000 0.413 313 I N 4.211 124.553 120.570 -0.380 0.000 2.696 313 I HA 0.010 4.180 4.170 0.000 0.000 0.284 313 I C 0.796 176.761 176.117 -0.254 0.000 1.129 313 I CA 0.282 61.330 61.300 -0.420 0.000 1.410 313 I CB 0.953 38.465 38.000 -0.814 0.000 1.399 313 I HN 0.338 nan 8.210 nan 0.000 0.579 317 T N 1.321 115.897 114.554 0.037 0.000 2.708 317 T HA -0.088 4.263 4.350 0.000 0.000 0.266 317 T C 1.797 176.506 174.700 0.014 0.000 1.037 317 T CA 1.883 63.995 62.100 0.020 0.000 1.146 317 T CB -0.278 68.598 68.868 0.013 0.000 0.865 317 T HN 0.846 nan 8.240 nan 0.000 0.435 318 E N 1.325 121.538 120.200 0.022 0.000 2.347 318 E HA 0.171 4.522 4.350 0.000 0.000 0.196 318 E C 1.541 178.156 176.600 0.025 0.000 1.008 318 E CA 0.645 57.057 56.400 0.019 0.000 0.852 318 E CB -0.794 28.919 29.700 0.021 0.000 0.783 318 E HN 0.527 nan 8.360 nan 0.000 0.505 319 G N 0.706 109.528 108.800 0.036 0.000 2.539 319 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 319 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 319 G C -0.437 174.506 174.900 0.070 0.000 1.233 319 G CA 0.030 45.157 45.100 0.045 0.000 0.936 319 G HN 0.269 nan 8.290 nan 0.000 0.571 320 V N 1.156 121.120 119.914 0.084 0.000 2.555 320 V HA 0.710 4.830 4.120 0.000 0.000 0.302 320 V C 1.028 177.184 176.094 0.103 0.000 1.038 320 V CA 0.161 62.537 62.300 0.126 0.000 0.887 320 V CB 1.299 33.249 31.823 0.212 0.000 0.991 320 V HN 1.984 nan 8.190 nan 0.000 0.434 321 A N 7.376 130.260 122.820 0.107 0.000 2.425 321 A HA 0.601 4.921 4.320 0.000 0.000 0.249 321 A C -2.345 175.287 177.584 0.080 0.000 1.084 321 A CA -1.017 51.067 52.037 0.078 0.000 0.781 321 A CB -0.268 18.776 19.000 0.074 0.000 1.019 321 A HN 0.687 nan 8.150 nan 0.000 0.490 322 P HA 0.030 nan 4.420 nan 0.000 0.266 322 P C -0.447 176.876 177.300 0.039 0.000 1.186 322 P CA 0.481 63.587 63.100 0.009 0.000 0.767 322 P CB 0.311 32.004 31.700 -0.013 0.000 0.820 323 N N 1.743 120.468 118.700 0.042 0.000 2.722 323 N HA 0.091 4.831 4.740 0.000 0.000 0.242 323 N C -0.986 174.530 175.510 0.008 0.000 1.398 323 N CA -0.396 52.685 53.050 0.052 0.000 0.755 323 N CB 0.322 38.898 38.487 0.147 0.000 1.268 323 N HN 0.144 nan 8.380 nan 0.000 0.522 324 K N 0.700 121.086 120.400 -0.023 0.000 2.326 324 K HA 0.295 4.616 4.320 0.000 0.000 0.275 324 K C -0.301 176.248 176.600 -0.086 0.000 1.018 324 K CA -0.121 56.145 56.287 -0.034 0.000 0.962 324 K CB 0.557 33.036 32.500 -0.035 0.000 0.953 324 K HN 0.271 nan 8.250 nan 0.000 0.475 325 S N 4.275 119.932 115.700 -0.072 0.000 2.548 325 S HA 0.222 4.692 4.470 0.000 0.000 0.277 325 S C -2.345 172.220 174.600 -0.058 0.000 1.315 325 S CA -1.116 57.021 58.200 -0.105 0.000 1.050 325 S CB 0.876 64.053 63.200 -0.039 0.000 0.918 325 S HN 0.484 nan 8.310 nan 0.000 0.497 326 P HA 0.360 nan 4.420 nan 0.000 0.286 326 P C -0.136 177.149 177.300 -0.025 0.000 1.321 326 P CA -0.422 62.655 63.100 -0.039 0.000 0.790 326 P CB 0.605 32.281 31.700 -0.040 0.000 0.897 327 E N 0.000 120.190 120.200 -0.016 0.000 2.725 327 E HA 0.000 4.350 4.350 0.000 0.000 0.291 327 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 327 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440