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 2aa1_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDFERAT IKDIFSKLEY DVVGPATLAR CLVVYPWTQR YFGKFGNLYN DATA SEQUENCE AAAIAQNAMV SKHGTTILNG LDRAVKNMDD ITNTYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLADCL TIVVAARFGS AFTGEVQAAF QKFMAVVVSS LGKQYR 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.772 176.094 -0.536 0.000 1.182 1 V CA 0.000 62.017 62.300 -0.472 0.000 1.235 1 V CB 0.000 31.329 31.823 -0.824 0.000 1.184 2 E N 2.635 122.593 120.200 -0.403 0.000 2.044 2 E HA 0.379 4.724 4.350 -0.008 0.000 0.282 2 E C -1.172 175.297 176.600 -0.218 0.000 1.031 2 E CA -0.093 56.172 56.400 -0.226 0.000 0.824 2 E CB 0.526 30.163 29.700 -0.105 0.000 1.076 2 E HN 0.458 nan 8.360 nan 0.000 0.395 3 W N 3.671 124.998 121.300 0.046 0.000 2.272 3 W HA 0.245 4.900 4.660 -0.009 0.000 0.318 3 W C 0.789 177.342 176.519 0.056 0.000 1.255 3 W CA -0.730 56.650 57.345 0.057 0.000 1.200 3 W CB 1.027 30.521 29.460 0.056 0.000 1.170 3 W HN 0.429 nan 8.180 nan 0.000 0.549 4 T N -1.584 113.171 114.554 0.336 0.000 2.847 4 T HA 0.137 4.482 4.350 -0.008 0.000 0.279 4 T C 0.722 175.552 174.700 0.217 0.000 0.984 4 T CA -0.617 61.621 62.100 0.230 0.000 0.988 4 T CB 1.317 70.316 68.868 0.219 0.000 1.040 4 T HN 0.376 nan 8.240 nan 0.000 0.528 5 D N -0.321 120.179 120.400 0.166 0.000 2.178 5 D HA -0.033 4.602 4.640 -0.008 0.000 0.201 5 D C 1.387 177.758 176.300 0.119 0.000 0.980 5 D CA 0.790 54.861 54.000 0.119 0.000 0.842 5 D CB -0.363 40.494 40.800 0.096 0.000 0.948 5 D HN 0.597 nan 8.370 nan 0.000 0.472 6 F N 1.899 121.875 119.950 0.043 0.000 2.134 6 F HA -0.133 4.389 4.527 -0.009 0.000 0.299 6 F C 2.071 177.890 175.800 0.033 0.000 1.097 6 F CA 1.415 59.431 58.000 0.028 0.000 1.264 6 F CB -0.036 38.981 39.000 0.028 0.000 1.001 6 F HN -0.107 nan 8.300 nan 0.000 0.479 7 E N 0.014 120.261 120.200 0.077 0.000 2.051 7 E HA -0.209 4.137 4.350 -0.008 0.000 0.192 7 E C 2.318 178.821 176.600 -0.160 0.000 0.991 7 E CA 1.339 57.743 56.400 0.007 0.000 0.799 7 E CB -0.200 29.701 29.700 0.336 0.000 0.748 7 E HN 0.430 nan 8.360 nan 0.000 0.449 8 R N 0.542 120.973 120.500 -0.115 0.000 2.083 8 R HA -0.127 4.209 4.340 -0.008 0.000 0.237 8 R C 2.423 178.592 176.300 -0.220 0.000 1.137 8 R CA 1.258 57.231 56.100 -0.211 0.000 0.951 8 R CB -0.385 29.844 30.300 -0.118 0.000 0.851 8 R HN 0.121 nan 8.270 nan 0.000 0.434 9 A N 0.478 123.183 122.820 -0.193 0.000 1.877 9 A HA -0.156 4.159 4.320 -0.008 0.000 0.216 9 A C 2.222 179.645 177.584 -0.267 0.000 1.186 9 A CA 1.991 53.911 52.037 -0.196 0.000 0.620 9 A CB -0.917 17.990 19.000 -0.155 0.000 0.822 9 A HN 0.295 nan 8.150 nan 0.000 0.443 10 T N 0.608 114.908 114.554 -0.425 0.000 2.720 10 T HA -0.132 4.213 4.350 -0.008 0.000 0.268 10 T C 1.792 176.343 174.700 -0.248 0.000 1.037 10 T CA 1.527 63.368 62.100 -0.432 0.000 1.144 10 T CB -0.316 68.154 68.868 -0.663 0.000 0.864 10 T HN 0.300 nan 8.240 nan 0.000 0.444 11 I N 1.264 121.693 120.570 -0.235 0.000 2.179 11 I HA -0.091 4.074 4.170 -0.008 0.000 0.242 11 I C 2.432 178.519 176.117 -0.050 0.000 1.088 11 I CA 1.395 62.589 61.300 -0.176 0.000 1.357 11 I CB -1.102 36.572 38.000 -0.544 0.000 1.051 11 I HN 0.163 nan 8.210 nan 0.000 0.409 12 K N 1.389 121.709 120.400 -0.133 0.000 2.057 12 K HA -0.226 4.089 4.320 -0.008 0.000 0.207 12 K C 1.871 178.461 176.600 -0.016 0.000 1.049 12 K CA 1.756 58.006 56.287 -0.062 0.000 0.931 12 K CB -0.491 31.951 32.500 -0.096 0.000 0.714 12 K HN 0.200 nan 8.250 nan 0.000 0.440 13 D N 0.134 120.484 120.400 -0.083 0.000 2.092 13 D HA -0.157 4.478 4.640 -0.008 0.000 0.193 13 D C 1.915 178.152 176.300 -0.106 0.000 0.994 13 D CA 1.626 55.567 54.000 -0.100 0.000 0.828 13 D CB -0.175 40.525 40.800 -0.166 0.000 0.963 13 D HN 0.309 nan 8.370 nan 0.000 0.450 14 I N -0.538 119.923 120.570 -0.183 0.000 2.099 14 I HA -0.302 3.863 4.170 -0.008 0.000 0.239 14 I C 2.285 178.355 176.117 -0.077 0.000 1.066 14 I CA 1.048 62.183 61.300 -0.274 0.000 1.324 14 I CB -0.393 37.403 38.000 -0.339 0.000 1.037 14 I HN -0.006 nan 8.210 nan 0.000 0.401 15 F N 0.715 120.714 119.950 0.083 0.000 2.171 15 F HA -0.201 4.321 4.527 -0.009 0.000 0.300 15 F C 2.759 178.674 175.800 0.192 0.000 1.090 15 F CA 1.417 59.534 58.000 0.195 0.000 1.293 15 F CB -0.626 38.467 39.000 0.156 0.000 1.013 15 F HN -0.025 nan 8.300 nan 0.000 0.486 16 S N -0.558 115.273 115.700 0.218 0.000 2.423 16 S HA -0.131 4.334 4.470 -0.008 0.000 0.231 16 S C 1.758 176.417 174.600 0.099 0.000 1.014 16 S CA 0.964 59.231 58.200 0.111 0.000 0.965 16 S CB -0.196 63.035 63.200 0.052 0.000 0.785 16 S HN 0.362 nan 8.310 nan 0.000 0.495 17 K N 0.401 120.890 120.400 0.147 0.000 2.379 17 K HA 0.221 4.537 4.320 -0.008 0.000 0.194 17 K C -0.090 176.613 176.600 0.172 0.000 1.031 17 K CA 0.081 56.474 56.287 0.177 0.000 1.037 17 K CB 0.101 32.777 32.500 0.293 0.000 0.824 17 K HN 0.286 nan 8.250 nan 0.000 0.516 18 L N 1.896 123.248 121.223 0.214 0.000 2.367 18 L HA 0.128 4.463 4.340 -0.008 0.000 0.275 18 L C 0.255 177.272 176.870 0.245 0.000 1.129 18 L CA -0.165 54.790 54.840 0.191 0.000 0.839 18 L CB 0.748 42.933 