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 3aav_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.105 176.117 -0.019 0.000 1.063 1 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 1 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 2 V N 4.049 123.965 119.914 0.004 0.000 2.472 2 V HA 0.705 4.823 4.120 -0.003 0.000 0.290 2 V C 1.147 177.246 176.094 0.008 0.000 1.037 2 V CA 0.516 62.816 62.300 -0.001 0.000 0.908 2 V CB 1.430 33.257 31.823 0.007 0.000 0.985 2 V HN 1.136 nan 8.190 nan 0.000 0.454 3 G N 3.487 112.286 108.800 -0.002 0.000 2.160 3 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.251 3 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.251 3 G C 0.489 175.404 174.900 0.025 0.000 1.008 3 G CA 0.334 45.433 45.100 -0.002 0.000 0.724 3 G HN 1.297 nan 8.290 nan 0.000 0.514 4 G N -0.736 108.081 108.800 0.028 0.000 2.641 4 G HA2 0.874 4.832 3.960 -0.003 0.000 0.239 4 G HA3 0.874 4.832 3.960 -0.003 0.000 0.239 4 G C -0.325 174.652 174.900 0.129 0.000 1.402 4 G CA -0.335 44.802 45.100 0.061 0.000 1.046 4 G HN 1.312 nan 8.290 nan 0.000 0.565 5 Y N -3.317 116.961 120.300 -0.036 0.000 2.615 5 Y HA 0.672 5.220 4.550 -0.004 0.000 0.341 5 Y C -0.246 175.625 175.900 -0.047 0.000 1.089 5 Y CA -1.472 56.606 58.100 -0.036 0.000 1.049 5 Y CB 0.541 38.982 38.460 -0.031 0.000 1.296 5 Y HN 0.393 nan 8.280 nan 0.000 0.470 6 T N 1.779 116.363 114.554 0.049 0.000 2.769 6 T HA 0.096 4.445 4.350 -0.003 0.000 0.293 6 T C 0.869 175.555 174.700 -0.023 0.000 0.931 6 T CA -0.203 61.874 62.100 -0.039 0.000 1.139 6 T CB 0.036 68.918 68.868 0.024 0.000 0.881 6 T HN 0.908 nan 8.240 nan 0.000 0.532 7 c N 2.780 121.260 118.600 -0.200 0.000 2.413 7 c HA 0.291 4.859 4.570 -0.003 0.000 0.276 7 c C 1.709 175.801 174.090 0.004 0.000 1.236 7 c CA 0.507 56.753 56.329 -0.138 0.000 1.735 7 c CB -1.637 40.736 42.510 -0.228 0.000 2.031 7 c HN 1.230 nan 8.230 nan 0.000 0.474 8 G N -0.927 107.862 108.800 -0.019 0.000 2.885 8 G HA2 0.438 4.397 3.960 -0.003 0.000 0.685 8 G HA3 0.438 4.397 3.960 -0.003 0.000 0.685 8 G C -0.475 174.420 174.900 -0.009 0.000 1.216 8 G CA -0.464 44.641 45.100 0.008 0.000 0.790 8 G HN 1.117 nan 8.290 nan 0.000 0.631 9 A N 2.331 125.156 122.820 0.008 0.000 2.563 9 A HA 0.427 4.745 4.320 -0.003 0.000 0.256 9 A C 1.524 179.110 177.584 0.003 0.000 1.056 9 A CA 1.249 53.295 52.037 0.015 0.000 0.775 9 A CB -0.297 18.718 19.000 0.025 0.000 0.973 9 A HN 2.011 nan 8.150 nan 0.000 0.516 10 N N 1.062 119.760 118.700 -0.002 0.000 2.741 10 N HA -0.203 4.535 4.740 -0.003 0.000 0.250 10 N C 0.911 176.395 175.510 -0.043 0.000 1.115 10 N CA 1.594 54.634 53.050 -0.018 0.000 0.724 10 N CB -1.828 36.660 38.487 0.002 0.000 1.090 10 N HN 1.071 nan 8.380 nan 0.000 0.558 11 T N -3.803 110.716 114.554 -0.058 0.000 3.085 11 T HA 0.176 4.524 4.350 -0.003 0.000 0.263 11 T C 0.899 175.535 174.700 -0.107 0.000 1.127 11 T CA 0.529 62.598 62.100 -0.052 0.000 1.103 11 T CB 0.387 69.240 68.868 -0.025 0.000 0.921 11 T HN 0.055 nan 8.240 nan 0.000 0.510 12 V N 3.610 123.398 119.914 -0.210 0.000 2.320 12 V HA 0.279 4.397 4.120 -0.003 0.000 0.257 12 V C -1.546 174.250 176.094 -0.497 0.000 0.996 12 V CA -1.683 60.342 62.300 -0.458 0.000 0.928 12 V CB 1.155 32.674 31.823 -0.506 0.000 1.169 12 V HN 0.173 nan 8.190 nan 0.000 0.475 13 P HA -0.178 nan 4.420 nan 0.000 0.223 13 P C 1.018 178.275 177.300 -0.071 0.000 1.144 13 P CA 1.445 64.473 63.100 -0.120 0.000 0.783 13 P CB 0.072 31.770 31.700 -0.004 0.000 0.771 14 Y N -1.270 119.055 120.300 0.042 0.000 2.482 14 Y HA 0.379 4.927 4.550 -0.002 0.000 0.270 14 Y C 1.209 177.148 175.900 0.064 0.000 1.152 14 Y CA -1.102 57.029 58.100 0.052 0.000 1.292 14 Y CB -1.346 37.140 38.460 0.044 0.000 1.070 14 Y HN -0.137 nan 8.280 nan 0.000 0.528 15 Q N 2.803 122.478 119.800 -0.208 0.000 2.297 15 Q HA 0.427 4.765 4.340 -0.003 0.000 0.267 15 Q C -0.463 175.622 176.000 0.142 0.000 1.006 15 Q CA -0.411 55.374 55.803 -0.029 0.000 0.896 15 Q CB 1.153 29.763 28.738 -0.214 0.000 1.186 15 Q HN 0.349 nan 8.270 nan 0.000 0.392 16 V N 0.840 120.882 119.914 0.213 0.000 3.046 16 V HA 0.850 4.968 4.120 -0.003 0.000 0.316 16 V C -0.674 175.589 176.094 0.283 0.000 1.104 16 V CA -0.755 61.676 62.300 0.218 0.000 1.006 16 V CB 2.007 33.904 31.823 0.124 0.000 1.058 16 V HN 0.726 nan 8.190 nan 0.000 0.440 17 S N 2.455 118.229 115.700 0.122 0.000 2.473 17 S HA 0.706 5.174 4.470 -0.003 0.000 0.307 17 S C -0.727 173.765 174.600 -0.180 0.000 1.094 17 S CA -0.740 57.465 58.200 0.007 0.000 1.070 17 S CB 0.691 63.695 63.200 -0.325 0.000 1.019 17 S HN 0.788 nan 8.310 nan 0.000 0.480 18 L N 5.107 126.084 121.223 -0.409 0.000 2.276 18 L HA 0.508 4.846 4.340 -0.003 0.000 0.286 18 L C 0.393 176.834 176.870 -0.714 0.000 1.061 18 L CA -0.638 53.835 54.840 -0.611 0.000 0.807 18 L CB 0.866 42.345 42.059 -0.967 0.000 1.177 18 L HN 0.634 nan 8.230 nan 0.000 0.429 19 N N 1.622 120.129 118.700 -0.321 0.000 2.314 19 N HA 0.262 5.000 4.740 -0.003 0.000 0.294 19 N C -0.490 174.940 175.510 -0.134 0.000 1.029 19 N CA -0.255 52.650 53.050 -0.242 0.000 0.845 19 N CB 2.137 40.425 38.487 -0.331 0.000 1.321 19 N HN 0.594 nan 8.380 nan 0.000 0.481 20 S N 1.368 116.884 115.700 -0.307 0.000 2.668 20 S HA 0.427 4.895 4.470 -0.003 0.000 0.244 20 S C 0.872 175.143 174.600 -0.550 0.000 1.140 20 S CA 0.137 58.079 58.200 -0.430 0.000 1.134 20 S CB -0.071 62.771 63.200 -0.598 0.000 0.954 20 S HN 0.906 nan 8.310 nan 0.000 0.490 21 G N 0.625 109.197 108.800 -0.380 0.000 2.201 21 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.212 21 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.212 21 G C -0.240 174.667 174.900 0.012 0.000 0.994 21 G CA 0.190 45.214 45.100 -0.128 0.000 0.644 21 G HN 1.403 nan 8.290 nan 0.000 0.508 22 Y N -2.300 117.973 120.300 -0.045 0.000 2.687 22 Y HA 0.682 5.230 4.550 -0.003 0.000 0.338 22 Y C -0.454 175.445 175.900 -0.001 0.000 1.189 22 Y CA -1.450 56.627 58.100 -0.039 0.000 1.097 22 Y CB 0.054 38.493 38.460 -0.035 0.000 1.342 22 Y HN 0.446 nan 8.280 nan 0.000 0.461 23 H N 2.313 121.370 119.070 -0.023 0.000 2.886 23 H HA 0.329 4.883 4.556 -0.003 0.000 0.329 23 H C -0.070 175.313 175.328 0.092 0.000 1.044 23 H CA 0.431 56.401 56.048 -0.130 0.000 1.456 23 H CB 0.564 30.194 29.762 -0.221 0.000 1.464 23 H HN 0.671 nan 8.280 nan 0.000 0.573 24 F N 1.086 120.618 119.950 -0.698 0.000 2.876 24 F HA 0.441 4.966 4.527 -0.003 0.000 0.344 24 F C -0.588 174.967 175.800 -0.408 0.000 1.029 24 F CA -0.735 57.044 58.000 -0.369 0.000 1.154 24 F CB 0.019 38.925 39.000 -0.156 0.000 1.040 24 F HN 0.492 nan 8.300 nan 0.000 0.576 25 c N 0.516 118.402 118.600 -1.191 0.000 3.312 25 c HA 0.751 5.319 4.570 -0.003 0.000 0.332 25 c C 0.572 174.446 174.090 -0.360 0.000 1.340 25 c CA -0.555 55.426 56.329 -0.579 0.000 1.265 25 c CB 1.166 43.398 42.510 -0.463 0.000 1.563 25 c HN 0.712 nan 8.230 nan 0.000 0.471 26 G N -0.085 108.714 108.800 -0.002 0.000 2.552 26 G HA2 0.825 4.784 3.960 -0.003 0.000 0.318 26 G HA3 0.825 4.784 3.960 -0.003 0.000 0.318 26 G C -0.298 174.633 174.900 0.050 0.000 1.240 26 G CA 0.191 45.385 45.100 0.156 0.000 1.002 26 G HN 1.446 nan 8.290 nan 0.000 0.493 27 G N -1.778 107.088 108.800 0.109 0.000 2.559 27 G HA2 0.528 4.486 3.960 -0.003 0.000 0.291 27 G HA3 0.528 4.486 3.960 -0.003 0.000 0.291 27 G C -1.387 173.604 174.900 0.150 0.000 1.424 27 G CA -0.319 44.838 45.100 0.095 0.000 0.786 27 G HN 0.861 nan 8.290 nan 0.000 0.485 28 S N -0.555 115.238 115.700 0.155 0.000 2.532 28 S HA 0.503 4.971 4.470 -0.003 0.000 0.299 28 S C -0.803 173.902 174.600 0.175 0.000 1.105 28 S CA -0.500 57.822 58.200 0.205 0.000 1.018 28 S CB 1.712 65.020 63.200 0.179 0.000 1.021 28 S HN 0.744 nan 8.310 nan 0.000 0.483 29 L N 5.097 126.440 121.223 0.199 0.000 2.361 29 L HA 0.416 4.755 4.340 -0.003 