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 2exu_1_A DATA FIRST_RESID 3 DATA SEQUENCE SERACMLCGI VQTTNEFNRD GCPNCQGIFE EAGVSTMECT SPSFEGLVGM DATA SEQUENCE CKPTKSWVAK WLSVDHSIAG MYAIKVDGRL PAEVVELLPH YKPRDGSGSX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXATIWGVRC RPGKEKELIR DATA SEQUENCE KLLKKKFNLD RAMGKKKLKI LSIFQRDNYT GRIYIEAPKQ SVIEKFCNGV DATA SEQUENCE PDIYISQKLL IPVQELPLLL KPNLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.679 174.600 0.131 0.000 1.055 3 S CA 0.000 58.253 58.200 0.089 0.000 1.107 3 S CB 0.000 63.238 63.200 0.063 0.000 0.593 4 E N 1.506 121.812 120.200 0.176 0.000 2.331 4 E HA 0.579 4.929 4.350 0.000 0.000 0.272 4 E C -0.372 176.443 176.600 0.359 0.000 1.036 4 E CA -0.269 56.283 56.400 0.252 0.000 0.864 4 E CB 0.860 30.762 29.700 0.338 0.000 1.035 4 E HN 0.324 nan 8.360 nan 0.000 0.408 5 R N 0.442 121.117 120.500 0.292 0.000 2.808 5 R HA 0.660 5.000 4.340 0.000 0.000 0.272 5 R C -1.362 174.935 176.300 -0.005 0.000 0.995 5 R CA -0.884 55.353 56.100 0.228 0.000 0.917 5 R CB 2.050 32.441 30.300 0.152 0.000 1.217 5 R HN 0.493 nan 8.270 nan 0.000 0.471 6 A N 0.779 123.478 122.820 -0.202 0.000 2.342 6 A HA 0.404 4.724 4.320 0.000 0.000 0.323 6 A C -0.537 176.970 177.584 -0.128 0.000 1.125 6 A CA -0.613 51.271 52.037 -0.255 0.000 0.785 6 A CB 1.265 19.972 19.000 -0.488 0.000 1.221 6 A HN 0.842 nan 8.150 nan 0.000 0.463 7 C N 4.123 123.406 119.300 -0.028 0.000 2.648 7 C HA 0.258 4.718 4.460 0.000 0.000 0.415 7 C C 1.738 176.769 174.990 0.069 0.000 1.366 7 C CA -0.064 58.945 59.018 -0.015 0.000 1.756 7 C CB -1.305 26.532 27.740 0.161 0.000 2.549 7 C HN 0.877 nan 8.230 nan 0.000 0.597 8 M N 4.257 123.893 119.600 0.060 0.000 2.476 8 M HA -0.057 4.423 4.480 0.000 0.000 0.262 8 M C 1.798 178.229 176.300 0.217 0.000 1.079 8 M CA 1.251 56.623 55.300 0.119 0.000 1.104 8 M CB -0.158 32.484 32.600 0.071 0.000 1.409 8 M HN 0.780 nan 8.290 nan 0.000 0.467 9 L N -0.313 121.050 121.223 0.234 0.000 2.130 9 L HA -0.114 4.226 4.340 0.000 0.000 0.200 9 L C 2.483 179.498 176.870 0.243 0.000 1.075 9 L CA 1.255 56.254 54.840 0.264 0.000 0.768 9 L CB 0.035 42.235 42.059 0.236 0.000 0.933 9 L HN 0.513 nan 8.230 nan 0.000 0.451 10 C N -2.291 117.137 119.300 0.214 0.000 2.865 10 C HA 0.477 4.937 4.460 0.000 0.000 0.280 10 C C 1.704 176.886 174.990 0.320 0.000 1.255 10 C CA 0.120 59.278 59.018 0.233 0.000 1.705 10 C CB -0.211 27.663 27.740 0.224 0.000 2.080 10 C HN 0.746 nan 8.230 nan 0.000 0.591 11 G N 1.224 110.179 108.800 0.259 0.000 2.176 11 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 11 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 11 G C 0.036 175.025 174.900 0.149 0.000 0.979 11 G CA 0.275 45.526 45.100 0.252 0.000 0.641 11 G HN 0.785 nan 8.290 nan 0.000 0.530 12 I N 1.442 122.004 120.570 -0.013 0.000 2.692 12 I HA 0.361 4.531 4.170 0.000 0.000 0.284 12 I C 0.471 176.446 176.117 -0.237 0.000 1.159 12 I CA -0.257 60.735 61.300 -0.513 0.000 1.423 12 I CB 0.832 38.520 38.000 -0.520 0.000 1.380 12 I HN -0.050 nan 8.210 nan 0.000 0.580 13 V N 7.905 127.596 119.914 -0.373 0.000 2.370 13 V HA 0.407 4.527 4.120 0.000 0.000 0.283 13 V C -0.199 175.721 176.094 -0.291 0.000 1.023 13 V CA -0.362 61.750 62.300 -0.313 0.000 0.857 13 V CB 1.233 32.839 31.823 -0.362 0.000 0.985 13 V HN 0.751 nan 8.190 nan 0.000 0.443 14 Q N 1.533 121.164 119.800 -0.282 0.000 2.501 14 Q HA 0.499 4.839 4.340 0.000 0.000 0.288 14 Q C -0.257 175.629 176.000 -0.191 0.000 1.051 14 Q CA -0.912 54.624 55.803 -0.446 0.000 0.788 14 Q CB 2.547 30.645 28.738 -1.068 0.000 1.469 14 Q HN 0.839 nan 8.270 nan 0.000 0.416 15 T N -2.103 112.365 114.554 -0.143 0.000 2.856 15 T HA 0.055 4.405 4.350 0.000 0.000 0.306 15 T C 1.021 175.768 174.700 0.078 0.000 1.062 15 T CA 0.090 62.190 62.100 -0.000 0.000 1.083 15 T CB 0.726 69.587 68.868 -0.011 0.000 0.984 15 T HN 0.562 nan 8.240 nan 0.000 0.542 16 T N 1.772 116.414 114.554 0.148 0.000 2.665 16 T HA -0.180 4.170 4.350 0.000 0.000 0.268 16 T C 1.996 176.773 174.700 0.129 0.000 1.035 16 T CA 1.946 64.155 62.100 0.182 0.000 1.151 16 T CB -0.726 68.213 68.868 0.119 0.000 0.862 16 T HN 0.829 nan 8.240 nan 0.000 0.438 17 N N 0.882 119.620 118.700 0.064 0.000 2.094 17 N HA -0.152 4.588 4.740 0.000 0.000 0.191 17 N C 1.778 177.296 175.510 0.013 0.000 1.023 17 N CA 1.691 54.761 53.050 0.034 0.000 0.857 17 N CB -0.110 38.385 38.487 0.013 0.000 1.013 17 N HN 0.513 nan 8.380 nan 0.000 0.426 18 E N -1.339 118.835 120.200 -0.043 0.000 2.072 18 E HA -0.124 4.226 4.350 0.000 0.000 0.191 18 E C 1.623 178.154 176.600 -0.115 0.000 0.985 18 E CA 0.950 57.273 56.400 -0.128 0.000 0.801 18 E CB -0.179 29.370 29.700 -0.252 0.000 0.750 18 E HN 0.384 nan 8.360 nan 0.000 0.452 19 F N 1.448 121.394 119.950 -0.007 0.000 2.171 19 F HA -0.168 4.359 4.527 0.000 0.000 0.300 19 F C 2.206 178.012 175.800 0.010 0.000 1.090 19 F CA 0.867 58.870 58.000 0.004 0.000 1.293 19 F CB -0.411 38.590 39.000 0.001 0.000 1.013 19 F HN 0.016 nan 8.300 nan 0.000 0.486 20 N N 0.160 118.970 118.700 0.183 0.000 2.084 20 N HA -0.129 4.611 4.740 0.000 0.000 0.190 20 N C 2.062 177.614 175.510 0.070 0.000 1.030 20 N CA 1.127 54.239 53.050 0.104 0.000 0.849 20 N CB -0.196 38.334 38.487 0.072 0.000 1.012 20 N HN 0.270 nan 8.380 nan 0.000 0.423 21 R N 0.277 120.805 120.500 0.047 0.000 2.061 21 R HA -0.023 4.317 4.340 0.000 0.000 0.230 21 R C 0.746 177.064 176.300 0.029 0.000 1.140 21 R CA 1.368 57.483 56.100 0.025 0.000 0.940 21 R CB 0.003 30.305 30.300 0.002 0.000 0.839 21 R HN 0.213 nan 8.270 nan 0.000 0.429 22 D N -1.154 119.261 120.400 0.024 0.000 2.407 22 D HA 0.168 4.809 4.640 0.000 0.000 0.208 22 D C 0.969 177.305 176.300 0.060 0.000 1.083 22 D CA 0.751 54.762 54.000 0.018 0.000 0.844 22 D CB 0.791 41.575 40.800 -0.028 0.000 0.967 22 D HN 0.355 nan 8.370 nan 0.000 0.506 23 G N 1.038 109.914 108.800 0.127 0.000 2.569 23 G HA2 -0.305 3.655 3.960 0.000 0.000 0.259 23 G HA3 -0.305 3.655 3.960 0.000 0.000 0.259 23 G C 0.016 175.093 174.900 0.294 0.000 1.263 23 G CA -0.106 45.133 45.100 0.232 0.000 0.928 23 G HN 0.456 nan 8.290 nan 0.000 0.572 24 C N 2.897 122.390 119.300 0.322 0.000 2.307 24 C HA 0.692 5.152 4.460 0.000 0.000 0.340 24 C C 0.150 175.189 174.990 0.082 0.000 1.275 24 C CA -0.808 58.375 59.018 0.275 0.000 1.811 24 C CB 0.919 28.862 27.740 0.338 0.000 2.372 24 C HN 0.637 nan 8.230 nan 0.000 0.531 25 P HA -0.090 nan 4.420 nan 0.000 0.222 25 P C 0.545 177.842 177.300 -0.006 0.000 1.147 25 P CA 1.635 64.733 63.100 -0.003 0.000 0.790 25 P CB 0.179 31.864 31.700 -0.025 0.000 0.780 