42.059 0.210 0.000 1.133 18 L HN 0.094 nan 8.230 nan 0.000 0.453 19 E N 2.383 122.666 120.200 0.138 0.000 1.963 19 E HA 0.037 4.382 4.350 -0.008 0.000 0.274 19 E C 0.050 176.794 176.600 0.241 0.000 1.061 19 E CA -0.440 56.034 56.400 0.125 0.000 0.847 19 E CB 0.419 30.137 29.700 0.030 0.000 1.083 19 E HN 0.418 nan 8.360 nan 0.000 0.402 20 Y N 2.023 122.337 120.300 0.022 0.000 2.139 20 Y HA -0.267 4.279 4.550 -0.007 0.000 0.282 20 Y C 1.772 177.680 175.900 0.012 0.000 1.179 20 Y CA 1.687 59.809 58.100 0.035 0.000 1.161 20 Y CB -0.521 37.975 38.460 0.060 0.000 0.970 20 Y HN 0.621 nan 8.280 nan 0.000 0.511 21 D N -1.286 119.213 120.400 0.165 0.000 2.352 21 D HA -0.001 4.635 4.640 -0.008 0.000 0.232 21 D C 1.288 177.609 176.300 0.035 0.000 1.055 21 D CA 0.487 54.533 54.000 0.077 0.000 0.891 21 D CB -0.467 40.364 40.800 0.052 0.000 0.897 21 D HN 0.229 nan 8.370 nan 0.000 0.529 22 V N -0.710 119.225 119.914 0.034 0.000 3.029 22 V HA -0.022 4.093 4.120 -0.008 0.000 0.230 22 V C 2.298 178.378 176.094 -0.024 0.000 1.254 22 V CA 0.166 62.462 62.300 -0.006 0.000 1.276 22 V CB 0.295 32.106 31.823 -0.020 0.000 1.080 22 V HN 0.084 nan 8.190 nan 0.000 0.495 23 V N 1.404 121.307 119.914 -0.019 0.000 2.358 23 V HA -0.111 4.005 4.120 -0.008 0.000 0.246 23 V C 2.623 178.686 176.094 -0.053 0.000 1.047 23 V CA 2.410 64.677 62.300 -0.055 0.000 1.035 23 V CB -1.305 30.478 31.823 -0.067 0.000 0.658 23 V HN 0.591 nan 8.190 nan 0.000 0.452 24 G N 0.689 109.464 108.800 -0.041 0.000 2.480 24 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.216 24 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.216 24 G C -0.210 174.668 174.900 -0.037 0.000 1.200 24 G CA 1.218 46.288 45.100 -0.050 0.000 0.782 24 G HN 0.485 nan 8.290 nan 0.000 0.554 25 P HA -0.056 nan 4.420 nan 0.000 0.215 25 P C 2.250 179.530 177.300 -0.034 0.000 1.153 25 P CA 2.097 65.180 63.100 -0.029 0.000 0.853 25 P CB -0.170 31.514 31.700 -0.026 0.000 0.788 26 A N -1.080 121.716 122.820 -0.039 0.000 1.908 26 A HA -0.201 4.114 4.320 -0.008 0.000 0.218 26 A C 2.237 179.798 177.584 -0.040 0.000 1.181 26 A CA 2.492 54.501 52.037 -0.046 0.000 0.627 26 A CB -1.875 17.088 19.000 -0.061 0.000 0.818 26 A HN 0.156 nan 8.150 nan 0.000 0.445 27 T N -0.076 114.458 114.554 -0.033 0.000 2.674 27 T HA -0.120 4.225 4.350 -0.008 0.000 0.265 27 T C 1.857 176.559 174.700 0.003 0.000 1.039 27 T CA 1.536 63.629 62.100 -0.011 0.000 1.150 27 T CB -0.375 68.493 68.868 -0.001 0.000 0.864 27 T HN 0.295 nan 8.240 nan 0.000 0.427 28 L N 1.408 122.627 121.223 -0.007 0.000 2.056 28 L HA 0.124 4.459 4.340 -0.008 0.000 0.207 28 L C 2.609 179.467 176.870 -0.019 0.000 1.078 28 L CA 1.813 56.650 54.840 -0.005 0.000 0.749 28 L CB -1.104 40.939 42.059 -0.025 0.000 0.901 28 L HN 0.228 nan 8.230 nan 0.000 0.433 29 A N -0.392 122.410 122.820 -0.029 0.000 1.908 29 A HA -0.272 4.043 4.320 -0.008 0.000 0.218 29 A C 2.545 180.106 177.584 -0.039 0.000 1.181 29 A CA 1.917 53.933 52.037 -0.035 0.000 0.627 29 A CB -0.664 18.314 19.000 -0.037 0.000 0.818 29 A HN 0.514 nan 8.150 nan 0.000 0.445 30 R N -0.872 119.605 120.500 -0.037 0.000 2.081 30 R HA -0.165 4.170 4.340 -0.008 0.000 0.235 30 R C 2.330 178.595 176.300 -0.058 0.000 1.131 30 R CA 1.767 57.836 56.100 -0.051 0.000 0.960 30 R CB -0.814 29.462 30.300 -0.041 0.000 0.856 30 R HN 0.587 nan 8.270 nan 0.000 0.436 31 C N 0.520 119.819 119.300 -0.002 0.000 2.429 31 C HA -0.001 4.454 4.460 -0.008 0.000 0.277 31 C C 2.480 177.461 174.990 -0.016 0.000 1.262 31 C CA 0.635 59.686 59.018 0.056 0.000 1.733 31 C CB -1.028 26.781 27.740 0.115 0.000 2.010 31 C HN 0.588 nan 8.230 nan 0.000 0.483 32 L N 0.170 121.379 121.223 -0.023 0.000 2.201 32 L HA -0.073 4.262 4.340 -0.008 0.000 0.212 32 L C 2.479 179.301 176.870 -0.079 0.000 1.105 32 L CA 0.988 55.809 54.840 -0.032 0.000 0.775 32 L CB -0.463 41.588 42.059 -0.012 0.000 0.913 32 L HN 0.273 nan 8.230 nan 0.000 0.440 33 V N -1.298 118.555 119.914 -0.101 0.000 2.426 33 V HA -0.125 3.990 4.120 -0.008 0.000 0.242 33 V C 2.256 178.227 176.094 -0.204 0.000 1.036 33 V CA 0.940 63.170 62.300 -0.116 0.000 1.044 33 V CB 0.356 32.124 31.823 -0.092 0.000 0.688 33 V HN 0.125 nan 8.190 nan 0.000 0.462 34 V N -1.240 118.486 119.914 -0.314 0.000 2.548 34 V HA -0.118 3.997 4.120 -0.008 0.000 0.249 34 V C 0.722 176.299 176.094 -0.862 0.000 1.055 34 V CA 1.379 63.334 62.300 -0.576 0.000 1.065 34 V CB -0.581 30.798 31.823 -0.740 0.000 0.681 34 V HN 0.624 nan 8.190 nan 0.000 0.462 35 Y N -1.201 118.820 120.300 -0.464 0.000 2.584 35 Y HA 0.397 4.938 4.550 -0.015 0.000 0.358 35 Y C -1.892 173.392 175.900 -1.026 0.000 1.028 35 Y CA -3.019 54.399 58.100 -1.137 0.000 1.148 35 Y CB 0.411 38.234 38.460 -1.062 0.000 1.126 35 Y HN 0.165 nan 8.280 nan 0.000 0.658 36 P HA -0.225 nan 4.420 nan 0.000 0.217 36 P C 1.214 178.498 177.300 -0.027 0.000 1.148 36 P CA 2.050 65.064 63.100 -0.143 0.000 0.834 36 P CB -0.068 31.641 31.700 0.015 0.000 0.783 37 W N -0.343 121.018 121.300 0.101 0.000 2.468 37 W HA -0.096 4.568 4.660 0.008 0.000 0.262 37 W C 1.489 178.032 176.519 0.040 0.000 1.241 37 W CA 1.379 58.751 57.345 0.045 