0.000 0.278 29 L C 0.710 177.666 176.870 0.143 0.000 1.113 29 L CA 0.235 55.174 54.840 0.165 0.000 0.849 29 L CB 0.040 42.195 42.059 0.159 0.000 1.155 29 L HN 0.819 nan 8.230 nan 0.000 0.452 30 I N 1.138 121.790 120.570 0.136 0.000 3.708 30 I HA 0.381 4.549 4.170 -0.003 0.000 0.302 30 I C -0.033 176.143 176.117 0.097 0.000 1.255 30 I CA -0.078 61.279 61.300 0.096 0.000 1.362 30 I CB -0.072 37.973 38.000 0.074 0.000 1.100 30 I HN 0.702 nan 8.210 nan 0.000 0.434 31 N N -0.310 118.473 118.700 0.140 0.000 3.116 31 N HA 0.085 4.823 4.740 -0.003 0.000 0.244 31 N C 0.444 176.033 175.510 0.133 0.000 1.485 31 N CA -0.082 53.046 53.050 0.130 0.000 0.884 31 N CB 0.740 39.309 38.487 0.137 0.000 1.415 31 N HN -0.080 nan 8.380 nan 0.000 0.524 32 S N -1.052 114.709 115.700 0.102 0.000 2.440 32 S HA -0.236 4.232 4.470 -0.003 0.000 0.240 32 S C 0.718 175.343 174.600 0.042 0.000 1.014 32 S CA 1.425 59.665 58.200 0.068 0.000 0.980 32 S CB -0.544 62.686 63.200 0.050 0.000 0.775 32 S HN 0.662 nan 8.310 nan 0.000 0.499 33 Q N -1.347 118.491 119.800 0.065 0.000 2.189 33 Q HA 0.297 4.635 4.340 -0.003 0.000 0.223 33 Q C -1.084 174.734 176.000 -0.303 0.000 0.828 33 Q CA -0.239 55.498 55.803 -0.111 0.000 0.967 33 Q CB 0.601 29.253 28.738 -0.143 0.000 1.139 33 Q HN 0.638 nan 8.270 nan 0.000 0.497 34 W N 0.245 121.548 121.300 0.005 0.000 2.915 34 W HA 0.572 5.231 4.660 -0.003 0.000 0.337 34 W C -0.869 175.660 176.519 0.016 0.000 1.102 34 W CA -0.664 56.682 57.345 0.001 0.000 1.224 34 W CB 1.462 30.910 29.460 -0.021 0.000 1.416 34 W HN -0.360 nan 8.180 nan 0.000 0.503 35 V N 3.084 123.163 119.914 0.275 0.000 2.680 35 V HA 0.582 4.700 4.120 -0.003 0.000 0.309 35 V C -0.710 175.503 176.094 0.198 0.000 1.052 35 V CA -1.126 61.286 62.300 0.187 0.000 0.908 35 V CB 1.955 33.846 31.823 0.112 0.000 1.001 35 V HN 0.286 nan 8.190 nan 0.000 0.431 36 V N 3.264 123.271 119.914 0.156 0.000 2.435 36 V HA 0.759 4.877 4.120 -0.003 0.000 0.290 36 V C 0.120 176.281 176.094 0.111 0.000 1.030 36 V CA 0.111 62.495 62.300 0.140 0.000 0.881 36 V CB 1.664 33.562 31.823 0.125 0.000 0.983 36 V HN 0.969 nan 8.190 nan 0.000 0.445 37 S N 2.876 118.631 115.700 0.093 0.000 2.903 37 S HA 0.885 5.353 4.470 -0.003 0.000 0.314 37 S C -0.633 173.970 174.600 0.006 0.000 1.177 37 S CA 0.090 58.317 58.200 0.044 0.000 0.859 37 S CB 1.721 64.932 63.200 0.018 0.000 1.265 37 S HN 1.111 nan 8.310 nan 0.000 0.584 38 A N 0.569 123.349 122.820 -0.066 0.000 2.310 38 A HA 0.746 5.064 4.320 -0.003 0.000 0.299 38 A C 1.116 178.579 177.584 -0.202 0.000 1.147 38 A CA 0.133 52.092 52.037 -0.129 0.000 0.818 38 A CB 0.481 19.356 19.000 -0.209 0.000 1.096 38 A HN 1.319 nan 8.150 nan 0.000 0.495 39 A N 1.183 123.827 122.820 -0.294 0.000 2.019 39 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 39 A C 1.715 179.050 177.584 -0.414 0.000 1.164 39 A CA 1.740 53.469 52.037 -0.513 0.000 0.644 39 A CB -0.941 17.338 19.000 -1.202 0.000 0.805 39 A HN 1.080 nan 8.150 nan 0.000 0.449 40 H N -2.322 116.599 119.070 -0.249 0.000 2.563 40 H HA 0.016 4.570 4.556 -0.003 0.000 0.272 40 H C 1.210 176.599 175.328 0.101 0.000 1.005 40 H CA 1.152 57.223 56.048 0.039 0.000 1.171 40 H CB -0.575 29.277 29.762 0.149 0.000 1.351 40 H HN 0.395 nan 8.280 nan 0.000 0.602 41 c N 1.018 119.488 118.600 -0.217 0.000 2.697 41 c HA 0.081 4.649 4.570 -0.003 0.000 0.267 41 c C 0.816 174.973 174.090 0.111 0.000 1.278 41 c CA -0.697 55.621 56.329 -0.019 0.000 1.708 41 c CB -2.026 40.454 42.510 -0.049 0.000 1.860 41 c HN 0.581 nan 8.230 nan 0.000 0.589 42 Y N 4.165 124.457 120.300 -0.013 0.000 2.712 42 Y HA 0.317 4.865 4.550 -0.003 0.000 0.333 42 Y C 0.448 176.324 175.900 -0.040 0.000 1.225 42 Y CA 0.553 58.651 58.100 -0.003 0.000 1.499 42 Y CB 0.107 38.561 38.460 -0.010 0.000 1.288 42 Y HN 0.490 nan 8.280 nan 0.000 0.575 43 K N 2.616 122.245 120.400 -1.285 0.000 2.703 43 K HA 0.451 4.770 4.320 -0.003 0.000 0.285 43 K C -1.533 174.563 176.600 -0.839 0.000 1.014 43 K CA -0.609 55.017 56.287 -1.101 0.000 0.858 43 K CB 0.345 32.426 32.500 -0.698 0.000 1.467 43 K HN 0.633 nan 8.250 nan 0.000 0.383 44 S N -0.460 114.920 115.700 -0.533 0.000 2.652 44 S HA 0.606 5.074 4.470 -0.003 0.000 0.270 44 S C 0.879 175.351 174.600 -0.214 0.000 1.243 44 S CA 0.140 58.182 58.200 -0.264 0.000 0.999 44 S CB 0.845 63.966 63.200 -0.132 0.000 0.973 44 S HN 1.731 nan 8.310 nan 0.000 0.544 45 G N 0.574 109.295 108.800 -0.132 0.000 2.298 45 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.287 45 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.287 45 G C -0.225 174.603 174.900 -0.120 0.000 1.075 45 G CA 0.077 45.107 45.100 -0.116 0.000 0.960 45 G HN 0.786 nan 8.290 nan 0.000 0.502 46 I N -0.135 120.383 120.570 -0.085 0.000 2.396 46 I HA 0.355 4.523 4.170 -0.003 0.000 0.292 46 I C 0.580 176.668 176.117 -0.048 0.000 0.999 46 I CA -0.355 60.928 61.300 -0.029 0.000 1.310 46 I CB 1.681 39.701 38.000 0.034 0.000 1.404 46 I HN 0.286 nan 8.210 nan 0.000 0.496 47 Q N 5.629 125.387 119.800 -0.070 0.000 2.331 47 Q HA 0.450 4.788 4.340 -0.003 0.000 0.267 47 Q C -1.548 174.384 176.000 -0.112 0.000 1.006 47 Q CA -0.691 55.054 55.803 -0.097 0.000 0.818 47 Q CB 2.190 30.838 28.738 -0.151 0.000 1.276 47 Q HN 0.487 nan 8.270 nan 0.000 0.450 48 V N 4.843 124.716 119.914 -0.068 0.000 2.498 48 V HA 0.395 4.513 4.120 -0.003 0.000 0.279 48 V C -0.051 176.036 176.094 -0.011 0.000 1.048 48 V CA -0.248 62.021 62.300 -0.051 0.000 0.967 48 V CB 1.209 33.021 31.823 -0.017 0.000 0.988 48 V HN 0.715 nan 8.190 nan 0.000 0.473 49 R N 4.991 125.477 120.500 -0.025 0.000 2.337 49 R HA 0.619 4.957 4.340 -0.003 0.000 0.319 49 R C -1.485 174.889 176.300 0.123 0.000 0.954 49 R CA -0.700 55.452 56.100 0.087 0.000 0.840 49 R CB 1.378 31.616 30.300 -0.103 0.000 1.164 49 R HN 0.449 nan 8.270 nan 0.000 0.472 50 L N 0.381 121.702 121.223 0.164 0.000 2.332 50 L HA 0.554 4.892 4.340 -0.003 0.000 0.269 50 L C 1.329 178.266 176.870 0.112 0.000 1.016 50 L CA -0.148 54.766 54.840 0.123 0.000 0.809 50 L CB 1.387 43.500 42.059 0.090 0.000 1.280 50 L HN 0.835 nan 8.230 nan 0.000 0.447 51 G N -0.301 108.555 108.800 0.094 0.000 2.225 51 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.267 51 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.267 51 G C 0.145 175.103 174.900 0.096 0.000 1.024 51 G CA -0.124 45.018 45.100 0.069 0.000 0.784 51 G HN 0.479 nan 8.290 nan 0.000 0.507 52 E N -0.636 119.661 120.200 0.162 0.000 2.277 52 E HA 0.479 4.827 4.350 -0.003 0.000 0.274 52 E C 0.628 177.416 176.600 0.313 0.000 1.022 52 E CA -0.247 56.269 56.400 0.193 0.000 0.853 52 E CB 1.872 31.635 29.700 0.105 0.000 1.086 52 E HN 0.282 nan 8.360 nan 0.000 0.397 53 D N 0.573 121.130 120.400 0.262 0.000 3.000 53 D HA -0.053 4.586 4.640 -0.003 0.000 0.190 53 D C -0.197 176.310 176.300 0.346 0.000 1.503 53 D CA -0.129 54.049 54.000 0.297 0.000 1.496 53 D CB 0.216 41.102 40.800 0.142 0.000 1.163 53 D HN 0.245 nan 8.370 nan 0.000 0.231 54 N N 1.276 120.081 118.700 0.175 0.000 2.401 54 N HA 0.081 4.819 4.740 -0.003 0.000 0.255 54 N C 1.174 176.691 175.510 0.012 0.000 1.110 54 N CA -0.045 53.077 53.050 0.120 0.000 0.949 54 N CB 0.649 39.181 38.487 0.076 0.000 1.110 54 N HN 0.445 nan 8.380 nan 0.000 0.490 55 I N 0.310 120.795 120.570 -0.142 0.000 3.444 55 I HA 0.074 4.242 4.170 -0.003 0.000 0.287 55 I C 0.416 176.447 176.117 -0.142 0.000 1.302 55 I CA 0.466 61.590 61.300 -0.294 0.000 1.368 55 I CB -0.082 37.502 38.000 -0.693 0.000 1.048 55 I HN 0.200 nan 8.210 nan 0.000 0.487 56 N N 0.812 119.475 118.700 -0.060 0.000 2.187 56 N HA 0.273 5.011 4.740 -0.003 0.000 0.212 56 N C -0.510 175.005 175.510 0.010 0.000 1.152 56 N CA 0.259 53.296 53.050 -0.022 0.000 0.872 56 N CB 1.806 40.289 38.487 -0.007 0.000 1.025 56 N HN 0.168 nan 8.380 nan 0.000 0.514 57 V N 1.074 