26 N N -1.085 117.616 118.700 0.001 0.000 2.368 26 N HA -0.005 4.735 4.740 0.000 0.000 0.178 26 N C 1.229 176.673 175.510 -0.110 0.000 1.021 26 N CA 0.725 53.767 53.050 -0.014 0.000 0.875 26 N CB -0.194 38.325 38.487 0.053 0.000 1.020 26 N HN 0.090 nan 8.380 nan 0.000 0.433 27 C N -0.026 119.137 119.300 -0.229 0.000 3.038 27 C HA 0.254 4.714 4.460 0.000 0.000 0.279 27 C C 2.218 176.772 174.990 -0.727 0.000 1.276 27 C CA -0.631 58.048 59.018 -0.565 0.000 1.697 27 C CB -0.381 26.786 27.740 -0.956 0.000 2.032 27 C HN 0.359 nan 8.230 nan 0.000 0.636 28 Q N 2.280 121.877 119.800 -0.339 0.000 2.152 28 Q HA -0.087 4.253 4.340 0.000 0.000 0.206 28 Q C 2.218 178.158 176.000 -0.101 0.000 0.985 28 Q CA 2.376 58.095 55.803 -0.141 0.000 0.863 28 Q CB -0.675 28.061 28.738 -0.004 0.000 0.904 28 Q HN 0.613 nan 8.270 nan 0.000 0.422 29 G N 0.020 108.751 108.800 -0.115 0.000 2.440 29 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 29 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 29 G C 1.411 176.275 174.900 -0.060 0.000 1.154 29 G CA 1.025 46.086 45.100 -0.065 0.000 0.767 29 G HN 0.431 nan 8.290 nan 0.000 0.552 30 I N -0.071 120.415 120.570 -0.140 0.000 2.202 30 I HA -0.073 4.097 4.170 0.000 0.000 0.242 30 I C 2.381 178.541 176.117 0.072 0.000 1.091 30 I CA 0.639 61.888 61.300 -0.084 0.000 1.368 30 I CB -0.255 37.644 38.000 -0.169 0.000 1.058 30 I HN 0.007 nan 8.210 nan 0.000 0.410 31 F N 1.169 121.112 119.950 -0.013 0.000 2.171 31 F HA -0.198 4.329 4.527 0.000 0.000 0.300 31 F C 2.587 178.378 175.800 -0.014 0.000 1.090 31 F CA 1.398 59.386 58.000 -0.020 0.000 1.293 31 F CB -1.169 37.821 39.000 -0.017 0.000 1.013 31 F HN 0.115 nan 8.300 nan 0.000 0.486 32 E N 0.598 120.900 120.200 0.170 0.000 2.051 32 E HA -0.221 4.129 4.350 0.000 0.000 0.192 32 E C 2.158 178.796 176.600 0.064 0.000 0.991 32 E CA 1.628 58.083 56.400 0.092 0.000 0.799 32 E CB -0.342 29.392 29.700 0.056 0.000 0.748 32 E HN 0.452 nan 8.360 nan 0.000 0.449 33 E N -0.827 119.406 120.200 0.055 0.000 2.106 33 E HA -0.140 4.210 4.350 0.000 0.000 0.192 33 E C 1.756 178.382 176.600 0.043 0.000 0.984 33 E CA 0.871 57.293 56.400 0.038 0.000 0.806 33 E CB -0.179 29.536 29.700 0.025 0.000 0.750 33 E HN 0.349 nan 8.360 nan 0.000 0.458 34 A N 0.168 123.028 122.820 0.066 0.000 2.119 34 A HA 0.091 4.411 4.320 0.000 0.000 0.217 34 A C 1.699 179.302 177.584 0.031 0.000 1.153 34 A CA 1.089 53.158 52.037 0.053 0.000 0.692 34 A CB -0.532 18.516 19.000 0.081 0.000 0.799 34 A HN 0.429 nan 8.150 nan 0.000 0.458 35 G N -0.932 107.890 108.800 0.037 0.000 2.198 35 G HA2 -0.064 3.896 3.960 0.000 0.000 0.257 35 G HA3 -0.064 3.896 3.960 0.000 0.000 0.257 35 G C 0.197 175.095 174.900 -0.003 0.000 1.042 35 G CA 0.680 45.791 45.100 0.017 0.000 0.791 35 G HN 1.792 nan 8.290 nan 0.000 0.502 36 V N -2.413 117.496 119.914 -0.008 0.000 2.864 36 V HA 0.958 5.078 4.120 0.000 0.000 0.314 36 V C 0.572 176.611 176.094 -0.092 0.000 1.073 36 V CA -0.262 61.992 62.300 -0.076 0.000 0.956 36 V CB 1.768 33.499 31.823 -0.152 0.000 1.023 36 V HN 1.409 nan 8.190 nan 0.000 0.435 37 S N 1.425 117.048 115.700 -0.129 0.000 2.592 37 S HA 0.241 4.711 4.470 0.000 0.000 0.271 37 S C 0.982 175.433 174.600 -0.248 0.000 1.326 37 S CA 0.379 58.508 58.200 -0.117 0.000 1.024 37 S CB 1.027 64.173 63.200 -0.089 0.000 0.921 37 S HN 0.911 nan 8.310 nan 0.000 0.527 38 T N 2.518 116.989 114.554 -0.138 0.000 2.746 38 T HA -0.101 4.249 4.350 0.000 0.000 0.267 38 T C 1.900 176.415 174.700 -0.308 0.000 1.039 38 T CA 1.291 63.283 62.100 -0.181 0.000 1.142 38 T CB -0.335 68.611 68.868 0.131 0.000 0.866 38 T HN 0.485 nan 8.240 nan 0.000 0.444 39 M N 1.716 121.199 119.600 -0.196 0.000 2.108 39 M HA -0.121 4.359 4.480 0.000 0.000 0.261 39 M C 2.338 178.498 176.300 -0.233 0.000 1.066 39 M CA 1.546 56.727 55.300 -0.198 0.000 1.107 39 M CB -1.063 31.480 32.600 -0.095 0.000 1.356 39 M HN 0.550 nan 8.290 nan 0.000 0.406 40 E N -1.596 118.465 120.200 -0.232 0.000 2.482 40 E HA -0.098 4.252 4.350 0.000 0.000 0.196 40 E C 1.396 177.827 176.600 -0.281 0.000 1.047 40 E CA 0.792 57.064 56.400 -0.214 0.000 0.869 40 E CB -0.352 29.244 29.700 -0.173 0.000 0.836 40 E HN 0.437 nan 8.360 nan 0.000 0.520 41 C N 1.541 120.584 119.300 -0.428 0.000 2.791 41 C HA 0.187 4.647 4.460 0.000 0.000 0.270 41 C C 1.034 175.830 174.990 -0.324 0.000 1.257 41 C CA 0.181 58.914 59.018 -0.474 0.000 1.699 41 C CB -1.155 25.956 27.740 -1.047 0.000 1.904 41 C HN 0.491 nan 8.230 nan 0.000 0.603 42 T N -2.046 112.301 114.554 -0.345 0.000 2.940 42 T HA 0.601 4.951 4.350 0.000 0.000 0.288 42 T C -0.575 174.019 174.700 -0.177 0.000 1.033 42 T CA -0.337 61.549 62.100 -0.357 0.000 1.033 42 T CB 1.937 70.385 68.868 -0.700 0.000 1.079 42 T HN 0.070 nan 8.240 nan 0.000 0.496 43 S N 1.277 116.926 115.700 -0.085 0.000 2.521 43 S HA 0.578 5.048 4.470 0.000 0.000 0.295 43 S C -2.137 172.554 174.600 0.152 0.000 1.098 43 S CA -1.904 56.315 58.200 0.032 0.000 0.999 43 S CB 1.828 65.073 63.200 0.075 0.000 1.034 43 S HN 0.637 nan 8.310 nan 0.000 0.483 44 P HA 0.101 nan 4.420 nan 0.000 0.245 44 P C 0.025 177.433 177.300 0.180 0.000 1.212 44 P CA 0.203 63.423 63.100 0.200 0.000 0.774 44 P CB 0.162 31.918 31.700 0.093 0.000 0.999 45 S N 0.384 116.193 115.700 0.182 0.000 2.594 45 S HA 0.627 5.097 4.470 0.000 0.000 0.322 45 S C -0.845 173.863 174.600 0.180 0.000 1.085 45 S CA -0.754 57.481 58.200 0.057 0.000 1.116 45 S CB -0.565 62.655 63.200 0.034 0.000 0.979 45 S HN 0.059 nan 8.310 nan 0.000 0.465 46 F N 1.516 121.489 119.950 0.038 0.000 2.686 46 F HA 0.832 5.359 4.527 0.000 0.000 0.311 46 F C -0.943 174.886 175.800 0.047 0.000 1.128 46 F CA -0.885 57.144 58.000 0.049 0.000 0.946 46 F CB 1.138 40.175 39.000 0.063 0.000 1.336 46 F HN 0.374 nan 8.300 nan 0.000 0.457 47 E N 0.712 121.056 120.200 0.240 0.000 2.366 47 E HA 0.506 4.857 4.350 0.000 0.000 0.278 47 E C -0.533 176.181 176.600 0.190 0.000 0.923 47 E CA -0.382 56.096 56.400 0.131 0.000 0.761 47 E CB 2.012 31.744 29.700 0.053 0.000 1.231 47 E HN 1.692 nan 8.360 nan 0.000 0.443 48 G N 3.776 112.669 108.800 0.154 0.000 2.898 48 G HA2 -0.165 3.795 3.960 0.000 0.000 0.267 48 G HA3 -0.165 3.795 3.960 0.000 0.000 0.267 48 G C -0.327 174.677 174.900 0.172 0.000 1.061 48 G CA 0.126 45.311 45.100 0.141 0.000 1.230 48 G HN 0.339 nan 8.290 nan 0.000 0.569 49 L N 0.450 121.772 121.223 0.166 0.000 2.410 49 L HA 0.431 4.771 4.340 0.000 0.000 0.273 49 L C 0.631 177.583 176.870 0.137 0.000 1.152 49 L CA -0.463 54.477 54.840 0.167 0.000 0.855 49 L CB 1.230 43.381 42.059 0.152 0.000 1.129 49 L HN 0.190 