0.000 1.232 37 W CB -2.518 26.963 29.460 0.035 0.000 1.124 37 W HN -0.044 nan 8.180 nan 0.000 0.597 38 T N -1.757 112.773 114.554 -0.040 0.000 3.072 38 T HA -0.121 4.224 4.350 -0.008 0.000 0.266 38 T C 1.470 176.324 174.700 0.256 0.000 1.127 38 T CA 1.265 63.471 62.100 0.176 0.000 1.107 38 T CB -0.465 68.487 68.868 0.140 0.000 0.910 38 T HN 0.465 nan 8.240 nan 0.000 0.513 39 Q N 0.508 120.394 119.800 0.143 0.000 2.369 39 Q HA 0.051 4.387 4.340 -0.008 0.000 0.206 39 Q C 2.389 178.374 176.000 -0.026 0.000 0.963 39 Q CA 0.444 56.353 55.803 0.177 0.000 0.894 39 Q CB -0.257 28.548 28.738 0.112 0.000 0.965 39 Q HN 0.586 nan 8.270 nan 0.000 0.475 40 R N 0.532 120.883 120.500 -0.247 0.000 2.133 40 R HA -0.220 4.115 4.340 -0.008 0.000 0.247 40 R C 0.846 176.740 176.300 -0.677 0.000 1.151 40 R CA 1.717 57.502 56.100 -0.525 0.000 0.971 40 R CB -0.092 29.722 30.300 -0.809 0.000 0.866 40 R HN 0.361 nan 8.270 nan 0.000 0.447 41 Y N -1.843 118.200 120.300 -0.429 0.000 2.466 41 Y HA 0.162 4.706 4.550 -0.009 0.000 0.272 41 Y C 0.246 175.561 175.900 -0.975 0.000 1.169 41 Y CA -0.346 57.327 58.100 -0.712 0.000 1.285 41 Y CB 0.433 38.350 38.460 -0.906 0.000 1.078 41 Y HN -0.046 nan 8.280 nan 0.000 0.523 42 F N -0.802 119.001 119.950 -0.245 0.000 2.908 42 F HA 0.438 4.959 4.527 -0.009 0.000 0.328 42 F C 1.684 177.303 175.800 -0.303 0.000 1.211 42 F CA -1.002 56.649 58.000 -0.582 0.000 1.291 42 F CB 0.003 38.474 39.000 -0.883 0.000 0.962 42 F HN 0.004 nan 8.300 nan 0.000 0.505 43 G N 0.369 109.136 108.800 -0.055 0.000 2.462 43 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.220 43 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.220 43 G C 1.704 176.667 174.900 0.104 0.000 1.121 43 G CA 0.462 45.583 45.100 0.034 0.000 0.758 43 G HN 0.301 nan 8.290 nan 0.000 0.559 44 K N -0.398 120.084 120.400 0.138 0.000 2.486 44 K HA 0.110 4.426 4.320 -0.008 0.000 0.194 44 K C 1.476 178.314 176.600 0.396 0.000 1.033 44 K CA -0.049 56.375 56.287 0.229 0.000 1.004 44 K CB -0.059 32.574 32.500 0.222 0.000 0.798 44 K HN 0.255 nan 8.250 nan 0.000 0.495 45 F N 0.638 120.635 119.950 0.077 0.000 2.661 45 F HA 0.071 4.594 4.527 -0.007 0.000 0.298 45 F C 1.791 177.583 175.800 -0.014 0.000 1.137 45 F CA 0.524 58.547 58.000 0.038 0.000 1.454 45 F CB -0.548 38.480 39.000 0.046 0.000 1.103 45 F HN 0.209 nan 8.300 nan 0.000 0.577 46 G N 0.299 109.199 108.800 0.166 0.000 2.603 46 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.245 46 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.245 46 G C -0.054 174.755 174.900 -0.152 0.000 1.195 46 G CA -0.197 44.924 45.100 0.034 0.000 0.953 46 G HN 0.276 nan 8.290 nan 0.000 0.566 47 N N 1.806 120.349 118.700 -0.262 0.000 2.406 47 N HA 0.404 5.139 4.740 -0.008 0.000 0.265 47 N C 0.660 175.853 175.510 -0.529 0.000 1.203 47 N CA 0.173 52.829 53.050 -0.657 0.000 0.945 47 N CB -0.023 38.265 38.487 -0.332 0.000 1.165 47 N HN 0.528 nan 8.380 nan 0.000 0.485 48 L N 4.193 124.983 121.223 -0.723 0.000 3.366 48 L HA 0.191 4.527 4.340 -0.008 0.000 0.304 48 L C 0.336 177.120 176.870 -0.142 0.000 1.292 48 L CA -0.240 54.440 54.840 -0.266 0.000 1.012 48 L CB -0.023 41.984 42.059 -0.087 0.000 1.414 48 L HN 0.533 nan 8.230 nan 0.000 0.603 49 Y N 0.949 121.270 120.300 0.035 0.000 2.616 49 Y HA -0.019 4.525 4.550 -0.009 0.000 0.296 49 Y C 0.832 176.742 175.900 0.016 0.000 1.154 49 Y CA -0.373 57.742 58.100 0.025 0.000 1.325 49 Y CB -0.001 38.473 38.460 0.024 0.000 1.007 49 Y HN 0.535 nan 8.280 nan 0.000 0.542 50 N N -2.648 116.111 118.700 0.099 0.000 2.961 50 N HA 0.420 5.155 4.740 -0.008 0.000 0.245 50 N C 0.096 175.615 175.510 0.015 0.000 1.404 50 N CA -0.229 52.856 53.050 0.058 0.000 0.880 50 N CB 0.631 39.156 38.487 0.064 0.000 1.461 50 N HN -0.137 nan 8.380 nan 0.000 0.510 51 A N 0.544 123.365 122.820 0.003 0.000 1.892 51 A HA -0.071 4.245 4.320 -0.008 0.000 0.218 51 A C 2.175 179.749 177.584 -0.016 0.000 1.188 51 A CA 2.716 54.745 52.037 -0.014 0.000 0.631 51 A CB -1.620 17.368 19.000 -0.020 0.000 0.822 51 A HN 0.963 nan 8.150 nan 0.000 0.447 52 A N -0.344 122.470 122.820 -0.009 0.000 1.877 52 A HA 0.129 4.445 4.320 -0.008 0.000 0.216 52 A C 2.551 180.125 177.584 -0.017 0.000 1.186 52 A CA 2.375 54.406 52.037 -0.011 0.000 0.620 52 A CB -1.131 17.867 19.000 -0.003 0.000 0.822 52 A HN 1.176 nan 8.150 nan 0.000 0.443 53 A N -0.165 122.645 122.820 -0.016 0.000 1.902 53 A HA -0.080 4.235 4.320 -0.008 0.000 0.217 53 A C 2.129 179.685 177.584 -0.048 0.000 1.181 53 A CA 1.528 53.544 52.037 -0.035 0.000 0.623 53 A CB -0.625 18.344 19.000 -0.051 0.000 0.818 53 A HN 0.510 nan 8.150 nan 0.000 0.443 54 I N -0.269 120.276 120.570 -0.043 0.000 2.226 54 I HA -0.285 3.880 4.170 -0.008 0.000 0.245 54 I C 2.938 179.033 176.117 -0.036 0.000 1.100 54 I CA 1.108 62.385 61.300 -0.038 0.000 1.374 54 I CB -0.343 37.638 38.000 -0.031 0.000 1.057 54 I HN 0.361 nan 8.210 nan 0.000 0.413 55 A N 0.088 122.888 122.820 -0.034 0.000 1.969 55 A HA -0.217 4.098 4.320 -0.008 0.000 0.218 55 A C 2.160 179.723 177.584 -0.036 0.000 1.169 55 A CA 1.392 53.408 52.037 -0.034 0.000 0.635 55 A CB -0.462 18.519 