121.000 119.914 0.021 0.000 2.686 57 V HA 0.302 4.420 4.120 -0.003 0.000 0.306 57 V C -0.032 176.088 176.094 0.044 0.000 1.065 57 V CA -0.893 61.427 62.300 0.033 0.000 0.894 57 V CB 2.681 34.522 31.823 0.029 0.000 1.004 57 V HN -0.294 nan 8.190 nan 0.000 0.424 58 V N 4.340 124.279 119.914 0.042 0.000 2.415 58 V HA 0.181 4.299 4.120 -0.003 0.000 0.267 58 V C 1.019 177.116 176.094 0.004 0.000 1.042 58 V CA 0.308 62.623 62.300 0.025 0.000 1.000 58 V CB 0.628 32.456 31.823 0.007 0.000 1.015 58 V HN 1.026 nan 8.190 nan 0.000 0.478 59 E N 3.467 123.668 120.200 0.001 0.000 2.476 59 E HA 0.279 4.627 4.350 -0.003 0.000 0.199 59 E C 1.612 178.203 176.600 -0.015 0.000 1.021 59 E CA 0.625 57.025 56.400 0.001 0.000 0.907 59 E CB 0.757 30.468 29.700 0.018 0.000 0.974 59 E HN 1.020 nan 8.360 nan 0.000 0.489 60 G N 1.444 110.221 108.800 -0.039 0.000 2.255 60 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.196 60 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.196 60 G C 0.601 175.468 174.900 -0.056 0.000 0.998 60 G CA -0.177 44.894 45.100 -0.049 0.000 0.656 60 G HN 0.141 nan 8.290 nan 0.000 0.490 61 N N 0.959 119.629 118.700 -0.049 0.000 2.200 61 N HA 0.218 4.956 4.740 -0.003 0.000 0.224 61 N C -0.005 175.470 175.510 -0.059 0.000 1.179 61 N CA 0.157 53.181 53.050 -0.043 0.000 0.877 61 N CB 0.890 39.369 38.487 -0.013 0.000 1.072 61 N HN 0.545 nan 8.380 nan 0.000 0.519 62 E N 0.907 121.036 120.200 -0.118 0.000 2.349 62 E HA 0.263 4.611 4.350 -0.003 0.000 0.262 62 E C -0.176 176.271 176.600 -0.256 0.000 1.088 62 E CA 0.159 56.457 56.400 -0.171 0.000 0.899 62 E CB 1.022 30.535 29.700 -0.311 0.000 1.044 62 E HN 0.012 nan 8.360 nan 0.000 0.420 63 Q N 1.388 121.094 119.800 -0.157 0.000 2.269 63 Q HA 0.332 4.670 4.340 -0.003 0.000 0.263 63 Q C -1.416 174.653 176.000 0.115 0.000 0.983 63 Q CA -0.563 55.179 55.803 -0.102 0.000 0.777 63 Q CB 1.146 29.873 28.738 -0.018 0.000 1.273 63 Q HN 0.360 nan 8.270 nan 0.000 0.440 64 F N 3.489 123.420 119.950 -0.032 0.000 2.411 64 F HA 0.558 5.083 4.527 -0.004 0.000 0.352 64 F C 0.069 175.845 175.800 -0.041 0.000 1.123 64 F CA -1.154 56.822 58.000 -0.041 0.000 1.044 64 F CB 0.707 39.680 39.000 -0.044 0.000 1.135 64 F HN 0.324 nan 8.300 nan 0.000 0.461 65 I N 2.009 122.661 120.570 0.137 0.000 2.499 65 I HA 0.250 4.418 4.170 -0.003 0.000 0.288 65 I C -0.100 176.018 176.117 0.002 0.000 1.048 65 I CA -0.594 60.734 61.300 0.047 0.000 1.062 65 I CB 2.132 40.141 38.000 0.016 0.000 1.238 65 I HN 0.329 nan 8.210 nan 0.000 0.426 66 S N 3.673 119.365 115.700 -0.014 0.000 2.576 66 S HA 0.459 4.927 4.470 -0.003 0.000 0.276 66 S C 0.317 174.884 174.600 -0.055 0.000 1.339 66 S CA -0.607 57.570 58.200 -0.037 0.000 1.039 66 S CB 1.175 64.354 63.200 -0.035 0.000 0.902 66 S HN 0.681 nan 8.310 nan 0.000 0.516 67 A N 1.898 124.683 122.820 -0.058 0.000 2.363 67 A HA 0.442 4.760 4.320 -0.003 0.000 0.270 67 A C 1.180 178.720 177.584 -0.074 0.000 1.121 67 A CA -0.303 51.690 52.037 -0.074 0.000 0.800 67 A CB 0.231 19.203 19.000 -0.047 0.000 1.052 67 A HN 0.894 nan 8.150 nan 0.000 0.493 68 S N 1.237 116.872 115.700 -0.108 0.000 2.483 68 S HA 0.214 4.682 4.470 -0.003 0.000 0.221 68 S C 0.519 175.082 174.600 -0.062 0.000 1.030 68 S CA 0.553 58.700 58.200 -0.087 0.000 0.925 68 S CB -0.019 63.113 63.200 -0.114 0.000 0.795 68 S HN 0.786 nan 8.310 nan 0.000 0.511 69 K N 0.306 120.660 120.400 -0.077 0.000 2.562 69 K HA 0.535 4.853 4.320 -0.003 0.000 0.267 69 K C -1.867 174.756 176.600 0.039 0.000 0.938 69 K CA -0.358 55.924 56.287 -0.008 0.000 0.840 69 K CB 2.036 34.535 32.500 -0.001 0.000 1.390 69 K HN 0.103 nan 8.250 nan 0.000 0.428 70 S N 2.930 118.701 115.700 0.120 0.000 2.500 70 S HA 0.605 5.073 4.470 -0.003 0.000 0.301 70 S C -0.827 173.888 174.600 0.193 0.000 1.092 70 S CA -0.689 57.623 58.200 0.186 0.000 1.030 70 S CB 0.897 64.256 63.200 0.265 0.000 1.031 70 S HN 0.471 nan 8.310 nan 0.000 0.483 71 I N 2.804 123.510 120.570 0.226 0.000 2.493 71 I HA 0.295 4.463 4.170 -0.003 0.000 0.279 71 I C -0.635 175.636 176.117 0.258 0.000 1.045 71 I CA -0.681 60.752 61.300 0.221 0.000 1.106 71 I CB 1.538 39.684 38.000 0.243 0.000 1.216 71 I HN 0.261 nan 8.210 nan 0.000 0.459 72 V N 5.053 125.048 119.914 0.135 0.000 2.775 72 V HA 0.075 4.193 4.120 -0.003 0.000 0.299 72 V C 0.772 176.941 176.094 0.126 0.000 1.062 72 V CA -0.346 62.001 62.300 0.078 0.000 1.063 72 V CB 0.912 32.696 31.823 -0.065 0.000 0.994 72 V HN 0.604 nan 8.190 nan 0.000 0.483 73 H N 7.592 126.613 119.070 -0.083 0.000 3.064 73 H HA 0.005 4.559 4.556 -0.004 0.000 0.329 73 H C -1.360 173.884 175.328 -0.141 0.000 1.020 73 H CA -0.806 55.021 56.048 -0.369 0.000 1.402 73 H CB 1.523 30.924 29.762 -0.601 0.000 1.379 73 H HN 0.427 nan 8.280 nan 0.000 0.594 74 P HA -0.107 nan 4.420 nan 0.000 0.219 74 P C 0.672 177.974 177.300 0.003 0.000 1.146 74 P CA 1.045 64.036 63.100 -0.182 0.000 0.808 74 P CB 0.376 31.934 31.700 -0.237 0.000 0.779 75 S N -2.021 113.809 115.700 0.216 0.000 2.568 75 S HA 0.081 4.549 4.470 -0.003 0.000 0.232 75 S C 0.289 174.998 174.600 0.181 0.000 0.975 75 S CA -0.623 57.702 58.200 0.208 0.000 0.949 75 S CB -0.836 62.491 63.200 0.211 0.000 0.829 75 S HN 0.108 nan 8.310 nan 0.000 0.479 76 Y N 4.057 124.404 120.300 0.077 0.000 2.717 76 Y HA 0.170 4.718 4.550 -0.003 0.000 0.330 76 Y C 0.174 176.067 175.900 -0.011 0.000 1.217 76 Y CA -0.371 57.730 58.100 0.003 0.000 1.506 76 Y CB 0.166 38.627 38.460 0.002 0.000 1.268 76 Y HN 0.075 nan 8.280 nan 0.000 0.561 77 N N 3.815 122.137 118.700 -0.630 0.000 2.524 77 N HA 0.067 4.806 4.740 -0.003 0.000 0.261 77 N C 0.262 175.222 175.510 -0.917 0.000 0.998 77 N CA 0.298 52.985 53.050 -0.605 0.000 0.915 77 N CB 1.366 39.681 38.487 -0.288 0.000 1.187 77 N HN 0.781 nan 8.380 nan 0.000 0.507 78 S N 3.049 118.189 115.700 -0.934 0.000 2.474 78 S HA -0.055 4.413 4.470 -0.003 0.000 0.235 78 S C 1.149 175.570 174.600 -0.298 0.000 0.997 78 S CA 0.560 58.413 58.200 -0.579 0.000 0.949 78 S CB 0.030 63.090 63.200 -0.234 0.000 0.766 78 S HN 0.523 nan 8.310 nan 0.000 0.517 79 N N 1.941 120.473 118.700 -0.281 0.000 2.207 79 N HA -0.034 4.704 4.740 -0.003 0.000 0.182 79 N C 1.865 177.217 175.510 -0.263 0.000 1.020 79 N CA 1.964 54.883 53.050 -0.219 0.000 0.858 79 N CB -0.567 37.817 38.487 -0.172 0.000 0.991 79 N HN 0.821 nan 8.380 nan 0.000 0.427 80 T N -1.804 112.584 114.554 -0.277 0.000 3.022 80 T HA 0.292 4.640 4.350 -0.003 0.000 0.250 80 T C 0.991 175.485 174.700 -0.344 0.000 1.060 80 T CA -0.153 61.767 62.100 -0.301 0.000 1.013 80 T CB 0.217 68.967 68.868 -0.197 0.000 0.982 80 T HN 0.149 nan 8.240 nan 0.000 0.508 81 L N 0.103 121.165 121.223 -0.269 0.000 4.496 81 L HA -0.167 4.171 4.340 -0.003 0.000 0.419 81 L C 0.090 176.992 176.870 0.053 0.000 1.139 81 L CA 0.167 54.959 54.840 -0.080 0.000 0.975 81 L CB -2.390 39.537 42.059 -0.220 0.000 2.099 81 L HN 0.405 nan 8.230 nan 0.000 0.818 82 N N 2.080 120.768 118.700 -0.021 0.000 2.513 82 N HA 0.139 4.877 4.740 -0.003 0.000 0.268 82 N C 0.757 176.321 175.510 0.090 0.000 1.180 82 N CA 0.625 53.701 53.050 0.043 0.000 0.948 82 N CB 0.331 38.815 38.487 -0.004 0.000 1.083 82 N HN 0.241 nan 8.380 nan 0.000 0.455 83 N N 1.096 119.847 118.700 0.084 0.000 2.783 83 N HA -0.215 4.524 4.740 -0.003 0.000 0.247 83 N C -1.293 174.190 175.510 -0.044 0.000 1.089 83 N CA 0.431 53.431 53.050 -0.083 0.000 0.690 83 N CB -1.183 37.185 38.487 -0.198 0.000 0.991 83 N HN 0.664 nan 8.380 nan 0.000 0.552 84 D N 1.387 121.816 120.400 0.048 0.000 2.600 84 D HA 0.391 5.029 4.640 -0.003 0.000 0.226 84 D C 0.088 176.299 176.300 -0.149 0.000 1.119 84 D CA 0.162 54.181 54.000 0.032 0.000 1.051 84 D CB -0.252 40.680 40.800 0.219 0.000 1.106 84 D HN 0.511 nan 8.370 nan 0.000 0.491 85 I N 2.199 122.604 120.570 -0.275 0.000 2.775 85 I HA 0.413 4.581 4.170 -0.003 0.000 0.295 85 I C -1.618 174.463 176.117 -0.060 0.000 1.287 85 I CA -0.894 60.285 61.300 -0.201 0.000 1.029 85 I CB 1.540 39.305 38.000 -0.391 0.000 1.282 85 I HN 0.199 nan 8.210 nan 0.000 0.426 86 M N 6.669 126.323 119.600 0.091 0.000 2.520 86 M HA 0.581 5.059 4.480 -0.003 0.000 0.283 86 M C -2.360 174.097 176.300 0.262 0.000 1.237 86 M CA -0.773 54.658 55.300 0.218 0.000 0.885 86 M CB 2.393 35.056 32.600 0.105 0.000 1.727 86 M HN 0.469 nan 8.290 nan 0.000 0.468 87 L N 2.869 124.273 121.223 0.302 0.000 2.334 87 L HA 0.714 5.053 4.340 -0.003 0.000 0.273 87 L C -1.057 176.014 176.870 0.335 0.000 1.013 87 L CA -0.766 54.244 54.840 0.284 0.000 0.816 87 L CB 2.193 44.340 42.059 0.147 0.000 1.278 87 L HN 0.693 nan 8.230 nan 0.000 0.431 88 I N 2.678 123.444 120.570 0.327 0.000 2.478 88 I HA 0.333 4.502 4.170 -0.003 0.000 0.287 88 I C -0.477 175.596 176.117 -0.073 0.000 1.042 88 I CA -0.601 60.784 61.300 0.142 0.000 1.067 88 I CB 2.075 40.124 38.000 0.082 0.000 1.233 88 I HN 0.494 nan 8.210 nan 0.000 0.431 89 K N 6.841 126.976 120.400 -0.441 0.000 2.156 89 K HA 0.607 4.925 4.320 -0.003 0.000 0.271 89 K C -1.004 175.299 176.600 -0.494 0.000 0.995 89 K CA -0.589 55.097 56.287 -1.003 0.000 0.890 89 K CB 1.158 32.807 32.500 -1.419 0.000 1.073 89 K HN 0.544 nan 8.250 nan 0.000 0.454 90 L N 4.953 125.912 121.223 -0.440 0.000 2.326 90 L HA 0.207 4.545 4.340 -0.003 0.000 0.278 90 L C 1.338 178.083 176.870 -0.209 0.000 1.092 90 L CA -0.394 54.306 54.840 -0.235 0.000 0.810 90 L CB 1.046 43.008 42.059 -0.160 0.000 1.153 90 L HN 0.720 nan 8.230 nan 0.000 0.439 91 K N 1.019 121.338 120.400 -0.135 0.000 2.152 91 K HA -0.096 4.222 4.320 -0.003 0.000 0.206 91 K C 0.507 177.055 176.600 -0.087 0.000 1.048 91 K CA 1.220 57.446 56.287 -0.103 0.000 0.933 91 K CB 0.004 32.464 32.500 -0.066 0.000 0.721 91 K HN 0.775 nan 8.250 nan 0.000 0.447 92 S N -0.768 114.886 115.700 -0.077 0.000 2.549 92 S HA 0.636 5.104 4.470 -0.003 0.000 0.280 92 S C -0.675 173.891 174.600 -0.057 0.000 1.109 92 S CA -1.203 56.963 58.200 -0.056 0.000 0.905 92 S CB 2.138 65.317 63.200 -0.035 0.000 1.081 92 S HN 0.152 nan 8.310 nan 0.000 0.477 93 A N 1.579 124.373 122.820 -0.043 0.000 2.477 93 A HA 0.646 4.964 4.320 -0.003 0.000 0.246 93 A C 0.780 178.355 177.584 -0.014 0.000 1.078 93 A CA -0.019 52.000 52.037 -0.029 0.000 0.770 93 A CB -0.581 18.413 19.000 -0.011 0.000 1.011 93 A HN 1.649 nan 8.150 nan 0.000 0.494 94 A N 2.098 124.915 122.820 -0.004 0.000 2.351 94 A HA 0.506 4.824 4.320 -0.003 0.000 0.257 94 A C 0.767 178.357 177.584 0.011 0.000 1.087 94 A CA 0.278 52.320 52.037 0.008 0.000 0.798 94 A CB 0.177 19.191 19.000 0.023 0.000 1.033 94 A HN 1.331 nan 8.150 nan 0.000 0.488 95 S N 2.286 117.990 115.700 0.007 0.000 2.399 95 S HA 0.414 4.882 4.470 -0.003 0.000 0.301 95 S C -0.094 174.515 174.600 0.015 0.000 1.093 95 S CA -0.741 57.463 58.200 0.007 0.000 1.077 95 S CB -0.642 62.557 63.200 -0.003 0.000 0.980 95 S HN 0.473 nan 8.310 nan 0.000 0.494 96 L N 5.594 126.830 121.223 0.022 0.000 2.416 96 L HA 0.424 4.762 4.340 -0.003 0.000 0.272 96 L C 0.506 177.390 176.870 0.023 0.000 1.161 96 L CA 0.238 55.096 54.840 0.029 0.000 0.845 96 L CB -0.350 41.731 42.059 0.037 0.000 1.119 96 L HN 0.884 nan 8.230 nan 0.000 0.464 97 N N -0.976 117.739 118.700 0.026 0.000 3.364 97 N HA 0.172 4.910 4.740 -0.003 0.000 0.294 97 N C 0.415 175.940 175.510 0.026 0.000 1.562 97 N CA -0.125 52.938 53.050 0.021 0.000 0.862 97 N CB 0.279 38.773 38.487 0.012 0.000 1.691 97 N HN 0.260 nan 8.380 nan 0.000 0.572 98 S N -0.687 115.026 115.700 0.021 0.000 2.419 98 S HA -0.143 4.325 4.470 -0.003 0.000 0.235 98 S C 1.144 175.757 174.600 0.022 0.000 1.019 98 S CA 0.826 59.039 58.200 0.023 0.000 0.982 98 S CB -0.466 62.744 63.200 0.017 0.000 0.789 98 S HN 0.582 nan 8.310 nan 0.000 0.490 99 R N 0.036 120.547 120.500 0.018 0.000 2.290 99 R HA 0.329 4.667 4.340 -0.003 0.000 0.197 99 R C -0.619 175.694 176.300 0.021 0.000 0.913 99 R CA 0.170 56.278 56.100 0.014 0.000 1.040 99 R CB 0.611 30.918 30.300 0.011 0.000 0.992 99 R HN 0.278 nan 8.270 nan 0.000 0.500 100 V N 1.393 121.326 119.914 0.031 0.000 2.385 100 V HA 0.545 4.664 4.120 -0.003 0.000 0.277 100 V C -0.635 175.495 176.094 0.061 0.000 1.012 100 V CA -0.706 61.622 62.300 0.046 0.000 0.832 100 V CB 1.182 33.028 31.823 0.038 0.000 1.028 100 V HN 0.186 nan 8.190 nan 0.000 0.436 101 A N 3.283 126.155 122.820 0.086 0.000 2.469 101 A HA 0.965 5.283 4.320 -0.003 0.000 0.299 101 A C 0.035 177.712 177.584 0.156 0.000 1.098 101 A CA -0.415 51.687 52.037 0.107 0.000 0.737 101 A CB 2.011 21.077 19.000 0.109 0.000 1.312 101 A HN 0.846 nan 8.150 nan 0.000 0.414 102 S N 0.009 115.785 115.700 0.128 0.000 2.672 102 S HA 0.701 5.169 4.470 -0.003 0.000 0.276 102 S C -0.320 174.337 174.600 0.095 0.000 1.207 102 S CA -0.365 57.909 58.200 0.124 0.000 1.002 102 S CB 1.059 64.310 63.200 0.086 0.000 0.998 102 S HN 1.200 nan 8.310 nan 0.000 0.542 103 I N 1.171 121.752 120.570 0.018 0.000 2.474 103 I HA 0.466 4.634 4.170 -0.003 0.000 0.294 103 I C -0.168 175.894 176.117 -0.092 0.000 1.005 103 I CA -0.226 60.984 61.300 -0.150 0.000 1.113 103 I CB 1.831 39.517 38.000 -0.523 0.000 1.289 103 I HN 0.782 nan 8.210 nan 0.000 0.436 104 S N 6.724 122.373 115.700 -0.085 0.000 2.576 104 S HA 0.438 4.906 4.470 -0.003 0.000 0.276 104 S C -0.045 174.524 174.600 -0.051 0.000 1.339 104 S CA -0.474 57.696 58.200 -0.050 0.000 1.039 104 S CB 0.313 63.490 63.200 -0.039 0.000 0.902 104 S HN 0.484 nan 8.310 nan 0.000 0.516 105 L N 4.280 125.489 121.223 -0.025 0.000 2.418 105 L HA 0.385 4.723 4.340 -0.003 0.000 0.265 105 L C -1.770 175.095 176.870 -0.008 0.000 1.143 105 L CA -2.017 52.819 54.840 -0.007 0.000 0.809 105 L CB 0.353 42.416 42.059 0.007 0.000 1.124 105 L HN 0.397 nan 8.230 nan 0.000 0.456 106 P HA 0.069 nan 4.420 nan 0.000 0.274 106 P C 0.030 177.329 177.300 -0.001 0.000 1.231 106 P CA -0.291 62.805 63.100 -0.006 0.000 0.790 106 P CB 1.028 32.725 31.700 -0.004 0.000 0.951 107 T N -2.796 111.752 114.554 -0.010 0.000 3.023 107 T HA 0.221 4.570 4.350 -0.003 0.000 0.253 107 T C 0.565 175.258 174.700 -0.011 0.000 1.038 107 T CA 0.077 62.173 62.100 -0.008 0.000 0.962 107 T CB -0.336 68.526 68.868 -0.011 0.000 1.018 107 T HN 0.626 nan 8.240 nan 0.000 0.521 108 S N -0.582 115.108 115.700 -0.017 0.000 2.567 108 S HA 0.558 5.026 4.470 -0.003 0.000 0.270 108 S C -0.507 174.071 174.600 -0.037 0.000 1.152 108 S CA -1.061 57.124 58.200 -0.025 0.000 0.835 108 S CB 0.684 63.867 63.200 -0.027 0.000 1.115 108 S HN 0.333 nan 8.310 nan 0.000 0.459 109 c N 1.892 120.465 118.600 -0.046 0.000 2.656 109 c HA 0.811 5.379 4.570 -0.003 0.000 0.391 109 c C 1.423 175.452 174.090 -0.101 0.000 1.300 109 c CA 0.108 56.393 56.329 -0.074 0.000 2.302 109 c CB -0.166 42.301 42.510 -0.072 0.000 2.655 109 c HN 1.095 nan 8.230 nan 0.000 0.656 110 A N 1.983 124.707 122.820 -0.161 0.000 2.279 110 A HA 0.652 4.970 4.320 -0.003 0.000 0.303 110 A C 0.129 177.607 177.584 -0.177 0.000 1.108 110 A CA -0.154 51.779 52.037 -0.174 0.000 0.830 110 A CB 0.357 19.217 19.000 -0.233 0.000 1.106 110 A HN 0.881 nan 8.150 nan 0.000 0.493 111 S N -0.040 115.579 115.700 -0.135 0.000 2.651 111 S HA 0.635 5.103 4.470 -0.003 0.000 0.291 111 S C 0.454 174.987 174.600 -0.112 0.000 1.141 111 S CA -0.101 58.035 58.200 -0.108 0.000 1.027 111 S CB 1.497 64.654 63.200 -0.072 0.000 1.043 111 S HN 1.284 nan 8.310 nan 0.000 0.530 112 A N 0.491 123.261 122.820 -0.083 0.000 2.498 112 A HA 0.513 4.831 4.320 -0.003 0.000 0.239 112 A C 1.467 179.015 177.584 -0.060 0.000 1.068 112 A CA 0.420 52.417 52.037 -0.066 0.000 0.766 112 A CB -1.057 17.921 19.000 -0.037 0.000 1.003 112 A HN 1.794 nan 8.150 nan 0.000 0.497 113 G N 1.368 110.132 108.800 -0.061 0.000 2.258 113 