nan 8.230 nan 0.000 0.463 50 V N 2.564 122.568 119.914 0.151 0.000 2.376 50 V HA 0.322 4.442 4.120 0.000 0.000 0.287 50 V C 0.612 176.795 176.094 0.150 0.000 1.015 50 V CA -0.630 61.756 62.300 0.144 0.000 0.834 50 V CB 1.517 33.436 31.823 0.160 0.000 1.001 50 V HN 0.878 nan 8.190 nan 0.000 0.428 51 G N 4.748 113.612 108.800 0.107 0.000 2.519 51 G HA2 0.404 4.364 3.960 0.000 0.000 0.306 51 G HA3 0.404 4.364 3.960 0.000 0.000 0.306 51 G C -0.275 174.678 174.900 0.089 0.000 0.965 51 G CA -0.320 44.836 45.100 0.093 0.000 1.291 51 G HN 0.545 nan 8.290 nan 0.000 0.450 52 M N 3.612 123.290 119.600 0.130 0.000 2.077 52 M HA 0.349 4.829 4.480 0.000 0.000 0.348 52 M C 0.607 176.935 176.300 0.047 0.000 1.252 52 M CA -1.201 54.142 55.300 0.071 0.000 1.096 52 M CB 0.125 32.748 32.600 0.039 0.000 1.568 52 M HN 0.317 nan 8.290 nan 0.000 0.456 53 C N 2.788 122.093 119.300 0.009 0.000 2.487 53 C HA 0.266 4.726 4.460 0.000 0.000 0.311 53 C C 0.603 175.578 174.990 -0.025 0.000 1.367 53 C CA -0.067 58.951 59.018 0.000 0.000 1.865 53 C CB -0.108 27.632 27.740 0.000 0.000 2.277 53 C HN 0.673 nan 8.230 nan 0.000 0.521 54 K N 0.816 121.187 120.400 -0.049 0.000 2.687 54 K HA 0.213 4.533 4.320 0.000 0.000 0.197 54 K C -2.419 174.108 176.600 -0.121 0.000 1.049 54 K CA -1.193 55.048 56.287 -0.076 0.000 1.030 54 K CB 1.428 33.886 32.500 -0.071 0.000 1.261 54 K HN 0.050 nan 8.250 nan 0.000 0.565 55 P HA -0.200 nan 4.420 nan 0.000 0.216 55 P C 1.433 178.584 177.300 -0.249 0.000 1.150 55 P CA 1.381 64.365 63.100 -0.194 0.000 0.837 55 P CB 0.081 31.671 31.700 -0.183 0.000 0.786 56 T N -3.724 110.688 114.554 -0.236 0.000 3.035 56 T HA -0.008 4.342 4.350 0.000 0.000 0.268 56 T C 1.504 176.034 174.700 -0.283 0.000 1.109 56 T CA 0.905 62.836 62.100 -0.281 0.000 1.119 56 T CB -0.389 68.343 68.868 -0.228 0.000 0.900 56 T HN 0.048 nan 8.240 nan 0.000 0.503 57 K N 0.872 121.124 120.400 -0.246 0.000 2.399 57 K HA 0.279 4.599 4.320 0.000 0.000 0.196 57 K C 1.175 177.595 176.600 -0.301 0.000 1.117 57 K CA 0.094 56.231 56.287 -0.249 0.000 0.965 57 K CB 0.303 32.711 32.500 -0.153 0.000 0.983 57 K HN 0.374 nan 8.250 nan 0.000 0.531 58 S N 0.475 116.023 115.700 -0.255 0.000 2.533 58 S HA 0.011 4.481 4.470 0.000 0.000 0.282 58 S C 0.672 175.056 174.600 -0.361 0.000 1.304 58 S CA -0.396 57.673 58.200 -0.217 0.000 1.063 58 S CB 0.216 63.324 63.200 -0.154 0.000 0.881 58 S HN 0.264 nan 8.310 nan 0.000 0.493 59 W N 3.667 124.713 121.300 -0.423 0.000 2.418 59 W HA -0.021 4.639 4.660 -0.000 0.000 0.292 59 W C 2.241 178.224 176.519 -0.894 0.000 1.213 59 W CA 0.550 57.406 57.345 -0.815 0.000 1.283 59 W CB -0.550 28.311 29.460 -0.998 0.000 1.119 59 W HN 0.607 nan 8.180 nan 0.000 0.542 60 V N 0.730 120.520 119.914 -0.206 0.000 2.287 60 V HA -0.362 3.758 4.120 0.000 0.000 0.248 60 V C 2.347 178.418 176.094 -0.038 0.000 1.053 60 V CA 2.140 64.447 62.300 0.011 0.000 1.027 60 V CB -1.609 30.253 31.823 0.065 0.000 0.646 60 V HN 0.235 nan 8.190 nan 0.000 0.447 61 A N -0.396 122.336 122.820 -0.147 0.000 1.902 61 A HA -0.275 4.045 4.320 0.000 0.000 0.217 61 A C 2.357 179.837 177.584 -0.173 0.000 1.181 61 A CA 2.223 54.148 52.037 -0.186 0.000 0.623 61 A CB -0.509 18.348 19.000 -0.238 0.000 0.818 61 A HN 0.543 nan 8.150 nan 0.000 0.443 62 K N -1.269 118.968 120.400 -0.271 0.000 2.009 62 K HA -0.197 4.123 4.320 0.000 0.000 0.210 62 K C 1.829 178.419 176.600 -0.017 0.000 1.049 62 K CA 1.752 57.888 56.287 -0.252 0.000 0.929 62 K CB -0.290 31.903 32.500 -0.511 0.000 0.714 62 K HN 0.649 nan 8.250 nan 0.000 0.440 63 W N 0.898 122.228 121.300 0.050 0.000 2.425 63 W HA -0.061 4.599 4.660 0.000 0.000 0.277 63 W C 1.613 178.148 176.519 0.026 0.000 1.231 63 W CA 0.580 57.962 57.345 0.061 0.000 1.248 63 W CB -0.474 29.042 29.460 0.093 0.000 1.117 63 W HN 0.116 nan 8.180 nan 0.000 0.568 64 L N 0.489 121.829 121.223 0.195 0.000 2.592 64 L HA 0.064 4.404 4.340 0.000 0.000 0.227 64 L C 0.922 177.824 176.870 0.053 0.000 1.127 64 L CA 0.170 55.075 54.840 0.109 0.000 0.884 64 L CB -0.617 41.484 42.059 0.070 0.000 1.065 64 L HN -0.209 nan 8.230 nan 0.000 0.457 65 S N -0.208 115.518 115.700 0.043 0.000 3.682 65 S HA -0.128 4.342 4.470 0.000 0.000 0.354 65 S C 0.839 175.426 174.600 -0.022 0.000 1.034 65 S CA 0.736 58.952 58.200 0.025 0.000 1.084 65 S CB -1.542 61.691 63.200 0.055 0.000 0.903 65 S HN 0.472 nan 8.310 nan 0.000 0.470 66 V N -1.409 118.433 119.914 -0.121 0.000 3.427 66 V HA 0.192 4.312 4.120 0.000 0.000 0.305 66 V C 1.628 177.578 176.094 -0.239 0.000 1.412 66 V CA 0.642 62.785 62.300 -0.262 0.000 1.086 66 V CB 0.391 31.809 31.823 -0.674 0.000 0.964 66 V HN 0.500 nan 8.190 nan 0.000 0.439 67 D N -0.137 120.158 120.400 -0.175 0.000 2.264 67 D HA -0.212 4.428 4.640 0.000 0.000 0.208 67 D C 1.468 177.561 176.300 -0.344 0.000 0.966 67 D CA 1.450 55.297 54.000 -0.255 0.000 0.864 67 D CB -0.596 40.036 40.800 -0.280 0.000 0.933 67 D HN 0.661 nan 8.370 nan 0.000 0.499 68 H N -0.454 118.544 119.070 -0.120 0.000 2.542 68 H HA 0.357 4.913 4.556 0.000 0.000 0.283 68 H C 0.081 175.370 175.328 -0.065 0.000 1.059 68 H CA -0.176 55.818 56.048 -0.091 0.000 1.162 68 H CB 0.738 30.448 29.762 -0.085 0.000 1.539 68 H HN 0.009 nan 8.280 nan 0.000 0.543 69 S N 0.946 116.642 115.700 -0.007 0.000 2.747 69 S HA 0.370 4.840 4.470 0.000 0.000 0.300 69 S C 0.608 175.229 174.600 0.034 0.000 1.121 69 S CA -0.847 57.374 58.200 0.036 0.000 0.995 69 S CB 1.744 64.986 63.200 0.070 0.000 1.113 69 S HN 0.317 nan 8.310 nan 0.000 0.547 70 I N 0.162 120.803 120.570 0.117 0.000 2.779 70 I HA 0.619 4.789 4.170 0.000 0.000 0.285 70 I C 0.442 176.653 176.117 0.156 0.000 1.134 70 I CA -0.922 60.435 61.300 0.096 0.000 1.398 70 I CB 0.130 38.173 38.000 0.071 0.000 1.404 70 I HN 0.575 nan 8.210 nan 0.000 0.587 71 A N 3.866 126.736 122.820 0.083 0.000 2.531 71 A HA 0.573 4.893 4.320 0.000 0.000 0.236 71 A C 0.611 178.282 177.584 0.146 0.000 1.062 71 A CA 0.710 52.807 52.037 0.101 0.000 0.760 71 A CB -0.845 18.176 19.000 0.035 0.000 0.995 71 A HN 1.511 nan 8.150 nan 0.000 0.501 72 G N 0.145 109.067 108.800 0.203 0.000 2.333 72 G HA2 0.462 4.422 3.960 0.000 0.000 0.288 72 G HA3 0.462 4.422 3.960 0.000 0.000 0.288 72 G C -1.006 173.962 174.900 0.113 0.000 1.286 72 G CA -0.258 44.892 45.100 0.083 0.000 0.865 72 G HN 1.147 nan 8.290 nan 0.000 0.506 73 M N 0.702 120.252 119.600 -0.082 0.000 2.144 73 M HA 0.771 5.251 4.480 0.000 0.000 0.356 73 M C -1.397 174.766 176.300 -0.229 0.000 1.217 73 M CA -0.505 54.767 55.300 -0.047 0.000 1.087 73 M CB 0.294 32.857 32.600 -0.062 0.000 1.609 73 M HN 