19.000 -0.032 0.000 0.810 55 A HN 0.513 nan 8.150 nan 0.000 0.445 56 Q N -0.301 119.478 119.800 -0.035 0.000 2.425 56 Q HA 0.048 4.383 4.340 -0.008 0.000 0.204 56 Q C 0.302 176.274 176.000 -0.046 0.000 0.933 56 Q CA -0.278 55.503 55.803 -0.036 0.000 0.939 56 Q CB 0.041 28.762 28.738 -0.030 0.000 1.044 56 Q HN 0.539 nan 8.270 nan 0.000 0.513 57 N N 0.714 119.382 118.700 -0.052 0.000 2.405 57 N HA 0.072 4.807 4.740 -0.008 0.000 0.260 57 N C 0.299 175.753 175.510 -0.093 0.000 1.152 57 N CA 0.069 53.078 53.050 -0.069 0.000 0.948 57 N CB 1.251 39.706 38.487 -0.054 0.000 1.111 57 N HN 0.159 nan 8.380 nan 0.000 0.485 58 A N 5.152 127.908 122.820 -0.108 0.000 1.969 58 A HA -0.132 4.183 4.320 -0.008 0.000 0.218 58 A C 2.175 179.643 177.584 -0.195 0.000 1.169 58 A CA 1.115 53.081 52.037 -0.119 0.000 0.635 58 A CB -0.164 18.777 19.000 -0.098 0.000 0.810 58 A HN 0.804 nan 8.150 nan 0.000 0.445 59 M N -0.902 118.501 119.600 -0.328 0.000 2.229 59 M HA -0.097 4.378 4.480 -0.008 0.000 0.264 59 M C 2.046 177.960 176.300 -0.643 0.000 1.063 59 M CA 1.064 55.963 55.300 -0.668 0.000 1.114 59 M CB -0.346 31.559 32.600 -1.159 0.000 1.387 59 M HN 0.251 nan 8.290 nan 0.000 0.420 60 V N -0.333 119.399 119.914 -0.304 0.000 2.307 60 V HA -0.229 3.886 4.120 -0.008 0.000 0.245 60 V C 2.349 178.427 176.094 -0.028 0.000 1.045 60 V CA 2.005 64.292 62.300 -0.022 0.000 1.024 60 V CB -0.647 31.182 31.823 0.010 0.000 0.651 60 V HN 0.417 nan 8.190 nan 0.000 0.449 61 S N -0.494 115.167 115.700 -0.065 0.000 2.359 61 S HA -0.276 4.189 4.470 -0.008 0.000 0.224 61 S C 2.021 176.606 174.600 -0.025 0.000 1.035 61 S CA 1.984 60.159 58.200 -0.042 0.000 1.018 61 S CB -0.350 62.822 63.200 -0.047 0.000 0.876 61 S HN 0.588 nan 8.310 nan 0.000 0.448 62 K N 0.319 120.692 120.400 -0.046 0.000 2.032 62 K HA -0.242 4.073 4.320 -0.008 0.000 0.209 62 K C 2.180 178.818 176.600 0.063 0.000 1.048 62 K CA 1.778 58.059 56.287 -0.010 0.000 0.927 62 K CB -0.254 32.215 32.500 -0.051 0.000 0.712 62 K HN 0.364 nan 8.250 nan 0.000 0.441 63 H N -0.441 118.629 119.070 -0.001 0.000 2.423 63 H HA 0.019 4.570 4.556 -0.009 0.000 0.297 63 H C 1.796 177.170 175.328 0.077 0.000 1.075 63 H CA 1.839 57.948 56.048 0.102 0.000 1.342 63 H CB -0.446 29.463 29.762 0.246 0.000 1.395 63 H HN 0.382 nan 8.280 nan 0.000 0.530 64 G N -1.177 107.596 108.800 -0.046 0.000 2.422 64 G HA2 -0.252 3.704 3.960 -0.008 0.000 0.218 64 G HA3 -0.252 3.704 3.960 -0.008 0.000 0.218 64 G C 1.737 176.589 174.900 -0.080 0.000 1.146 64 G CA 1.265 46.311 45.100 -0.090 0.000 0.769 64 G HN 0.460 nan 8.290 nan 0.000 0.547 65 T N 0.933 115.470 114.554 -0.028 0.000 2.821 65 T HA -0.099 4.246 4.350 -0.008 0.000 0.267 65 T C 2.626 177.341 174.700 0.024 0.000 1.046 65 T CA 1.695 63.808 62.100 0.021 0.000 1.139 65 T CB -0.469 68.432 68.868 0.055 0.000 0.871 65 T HN 0.278 nan 8.240 nan 0.000 0.454 66 T N 2.230 116.780 114.554 -0.006 0.000 2.708 66 T HA 0.009 4.354 4.350 -0.008 0.000 0.266 66 T C 1.976 176.660 174.700 -0.028 0.000 1.037 66 T CA 0.945 63.053 62.100 0.013 0.000 1.146 66 T CB -0.420 68.481 68.868 0.054 0.000 0.865 66 T HN 0.315 nan 8.240 nan 0.000 0.435 67 I N 0.383 120.865 120.570 -0.148 0.000 2.179 67 I HA -0.148 4.017 4.170 -0.008 0.000 0.242 67 I C 2.317 178.402 176.117 -0.052 0.000 1.088 67 I CA 0.916 62.152 61.300 -0.106 0.000 1.357 67 I CB -0.310 37.599 38.000 -0.152 0.000 1.051 67 I HN 0.162 nan 8.210 nan 0.000 0.409 68 L N 0.994 122.163 121.223 -0.089 0.000 2.046 68 L HA -0.215 4.120 4.340 -0.008 0.000 0.208 68 L C 1.939 178.718 176.870 -0.153 0.000 1.077 68 L CA 2.004 56.727 54.840 -0.195 0.000 0.747 68 L CB -0.937 40.880 42.059 -0.403 0.000 0.896 68 L HN 0.204 nan 8.230 nan 0.000 0.432 69 N N -1.021 117.714 118.700 0.059 0.000 2.223 69 N HA -0.123 4.612 4.740 -0.008 0.000 0.185 69 N C 1.689 177.301 175.510 0.170 0.000 1.016 69 N CA 0.987 54.196 53.050 0.265 0.000 0.863 69 N CB -0.346 38.283 38.487 0.237 0.000 0.983 69 N HN 0.474 nan 8.380 nan 0.000 0.429 70 G N 0.029 108.894 108.800 0.109 0.000 2.559 70 G HA2 -0.125 3.830 3.960 -0.008 0.000 0.216 70 G HA3 -0.125 3.830 3.960 -0.008 0.000 0.216 70 G C 1.197 176.202 174.900 0.174 0.000 1.126 70 G CA 0.298 45.478 45.100 0.134 0.000 0.778 70 G HN 0.228 nan 8.290 nan 0.000 0.543 71 L N -0.085 121.201 121.223 0.104 0.000 2.446 71 L HA 0.105 4.440 4.340 -0.008 0.000 0.219 71 L C 1.974 178.842 176.870 -0.003 0.000 1.116 71 L CA 0.064 54.944 54.840 0.067 0.000 0.844 71 L CB -0.044 41.995 42.059 -0.033 0.000 0.970 71 L HN -0.002 nan 8.230 nan 0.000 0.457 72 D N 1.045 121.472 120.400 0.045 0.000 2.149 72 D HA -0.200 4.435 4.640 -0.008 0.000 0.198 72 D C 2.212 178.494 176.300 -0.030 0.000 0.990 72 D CA 1.189 55.201 54.000 0.019 0.000 0.839 72 D CB -0.042 40.818 40.800 0.100 0.000 0.948 72 D HN 0.407 nan 8.370 nan 0.000 0.460 73 R N 0.779 121.256 120.500 -0.038 0.000 2.152 73 R HA 0.034 4.370 4.340 -0.008 0.000 0.232 73 R C 2.036 178.258 176.300 -0.131 0.000 1.117 73 R CA 1.437 57.467 56.100 -0.117 0.000 0.981 73 R CB -0.357 29.817 30.300 -0.210 0.000 0.870 73 R HN 0.077 nan 8.270 nan 0.000 0.451 74 A N 1.430 124.221 122.820 -0.047 0.000 1.898 74 A HA 0.036 4.352 4.320 -0.008 0.000 0.214 74 A C 2.375 180.027 177.584 0.115 0.000 1.183 74 A CA 1.035 53.117 52.037 0.075 0.000 0.622 74 A CB -0.295 18.851 19.000 0.243 0.000 0.824 74 A HN 0.147 nan 8.150 nan 0.000 0.444 75 V N 0.389 120.303 119.914 -0.000 0.000 2.407 75 V HA -0.254 3.861 4.120 -0.008 0.000 0.248 75 V C 2.493 178.492 176.094 -0.158 0.000 1.055 75 V CA 2.316 64.484 62.300 -0.221 0.000 1.049 75 V CB -0.635 30.972 31.823 -0.360 0.000 0.662 75 V HN 0.621 nan 8.190 nan 0.000 0.455 76 K N 0.107 120.446 120.400 -0.102 0.000 2.097 76 K HA -0.142 4.173 4.320 -0.008 0.000 0.205 76 K C 0.893 177.448 176.600 -0.075 0.000 1.050 76 K CA 1.312 57.549 56.287 -0.083 0.000 0.938 76 K CB 0.072 32.532 32.500 -0.066 0.000 0.718 76 K HN 0.437 nan 8.250 nan 0.000 0.442 77 N N 0.324 118.984 118.700 -0.066 0.000 2.690 77 N HA 0.134 4.869 4.740 -0.008 0.000 0.255 77 N C -0.101 175.398 175.510 -0.018 0.000 1.195 77 N CA -0.081 52.943 53.050 -0.044 0.000 0.790 77 N CB 0.638 39.104 38.487 -0.036 0.000 1.216 77 N HN 0.031 nan 8.380 nan 0.000 0.528 78 M N -0.260 119.305 119.600 -0.058 0.000 2.549 78 M HA -0.012 4.464 4.480 -0.008 0.000 0.260 78 M C 0.145 176.577 176.300 0.221 0.000 1.076 78 M CA 0.995 56.260 55.300 -0.059 0.000 1.090 78 M CB 0.232 32.496 32.600 -0.559 0.000 1.418 78 M HN 0.210 nan 8.290 nan 0.000 0.486 79 D N -0.335 120.174 120.400 0.181 0.000 2.349 79 D HA 0.009 4.644 4.640 -0.008 0.000 0.214 79 D C 0.071 176.455 176.300 0.139 0.000 1.063 79 D CA 0.728 54.867 54.000 0.231 0.000 0.847 79 D CB 0.219 41.121 40.800 0.171 0.000 0.933 79 D HN 0.261 nan 8.370 nan 0.000 0.513 80 D N -0.291 120.166 120.400 0.095 0.000 2.760 80 D HA 0.181 4.817 4.640 -0.008 0.000 0.314 80 D C 1.559 177.873 176.300 0.024 0.000 1.464 80 D CA -0.129 53.899 54.000 0.046 0.000 0.797 80 D CB 0.148 40.954 40.800 0.011 0.000 1.149 80 D HN -0.061 nan 8.370 nan 0.000 0.455 81 I N -0.404 120.209 120.570 0.072 0.000 2.286 81 I HA -0.225 3.940 4.170 -0.008 0.000 0.248 81 I C 2.001 178.178 176.117 0.100 0.000 1.115 81 I CA 1.072 62.418 61.300 0.077 0.000 1.392 81 I CB -0.210 37.874 38.000 0.139 0.000 1.065 81 I HN 0.108 nan 8.210 nan 0.000 0.418 82 T N 0.859 115.461 114.554 0.080 0.000 2.622 82 T HA -0.152 4.193 4.350 -0.008 0.000 0.266 82 T C 1.746 176.476 174.700 0.049 0.000 1.047 82 T CA 1.643 63.785 62.100 0.070 0.000 1.159 82 T CB -0.320 68.576 68.868 0.046 0.000 0.863 82 T HN 0.297 nan 8.240 nan 0.000 0.422 83 N N 0.831 119.542 118.700 0.018 0.000 2.120 83 N HA -0.068 4.667 4.740 -0.008 0.000 0.188 83 N C 2.077 177.563 175.510 -0.040 0.000 1.024 83 N CA 1.336 54.384 53.050 -0.003 0.000 0.852 83 N CB -0.892 37.589 38.487 -0.009 0.000 1.003 83 N HN 0.360 nan 8.380 nan 0.000 0.424 84 T N -0.012 114.482 114.554 -0.100 0.000 2.803 84 T HA -0.119 4.226 4.350 -0.008 0.000 0.269 84 T C 1.107 175.623 174.700 -0.307 0.000 1.052 84 T CA 1.097 63.055 62.100 -0.237 0.000 1.136 84 T CB -0.243 68.404 68.868 -0.369 0.000 0.864 84 T HN 0.300 nan 8.240 nan 0.000 0.467 85 Y N 0.373 120.647 120.300 -0.044 0.000 2.457 85 Y HA 0.562 5.108 4.550 -0.006 0.000 0.263 85 Y C 2.113 177.991 175.900 -0.036 0.000 1.164 85 Y CA -0.882 57.183 58.100 -0.059 0.000 1.274 85 Y CB -0.590 37.803 38.460 -0.112 0.000 1.097 85 Y HN 0.160 nan 8.280 nan 0.000 0.523 86 A N 0.361 123.235 122.820 0.090 0.000 1.873 86 A HA -0.291 4.024 4.320 -0.008 0.000 0.218 86 A C 2.171 179.790 177.584 0.057 0.000 1.193 86 A CA 2.242 54.317 52.037 0.064 0.000 0.629 86 A CB -0.554 18.465 19.000 0.033 0.000 0.826 86 A HN 0.495 nan 8.150 nan 0.000 0.447 87 E N -1.018 119.209 120.200 0.045 0.000 2.077 87 E HA -0.179 4.166 4.350 -0.008 0.000 0.193 87 E C 1.861 178.503 176.600 0.070 0.000 0.989 87 E CA 1.125 57.548 56.400 0.038 0.000 0.800 87 E CB -0.158 29.555 29.700 0.022 0.000 0.746 87 E HN 0.405 nan 8.360 nan 0.000 0.452 88 L N 0.443 121.739 121.223 0.123 0.000 2.141 88 L HA -0.116 4.220 4.340 -0.008 0.000 0.209 88 L C 2.365 179.378 176.870 0.238 0.000 1.094 88 L CA 1.696 56.658 54.840 0.203 0.000 0.763 88 L CB -0.655 41.567 42.059 0.272 0.000 0.908 88 L HN 0.065 nan 8.230 nan 0.000 0.437 89 S N -1.613 114.170 115.700 0.138 0.000 2.368 89 S HA -0.132 4.333 4.470 -0.008 0.000 0.224 89 S C 1.999 176.625 174.600 0.043 0.000 1.029 89 S CA 1.435 59.711 58.200 0.127 0.000 0.988 89 S CB -0.254 63.015 63.200 0.115 0.000 0.838 89 S HN 0.259 nan 8.310 nan 0.000 0.462 90 V N 1.950 121.865 119.914 0.001 0.000 2.343 90 V HA -0.115 4.001 4.120 -0.008 0.000 0.247 90 V C 2.419 178.454 176.094 -0.098 0.000 1.051 90 V CA 1.780 64.033 62.300 -0.080 0.000 1.036 90 V CB -0.739 31.058 31.823 -0.042 0.000 0.654 90 V HN 0.490 nan 8.190 nan 0.000 0.451 91 L N -0.215 120.992 121.223 -0.027 0.000 1.989 91 L HA -0.213 4.123 4.340 -0.008 0.000 0.211 91 L C 2.417 179.209 176.870 -0.130 0.000 1.071 91 L CA 2.210 57.006 54.840 -0.073 0.000 0.749 91 L CB -0.736 41.299 42.059 -0.041 0.000 0.890 91 L HN 0.379 nan 8.230 nan 0.000 0.431 92 H N -1.743 117.302 119.070 -0.042 0.000 2.387 92 H HA -0.118 4.433 4.556 -0.008 0.000 0.299 92 H C 2.484 177.744 175.328 -0.114 