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.233 113 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.233 113 G C 0.529 175.394 174.900 -0.058 0.000 1.006 113 G CA 0.360 45.428 45.100 -0.054 0.000 0.620 113 G HN 1.240 nan 8.290 nan 0.000 0.511 114 T N 3.390 117.901 114.554 -0.071 0.000 2.888 114 T HA 0.439 4.787 4.350 -0.003 0.000 0.301 114 T C 0.287 174.949 174.700 -0.063 0.000 1.001 114 T CA 0.194 62.253 62.100 -0.069 0.000 1.147 114 T CB 1.215 70.028 68.868 -0.092 0.000 0.931 114 T HN 0.286 nan 8.240 nan 0.000 0.541 115 Q N 1.620 121.395 119.800 -0.040 0.000 2.288 115 Q HA 0.404 4.742 4.340 -0.003 0.000 0.254 115 Q C -0.412 175.575 176.000 -0.020 0.000 0.932 115 Q CA -0.153 55.637 55.803 -0.023 0.000 0.902 115 Q CB 1.137 29.877 28.738 0.003 0.000 1.203 115 Q HN 0.734 nan 8.270 nan 0.000 0.415 116 c N 1.662 120.254 118.600 -0.014 0.000 2.971 116 c HA 0.629 5.197 4.570 -0.003 0.000 0.310 116 c C -0.580 173.522 174.090 0.021 0.000 1.285 116 c CA -0.899 55.425 56.329 -0.010 0.000 1.593 116 c CB 1.516 44.003 42.510 -0.039 0.000 2.076 116 c HN 0.763 nan 8.230 nan 0.000 0.472 117 L N 2.284 123.527 121.223 0.033 0.000 2.305 117 L HA 0.717 5.055 4.340 -0.003 0.000 0.284 117 L C -0.821 176.069 176.870 0.033 0.000 1.013 117 L CA -0.033 54.841 54.840 0.057 0.000 0.819 117 L CB 0.354 42.470 42.059 0.094 0.000 1.227 117 L HN 0.575 nan 8.230 nan 0.000 0.417 118 I N 4.310 124.884 120.570 0.006 0.000 2.441 118 I HA 0.626 4.794 4.170 -0.003 0.000 0.295 118 I C -0.213 175.877 176.117 -0.046 0.000 0.994 118 I CA -0.363 60.932 61.300 -0.009 0.000 1.144 118 I CB 1.899 39.892 38.000 -0.012 0.000 1.314 118 I HN 0.743 nan 8.210 nan 0.000 0.445 119 S N 3.357 119.024 115.700 -0.055 0.000 2.618 119 S HA 1.013 5.481 4.470 -0.003 0.000 0.277 119 S C -0.505 173.983 174.600 -0.186 0.000 1.138 119 S CA -0.722 57.372 58.200 -0.176 0.000 0.844 119 S CB 2.546 65.597 63.200 -0.248 0.000 1.127 119 S HN 1.126 nan 8.310 nan 0.000 0.474 120 G N -0.417 108.174 108.800 -0.348 0.000 2.316 120 G HA2 0.370 4.329 3.960 -0.003 0.000 0.296 120 G HA3 0.370 4.329 3.960 -0.003 0.000 0.296 120 G C -1.451 173.210 174.900 -0.398 0.000 1.399 120 G CA -0.809 44.105 45.100 -0.309 0.000 0.833 120 G HN 0.643 nan 8.290 nan 0.000 0.565 121 W N 1.277 122.539 121.300 -0.064 0.000 3.067 121 W HA 0.402 5.061 4.660 -0.003 0.000 0.417 121 W C 1.070 177.631 176.519 0.070 0.000 1.029 121 W CA -0.131 57.141 57.345 -0.121 0.000 1.992 121 W CB 0.817 29.991 29.460 -0.476 0.000 1.122 121 W HN 0.812 nan 8.180 nan 0.000 0.681 122 G N 1.241 110.206 108.800 0.275 0.000 2.653 122 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.265 122 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.265 122 G C 0.038 175.001 174.900 0.106 0.000 1.237 122 G CA -0.402 44.886 45.100 0.314 0.000 0.946 122 G HN 0.008 nan 8.290 nan 0.000 0.522 123 N N -1.082 117.557 118.700 -0.102 0.000 2.353 123 N HA 0.002 4.740 4.740 -0.003 0.000 0.248 123 N C 1.448 176.832 175.510 -0.209 0.000 1.240 123 N CA 0.872 53.617 53.050 -0.509 0.000 0.862 123 N CB 0.858 39.065 38.487 -0.466 0.000 1.086 123 N HN 0.460 nan 8.380 nan 0.000 0.453 124 T N -1.012 113.418 114.554 -0.207 0.000 3.054 124 T HA 0.246 4.594 4.350 -0.003 0.000 0.255 124 T C 0.117 174.769 174.700 -0.080 0.000 1.035 124 T CA -0.077 61.962 62.100 -0.102 0.000 0.941 124 T CB 0.136 68.960 68.868 -0.073 0.000 1.026 124 T HN 0.180 nan 8.240 nan 0.000 0.533 125 K N 1.502 121.841 120.400 -0.103 0.000 2.182 125 K HA 0.489 4.807 4.320 -0.003 0.000 0.262 125 K C 0.931 177.508 176.600 -0.039 0.000 0.957 125 K CA -0.420 55.829 56.287 -0.062 0.000 0.842 125 K CB 1.861 34.322 32.500 -0.064 0.000 1.099 125 K HN 0.058 nan 8.250 nan 0.000 0.438 126 S N 1.362 117.051 115.700 -0.018 0.000 2.387 126 S HA -0.070 4.398 4.470 -0.003 0.000 0.226 126 S C 0.518 175.119 174.600 0.003 0.000 1.026 126 S CA 0.993 59.193 58.200 -0.001 0.000 0.972 126 S CB 0.177 63.380 63.200 0.004 0.000 0.814 126 S HN 0.625 nan 8.310 nan 0.000 0.477 127 S N 0.003 115.702 115.700 -0.002 0.000 2.664 127 S HA 0.735 5.203 4.470 -0.003 0.000 0.262 127 S C 0.018 174.618 174.600 -0.000 0.000 1.229 127 S CA -0.135 58.067 58.200 0.004 0.000 1.151 127 S CB 0.709 63.913 63.200 0.007 0.000 1.054 127 S HN 0.952 nan 8.310 nan 0.000 0.483 128 G N 1.699 110.499 108.800 0.001 0.000 2.331 128 G HA2 0.331 4.290 3.960 -0.003 0.000 0.479 128 G HA3 0.331 4.290 3.960 -0.003 0.000 0.479 128 G C -0.630 174.260 174.900 -0.016 0.000 1.262 128 G CA -0.203 44.897 45.100 0.001 0.000 1.029 128 G HN 1.868 nan 8.290 nan 0.000 0.487 129 T N -3.024 111.520 114.554 -0.017 0.000 2.971 129 T HA 0.802 5.150 4.350 -0.003 0.000 0.304 129 T C -0.590 174.063 174.700 -0.078 0.000 1.038 129 T CA 0.262 62.324 62.100 -0.064 0.000 1.007 129 T CB 1.850 70.758 68.868 0.066 0.000 1.055 129 T HN 2.122 nan 8.240 nan 0.000 0.451 130 S N 2.096 117.652 115.700 -0.240 0.000 2.653 130 S HA 0.479 4.947 4.470 -0.003 0.000 0.268 130 S C -1.876 172.557 174.600 -0.279 0.000 1.153 130 S CA -0.740 57.378 58.200 -0.136 0.000 1.036 130 S CB 0.383 63.541 63.200 -0.071 0.000 1.103 130 S HN 0.649 nan 8.310 nan 0.000 0.466 131 Y N 5.229 125.563 120.300 0.056 0.000 2.341 131 Y HA 0.363 4.911 4.550 -0.003 0.000 0.340 131 Y C -0.807 175.135 175.900 0.070 0.000 0.997 131 Y CA -1.553 56.592 58.100 0.074 0.000 1.149 131 Y CB 0.938 39.449 38.460 0.085 0.000 1.171 131 Y HN 0.524 nan 8.280 nan 0.000 0.494 132 P HA -0.212 nan 4.420 nan 0.000 0.215 132 P C -0.058 177.344 177.300 0.170 0.000 1.157 132 P CA 1.867 65.050 63.100 0.138 0.000 0.868 132 P CB 0.575 32.333 31.700 0.096 0.000 0.788 133 D N -2.490 118.055 120.400 0.241 0.000 2.734 133 D HA -0.130 4.508 4.640 -0.003 0.000 0.194 133 D C 0.601 177.091 176.300 0.316 0.000 1.459 133 D CA 1.580 55.690 54.000 0.184 0.000 1.925 133 D CB -1.642 39.219 40.800 0.102 0.000 1.370 133 D HN 0.346 nan 8.370 nan 0.000 0.511 134 V N -0.393 119.689 119.914 0.280 0.000 2.716 134 V HA 0.676 4.794 4.120 -0.003 0.000 0.304 134 V C 0.538 176.690 176.094 0.097 0.000 1.053 134 V CA -1.121 61.331 62.300 0.255 0.000 0.984 134 V CB 1.896 33.783 31.823 0.106 0.000 1.021 134 V HN 0.148 nan 8.190 nan 0.000 0.467 135 L N 3.767 124.922 121.223 -0.113 0.000 2.455 135 L HA 0.372 4.711 4.340 -0.003 0.000 0.272 135 L C 0.266 176.866 176.870 -0.450 0.000 1.174 135 L CA 0.743 55.159 54.840 -0.705 0.000 0.869 135 L CB -0.064 41.554 42.059 -0.733 0.000 1.130 135 L HN 0.727 nan 8.230 nan 0.000 0.474 136 K N 3.935 124.045 120.400 -0.484 0.000 2.156 136 K HA 0.511 4.829 4.320 -0.003 0.000 0.254 136 K C -0.958 175.371 176.600 -0.451 0.000 0.950 136 K CA -0.414 55.648 56.287 -0.374 0.000 0.849 136 K CB 1.666 34.019 32.500 -0.245 0.000 1.100 136 K HN 0.606 nan 8.250 nan 0.000 0.434 137 c N 1.604 119.823 118.600 -0.634 0.000 2.667 137 c HA 0.718 5.286 4.570 -0.003 0.000 0.323 137 c C -1.012 172.734 174.090 -0.573 0.000 1.214 137 c CA -0.785 55.118 56.329 -0.710 0.000 1.721 137 c CB 1.376 43.267 42.510 -1.033 0.000 2.275 137 c HN 0.749 nan 8.230 nan 0.000 0.491 138 L N 2.688 123.799 121.223 -0.188 0.000 2.588 138 L HA 0.494 4.832 4.340 -0.003 0.000 0.263 138 L C -1.299 175.667 176.870 0.160 0.000 0.935 138 L CA -0.200 54.685 54.840 0.076 0.000 0.891 138 L CB 1.185 43.281 42.059 0.062 0.000 1.318 138 L HN 0.469 nan 8.230 nan 0.000 0.409 139 K N 4.002 124.555 120.400 0.255 0.000 2.227 139 K HA 0.870 5.188 4.320 -0.003 0.000 0.280 139 K C -0.710 176.034 176.600 0.240 0.000 1.041 139 K CA -0.186 56.222 56.287 0.201 0.000 0.905 139 K CB 1.591 34.202 32.500 0.184 0.000 1.068 139 K HN 0.746 nan 8.250 nan 0.000 0.470 140 A N 4.930 127.830 122.820 0.133 0.000 2.520 140 A HA 0.624 4.942 4.320 -0.003 0.000 0.298 140 A C -2.769 174.764 177.584 -0.086 0.000 1.051 140 A CA -1.364 50.697 52.037 0.040 0.000 0.690 140 A CB 1.937 20.971 