0.478 nan 8.290 nan 0.000 0.467 74 Y N 2.349 122.650 120.300 0.001 0.000 2.630 74 Y HA 0.841 5.391 4.550 0.000 0.000 0.337 74 Y C -0.240 175.674 175.900 0.023 0.000 1.051 74 Y CA -1.130 56.972 58.100 0.003 0.000 1.121 74 Y CB 1.875 40.349 38.460 0.023 0.000 1.299 74 Y HN 0.722 nan 8.280 nan 0.000 0.498 75 A N 1.053 123.982 122.820 0.183 0.000 2.342 75 A HA 0.552 4.872 4.320 0.000 0.000 0.323 75 A C 0.135 177.835 177.584 0.194 0.000 1.125 75 A CA -0.555 51.591 52.037 0.182 0.000 0.785 75 A CB 0.495 19.584 19.000 0.147 0.000 1.221 75 A HN 0.885 nan 8.150 nan 0.000 0.463 76 I N 0.421 121.100 120.570 0.181 0.000 2.286 76 I HA -0.019 4.151 4.170 0.000 0.000 0.245 76 I C 1.248 177.447 176.117 0.137 0.000 1.104 76 I CA 1.249 62.638 61.300 0.148 0.000 1.397 76 I CB 0.164 38.240 38.000 0.127 0.000 1.072 76 I HN 0.628 nan 8.210 nan 0.000 0.417 77 K N 1.412 121.902 120.400 0.150 0.000 2.323 77 K HA 0.520 4.840 4.320 0.000 0.000 0.259 77 K C -1.475 175.233 176.600 0.181 0.000 0.947 77 K CA -0.383 55.986 56.287 0.136 0.000 0.819 77 K CB 1.843 34.404 32.500 0.103 0.000 1.109 77 K HN -0.200 nan 8.250 nan 0.000 0.429 78 V N 4.052 124.062 119.914 0.160 0.000 2.407 78 V HA 0.209 4.329 4.120 0.000 0.000 0.291 78 V C -0.494 175.681 176.094 0.135 0.000 1.018 78 V CA -1.035 61.372 62.300 0.177 0.000 0.842 78 V CB 1.438 33.351 31.823 0.150 0.000 0.996 78 V HN 0.844 nan 8.190 nan 0.000 0.426 79 D N 3.342 123.819 120.400 0.129 0.000 2.341 79 D HA 0.594 5.234 4.640 0.000 0.000 0.245 79 D C 0.575 176.921 176.300 0.078 0.000 1.106 79 D CA 1.220 55.273 54.000 0.088 0.000 0.905 79 D CB 1.906 42.748 40.800 0.069 0.000 1.202 79 D HN 1.006 nan 8.370 nan 0.000 0.426 80 G N 0.922 109.759 108.800 0.063 0.000 2.440 80 G HA2 -0.074 3.886 3.960 0.000 0.000 0.684 80 G HA3 -0.074 3.886 3.960 0.000 0.000 0.684 80 G C -0.972 173.963 174.900 0.058 0.000 1.309 80 G CA -1.007 44.121 45.100 0.047 0.000 0.931 80 G HN 0.513 nan 8.290 nan 0.000 0.612 81 R N -0.103 120.419 120.500 0.036 0.000 2.343 81 R HA 0.574 4.914 4.340 0.000 0.000 0.320 81 R C -0.039 176.264 176.300 0.005 0.000 0.956 81 R CA -0.907 55.219 56.100 0.043 0.000 0.836 81 R CB 1.077 31.395 30.300 0.029 0.000 1.151 81 R HN 0.601 nan 8.270 nan 0.000 0.450 82 L N 6.545 127.771 121.223 0.005 0.000 2.453 82 L HA 0.266 4.606 4.340 0.000 0.000 0.272 82 L C -2.077 174.731 176.870 -0.104 0.000 1.182 82 L CA -1.388 53.395 54.840 -0.094 0.000 0.858 82 L CB 0.445 42.365 42.059 -0.230 0.000 1.120 82 L HN 0.558 nan 8.230 nan 0.000 0.474 83 P HA 0.045 nan 4.420 nan 0.000 0.266 83 P C -0.021 177.228 177.300 -0.085 0.000 1.195 83 P CA 0.229 63.270 63.100 -0.099 0.000 0.768 83 P CB 0.619 32.244 31.700 -0.124 0.000 0.838 84 A N 4.001 126.789 122.820 -0.052 0.000 1.940 84 A HA -0.218 4.102 4.320 0.000 0.000 0.219 84 A C 1.738 179.302 177.584 -0.033 0.000 1.176 84 A CA 1.504 53.521 52.037 -0.034 0.000 0.631 84 A CB -0.846 18.145 19.000 -0.016 0.000 0.814 84 A HN 0.667 nan 8.150 nan 0.000 0.446 85 E N 0.205 120.384 120.200 -0.034 0.000 2.338 85 E HA -0.075 4.275 4.350 0.000 0.000 0.197 85 E C 1.764 178.357 176.600 -0.012 0.000 1.007 85 E CA 1.278 57.666 56.400 -0.019 0.000 0.849 85 E CB -0.752 28.938 29.700 -0.016 0.000 0.774 85 E HN 0.431 nan 8.360 nan 0.000 0.506 86 V N 1.272 121.167 119.914 -0.031 0.000 2.379 86 V HA -0.148 3.972 4.120 0.000 0.000 0.243 86 V C 2.619 178.674 176.094 -0.066 0.000 1.035 86 V CA 0.972 63.263 62.300 -0.015 0.000 1.035 86 V CB -0.353 31.466 31.823 -0.007 0.000 0.673 86 V HN 0.055 nan 8.190 nan 0.000 0.457 87 V N 1.796 121.634 119.914 -0.126 0.000 2.324 87 V HA -0.320 3.800 4.120 0.000 0.000 0.250 87 V C 2.580 178.671 176.094 -0.004 0.000 1.060 87 V CA 2.493 64.724 62.300 -0.114 0.000 1.042 87 V CB -0.987 30.791 31.823 -0.075 0.000 0.650 87 V HN 0.886 nan 8.190 nan 0.000 0.450 88 E N 0.262 120.462 120.200 0.000 0.000 2.338 88 E HA -0.165 4.185 4.350 0.000 0.000 0.197 88 E C 1.895 178.509 176.600 0.023 0.000 1.007 88 E CA 1.179 57.590 56.400 0.017 0.000 0.849 88 E CB -0.306 29.401 29.700 0.011 0.000 0.774 88 E HN 0.595 nan 8.360 nan 0.000 0.506 89 L N 0.266 121.503 121.223 0.022 0.000 2.477 89 L HA 0.191 4.531 4.340 0.000 0.000 0.220 89 L C 0.686 177.587 176.870 0.051 0.000 1.106 89 L CA 0.113 54.972 54.840 0.031 0.000 0.851 89 L CB 0.242 42.317 42.059 0.027 0.000 0.994 89 L HN 0.121 nan 8.230 nan 0.000 0.462 90 L N 1.245 122.508 121.223 0.068 0.000 2.384 90 L HA 0.280 4.620 4.340 0.000 0.000 0.261 90 L C -1.466 175.495 176.870 0.152 0.000 1.024 90 L CA -1.268 53.645 54.840 0.122 0.000 0.899 90 L CB 1.294 43.433 42.059 0.133 0.000 1.243 90 L HN -0.193 nan 8.230 nan 0.000 0.449 91 P HA -0.181 nan 4.420 nan 0.000 0.219 91 P C 1.021 178.304 177.300 -0.027 0.000 1.146 91 P CA 1.365 64.474 63.100 0.015 0.000 0.808 91 P CB 0.156 31.814 31.700 -0.071 0.000 0.779 92 H N -2.422 116.694 119.070 0.077 0.000 2.551 92 H HA -0.009 4.547 4.556 0.000 0.000 0.266 92 H C 0.487 175.870 175.328 0.091 0.000 0.977 92 H CA -0.129 55.957 56.048 0.063 0.000 1.163 92 H CB -0.421 29.364 29.762 0.038 0.000 1.381 92 H HN 0.179 nan 8.280 nan 0.000 0.581 93 Y N 2.910 123.280 120.300 0.117 0.000 2.632 93 Y HA 0.062 4.612 4.550 -0.000 0.000 0.329 93 Y C -0.374 175.568 175.900 0.070 0.000 1.174 93 Y CA -0.017 58.136 58.100 0.089 0.000 1.469 93 Y CB 0.219 38.725 38.460 0.077 0.000 1.242 93 Y HN -0.135 nan 8.280 nan 0.000 0.540 94 K N 8.133 128.133 120.400 -0.667 0.000 2.471 94 K HA 0.390 4.710 4.320 0.000 0.000 0.252 94 K C -2.730 173.377 176.600 -0.821 0.000 0.938 94 K CA -1.991 53.922 56.287 -0.624 0.000 0.796 94 K CB 1.786 34.151 32.500 -0.225 0.000 1.161 94 K HN 0.423 nan 8.250 nan 0.000 0.425 95 P HA 0.077 nan 4.420 nan 0.000 0.268 95 P C -0.363 176.878 177.300 -0.098 0.000 1.205 95 P CA -0.206 62.703 63.100 -0.320 0.000 0.771 95 P CB 0.593 32.238 31.700 -0.092 0.000 0.858 96 R N 1.753 122.277 120.500 0.039 0.000 2.356 96 R HA 0.026 4.366 4.340 0.000 0.000 0.234 96 R C 0.422 176.769 176.300 0.078 0.000 0.929 96 R CA 0.353 56.496 56.100 0.072 0.000 1.084 96 R CB -0.087 30.291 30.300 0.128 0.000 1.105 96 R HN 0.554 nan 8.270 nan 0.000 0.515 97 D N -0.893 119.546 120.400 0.064 0.000 2.369 97 D HA 0.069 4.709 4.640 0.000 0.000 0.211 97 D C 1.227 177.550 176.300 0.038 0.000 1.077 97 D CA 0.667 54.703 54.000 0.061 0.000 0.842 97 D CB 0.535 41.374 40.800 0.066 0.000 0.947 97 D HN 0.191 nan 8.370 nan 0.000 0.509 98 G N 0.315 109.127 108.800 0.021 0.000 2.238 98 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 98 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 98 G