0.000 1.090 92 H CA 1.567 57.632 56.048 0.028 0.000 1.332 92 H CB -0.168 29.797 29.762 0.339 0.000 1.386 92 H HN 0.432 nan 8.280 nan 0.000 0.516 93 S N 0.070 115.589 115.700 -0.302 0.000 2.329 93 S HA -0.124 4.341 4.470 -0.008 0.000 0.215 93 S C 1.892 176.275 174.600 -0.361 0.000 1.031 93 S CA 1.272 59.065 58.200 -0.678 0.000 0.985 93 S CB -0.001 62.483 63.200 -1.194 0.000 0.917 93 S HN 0.508 nan 8.310 nan 0.000 0.441 94 E N 0.261 120.263 120.200 -0.329 0.000 2.230 94 E HA -0.003 4.342 4.350 -0.008 0.000 0.192 94 E C 2.071 178.383 176.600 -0.481 0.000 0.987 94 E CA 0.623 56.854 56.400 -0.282 0.000 0.841 94 E CB 0.046 29.659 29.700 -0.144 0.000 0.783 94 E HN 0.467 nan 8.360 nan 0.000 0.481 95 K N 0.701 120.835 120.400 -0.443 0.000 2.190 95 K HA 0.076 4.392 4.320 -0.008 0.000 0.202 95 K C 1.893 178.212 176.600 -0.467 0.000 1.045 95 K CA 0.190 56.250 56.287 -0.379 0.000 0.976 95 K CB 0.315 32.697 32.500 -0.197 0.000 0.849 95 K HN 0.007 nan 8.250 nan 0.000 0.468 96 L N 0.152 121.137 121.223 -0.397 0.000 2.375 96 L HA 0.057 4.392 4.340 -0.008 0.000 0.215 96 L C -0.083 176.708 176.870 -0.131 0.000 1.108 96 L CA 0.142 54.830 54.840 -0.254 0.000 0.830 96 L CB -0.318 41.577 42.059 -0.273 0.000 0.959 96 L HN 0.346 nan 8.230 nan 0.000 0.457 97 H N -0.677 118.389 119.070 -0.006 0.000 2.756 97 H HA -0.103 4.448 4.556 -0.008 0.000 0.315 97 H C -0.329 175.058 175.328 0.097 0.000 1.210 97 H CA 0.112 56.198 56.048 0.063 0.000 1.150 97 H CB -2.071 27.736 29.762 0.075 0.000 1.463 97 H HN 0.069 nan 8.280 nan 0.000 0.427 98 V N 1.265 121.199 119.914 0.033 0.000 2.465 98 V HA 0.045 4.160 4.120 -0.008 0.000 0.279 98 V C 1.060 177.103 176.094 -0.085 0.000 1.045 98 V CA -0.544 61.567 62.300 -0.316 0.000 0.938 98 V CB 1.937 33.480 31.823 -0.467 0.000 0.986 98 V HN 0.296 nan 8.190 nan 0.000 0.467 99 D N 7.984 128.348 120.400 -0.060 0.000 2.382 99 D HA 0.078 4.713 4.640 -0.008 0.000 0.259 99 D C -1.080 174.929 176.300 -0.485 0.000 1.224 99 D CA -1.724 52.206 54.000 -0.118 0.000 0.894 99 D CB 1.702 42.523 40.800 0.035 0.000 1.127 99 D HN 0.281 nan 8.370 nan 0.000 0.487 100 P HA -0.153 nan 4.420 nan 0.000 0.221 100 P C 0.842 177.821 177.300 -0.535 0.000 1.145 100 P CA 0.742 63.311 63.100 -0.886 0.000 0.795 100 P CB 0.380 31.604 31.700 -0.794 0.000 0.775 101 D N 0.294 120.499 120.400 -0.325 0.000 2.218 101 D HA -0.147 4.489 4.640 -0.008 0.000 0.204 101 D C 1.650 177.861 176.300 -0.150 0.000 0.976 101 D CA 1.093 54.991 54.000 -0.170 0.000 0.853 101 D CB -0.648 40.091 40.800 -0.102 0.000 0.939 101 D HN 0.178 nan 8.370 nan 0.000 0.481 102 N N -1.151 117.415 118.700 -0.224 0.000 2.289 102 N HA -0.126 4.609 4.740 -0.008 0.000 0.184 102 N C 0.996 176.448 175.510 -0.096 0.000 1.016 102 N CA 0.474 53.444 53.050 -0.133 0.000 0.872 102 N CB -0.080 38.345 38.487 -0.104 0.000 0.973 102 N HN 0.168 nan 8.380 nan 0.000 0.433 103 F N 1.575 121.480 119.950 -0.075 0.000 2.146 103 F HA -0.055 4.469 4.527 -0.005 0.000 0.298 103 F C 2.334 178.078 175.800 -0.093 0.000 1.096 103 F CA 0.801 58.736 58.000 -0.109 0.000 1.275 103 F CB -0.581 38.313 39.000 -0.177 0.000 1.008 103 F HN -0.060 nan 8.300 nan 0.000 0.480 104 K N 0.681 121.127 120.400 0.077 0.000 2.057 104 K HA -0.139 4.177 4.320 -0.008 0.000 0.207 104 K C 2.082 178.674 176.600 -0.013 0.000 1.049 104 K CA 1.131 57.429 56.287 0.018 0.000 0.931 104 K CB -0.364 32.126 32.500 -0.015 0.000 0.714 104 K HN 0.275 nan 8.250 nan 0.000 0.440 105 L N 1.096 122.264 121.223 -0.091 0.000 2.056 105 L HA -0.193 4.143 4.340 -0.008 0.000 0.207 105 L C 2.544 179.416 176.870 0.003 0.000 1.078 105 L CA 0.520 55.221 54.840 -0.232 0.000 0.749 105 L CB -0.491 41.238 42.059 -0.550 0.000 0.901 105 L HN 0.280 nan 8.230 nan 0.000 0.433 106 L N 0.494 121.753 121.223 0.061 0.000 2.046 106 L HA -0.162 4.173 4.340 -0.008 0.000 0.208 106 L C 2.711 179.653 176.870 0.119 0.000 1.077 106 L CA 2.163 57.073 54.840 0.116 0.000 0.747 106 L CB -0.916 41.227 42.059 0.141 0.000 0.896 106 L HN 0.234 nan 8.230 nan 0.000 0.432 107 A N -0.338 122.541 122.820 0.099 0.000 1.940 107 A HA -0.239 4.076 4.320 -0.008 0.000 0.219 107 A C 1.894 179.579 177.584 0.168 0.000 1.176 107 A CA 1.858 53.960 52.037 0.108 0.000 0.631 107 A CB -0.585 18.441 19.000 0.044 0.000 0.814 107 A HN 0.481 nan 8.150 nan 0.000 0.446 108 D N -0.590 119.900 120.400 0.150 0.000 2.117 108 D HA -0.108 4.528 4.640 -0.008 0.000 0.197 108 D C 2.006 178.420 176.300 0.190 0.000 0.987 108 D CA 1.311 55.421 54.000 0.184 0.000 0.829 108 D CB -0.559 40.352 40.800 0.185 0.000 0.961 108 D HN 0.450 nan 8.370 nan 0.000 0.460 109 C N 0.287 119.700 119.300 0.188 0.000 2.440 109 C HA -0.050 4.405 4.460 -0.008 0.000 0.278 109 C C 2.636 177.682 174.990 0.094 0.000 1.295 109 C CA -0.075 59.024 59.018 0.135 0.000 1.738 109 C CB -0.892 26.926 27.740 0.131 0.000 1.987 109 C HN 0.315 nan 8.230 nan 0.000 0.492 110 L N 1.174 122.479 121.223 0.137 0.000 2.046 110 L HA -0.121 4.214 4.340 -0.008 0.000 0.208 110 L C 2.507 179.452 176.870 0.126 0.000 1.077 110 L CA 2.203 57.132 54.840 0.149 0.000 0.747 110 L CB -1.258 40.960 42.059 0.265 0.000 0.896 110 L HN 0.271 nan 8.230 