19.000 0.056 0.000 1.281 140 A HN 0.398 nan 8.150 nan 0.000 0.402 141 P HA 0.512 nan 4.420 nan 0.000 0.282 141 P C -0.600 176.631 177.300 -0.114 0.000 1.259 141 P CA -0.389 62.623 63.100 -0.146 0.000 0.826 141 P CB 1.008 32.608 31.700 -0.167 0.000 1.064 142 I N 1.958 122.485 120.570 -0.071 0.000 2.496 142 I HA 0.109 4.278 4.170 -0.003 0.000 0.285 142 I C 0.948 177.055 176.117 -0.016 0.000 1.080 142 I CA -0.314 60.977 61.300 -0.016 0.000 1.404 142 I CB 0.114 38.038 38.000 -0.127 0.000 1.403 142 I HN 0.130 nan 8.210 nan 0.000 0.539 143 L N 5.081 126.329 121.223 0.042 0.000 2.439 143 L HA 0.297 4.635 4.340 -0.003 0.000 0.259 143 L C 0.786 177.676 176.870 0.034 0.000 1.129 143 L CA -0.595 54.256 54.840 0.019 0.000 0.803 143 L CB 1.079 43.156 42.059 0.031 0.000 1.161 143 L HN 0.680 nan 8.230 nan 0.000 0.462 144 S N -0.950 114.761 115.700 0.018 0.000 2.579 144 S HA 0.005 4.473 4.470 -0.003 0.000 0.275 144 S C 0.569 175.195 174.600 0.043 0.000 1.345 144 S CA -0.686 57.525 58.200 0.020 0.000 1.031 144 S CB 0.798 64.005 63.200 0.010 0.000 0.892 144 S HN 0.586 nan 8.310 nan 0.000 0.529 145 D N 1.983 122.409 120.400 0.044 0.000 2.123 145 D HA -0.138 4.500 4.640 -0.003 0.000 0.196 145 D C 2.314 178.649 176.300 0.057 0.000 0.992 145 D CA 1.921 55.958 54.000 0.062 0.000 0.833 145 D CB -0.636 40.195 40.800 0.051 0.000 0.954 145 D HN 0.778 nan 8.370 nan 0.000 0.455 146 S N 0.547 116.270 115.700 0.039 0.000 2.368 146 S HA -0.120 4.349 4.470 -0.003 0.000 0.225 146 S C 2.219 176.837 174.600 0.030 0.000 1.030 146 S CA 1.225 59.445 58.200 0.033 0.000 0.999 146 S CB -0.384 62.829 63.200 0.021 0.000 0.844 146 S HN 0.035 nan 8.310 nan 0.000 0.459 147 S N 0.707 116.422 115.700 0.026 0.000 2.382 147 S HA -0.121 4.347 4.470 -0.003 0.000 0.228 147 S C 2.155 176.770 174.600 0.024 0.000 1.027 147 S CA 1.040 59.249 58.200 0.016 0.000 0.991 147 S CB -0.961 62.246 63.200 0.012 0.000 0.823 147 S HN 0.752 nan 8.310 nan 0.000 0.469 148 c N 2.106 120.741 118.600 0.059 0.000 2.436 148 c HA -0.016 4.552 4.570 -0.003 0.000 0.277 148 c C 2.480 176.650 174.090 0.133 0.000 1.241 148 c CA 0.894 57.286 56.329 0.105 0.000 1.721 148 c CB -1.037 41.546 42.510 0.123 0.000 2.043 148 c HN 0.538 nan 8.230 nan 0.000 0.472 149 K N 0.401 120.867 120.400 0.109 0.000 2.211 149 K HA -0.061 4.258 4.320 -0.003 0.000 0.203 149 K C 2.172 178.819 176.600 0.079 0.000 1.050 149 K CA 1.487 57.845 56.287 0.118 0.000 0.945 149 K CB -0.173 32.383 32.500 0.092 0.000 0.732 149 K HN 0.423 nan 8.250 nan 0.000 0.451 150 S N 0.866 116.587 115.700 0.034 0.000 2.406 150 S HA -0.068 4.400 4.470 -0.003 0.000 0.228 150 S C 2.043 176.612 174.600 -0.053 0.000 1.020 150 S CA 1.033 59.233 58.200 0.000 0.000 0.965 150 S CB -0.013 63.182 63.200 -0.008 0.000 0.798 150 S HN 0.414 nan 8.310 nan 0.000 0.488 151 A N 0.011 122.761 122.820 -0.117 0.000 1.968 151 A HA 0.095 4.413 4.320 -0.003 0.000 0.217 151 A C 0.323 177.591 177.584 -0.525 0.000 1.169 151 A CA 0.847 52.670 52.037 -0.356 0.000 0.638 151 A CB -0.238 18.470 19.000 -0.486 0.000 0.812 151 A HN 0.519 nan 8.150 nan 0.000 0.446 152 Y N -0.547 119.791 120.300 0.064 0.000 2.562 152 Y HA 0.348 4.896 4.550 -0.004 0.000 0.363 152 Y C -2.742 173.224 175.900 0.111 0.000 0.991 152 Y CA -3.406 54.768 58.100 0.124 0.000 1.121 152 Y CB 0.092 38.679 38.460 0.213 0.000 1.159 152 Y HN 0.087 nan 8.280 nan 0.000 0.651 153 P HA 0.036 nan 4.420 nan 0.000 0.260 153 P C 1.059 178.430 177.300 0.120 0.000 1.172 153 P CA 1.699 64.867 63.100 0.113 0.000 0.760 153 P CB 0.640 32.380 31.700 0.066 0.000 0.773 154 G N 3.062 111.923 108.800 0.100 0.000 2.196 154 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.268 154 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.268 154 G C 0.818 175.768 174.900 0.083 0.000 0.975 154 G CA 0.358 45.504 45.100 0.076 0.000 0.648 154 G HN 0.585 nan 8.290 nan 0.000 0.538 155 Q N -0.992 118.896 119.800 0.147 0.000 2.316 155 Q HA 0.323 4.661 4.340 -0.003 0.000 0.235 155 Q C 0.775 176.907 176.000 0.219 0.000 0.863 155 Q CA -0.086 55.804 55.803 0.145 0.000 0.939 155 Q CB 0.842 29.696 28.738 0.194 0.000 1.108 155 Q HN 0.505 nan 8.270 nan 0.000 0.522 156 I N 2.542 123.252 120.570 0.234 0.000 2.371 156 I HA 0.120 4.288 4.170 -0.003 0.000 0.290 156 I C 0.851 177.054 176.117 0.144 0.000 1.028 156 I CA 0.242 61.671 61.300 0.215 0.000 1.345 156 I CB 0.728 38.842 38.000 0.190 0.000 1.407 156 I HN 0.068 nan 8.210 nan 0.000 0.501 157 T N 1.277 115.913 114.554 0.138 0.000 2.922 157 T HA 0.277 4.625 4.350 -0.003 0.000 0.281 157 T C 1.170 175.929 174.700 0.099 0.000 1.005 157 T CA -0.172 61.987 62.100 0.098 0.000 0.982 157 T CB 1.353 70.270 68.868 0.082 0.000 1.158 157 T HN 0.563 nan 8.240 nan 0.000 0.566 158 S N 0.166 115.908 115.700 0.070 0.000 2.507 158 S HA -0.056 4.412 4.470 -0.003 0.000 0.235 158 S C 0.992 175.639 174.600 0.078 0.000 0.988 158 S CA 0.248 58.485 58.200 0.061 0.000 0.944 158 S CB -0.666 62.548 63.200 0.025 0.000 0.762 158 S HN 0.697 nan 8.310 nan 0.000 0.526 159 N N 0.976 119.738 118.700 0.102 0.000 2.276 159 N HA 0.371 5.109 4.740 -0.003 0.000 0.212 159 N C -0.415 175.231 175.510 0.225 0.000 1.127 159 N CA 0.262 53.408 53.050 0.160 0.000 0.834 159 N CB 0.237 38.836 38.487 0.188 0.000 1.014 159 N HN 0.543 nan 8.380 nan 0.000 0.491 160 M N 0.190 119.909 119.600 0.199 0.000 2.550 160 M HA 0.487 4.965 4.480 -0.003 0.000 0.292 160 M C -1.324 175.113 176.300 0.228 0.000 1.221 160 M CA -1.047 54.349 55.300 0.160 0.000 0.873 160 M CB 2.683 35.355 32.600 0.120 0.000 1.727 160 M HN -0.038 nan 8.290 nan 0.000 0.459 161 F N -0.980 119.014 119.950 0.073 0.000 2.654 161 F HA 0.841 5.368 4.527 -0.001 0.000 0.308 161 F C -1.686 174.168 175.800 0.089 0.000 1.108 161 F CA -1.211 56.830 58.000 0.068 0.000 0.957 161 F CB 0.827 39.866 39.000 0.066 0.000 1.309 161 F HN 0.551 nan 8.300 nan 0.000 0.446 162 c N 2.238 120.990 118.600 0.252 0.000 2.397 162 c HA 1.001 5.570 4.570 -0.003 0.000 0.343 162 c C 0.133 174.408 174.090 0.308 0.000 1.188 162 c CA 0.009 56.436 56.329 0.163 0.000 1.992 162 c CB 0.691 43.267 42.510 0.111 0.000 2.358 162 c HN 1.138 nan 8.230 nan 0.000 0.518 163 A N 1.519 124.501 122.820 0.270 0.000 2.549 163 A HA 0.974 5.292 4.320 -0.003 0.000 0.297 163 A C -0.184 177.456 177.584 0.093 0.000 1.061 163 A CA 0.397 52.520 52.037 0.143 0.000 0.690 163 A CB 1.238 20.255 19.000 0.028 0.000 1.287 163 A HN 2.205 nan 8.150 nan 0.000 0.402 164 G N -0.319 108.425 108.800 -0.094 0.000 2.236 164 G HA2 0.382 4.340 3.960 -0.003 0.000 0.231 164 G HA3 0.382 4.340 3.960 -0.003 0.000 0.231 164 G C -1.777 172.843 174.900 -0.466 0.000 1.334 164 G CA -0.307 44.721 45.100 -0.119 0.000 1.137 164 G HN 1.356 nan 8.290 nan 0.000 0.482 165 Y N 0.284 120.616 120.300 0.054 0.000 2.373 165 Y HA 0.597 5.146 4.550 -0.003 0.000 0.336 165 Y C 1.343 177.260 175.900 0.028 0.000 0.979 165 Y CA -0.889 57.233 58.100 0.037 0.000 1.080 165 Y CB 1.829 40.307 38.460 0.031 0.000 1.190 165 Y HN 0.427 nan 8.280 nan 0.000 0.446 166 L N 1.849 123.143 121.223 0.117 0.000 2.275 166 L HA -0.134 4.204 4.340 -0.003 0.000 0.215 166 L C 2.176 179.090 176.870 0.073 0.000 1.119 166 L CA 1.124 56.004 54.840 0.067 0.000 0.790 166 L CB -0.081 41.996 42.059 0.030 0.000 0.919 166 L HN 0.737 nan 8.230 nan 0.000 0.443 167 E N 1.051 121.314 120.200 0.105 0.000 2.274 167 E HA 0.018 4.366 4.350 -0.003 0.000 0.194 167 E C 1.060 177.697 176.600 0.060 0.000 0.996 167 E CA 0.865 57.308 56.400 0.071 0.000 0.840 167 E CB -0.145 29.596 29.700 0.069 0.000 0.772 167 E HN 0.331 nan 8.360 nan 0.000 0.491 168 G N -0.437 108.418 108.800 0.091 0.000 2.712 168 G HA2 0.084 4.042 3.960 -0.003 0.000 0.683 168 G HA3 0.084 4.042 3.960 -0.003 0.000 0.683 168 G C 0.644 175.566 174.900 0.036 0.000 1.320 168 G CA 0.391 45.532 45.100 0.069 0.000 0.847 168 