C 0.498 175.396 174.900 -0.003 0.000 0.996 98 G CA 0.338 45.442 45.100 0.007 0.000 0.632 98 G HN 0.802 nan 8.290 nan 0.000 0.503 99 S N -0.175 115.525 115.700 0.001 0.000 2.661 99 S HA 0.550 5.020 4.470 0.000 0.000 0.265 99 S C 1.741 176.329 174.600 -0.019 0.000 1.225 99 S CA 1.051 59.251 58.200 -0.000 0.000 0.986 99 S CB 1.249 64.459 63.200 0.017 0.000 1.008 99 S HN 2.283 nan 8.310 nan 0.000 0.565 100 G N 0.137 108.931 108.800 -0.011 0.000 2.187 100 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 100 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 100 G C 0.404 175.288 174.900 -0.027 0.000 1.000 100 G CA 0.478 45.566 45.100 -0.021 0.000 0.718 100 G HN 0.975 nan 8.290 nan 0.000 0.519 286 T N 0.693 115.252 114.554 0.008 0.000 3.060 286 T HA 0.691 5.041 4.350 0.000 0.000 0.367 286 T C -0.460 174.246 174.700 0.011 0.000 1.229 286 T CA -0.201 61.877 62.100 -0.038 0.000 1.104 286 T CB -0.375 68.538 68.868 0.075 0.000 1.083 286 T HN 0.504 nan 8.240 nan 0.000 0.524 287 I N 2.957 123.468 120.570 -0.098 0.000 2.433 287 I HA 0.528 4.698 4.170 0.000 0.000 0.292 287 I C -1.007 175.062 176.117 -0.081 0.000 1.001 287 I CA -1.001 60.335 61.300 0.059 0.000 1.119 287 I CB 1.699 39.790 38.000 0.151 0.000 1.289 287 I HN 0.553 nan 8.210 nan 0.000 0.438 288 W N 4.282 125.628 121.300 0.078 0.000 2.475 288 W HA 0.591 5.251 4.660 -0.000 0.000 0.317 288 W C 0.526 177.060 176.519 0.025 0.000 1.046 288 W CA -0.793 56.580 57.345 0.047 0.000 1.215 288 W CB 1.613 31.085 29.460 0.020 0.000 1.335 288 W HN 0.465 nan 8.180 nan 0.000 0.471 289 G N 2.131 111.047 108.800 0.193 0.000 2.349 289 G HA2 0.472 4.432 3.960 0.000 0.000 0.281 289 G HA3 0.472 4.432 3.960 0.000 0.000 0.281 289 G C -1.137 173.717 174.900 -0.077 0.000 1.182 289 G CA -0.367 44.690 45.100 -0.072 0.000 0.899 289 G HN 0.327 nan 8.290 nan 0.000 0.455 290 V N 4.421 124.210 119.914 -0.208 0.000 2.448 290 V HA 0.402 4.523 4.120 0.000 0.000 0.295 290 V C 0.269 176.264 176.094 -0.164 0.000 1.025 290 V CA -1.270 60.962 62.300 -0.113 0.000 0.859 290 V CB 1.502 33.274 31.823 -0.084 0.000 0.988 290 V HN 0.665 nan 8.190 nan 0.000 0.431 291 R N 2.386 122.847 120.500 -0.064 0.000 2.590 291 R HA 0.418 4.758 4.340 0.000 0.000 0.274 291 R C -0.064 176.134 176.300 -0.169 0.000 1.061 291 R CA 0.139 56.224 56.100 -0.027 0.000 1.081 291 R CB 0.825 31.212 30.300 0.146 0.000 0.984 291 R HN 1.039 nan 8.270 nan 0.000 0.448 292 C N 0.348 119.463 119.300 -0.307 0.000 3.291 292 C HA 0.540 5.000 4.460 0.000 0.000 0.316 292 C C 0.013 174.647 174.990 -0.593 0.000 1.391 292 C CA -1.307 57.282 59.018 -0.715 0.000 1.394 292 C CB 1.587 29.081 27.740 -0.411 0.000 1.744 292 C HN 0.921 nan 8.230 nan 0.000 0.461 293 R N 1.487 121.602 120.500 -0.642 0.000 2.458 293 R HA 0.343 4.683 4.340 0.000 0.000 0.303 293 R C -2.363 173.897 176.300 -0.066 0.000 1.013 293 R CA -0.530 55.484 56.100 -0.144 0.000 1.026 293 R CB 0.237 30.500 30.300 -0.062 0.000 0.948 293 R HN 0.565 nan 8.270 nan 0.000 0.417 294 P HA 0.041 nan 4.420 nan 0.000 0.263 294 P C 0.184 177.488 177.300 0.006 0.000 1.195 294 P CA 0.877 63.986 63.100 0.014 0.000 0.762 294 P CB 1.012 32.736 31.700 0.040 0.000 0.799 295 G N 2.845 111.645 108.800 0.000 0.000 2.195 295 G HA2 -0.204 3.756 3.960 0.000 0.000 0.224 295 G HA3 -0.204 3.756 3.960 0.000 0.000 0.224 295 G C 0.885 175.778 174.900 -0.011 0.000 0.990 295 G CA -0.251 44.849 45.100 0.001 0.000 0.639 295 G HN 0.478 nan 8.290 nan 0.000 0.514 296 K N 0.263 120.644 120.400 -0.031 0.000 2.373 296 K HA 0.289 4.609 4.320 0.000 0.000 0.202 296 K C 1.704 178.276 176.600 -0.047 0.000 1.025 296 K CA 0.578 56.838 56.287 -0.044 0.000 1.115 296 K CB 0.569 33.026 32.500 -0.072 0.000 0.858 296 K HN 0.457 nan 8.250 nan 0.000 0.525 297 E N 1.374 121.554 120.200 -0.033 0.000 2.038 297 E HA -0.142 4.208 4.350 0.000 0.000 0.195 297 E C 1.630 178.231 176.600 0.003 0.000 1.000 297 E CA 1.502 57.888 56.400 -0.024 0.000 0.803 297 E CB -0.003 29.701 29.700 0.006 0.000 0.750 297 E HN 0.165 nan 8.360 nan 0.000 0.448 298 K N 0.485 120.896 120.400 0.018 0.000 2.057 298 K HA -0.162 4.158 4.320 0.000 0.000 0.206 298 K C 2.274 178.885 176.600 0.018 0.000 1.050 298 K CA 1.291 57.596 56.287 0.030 0.000 0.935 298 K CB -0.067 32.451 32.500 0.030 0.000 0.715 298 K HN 0.135 nan 8.250 nan 0.000 0.439 299 E N 1.174 121.375 120.200 0.002 0.000 2.085 299 E HA -0.198 4.152 4.350 0.000 0.000 0.194 299 E C 1.953 178.545 176.600 -0.013 0.000 0.994 299 E CA 0.961 57.357 56.400 -0.007 0.000 0.801 299 E CB 0.020 29.710 29.700 -0.016 0.000 0.743 299 E HN 0.217 nan 8.360 nan 0.000 0.453 300 L N 0.598 121.805 121.223 -0.026 0.000 2.056 300 L HA -0.190 4.150 4.340 0.000 0.000 0.207 300 L C 2.402 179.269 176.870 -0.005 0.000 1.078 300 L CA 0.395 55.211 54.840 -0.040 0.000 0.749 300 L CB -0.310 41.703 42.059 -0.076 0.000 0.901 300 L HN 0.282 nan 8.230 nan 0.000 0.433 301 I N -0.052 120.533 120.570 0.025 0.000 2.208 301 I HA -0.277 3.893 4.170 0.000 0.000 0.245 301 I C 2.668 178.825 176.117 0.066 0.000 1.097 301 I CA 1.535 62.876 61.300 0.068 0.000 1.363 301 I CB -1.229 36.826 38.000 0.092 0.000 1.051 301 I HN 0.292 nan 8.210 nan 0.000 0.413 302 R N 0.815 121.340 120.500 0.042 0.000 2.073 302 R HA -0.164 4.176 4.340 0.000 0.000 0.234 302 R C 2.306 178.625 176.300 0.031 0.000 1.134 302 R CA 1.330 57.449 56.100 0.032 0.000 0.952 302 R CB -0.289 30.021 30.300 0.017 0.000 0.850 302 R HN 0.398 nan 8.270 nan 0.000 0.433 303 K N 0.567 120.976 120.400 0.014 0.000 2.057 303 K HA -0.089 4.231 4.320 0.000 0.000 0.207 303 K C 2.165 178.774 176.600 0.014 0.000 1.049 303 K CA 1.150 57.437 56.287 0.000 0.000 0.931 303 K CB -0.109 32.371 32.500 -0.034 0.000 0.714 303 K HN 0.138 nan 8.250 nan 0.000 0.440 304 L N 0.623 121.862 121.223 0.026 0.000 2.109 304 L HA -0.143 4.197 4.340 0.000 0.000 0.207 304 L C 2.381 179.425 176.870 0.291 0.000 1.086 304 L CA 0.292 55.185 54.840 0.088 0.000 0.760 304 L CB -0.336 41.785 42.059 0.103 0.000 0.910 304 L HN 0.154 nan 8.230 nan 0.000 0.437 305 L N 0.524 121.868 121.223 0.202 0.000 2.042 305 L HA -0.242 4.098 4.340 0.000 0.000 0.210 305 L C 2.536 179.519 176.870 0.187 0.000 1.076 305 L CA 1.883 56.834 54.840 0.185 0.000 0.749 305 L CB -0.540 41.588 42.059 0.115 0.000 0.893 305 L HN 0.131 nan 8.230 nan 0.000 0.432 306 K N -0.472 120.010 120.400 0.137 0.000 2.057 306 K HA -0.247 4.073 4.320 0.000 0.000 0.206 306 K C 2.319 179.047 176.600 0.214 0.000 1.050 306 K CA 1.650 58.024 56.287 0.145 0.000 0.935 306 K CB -0.160 32.384 32.500 0.074 0.000 0.715 306 K HN 0.328 nan 8.250 nan 0.000 0.439 307 