nan 0.000 0.432 111 T N 0.151 114.862 114.554 0.263 0.000 2.720 111 T HA -0.144 4.202 4.350 -0.008 0.000 0.268 111 T C 1.965 176.602 174.700 -0.105 0.000 1.037 111 T CA 1.607 63.816 62.100 0.181 0.000 1.144 111 T CB -0.216 68.887 68.868 0.391 0.000 0.864 111 T HN 0.184 nan 8.240 nan 0.000 0.444 112 I N 0.986 121.543 120.570 -0.020 0.000 2.252 112 I HA -0.085 4.080 4.170 -0.008 0.000 0.245 112 I C 2.541 178.564 176.117 -0.155 0.000 1.102 112 I CA 0.980 62.239 61.300 -0.068 0.000 1.385 112 I CB -1.365 36.631 38.000 -0.007 0.000 1.064 112 I HN 0.133 nan 8.210 nan 0.000 0.414 113 V N 0.461 120.291 119.914 -0.140 0.000 2.358 113 V HA -0.205 3.910 4.120 -0.008 0.000 0.246 113 V C 2.668 178.591 176.094 -0.286 0.000 1.047 113 V CA 1.176 63.372 62.300 -0.174 0.000 1.035 113 V CB -0.475 31.275 31.823 -0.121 0.000 0.658 113 V HN 0.175 nan 8.190 nan 0.000 0.452 114 V N 0.303 119.987 119.914 -0.384 0.000 2.343 114 V HA -0.245 3.870 4.120 -0.008 0.000 0.247 114 V C 2.708 178.423 176.094 -0.631 0.000 1.051 114 V CA 1.937 63.928 62.300 -0.515 0.000 1.036 114 V CB -1.072 30.273 31.823 -0.795 0.000 0.654 114 V HN 0.558 nan 8.190 nan 0.000 0.451 115 A N 0.069 122.380 122.820 -0.849 0.000 1.908 115 A HA -0.159 4.156 4.320 -0.008 0.000 0.218 115 A C 2.423 179.826 177.584 -0.301 0.000 1.181 115 A CA 2.198 53.788 52.037 -0.744 0.000 0.627 115 A CB -0.796 17.926 19.000 -0.463 0.000 0.818 115 A HN 0.579 nan 8.150 nan 0.000 0.445 116 A N -0.302 122.363 122.820 -0.258 0.000 1.930 116 A HA -0.120 4.196 4.320 -0.008 0.000 0.217 116 A C 2.166 179.614 177.584 -0.225 0.000 1.175 116 A CA 2.082 54.010 52.037 -0.182 0.000 0.627 116 A CB -0.407 18.499 19.000 -0.158 0.000 0.815 116 A HN 0.499 nan 8.150 nan 0.000 0.443 117 R N -0.746 119.544 120.500 -0.351 0.000 2.075 117 R HA -0.020 4.315 4.340 -0.008 0.000 0.232 117 R C 1.166 177.092 176.300 -0.622 0.000 1.126 117 R CA 1.929 57.702 56.100 -0.545 0.000 0.963 117 R CB -0.750 29.075 30.300 -0.791 0.000 0.858 117 R HN 0.480 nan 8.270 nan 0.000 0.435 118 F N -0.324 119.534 119.950 -0.154 0.000 2.746 118 F HA 0.372 4.894 4.527 -0.009 0.000 0.297 118 F C 1.781 177.575 175.800 -0.011 0.000 1.113 118 F CA 0.288 58.248 58.000 -0.067 0.000 1.367 118 F CB 0.072 39.053 39.000 -0.032 0.000 1.111 118 F HN 0.339 nan 8.300 nan 0.000 0.590 119 G N 0.951 109.809 108.800 0.096 0.000 2.651 119 G HA2 -0.417 3.538 3.960 -0.008 0.000 0.315 119 G HA3 -0.417 3.538 3.960 -0.008 0.000 0.315 119 G C 1.380 176.371 174.900 0.150 0.000 1.258 119 G CA 0.739 45.893 45.100 0.090 0.000 1.002 119 G HN 0.233 nan 8.290 nan 0.000 0.551 120 S N 0.753 116.519 115.700 0.110 0.000 2.419 120 S HA 0.004 4.469 4.470 -0.008 0.000 0.235 120 S C 2.678 177.349 174.600 0.118 0.000 1.019 120 S CA 2.147 60.408 58.200 0.101 0.000 0.982 120 S CB -0.523 62.718 63.200 0.068 0.000 0.789 120 S HN 1.579 nan 8.310 nan 0.000 0.490 121 A N 0.278 123.186 122.820 0.147 0.000 2.119 121 A HA 0.118 4.433 4.320 -0.008 0.000 0.217 121 A C 0.923 178.591 177.584 0.141 0.000 1.153 121 A CA 0.413 52.525 52.037 0.126 0.000 0.692 121 A CB -0.478 18.600 19.000 0.130 0.000 0.799 121 A HN 0.433 nan 8.150 nan 0.000 0.458 122 F N 3.050 123.023 119.950 0.040 0.000 2.661 122 F HA 0.233 4.755 4.527 -0.009 0.000 0.356 122 F C 1.254 177.074 175.800 0.033 0.000 1.244 122 F CA -0.223 57.784 58.000 0.012 0.000 1.290 122 F CB -0.623 38.398 39.000 0.036 0.000 1.677 122 F HN 0.180 nan 8.300 nan 0.000 0.649 123 T N -0.642 113.838 114.554 -0.123 0.000 2.726 123 T HA 0.265 4.611 4.350 -0.008 0.000 0.294 123 T C 1.635 176.213 174.700 -0.204 0.000 1.013 123 T CA -0.218 61.821 62.100 -0.101 0.000 0.996 123 T CB 0.993 69.839 68.868 -0.037 0.000 1.016 123 T HN 0.417 nan 8.240 nan 0.000 0.529 124 G N -0.011 108.730 108.800 -0.099 0.000 2.422 124 G HA2 -0.143 3.813 3.960 -0.008 0.000 0.218 124 G HA3 -0.143 3.813 3.960 -0.008 0.000 0.218 124 G C 1.308 176.164 174.900 -0.074 0.000 1.146 124 G CA 0.667 45.717 45.100 -0.083 0.000 0.769 124 G HN 0.775 nan 8.290 nan 0.000 0.547 125 E N 0.060 120.235 120.200 -0.042 0.000 2.072 125 E HA -0.041 4.304 4.350 -0.008 0.000 0.191 125 E C 2.747 179.449 176.600 0.169 0.000 0.985 125 E CA 0.621 57.043 56.400 0.038 0.000 0.801 125 E CB -0.406 29.257 29.700 -0.061 0.000 0.750 125 E HN 0.263 nan 8.360 nan 0.000 0.452 126 V N 0.819 120.750 119.914 0.029 0.000 2.358 126 V HA -0.270 3.846 4.120 -0.008 0.000 0.246 126 V C 2.464 178.393 176.094 -0.277 0.000 1.047 126 V CA 1.968 64.200 62.300 -0.112 0.000 1.035 126 V CB -0.472 31.184 31.823 -0.278 0.000 0.658 126 V HN 0.309 nan 8.190 nan 0.000 0.452 127 Q N -0.057 119.409 119.800 -0.557 0.000 2.084 127 Q HA -0.225 4.110 4.340 -0.008 0.000 0.202 127 Q C 2.274 178.302 176.000 0.047 0.000 0.978 127 Q CA 2.001 57.558 55.803 -0.410 0.000 0.844 127 Q CB -0.263 28.273 28.738 -0.337 0.000 0.898 127 Q HN 0.630 nan 8.270 nan 0.000 0.426 128 A N 0.790 123.640 122.820 0.049 0.000 1.883 128 A HA -0.158 4.157 4.320 -0.008 0.000 0.217 128 A C 2.276 179.979 177.584 0.200 0.000 1.186 128 A CA 1.863 53.975 52.037 0.125 0.000 0.624 128 A CB -1.011 18.052 19.000 0.105 0.000 0.822 128 A HN 