G HN 0.970 nan 8.290 nan 0.000 0.553 169 G N -1.176 107.639 108.800 0.025 0.000 2.259 169 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.217 169 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.217 169 G C 0.214 175.105 174.900 -0.014 0.000 1.001 169 G CA 1.212 46.306 45.100 -0.010 0.000 0.627 169 G HN 1.358 nan 8.290 nan 0.000 0.501 170 K N 0.553 120.964 120.400 0.018 0.000 2.541 170 K HA 0.619 4.937 4.320 -0.003 0.000 0.250 170 K C -1.528 175.169 176.600 0.161 0.000 0.950 170 K CA -0.649 55.669 56.287 0.051 0.000 0.805 170 K CB 2.483 34.947 32.500 -0.061 0.000 1.166 170 K HN 0.208 nan 8.250 nan 0.000 0.430 171 D N 0.364 120.841 120.400 0.128 0.000 2.764 171 D HA 0.108 4.746 4.640 -0.003 0.000 0.293 171 D C -1.030 175.341 176.300 0.117 0.000 1.287 171 D CA -0.329 53.759 54.000 0.147 0.000 0.768 171 D CB 1.226 42.097 40.800 0.119 0.000 1.288 171 D HN 0.385 nan 8.370 nan 0.000 0.426 172 S N -0.337 115.446 115.700 0.140 0.000 2.681 172 S HA 0.775 5.244 4.470 -0.003 0.000 0.270 172 S C 0.019 174.665 174.600 0.078 0.000 1.209 172 S CA -0.446 57.826 58.200 0.119 0.000 0.988 172 S CB 1.378 64.684 63.200 0.178 0.000 1.006 172 S HN 0.781 nan 8.310 nan 0.000 0.558 173 c N -0.331 118.320 118.600 0.084 0.000 3.293 173 c HA 0.449 5.017 4.570 -0.003 0.000 0.362 173 c C -1.054 173.118 174.090 0.137 0.000 1.539 173 c CA -0.516 55.863 56.329 0.083 0.000 1.201 173 c CB 1.267 43.805 42.510 0.047 0.000 1.770 173 c HN 0.991 nan 8.230 nan 0.000 0.440 174 Q N 0.595 120.488 119.800 0.156 0.000 2.308 174 Q HA 0.335 4.673 4.340 -0.003 0.000 0.313 174 Q C 1.005 177.212 176.000 0.345 0.000 1.075 174 Q CA 2.003 57.947 55.803 0.236 0.000 0.995 174 Q CB 0.278 29.168 28.738 0.252 0.000 1.107 174 Q HN 1.750 nan 8.270 nan 0.000 0.380 175 G N 4.572 113.573 108.800 0.336 0.000 2.238 175 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.217 175 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.217 175 G C 0.432 175.574 174.900 0.405 0.000 0.996 175 G CA 0.229 45.578 45.100 0.416 0.000 0.632 175 G HN 0.654 nan 8.290 nan 0.000 0.503 176 D N 1.052 121.623 120.400 0.286 0.000 2.346 176 D HA 0.194 4.833 4.640 -0.003 0.000 0.206 176 D C 1.329 177.748 176.300 0.198 0.000 1.001 176 D CA 0.684 54.822 54.000 0.229 0.000 0.871 176 D CB 0.112 41.010 40.800 0.163 0.000 0.943 176 D HN 0.343 nan 8.370 nan 0.000 0.518 177 S N -0.267 115.556 115.700 0.206 0.000 2.642 177 S HA 0.237 4.705 4.470 -0.003 0.000 0.308 177 S C 1.577 176.219 174.600 0.071 0.000 1.255 177 S CA 0.930 59.245 58.200 0.192 0.000 1.057 177 S CB 0.711 64.107 63.200 0.328 0.000 0.785 177 S HN 0.498 nan 8.310 nan 0.000 0.500 178 G N 2.345 111.174 108.800 0.049 0.000 2.241 178 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.244 178 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.244 178 G C 0.469 175.415 174.900 0.077 0.000 0.998 178 G CA 0.013 45.119 45.100 0.009 0.000 0.621 178 G HN 1.151 nan 8.290 nan 0.000 0.519 179 G N 1.064 109.935 108.800 0.119 0.000 2.684 179 G HA2 0.544 4.502 3.960 -0.003 0.000 0.255 179 G HA3 0.544 4.502 3.960 -0.003 0.000 0.255 179 G C -1.757 173.234 174.900 0.150 0.000 1.219 179 G CA -0.030 45.152 45.100 0.137 0.000 0.901 179 G HN 0.413 nan 8.290 nan 0.000 0.548 180 P HA 0.348 nan 4.420 nan 0.000 0.281 180 P C -0.913 176.458 177.300 0.118 0.000 1.249 180 P CA -0.428 62.771 63.100 0.164 0.000 0.810 180 P CB 1.959 33.824 31.700 0.275 0.000 1.008 181 V N 3.222 123.183 119.914 0.078 0.000 2.398 181 V HA 0.178 4.296 4.120 -0.003 0.000 0.282 181 V C 0.118 176.226 176.094 0.023 0.000 1.014 181 V CA -0.625 61.679 62.300 0.008 0.000 0.838 181 V CB 1.803 33.592 31.823 -0.058 0.000 1.018 181 V HN 0.272 nan 8.190 nan 0.000 0.432 182 V N 3.995 123.917 119.914 0.014 0.000 2.435 182 V HA 0.526 4.645 4.120 -0.003 0.000 0.290 182 V C -0.178 175.903 176.094 -0.021 0.000 1.030 182 V CA -0.302 61.980 62.300 -0.031 0.000 0.881 182 V CB 1.696 33.482 31.823 -0.062 0.000 0.983 182 V HN 0.965 nan 8.190 nan 0.000 0.445 183 c N 2.490 121.064 118.600 -0.044 0.000 2.431 183 c HA 0.542 5.110 4.570 -0.003 0.000 0.321 183 c C 0.799 174.861 174.090 -0.046 0.000 1.202 183 c CA -0.887 55.415 56.329 -0.045 0.000 1.398 183 c CB 0.613 43.079 42.510 -0.074 0.000 2.047 183 c HN 0.997 nan 8.230 nan 0.000 0.465 184 S N 1.231 116.913 115.700 -0.030 0.000 3.614 184 S HA -0.109 4.359 4.470 -0.003 0.000 0.360 184 S C 1.248 175.830 174.600 -0.030 0.000 1.023 184 S CA 1.646 59.830 58.200 -0.027 0.000 1.114 184 S CB -1.480 61.700 63.200 -0.034 0.000 0.907 184 S HN 2.526 nan 8.310 nan 0.000 0.470 185 G N -0.536 108.245 108.800 -0.031 0.000 2.155 185 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.257 185 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.257 185 G C -0.169 174.683 174.900 -0.080 0.000 0.983 185 G CA 0.827 45.900 45.100 -0.046 0.000 0.676 185 G HN 0.571 nan 8.290 nan 0.000 0.528 186 K N -0.589 119.762 120.400 -0.082 0.000 2.316 186 K HA 0.578 4.896 4.320 -0.003 0.000 0.251 186 K C -0.446 176.097 176.600 -0.095 0.000 0.934 186 K CA -1.344 54.893 56.287 -0.084 0.000 0.802 186 K CB 2.189 34.656 32.500 -0.054 0.000 1.171 186 K HN 0.232 nan 8.250 nan 0.000 0.426 187 L N 3.732 124.899 121.223 -0.093 0.000 2.385 187 L HA 0.070 4.408 4.340 -0.003 0.000 0.285 187 L C 0.904 177.785 176.870 0.020 0.000 1.125 187 L CA 0.703 55.507 54.840 -0.059 0.000 0.890 187 L CB 0.160 42.188 42.059 -0.053 0.000 1.251 187 L HN 0.422 nan 8.230 nan 0.000 0.445 188 Q N 3.417 123.239 119.800 0.036 0.000 2.376 188 Q HA 0.368 4.706 4.340 -0.003 0.000 0.206 188 Q C 0.595 176.761 176.000 0.277 0.000 0.921 188 Q CA 0.640 56.486 55.803 0.073 0.000 0.911 188 Q CB 1.026 29.725 28.738 -0.066 0.000 1.032 188 Q HN 0.772 nan 8.270 nan 0.000 0.510 189 G N 0.087 109.068 108.800 0.302 0.000 2.672 189 G HA2 0.683 4.641 3.960 -0.003 0.000 0.292 189 G HA3 0.683 4.641 3.960 -0.003 0.000 0.292 189 G C -1.344 173.688 174.900 0.219 0.000 1.375 189 G CA -0.569 44.760 45.100 0.382 0.000 0.890 189 G HN 0.020 nan 8.290 nan 0.000 0.476 190 I N 0.550 121.248 120.570 0.213 0.000 2.533 190 I HA 0.247 4.415 4.170 -0.003 0.000 0.290 190 I C -0.083 176.179 176.117 0.241 0.000 1.056 190 I CA -1.087 60.324 61.300 0.186 0.000 1.057 190 I CB 2.476 40.548 38.000 0.120 0.000 1.240 190 I HN 0.148 nan 8.210 nan 0.000 0.423 191 V N 5.072 125.144 119.914 0.264 0.000 2.475 191 V HA -0.041 4.077 4.120 -0.003 0.000 0.292 191 V C 0.877 177.029 176.094 0.096 0.000 1.003 191 V CA 0.788 63.204 62.300 0.193 0.000 1.120 191 V CB 0.642 32.587 31.823 0.205 0.000 0.937 191 V HN 0.969 nan 8.190 nan 0.000 0.476 192 S N 5.285 120.935 115.700 -0.084 0.000 2.877 192 S HA 0.339 4.807 4.470 -0.003 0.000 0.230 192 S C 0.112 174.789 174.600 0.128 0.000 0.999 192 S CA 0.111 58.382 58.200 0.119 0.000 0.866 192 S CB 0.469 63.733 63.200 0.107 0.000 0.819 192 S HN 0.882 nan 8.310 nan 0.000 0.607 193 W N -0.469 120.649 121.300 -0.304 0.000 2.874 193 W HA 0.622 5.281 4.660 -0.003 0.000 0.403 193 W C -0.330 175.991 176.519 -0.330 0.000 1.144 193 W CA -0.388 56.781 57.345 -0.293 0.000 1.175 193 W CB 0.219 29.501 29.460 -0.296 0.000 1.483 193 W HN 0.557 nan 8.180 nan 0.000 0.591 194 G N -0.024 108.804 108.800 0.046 0.000 2.340 194 G HA2 0.401 4.359 3.960 -0.003 0.000 0.299 194 G HA3 0.401 4.359 3.960 -0.003 0.000 0.299 194 G C -2.044 172.971 174.900 0.192 0.000 1.291 194 G CA -0.292 44.730 45.100 -0.130 0.000 0.841 194 G HN 0.725 nan 8.290 nan 0.000 0.500 195 S N -0.032 115.819 115.700 0.250 0.000 2.594 195 S HA 0.636 5.104 4.470 -0.003 0.000 0.322 195 S C 0.819 175.513 174.600 0.156 0.000 1.085 195 S CA 1.321 59.676 58.200 0.259 0.000 1.116 195 S CB 0.046 63.465 63.200 0.364 0.000 0.979 195 S HN 2.591 nan 8.310 nan 0.000 0.465 196 G N 3.529 112.398 108.800 0.115 0.000 2.601 196 