K N 0.853 121.361 120.400 0.180 0.000 2.026 307 K HA -0.238 4.082 4.320 0.000 0.000 0.208 307 K C 2.113 178.887 176.600 0.289 0.000 1.048 307 K CA 1.873 58.269 56.287 0.181 0.000 0.929 307 K CB -0.103 32.431 32.500 0.056 0.000 0.713 307 K HN -0.068 nan 8.250 nan 0.000 0.439 308 K N 0.456 121.095 120.400 0.399 0.000 2.057 308 K HA -0.176 4.144 4.320 0.000 0.000 0.207 308 K C 1.848 178.558 176.600 0.182 0.000 1.049 308 K CA 1.583 58.031 56.287 0.269 0.000 0.931 308 K CB -0.627 31.951 32.500 0.130 0.000 0.714 308 K HN 0.226 nan 8.250 nan 0.000 0.440 309 F N 1.441 121.440 119.950 0.082 0.000 2.126 309 F HA -0.202 4.326 4.527 0.000 0.000 0.299 309 F C 1.558 177.385 175.800 0.046 0.000 1.096 309 F CA 1.816 59.846 58.000 0.051 0.000 1.255 309 F CB -0.326 38.702 39.000 0.047 0.000 0.997 309 F HN 0.158 nan 8.300 nan 0.000 0.479 310 N N 0.649 119.418 118.700 0.115 0.000 2.244 310 N HA -0.114 4.626 4.740 0.000 0.000 0.183 310 N C 2.033 177.519 175.510 -0.041 0.000 1.016 310 N CA 1.341 54.397 53.050 0.009 0.000 0.866 310 N CB -0.499 38.051 38.487 0.105 0.000 0.980 310 N HN 0.367 nan 8.380 nan 0.000 0.430 311 L N 0.918 122.150 121.223 0.014 0.000 2.056 311 L HA -0.140 4.200 4.340 0.000 0.000 0.207 311 L C 1.616 178.457 176.870 -0.048 0.000 1.078 311 L CA 1.028 55.874 54.840 0.009 0.000 0.749 311 L CB -0.289 41.814 42.059 0.072 0.000 0.901 311 L HN -0.006 nan 8.230 nan 0.000 0.433 312 D N -0.094 120.251 120.400 -0.091 0.000 2.144 312 D HA -0.154 4.486 4.640 0.000 0.000 0.199 312 D C 2.333 178.534 176.300 -0.165 0.000 0.984 312 D CA 1.059 54.983 54.000 -0.125 0.000 0.834 312 D CB -0.102 40.611 40.800 -0.145 0.000 0.955 312 D HN 0.200 nan 8.370 nan 0.000 0.465 313 R N 0.175 120.525 120.500 -0.251 0.000 2.115 313 R HA 0.031 4.371 4.340 0.000 0.000 0.230 313 R C 2.033 178.261 176.300 -0.119 0.000 1.111 313 R CA 1.131 57.096 56.100 -0.226 0.000 0.976 313 R CB -0.014 30.101 30.300 -0.309 0.000 0.870 313 R HN 0.111 nan 8.270 nan 0.000 0.445 314 A N 0.438 123.204 122.820 -0.089 0.000 1.943 314 A HA 0.123 4.443 4.320 0.000 0.000 0.213 314 A C 1.151 178.712 177.584 -0.038 0.000 1.181 314 A CA 0.204 52.211 52.037 -0.050 0.000 0.653 314 A CB 0.058 19.040 19.000 -0.030 0.000 0.833 314 A HN 0.076 nan 8.150 nan 0.000 0.451 315 M N -0.603 118.973 119.600 -0.039 0.000 2.163 315 M HA 0.377 4.857 4.480 0.000 0.000 0.305 315 M C 1.264 177.545 176.300 -0.032 0.000 1.166 315 M CA 0.049 55.332 55.300 -0.029 0.000 1.132 315 M CB 0.582 33.167 32.600 -0.024 0.000 1.413 315 M HN 0.307 nan 8.290 nan 0.000 0.478 316 G N 0.104 108.890 108.800 -0.024 0.000 2.783 316 G HA2 0.144 4.104 3.960 0.000 0.000 0.182 316 G HA3 0.144 4.104 3.960 0.000 0.000 0.182 316 G C 0.747 175.633 174.900 -0.023 0.000 1.516 316 G CA -0.277 44.810 45.100 -0.022 0.000 1.079 316 G HN 0.606 nan 8.290 nan 0.000 0.573 317 K N 0.188 120.577 120.400 -0.018 0.000 2.026 317 K HA -0.032 4.288 4.320 0.000 0.000 0.208 317 K C 0.654 177.244 176.600 -0.017 0.000 1.048 317 K CA 0.859 57.137 56.287 -0.016 0.000 0.929 317 K CB -0.176 32.317 32.500 -0.012 0.000 0.713 317 K HN 0.182 nan 8.250 nan 0.000 0.439 318 K N 2.863 123.253 120.400 -0.016 0.000 2.310 318 K HA 0.123 4.443 4.320 0.000 0.000 0.290 318 K C 0.233 176.820 176.600 -0.021 0.000 1.077 318 K CA -0.031 56.246 56.287 -0.016 0.000 0.922 318 K CB 0.854 33.346 32.500 -0.012 0.000 1.057 318 K HN -0.064 nan 8.250 nan 0.000 0.479 319 K N 2.178 122.562 120.400 -0.027 0.000 2.106 319 K HA 0.352 4.672 4.320 0.000 0.000 0.246 319 K C 0.638 177.214 176.600 -0.041 0.000 0.987 319 K CA -0.960 55.306 56.287 -0.035 0.000 0.904 319 K CB 1.201 33.675 32.500 -0.043 0.000 1.071 319 K HN 0.424 nan 8.250 nan 0.000 0.453 320 L N 2.586 123.779 121.223 -0.051 0.000 2.513 320 L HA -0.045 4.296 4.340 0.000 0.000 0.272 320 L C 0.801 177.606 176.870 -0.109 0.000 1.187 320 L CA 0.180 54.975 54.840 -0.075 0.000 0.895 320 L CB 0.275 42.280 42.059 -0.090 0.000 1.147 320 L HN 0.197 nan 8.230 nan 0.000 0.483 321 K N 5.512 125.859 120.400 -0.089 0.000 2.715 321 K HA 0.259 4.579 4.320 0.000 0.000 0.248 321 K C -0.365 176.167 176.600 -0.114 0.000 1.276 321 K CA 0.002 56.242 56.287 -0.078 0.000 1.209 321 K CB -0.394 32.083 32.500 -0.037 0.000 1.509 321 K HN 0.375 nan 8.250 nan 0.000 0.261 322 I N 3.065 123.516 120.570 -0.199 0.000 2.307 322 I HA 0.040 4.210 4.170 0.000 0.000 0.289 322 I C 1.229 177.263 176.117 -0.139 0.000 1.021 322 I CA -0.496 60.650 61.300 -0.256 0.000 1.224 322 I CB 1.170 38.787 38.000 -0.637 0.000 1.376 322 I HN 0.095 nan 8.210 nan 0.000 0.470 323 L N 4.668 125.863 121.223 -0.047 0.000 2.168 323 L HA 0.075 4.415 4.340 0.000 0.000 0.203 323 L C 1.022 177.911 176.870 0.033 0.000 1.078 323 L CA 1.037 55.878 54.840 0.000 0.000 0.780 323 L CB -0.348 41.730 42.059 0.033 0.000 0.939 323 L HN 0.807 nan 8.230 nan 0.000 0.451 324 S N -1.050 114.694 115.700 0.074 0.000 2.587 324 S HA 0.702 5.172 4.470 0.000 0.000 0.269 324 S C -0.978 173.737 174.600 0.192 0.000 1.154 324 S CA -0.967 57.314 58.200 0.136 0.000 0.824 324 S CB 1.295 64.601 63.200 0.176 0.000 1.118 324 S HN 0.130 nan 8.310 nan 0.000 0.462 325 I N -0.580 120.133 120.570 0.238 0.000 2.722 325 I HA 0.965 5.135 4.170 0.000 0.000 0.295 325 I C -1.130 175.190 176.117 0.339 0.000 1.161 325 I CA -1.195 60.244 61.300 0.232 0.000 1.032 325 I CB 1.849 39.966 38.000 0.195 0.000 1.244 325 I HN 0.882 nan 8.210 nan 0.000 0.421 326 F N 2.679 122.740 119.950 0.185 0.000 2.686 326 F HA 0.847 5.374 4.527 0.000 0.000 0.311 326 F C -1.484 174.473 175.800 0.262 0.000 1.128 326 F CA -0.692 57.417 58.000 0.183 0.000 0.946 326 F CB 1.380 40.467 39.000 0.145 0.000 1.336 326 F HN 0.703 nan 8.300 nan 0.000 0.457 327 Q N 1.057 121.107 119.800 0.416 0.000 2.484 327 Q HA 0.744 5.084 4.340 0.000 0.000 0.285 327 Q C -1.677 174.564 176.000 0.402 0.000 1.097 327 Q CA -0.900 55.115 55.803 0.354 0.000 0.802 327 Q CB 2.158 31.005 28.738 0.182 0.000 1.444 327 Q HN 0.629 nan 8.270 nan 0.000 0.429 328 R N 1.088 121.812 120.500 0.373 0.000 2.561 328 R HA 0.306 4.646 4.340 0.000 0.000 0.297 328 R C -0.490 175.872 176.300 0.104 0.000 0.969 328 R CA -0.712 55.519 56.100 0.218 0.000 0.879 328 R CB 1.456 31.887 30.300 0.219 0.000 1.178 328 R HN 0.801 nan 8.270 nan 0.000 0.445 329 D N 1.187 121.604 120.400 0.028 0.000 2.133 329 D HA -0.163 4.477 4.640 0.000 0.000 0.195 329 D C 1.025 177.302 176.300 -0.038 0.000 0.997 329 D CA 1.532 55.534 54.000 0.003 0.000 0.840 329 D CB 0.296 41.090 40.800 -0.010 0.000 0.947 329 D HN 0.398 nan 8.370 nan 0.000 0.452 330 N N -0.490 118.114 118.700 -0.160 0.000 2.381 