0.567 nan 8.150 nan 0.000 0.444 129 A N -1.457 121.499 122.820 0.227 0.000 1.898 129 A HA 0.002 4.317 4.320 -0.008 0.000 0.216 129 A C 2.062 179.830 177.584 0.306 0.000 1.181 129 A CA 1.570 53.767 52.037 0.267 0.000 0.620 129 A CB -0.698 18.402 19.000 0.168 0.000 0.819 129 A HN 0.633 nan 8.150 nan 0.000 0.442 130 F N 0.760 120.809 119.950 0.166 0.000 2.102 130 F HA -0.189 4.332 4.527 -0.009 0.000 0.298 130 F C 2.528 178.530 175.800 0.337 0.000 1.105 130 F CA 2.223 60.383 58.000 0.267 0.000 1.239 130 F CB -0.368 38.818 39.000 0.309 0.000 0.991 130 F HN 0.305 nan 8.300 nan 0.000 0.474 131 Q N -0.045 119.933 119.800 0.296 0.000 2.167 131 Q HA -0.224 4.111 4.340 -0.008 0.000 0.202 131 Q C 2.266 178.345 176.000 0.130 0.000 0.970 131 Q CA 1.541 57.450 55.803 0.176 0.000 0.855 131 Q CB -0.266 28.602 28.738 0.218 0.000 0.911 131 Q HN 0.436 nan 8.270 nan 0.000 0.438 132 K N 0.417 120.943 120.400 0.210 0.000 2.026 132 K HA -0.181 4.134 4.320 -0.008 0.000 0.208 132 K C 1.897 178.709 176.600 0.353 0.000 1.048 132 K CA 1.102 57.535 56.287 0.243 0.000 0.929 132 K CB -0.154 32.533 32.500 0.312 0.000 0.713 132 K HN 0.102 nan 8.250 nan 0.000 0.439 133 F N 1.382 121.478 119.950 0.243 0.000 2.102 133 F HA -0.215 4.307 4.527 -0.008 0.000 0.298 133 F C 2.032 177.830 175.800 -0.003 0.000 1.105 133 F CA 1.421 59.513 58.000 0.153 0.000 1.239 133 F CB -0.151 38.792 39.000 -0.093 0.000 0.991 133 F HN 0.008 nan 8.300 nan 0.000 0.474 134 M N 0.573 120.052 119.600 -0.202 0.000 2.213 134 M HA -0.109 4.366 4.480 -0.008 0.000 0.263 134 M C 2.494 178.659 176.300 -0.224 0.000 1.062 134 M CA 1.506 56.609 55.300 -0.328 0.000 1.105 134 M CB -2.080 30.349 32.600 -0.285 0.000 1.385 134 M HN 0.350 nan 8.290 nan 0.000 0.417 135 A N -0.324 122.436 122.820 -0.099 0.000 1.933 135 A HA -0.066 4.249 4.320 -0.008 0.000 0.218 135 A C 2.441 179.971 177.584 -0.090 0.000 1.175 135 A CA 1.595 53.594 52.037 -0.063 0.000 0.628 135 A CB -0.840 18.155 19.000 -0.008 0.000 0.814 135 A HN 0.300 nan 8.150 nan 0.000 0.444 136 V N -0.524 119.341 119.914 -0.082 0.000 2.358 136 V HA -0.194 3.922 4.120 -0.008 0.000 0.246 136 V C 2.553 178.547 176.094 -0.167 0.000 1.047 136 V CA 1.804 64.066 62.300 -0.064 0.000 1.035 136 V CB -0.669 31.210 31.823 0.093 0.000 0.658 136 V HN 0.365 nan 8.190 nan 0.000 0.452 137 V N -0.234 119.473 119.914 -0.346 0.000 2.295 137 V HA -0.224 3.891 4.120 -0.008 0.000 0.246 137 V C 2.449 178.279 176.094 -0.440 0.000 1.049 137 V CA 1.959 63.979 62.300 -0.465 0.000 1.024 137 V CB -0.431 31.001 31.823 -0.652 0.000 0.648 137 V HN 0.399 nan 8.190 nan 0.000 0.447 138 V N -0.447 119.274 119.914 -0.322 0.000 2.332 138 V HA -0.273 3.842 4.120 -0.008 0.000 0.248 138 V C 2.674 178.674 176.094 -0.156 0.000 1.055 138 V CA 2.419 64.582 62.300 -0.228 0.000 1.038 138 V CB -0.678 31.087 31.823 -0.097 0.000 0.651 138 V HN 0.610 nan 8.190 nan 0.000 0.450 139 S N -0.818 114.811 115.700 -0.119 0.000 2.356 139 S HA -0.229 4.236 4.470 -0.008 0.000 0.223 139 S C 2.344 176.905 174.600 -0.064 0.000 1.032 139 S CA 2.095 60.254 58.200 -0.067 0.000 1.005 139 S CB -0.387 62.783 63.200 -0.050 0.000 0.867 139 S HN 0.589 nan 8.310 nan 0.000 0.449 140 S N 0.593 116.237 115.700 -0.094 0.000 2.368 140 S HA 0.014 4.479 4.470 -0.008 0.000 0.225 140 S C 1.843 176.393 174.600 -0.083 0.000 1.030 140 S CA 1.325 59.497 58.200 -0.047 0.000 0.999 140 S CB -0.561 62.650 63.200 0.017 0.000 0.844 140 S HN 0.577 nan 8.310 nan 0.000 0.459 141 L N 0.388 121.440 121.223 -0.285 0.000 2.191 141 L HA -0.001 4.334 4.340 -0.008 0.000 0.212 141 L C 2.369 179.230 176.870 -0.016 0.000 1.103 141 L CA 1.147 55.742 54.840 -0.409 0.000 0.769 141 L CB -0.490 40.888 42.059 -1.136 0.000 0.908 141 L HN 0.490 nan 8.230 nan 0.000 0.438 142 G N -1.567 107.274 108.800 0.068 0.000 3.126 142 G HA2 -0.042 3.913 3.960 -0.008 0.000 0.224 142 G HA3 -0.042 3.913 3.960 -0.008 0.000 0.224 142 G C 1.449 176.481 174.900 0.220 0.000 1.142 142 G CA -0.292 44.905 45.100 0.162 0.000 0.759 142 G HN 0.145 nan 8.290 nan 0.000 0.550 143 K N 0.105 120.598 120.400 0.155 0.000 2.147 143 K HA -0.048 4.267 4.320 -0.008 0.000 0.205 143 K C 1.702 178.397 176.600 0.158 0.000 1.049 143 K CA 0.847 57.208 56.287 0.123 0.000 0.936 143 K CB 0.192 32.735 32.500 0.070 0.000 0.722 143 K HN 0.135 nan 8.250 nan 0.000 0.446 144 Q N -0.168 119.746 119.800 0.190 0.000 2.282 144 Q HA 0.017 4.352 4.340 -0.008 0.000 0.205 144 Q C -0.741 175.312 176.000 0.089 0.000 0.915 144 Q CA 0.258 56.127 55.803 0.110 0.000 0.949 144 Q CB 0.029 28.794 28.738 0.044 0.000 1.035 144 Q HN 0.239 nan 8.270 nan 0.000 0.484 145 Y N 1.019 121.350 120.300 0.051 0.000 2.480 145 Y HA 0.204 4.751 4.550 -0.006 0.000 0.341 145 Y C 0.796 176.719 175.900 0.038 0.000 1.031 145 Y CA 0.214 58.345 58.100 0.052 0.000 1.295 145 Y CB 0.512 39.006 38.460 0.057 0.000 1.162 145 Y HN -0.088 nan 8.280 nan 0.000 0.523 146 R N 0.000 120.563 120.500 0.104 0.000 2.786 146 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 146 R CA 0.000 56.146 56.100 0.076 0.000 0.921 146 R CB 0.000 30.325 30.300 0.041 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535