330 N HA -0.114 4.626 4.740 0.000 0.000 0.182 330 N C -0.189 175.226 175.510 -0.159 0.000 1.025 330 N CA 0.472 53.383 53.050 -0.231 0.000 0.888 330 N CB -0.075 38.176 38.487 -0.392 0.000 0.965 330 N HN 0.275 nan 8.380 nan 0.000 0.438 331 Y N 0.802 121.165 120.300 0.104 0.000 2.880 331 Y HA 0.238 4.788 4.550 0.000 0.000 0.329 331 Y C 0.662 176.620 175.900 0.096 0.000 1.156 331 Y CA -1.533 56.642 58.100 0.126 0.000 1.348 331 Y CB -0.673 37.922 38.460 0.226 0.000 1.280 331 Y HN -0.162 nan 8.280 nan 0.000 0.516 332 T N -2.284 112.381 114.554 0.185 0.000 2.899 332 T HA 0.456 4.806 4.350 0.000 0.000 0.295 332 T C 1.289 176.034 174.700 0.076 0.000 1.033 332 T CA 0.081 62.242 62.100 0.103 0.000 1.084 332 T CB 1.368 70.277 68.868 0.070 0.000 0.979 332 T HN 1.020 nan 8.240 nan 0.000 0.532 333 G N 1.663 110.480 108.800 0.028 0.000 2.148 333 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 333 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 333 G C 0.023 174.887 174.900 -0.059 0.000 0.981 333 G CA 0.236 45.334 45.100 -0.002 0.000 0.670 333 G HN 0.988 nan 8.290 nan 0.000 0.528 334 R N -0.464 119.978 120.500 -0.097 0.000 2.673 334 R HA 0.714 5.054 4.340 0.000 0.000 0.281 334 R C 0.193 176.279 176.300 -0.356 0.000 0.991 334 R CA -0.678 55.262 56.100 -0.267 0.000 0.896 334 R CB 1.753 31.838 30.300 -0.358 0.000 1.201 334 R HN 0.499 nan 8.270 nan 0.000 0.457 335 I N -1.902 118.395 120.570 -0.454 0.000 2.910 335 I HA 0.611 4.781 4.170 0.000 0.000 0.310 335 I C -1.208 174.476 176.117 -0.721 0.000 1.043 335 I CA -1.157 59.883 61.300 -0.434 0.000 1.053 335 I CB 1.612 39.493 38.000 -0.198 0.000 1.242 335 I HN 0.435 nan 8.210 nan 0.000 0.452 336 Y N 3.732 123.800 120.300 -0.386 0.000 2.350 336 Y HA 0.677 5.227 4.550 0.000 0.000 0.338 336 Y C -0.422 175.274 175.900 -0.340 0.000 0.961 336 Y CA -0.671 57.120 58.100 -0.516 0.000 1.100 336 Y CB 1.849 39.594 38.460 -1.192 0.000 1.179 336 Y HN 0.351 nan 8.280 nan 0.000 0.454 337 I N 2.871 123.479 120.570 0.063 0.000 2.389 337 I HA 0.264 4.434 4.170 0.000 0.000 0.288 337 I C -0.407 175.866 176.117 0.260 0.000 0.999 337 I CA -0.768 60.621 61.300 0.147 0.000 1.129 337 I CB 1.845 39.926 38.000 0.136 0.000 1.288 337 I HN 0.604 nan 8.210 nan 0.000 0.444 338 E N 6.323 126.664 120.200 0.236 0.000 2.089 338 E HA 0.669 5.019 4.350 0.000 0.000 0.284 338 E C -1.073 175.634 176.600 0.180 0.000 1.023 338 E CA -0.369 56.179 56.400 0.246 0.000 0.819 338 E CB 0.992 30.824 29.700 0.221 0.000 1.076 338 E HN 0.767 nan 8.360 nan 0.000 0.396 339 A N 5.258 128.229 122.820 0.252 0.000 2.594 339 A HA 0.400 4.720 4.320 0.000 0.000 0.296 339 A C -2.472 175.273 177.584 0.268 0.000 1.061 339 A CA -1.075 51.053 52.037 0.152 0.000 0.689 339 A CB 1.476 20.485 19.000 0.016 0.000 1.280 339 A HN 0.539 nan 8.150 nan 0.000 0.406 340 P HA 0.009 nan 4.420 nan 0.000 0.221 340 P C -0.027 177.426 177.300 0.255 0.000 1.150 340 P CA 1.332 64.547 63.100 0.191 0.000 0.800 340 P CB 0.230 31.989 31.700 0.098 0.000 0.787 341 K N -0.435 120.049 120.400 0.140 0.000 2.464 341 K HA 0.167 4.487 4.320 0.000 0.000 0.253 341 K C 0.929 177.362 176.600 -0.278 0.000 0.933 341 K CA -0.646 55.673 56.287 0.054 0.000 0.801 341 K CB 1.766 34.277 32.500 0.018 0.000 1.271 341 K HN -0.156 nan 8.250 nan 0.000 0.430 342 Q N 1.333 120.840 119.800 -0.488 0.000 2.112 342 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 342 Q C 1.308 177.057 176.000 -0.419 0.000 0.987 342 Q CA 2.824 58.131 55.803 -0.827 0.000 0.858 342 Q CB 0.101 28.498 28.738 -0.567 0.000 0.905 342 Q HN 0.711 nan 8.270 nan 0.000 0.420 343 S N -0.679 114.888 115.700 -0.222 0.000 2.383 343 S HA -0.152 4.318 4.470 0.000 0.000 0.229 343 S C 1.947 176.478 174.600 -0.114 0.000 1.030 343 S CA 1.482 59.604 58.200 -0.130 0.000 1.002 343 S CB -0.824 62.333 63.200 -0.072 0.000 0.829 343 S HN 0.288 nan 8.310 nan 0.000 0.467 344 V N 2.080 121.918 119.914 -0.126 0.000 2.295 344 V HA -0.134 3.986 4.120 0.000 0.000 0.246 344 V C 2.476 178.532 176.094 -0.063 0.000 1.049 344 V CA 1.947 64.195 62.300 -0.087 0.000 1.024 344 V CB -0.826 30.942 31.823 -0.092 0.000 0.648 344 V HN 0.457 nan 8.190 nan 0.000 0.447 345 I N -0.049 120.430 120.570 -0.151 0.000 2.226 345 I HA -0.235 3.935 4.170 0.000 0.000 0.245 345 I C 2.508 178.609 176.117 -0.027 0.000 1.100 345 I CA 1.641 62.890 61.300 -0.085 0.000 1.374 345 I CB -0.400 37.432 38.000 -0.279 0.000 1.057 345 I HN 0.349 nan 8.210 nan 0.000 0.413 346 E N 0.485 120.628 120.200 -0.096 0.000 2.072 346 E HA -0.254 4.096 4.350 0.000 0.000 0.191 346 E C 2.145 178.733 176.600 -0.021 0.000 0.985 346 E CA 0.989 57.350 56.400 -0.065 0.000 0.801 346 E CB -0.085 29.564 29.700 -0.084 0.000 0.750 346 E HN 0.346 nan 8.360 nan 0.000 0.452 347 K N 0.171 120.571 120.400 -0.000 0.000 2.057 347 K HA -0.165 4.155 4.320 0.000 0.000 0.207 347 K C 1.946 178.600 176.600 0.090 0.000 1.049 347 K CA 1.015 57.320 56.287 0.030 0.000 0.931 347 K CB -0.110 32.406 32.500 0.026 0.000 0.714 347 K HN 0.044 nan 8.250 nan 0.000 0.440 348 F N 0.676 120.592 119.950 -0.058 0.000 2.163 348 F HA -0.152 4.376 4.527 0.000 0.000 0.297 348 F C 1.810 177.586 175.800 -0.040 0.000 1.094 348 F CA 0.982 58.956 58.000 -0.043 0.000 1.290 348 F CB -0.281 38.692 39.000 -0.045 0.000 1.017 348 F HN 0.040 nan 8.300 nan 0.000 0.483 349 C N 0.318 119.541 119.300 -0.129 0.000 2.673 349 C HA 0.099 4.559 4.460 0.000 0.000 0.264 349 C C 1.016 175.914 174.990 -0.153 0.000 1.304 349 C CA -0.560 58.320 59.018 -0.231 0.000 1.727 349 C CB -1.964 25.695 27.740 -0.134 0.000 1.932 349 C HN 0.338 nan 8.230 nan 0.000 0.563 350 N N 1.206 119.849 118.700 -0.095 0.000 2.294 350 N HA 0.058 4.798 4.740 0.000 0.000 0.263 350 N C 1.209 176.673 175.510 -0.075 0.000 1.281 350 N CA 1.737 54.748 53.050 -0.065 0.000 0.846 350 N CB 0.327 38.791 38.487 -0.038 0.000 1.061 350 N HN 0.649 nan 8.380 nan 0.000 0.478 351 G N 2.204 110.969 108.800 -0.058 0.000 2.168 351 G HA2 -0.249 3.711 3.960 0.000 0.000 0.263 351 G HA3 -0.249 3.711 3.960 0.000 0.000 0.263 351 G C -0.054 174.805 174.900 -0.068 0.000 0.977 351 G CA 0.414 45.483 45.100 -0.052 0.000 0.659 351 G HN 0.548 nan 8.290 nan 0.000 0.533 352 V N 1.922 121.779 119.914 -0.095 0.000 2.364 352 V HA 0.436 4.556 4.120 0.000 0.000 0.272 352 V C -1.315 174.730 176.094 -0.082 0.000 1.036 352 V CA -1.590 60.644 62.300 -0.111 0.000 0.880 352 V CB 1.355 33.069 31.823 -0.181 0.000 0.991 352 V HN 0.140 nan 8.190 nan 0.000 0.460 353 P HA 0.238 nan 4.420 nan 0.000 0.269 353 P C 0.132 177.390 177.300 -0.071 0.000 1.215 353 P CA 0.157 63.233 63.100 -0.039 0.000 0.780 353 P CB 0.325 32.008 31.700 -0.029 0.000 0.898 354 D N -1.131 119.235 120.400 -0.057 0.000 2.911 354 D HA -0.161 4.479 4.640 0.000 0.000 0.199 354 D C 0.000 176.045 176.300 -0.426 0.000 1.041 354 D CA 1.033 54.925 54.000 -0.180 0.000 1.013 354 D CB -1.479 39.235 40.800 -0.144 0.000 1.093 354 D HN 0.349 nan 8.370 nan 0.000 0.431 355 I N 1.435 121.840 120.570 -0.275 0.000 2.315 355 I HA 0.097 4.267 4.170 0.000 0.000 0.291 355 I C -0.091 175.951 176.117 -0.124 0.000 1.006 355 I CA -0.671 60.455 61.300 -0.289 0.000 1.265 355 I CB 0.659 38.556 38.000 -0.173 0.000 1.387 355 I HN -0.211 nan 8.210 nan 0.000 0.475 356 Y N 6.810 127.077 120.300 -0.054 0.000 2.817 356 Y HA 0.168 4.718 4.550 0.000 0.000 0.339 356 Y C 0.988 176.861 175.900 -0.045 0.000 1.281 356 Y CA -0.948 57.126 58.100 -0.045 0.000 1.564 356 Y CB -0.186 38.252 38.460 -0.038 0.000 1.628 356 Y HN 0.540 nan 8.280 nan 0.000 0.489 357 I N 1.188 121.806 120.570 0.080 0.000 2.567 357 I HA -0.224 3.946 4.170 0.000 0.000 0.257 357 I C 2.110 178.238 176.117 0.018 0.000 1.184 357 I CA 1.630 62.939 61.300 0.015 0.000 1.451 357 I CB -0.187 37.802 38.000 -0.018 0.000 1.089 357 I HN 0.422 nan 8.210 nan 0.000 0.441 358 S N -0.899 114.823 115.700 0.036 0.000 2.562 358 S HA 0.010 4.480 4.470 0.000 0.000 0.221 358 S C 1.123 175.743 174.600 0.034 0.000 0.975 358 S CA -0.126 58.087 58.200 0.021 0.000 0.918 358 S CB -0.292 62.914 63.200 0.010 0.000 0.772 358 S HN 0.482 nan 8.310 nan 0.000 0.531 359 Q N 2.202 122.036 119.800 0.056 0.000 2.508 359 Q HA 0.472 4.812 4.340 0.000 0.000 0.247 359 Q C -0.867 175.172 176.000 0.065 0.000 1.047 359 Q CA -0.282 55.557 55.803 0.059 0.000 0.783 359 Q CB 0.601 29.379 28.738 0.066 0.000 1.172 359 Q HN 0.657 nan 8.270 nan 0.000 0.515 360 K N 1.467 121.917 120.400 0.082 0.000 2.509 360 K HA 0.820 5.140 4.320 0.000 0.000 0.266 360 K C -1.570 175.136 176.600 0.177 0.000 0.987 360 K CA -1.275 55.089 56.287 0.128 0.000 0.868 360 K CB 1.736 34.330 32.500 0.157 0.000 1.421 360 K HN 0.263 nan 8.250 nan 0.000 0.444 361 L N 1.184 122.533 121.223 0.209 0.000 2.526 361 L HA 0.340 4.680 4.340 0.000 0.000 0.263 361 L C -1.515 175.371 176.870 0.028 0.000 0.943 361 L CA -0.862 54.054 54.840 0.126 0.000 0.859 361 L CB 2.168 44.254 42.059 0.045 0.000 1.313 361 L HN 0.777 nan 8.230 nan 0.000 0.406 362 L N 5.720 126.794 121.223 -0.249 0.000 2.500 362 L HA 0.258 4.598 4.340 0.000 0.000 0.272 362 L C -0.302 176.364 176.870 -0.339 0.000 1.149 362 L CA 0.078 54.493 54.840 -0.708 0.000 0.897 362 L CB 0.395 41.870 42.059 -0.973 0.000 1.178 362 L HN 0.668 nan 8.230 nan 0.000 0.473 363 I N 8.382 128.798 120.570 -0.258 0.000 2.587 363 I HA 0.063 4.233 4.170 0.000 0.000 0.284 363 I C -1.729 174.298 176.117 -0.150 0.000 1.134 363 I CA -1.092 60.129 61.300 -0.133 0.000 1.410 363 I CB 0.229 38.194 38.000 -0.057 0.000 1.392 363 I HN 0.516 nan 8.210 nan 0.000 0.545 364 P HA 0.005 nan 4.420 nan 0.000 0.266 364 P C 1.082 178.327 177.300 -0.092 0.000 1.195 364 P CA -0.199 62.840 63.100 -0.102 0.000 0.768 364 P CB 0.619 32.272 31.700 -0.079 0.000 0.838 365 V N 2.489 122.351 119.914 -0.087 0.000 2.324 365 V HA -0.297 3.823 4.120 0.000 0.000 0.250 365 V C 2.413 178.459 176.094 -0.079 0.000 1.060 365 V CA 2.227 64.479 62.300 -0.080 0.000 1.042 365 V CB -1.138 30.642 31.823 -0.072 0.000 0.650 365 V HN 0.713 nan 8.190 nan 0.000 0.450 366 Q N 0.062 119.819 119.800 -0.072 0.000 2.364 366 Q HA -0.233 4.107 4.340 0.000 0.000 0.209 366 Q C 1.578 177.536 176.000 -0.070 0.000 0.977 366 Q CA 1.824 57.585 55.803 -0.069 0.000 0.885 366 Q CB -0.389 28.315 28.738 -0.057 0.000 0.941 366 Q HN 0.724 nan 8.270 nan 0.000 0.464 367 E N 0.408 120.564 120.200 -0.073 0.000 2.400 367 E HA 0.135 4.485 4.350 0.000 0.000 0.195 367 E C 2.039 178.590 176.600 -0.083 0.000 1.012 367 E CA -0.127 56.228 56.400 -0.076 0.000 0.875 367 E CB 0.180 29.831 29.700 -0.081 0.000 0.859 367 E HN 0.294 nan 8.360 nan 0.000 0.498 368 L N 1.117 122.291 121.223 -0.082 0.000 2.083 368 L HA -0.119 4.221 4.340 0.000 0.000 0.209 368 L C -0.656 176.163 176.870 -0.085 0.000 1.083 368 L CA 1.212 56.005 54.840 -0.079 0.000 0.752 368 L CB -1.251 40.764 42.059 -0.073 0.000 0.899 368 L HN 0.112 nan 8.230 nan 0.000 0.433 369 P HA -0.164 nan 4.420 nan 0.000 0.217 369 P C 1.732 178.993 177.300 -0.065 0.000 1.151 369 P CA 0.986 64.021 63.100 -0.109 0.000 0.828 369 P CB 0.098 31.715 31.700 -0.139 0.000 0.788 370 L N -1.502 119.698 121.223 -0.039 0.000 2.376 370 L HA -0.036 4.304 4.340 0.000 0.000 0.219 370 L C 1.926 178.853 176.870 0.094 0.000 1.133 370 L CA 1.200 56.053 54.840 0.022 0.000 0.816 370 L CB -0.922 41.152 42.059 0.025 0.000 0.933 370 L HN -0.103 nan 8.230 nan 0.000 0.449 371 L N -1.645 119.594 121.223 0.026 0.000 2.249 371 L HA 0.064 4.404 4.340 0.000 0.000 0.207 371 L C 1.559 178.459 176.870 0.050 0.000 1.090 371 L CA 1.545 56.417 54.840 0.053 0.000 0.802 371 L CB 0.022 42.016 42.059 -0.108 0.000 0.947 371 L HN 0.179 nan 8.230 nan 0.000 0.453 372 L N -0.637 120.559 121.223 -0.045 0.000 2.858 372 L HA 0.162 4.502 4.340 0.000 0.000 0.251 372 L C 0.382 177.211 176.870 -0.068 0.000 1.149 372 L CA -0.299 54.468 54.840 -0.121 0.000 0.955 372 L CB 0.002 41.933 42.059 -0.212 0.000 1.289 372 L HN 0.091 nan 8.230 nan 0.000 0.542 373 K N -0.162 120.218 120.400 -0.033 0.000 2.368 373 K HA 0.195 4.515 4.320 0.000 0.000 0.282 373 K C -1.981 174.607 176.600 -0.020 0.000 1.035 373 K CA -1.218 55.053 56.287 -0.026 0.000 0.973 373 K CB 0.512 32.993 32.500 -0.031 0.000 0.957 373 K HN -0.239 nan 8.250 nan 0.000 0.474 374 P HA -0.197 nan 4.420 nan 0.000 0.216 374 P C -0.503 176.788 177.300 -0.016 0.000 1.153 374 P CA 1.286 64.383 63.100 -0.005 0.000 0.858 374 P CB 0.143 31.850 31.700 0.013 0.000 0.789 375 N N 0.049 118.736 118.700 -0.021 0.000 2.469 375 N HA 0.251 4.991 4.740 0.000 0.000 0.253 375 N C -0.483 175.006 175.510 -0.035 0.000 0.970 375 N CA -0.250 52.783 53.050 -0.028 0.000 0.940 375 N CB 0.986 39.460 38.487 -0.022 0.000 1.128 375 N HN 0.026 nan 8.380 nan 0.000 0.503 376 L N 1.738 122.928 121.223 -0.055 0.000 2.343 376 L HA 0.418 4.758 4.340 0.000 0.000 0.275 376 L C 1.209 178.046 176.870 -0.055 0.000 1.056 376 L CA -0.274 54.524 54.840 -0.070 0.000 0.804 376 L CB 0.511 42.470 42.059 -0.168 0.000 1.203 376 L HN 0.686 nan 8.230 nan 0.000 0.440 377 E N 0.000 120.182 120.200 -0.031 0.000 2.725 377 E HA 0.000 4.350 4.350 0.000 0.000 0.291 377 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 377 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 377 E HN 0.000 nan 8.360 nan 0.000 0.440