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.261 196 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.261 196 G C -0.359 174.585 174.900 0.074 0.000 1.289 196 G CA -0.049 45.100 45.100 0.082 0.000 0.920 196 G HN 1.231 nan 8.290 nan 0.000 0.571 197 c N -0.519 118.116 118.600 0.059 0.000 2.551 197 c HA 0.820 5.388 4.570 -0.003 0.000 0.332 197 c C 1.077 175.196 174.090 0.049 0.000 1.139 197 c CA 0.822 57.182 56.329 0.052 0.000 1.328 197 c CB 0.491 43.025 42.510 0.040 0.000 1.903 197 c HN 2.688 nan 8.230 nan 0.000 0.459 198 A N 2.363 125.219 122.820 0.060 0.000 2.860 198 A HA -0.176 4.142 4.320 -0.003 0.000 0.267 198 A C 0.276 177.891 177.584 0.051 0.000 1.421 198 A CA 1.017 53.091 52.037 0.061 0.000 0.831 198 A CB -1.458 17.568 19.000 0.043 0.000 1.041 198 A HN 0.843 nan 8.150 nan 0.000 0.623 199 Q N 0.007 119.838 119.800 0.052 0.000 2.306 199 Q HA 0.336 4.674 4.340 -0.003 0.000 0.241 199 Q C 0.433 176.454 176.000 0.035 0.000 0.948 199 Q CA -0.258 55.569 55.803 0.040 0.000 0.886 199 Q CB 0.788 29.551 28.738 0.041 0.000 1.227 199 Q HN 0.605 nan 8.270 nan 0.000 0.457 200 K N 2.293 122.707 120.400 0.023 0.000 2.451 200 K HA -0.098 4.220 4.320 -0.003 0.000 0.280 200 K C -0.131 176.465 176.600 -0.006 0.000 1.020 200 K CA 0.190 56.486 56.287 0.016 0.000 1.008 200 K CB 0.217 32.724 32.500 0.011 0.000 0.917 200 K HN 0.508 nan 8.250 nan 0.000 0.478 201 N N 2.423 121.115 118.700 -0.012 0.000 2.708 201 N HA -0.160 4.579 4.740 -0.003 0.000 0.251 201 N C -1.188 174.246 175.510 -0.127 0.000 1.123 201 N CA 0.968 53.983 53.050 -0.058 0.000 0.739 201 N CB -0.394 38.054 38.487 -0.065 0.000 1.113 201 N HN 0.565 nan 8.380 nan 0.000 0.561 202 K N 0.015 120.375 120.400 -0.066 0.000 2.954 202 K HA 0.289 4.607 4.320 -0.003 0.000 0.171 202 K C -2.322 174.325 176.600 0.079 0.000 1.079 202 K CA -1.132 55.120 56.287 -0.057 0.000 0.908 202 K CB 1.783 34.298 32.500 0.025 0.000 1.142 202 K HN 0.163 nan 8.250 nan 0.000 0.613 203 P HA 0.059 nan 4.420 nan 0.000 0.272 203 P C 0.411 177.757 177.300 0.078 0.000 1.240 203 P CA -0.135 63.028 63.100 0.105 0.000 0.791 203 P CB 0.884 32.636 31.700 0.087 0.000 0.978 204 G N 0.023 108.832 108.800 0.016 0.000 2.483 204 G HA2 0.411 4.369 3.960 -0.003 0.000 0.248 204 G HA3 0.411 4.369 3.960 -0.003 0.000 0.248 204 G C -0.560 173.998 174.900 -0.570 0.000 1.248 204 G CA -0.404 44.533 45.100 -0.272 0.000 0.838 204 G HN 0.350 nan 8.290 nan 0.000 0.566 205 V N 1.886 121.138 119.914 -1.103 0.000 2.435 205 V HA 0.475 4.593 4.120 -0.003 0.000 0.290 205 V C -0.919 174.384 176.094 -1.317 0.000 1.030 205 V CA -0.589 60.988 62.300 -1.205 0.000 0.881 205 V CB 0.899 31.524 31.823 -1.997 0.000 0.983 205 V HN 0.633 nan 8.190 nan 0.000 0.445 206 Y N 0.681 120.548 120.300 -0.721 0.000 2.499 206 Y HA 0.492 5.041 4.550 -0.002 0.000 0.347 206 Y C 0.741 176.350 175.900 -0.484 0.000 0.987 206 Y CA -0.943 56.760 58.100 -0.661 0.000 1.044 206 Y CB 1.781 39.636 38.460 -1.009 0.000 1.245 206 Y HN 0.519 nan 8.280 nan 0.000 0.461 207 T N 2.487 117.020 114.554 -0.033 0.000 2.834 207 T HA 0.064 4.412 4.350 -0.003 0.000 0.298 207 T C 0.061 174.925 174.700 0.274 0.000 0.966 207 T CA -0.524 61.641 62.100 0.109 0.000 1.141 207 T CB 0.138 69.053 68.868 0.079 0.000 0.905 207 T HN 0.387 nan 8.240 nan 0.000 0.535 208 K N 4.140 124.788 120.400 0.412 0.000 2.171 208 K HA 0.172 4.490 4.320 -0.003 0.000 0.274 208 K C 1.080 177.953 176.600 0.456 0.000 1.110 208 K CA -0.319 56.283 56.287 0.526 0.000 0.952 208 K CB -0.157 32.592 32.500 0.414 0.000 1.309 208 K HN 0.397 nan 8.250 nan 0.000 0.414 209 V N 3.253 123.412 119.914 0.409 0.000 2.453 209 V HA -0.373 3.745 4.120 -0.003 0.000 0.252 209 V C 2.362 178.633 176.094 0.295 0.000 1.068 209 V CA 1.985 64.511 62.300 0.377 0.000 1.070 209 V CB -1.087 30.883 31.823 0.245 0.000 0.664 209 V HN 0.997 nan 8.190 nan 0.000 0.461 210 c N 0.360 119.061 118.600 0.167 0.000 2.409 210 c HA -0.090 4.478 4.570 -0.003 0.000 0.284 210 c C 2.250 176.360 174.090 0.033 0.000 1.354 210 c CA 0.694 57.070 56.329 0.078 0.000 1.787 210 c CB -1.691 40.830 42.510 0.018 0.000 1.900 210 c HN 0.574 nan 8.230 nan 0.000 0.520 211 N N 0.048 118.730 118.700 -0.030 0.000 2.494 211 N HA 0.049 4.787 4.740 -0.003 0.000 0.182 211 N C 0.707 175.957 175.510 -0.432 0.000 1.076 211 N CA 0.965 53.845 53.050 -0.284 0.000 0.908 211 N CB -0.353 37.831 38.487 -0.505 0.000 0.967 211 N HN 0.776 nan 8.380 nan 0.000 0.449 212 Y N -1.268 119.113 120.300 0.135 0.000 2.500 212 Y HA 0.261 4.809 4.550 -0.004 0.000 0.246 212 Y C 1.784 177.844 175.900 0.267 0.000 1.146 212 Y CA -0.283 57.965 58.100 0.246 0.000 1.230 212 Y CB 0.193 38.833 38.460 0.299 0.000 1.214 212 Y HN -0.207 nan 8.280 nan 0.000 0.526 213 V N -0.700 119.362 119.914 0.246 0.000 2.332 213 V HA -0.327 3.791 4.120 -0.003 0.000 0.248 213 V C 2.459 178.625 176.094 0.120 0.000 1.055 213 V CA 2.376 64.768 62.300 0.155 0.000 1.038 213 V CB -0.673 31.199 31.823 0.082 0.000 0.651 213 V HN 0.464 nan 8.190 nan 0.000 0.450 214 S N -1.372 114.406 115.700 0.130 0.000 2.356 214 S HA -0.270 4.198 4.470 -0.003 0.000 0.223 214 S C 1.648 176.329 174.600 0.134 0.000 1.032 214 S CA 1.994 60.254 58.200 0.100 0.000 1.005 214 S CB -0.460 62.797 63.200 0.094 0.000 0.867 214 S HN 0.756 nan 8.310 nan 0.000 0.449 215 W N 1.885 123.222 121.300 0.062 0.000 2.358 215 W HA -0.024 4.634 4.660 -0.004 0.000 0.303 215 W C 1.707 178.232 176.519 0.009 0.000 1.208 215 W CA 1.327 58.710 57.345 0.064 0.000 1.274 215 W CB -0.548 29.024 29.460 0.187 0.000 1.138 215 W HN 0.297 nan 8.180 nan 0.000 0.515 216 I N 0.933 121.448 120.570 -0.092 0.000 2.142 216 I HA -0.363 3.806 4.170 -0.003 0.000 0.240 216 I C 2.481 178.335 176.117 -0.438 0.000 1.078 216 I CA 1.890 62.938 61.300 -0.420 0.000 1.343 216 I CB -0.700 37.239 38.000 -0.102 0.000 1.046 216 I HN -0.065 nan 8.210 nan 0.000 0.405 217 K N 0.432 120.693 120.400 -0.233 0.000 2.032 217 K HA -0.237 4.081 4.320 -0.003 0.000 0.209 217 K C 2.179 178.629 176.600 -0.251 0.000 1.048 217 K CA 1.587 57.745 56.287 -0.215 0.000 0.927 217 K CB -0.229 32.206 32.500 -0.107 0.000 0.712 217 K HN 0.416 nan 8.250 nan 0.000 0.441 218 Q N -0.135 119.536 119.800 -0.214 0.000 2.079 218 Q HA -0.111 4.227 4.340 -0.003 0.000 0.200 218 Q C 2.123 177.952 176.000 -0.286 0.000 0.974 218 Q CA 1.650 57.340 55.803 -0.188 0.000 0.840 218 Q CB -0.114 28.564 28.738 -0.101 0.000 0.898 218 Q HN 0.309 nan 8.270 nan 0.000 0.430 219 T N 1.364 115.628 114.554 -0.483 0.000 2.737 219 T HA -0.088 4.260 4.350 -0.003 0.000 0.265 219 T C 1.891 176.234 174.700 -0.594 0.000 1.038 219 T CA 0.919 62.678 62.100 -0.568 0.000 1.144 219 T CB -0.146 68.144 68.868 -0.964 0.000 0.866 219 T HN 0.195 nan 8.240 nan 0.000 0.434 220 I N 1.289 121.374 120.570 -0.809 0.000 2.315 220 I HA -0.139 4.029 4.170 -0.003 0.000 0.248 220 I C 2.814 178.682 176.117 -0.415 0.000 1.117 220 I CA 0.974 61.654 61.300 -1.033 0.000 1.404 220 I CB -0.389 36.898 38.000 -1.188 0.000 1.071 220 I HN 0.187 nan 8.210 nan 0.000 0.419 221 A N -0.442 122.205 122.820 -0.287 0.000 2.067 221 A HA -0.092 4.226 4.320 -0.003 0.000 0.219 221 A C 2.247 179.788 177.584 -0.072 0.000 1.158 221 A CA 1.516 53.474 52.037 -0.131 0.000 0.661 221 A CB -0.300 18.632 19.000 -0.114 0.000 0.801 221 A HN 0.371 nan 8.150 nan 0.000 0.452 222 S N -0.447 115.195 115.700 -0.096 0.000 2.540 222 S HA 0.190 4.658 4.470 -0.003 0.000 0.218 222 S C 0.121 174.731 174.600 0.016 0.000 0.977 222 S CA -0.272 57.905 58.200 -0.038 0.000 0.918 222 S CB -0.089 63.080 63.200 -0.053 0.000 0.806 222 S HN 0.683 nan 8.310 nan 0.000 0.496 223 N N 0.000 118.739 118.700 0.065 0.000 1.763 223 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 223 N CA 0.000 53.173 53.050 0.205 0.000 0.885 223 N CB 0.000 38.669 38.487 0.303 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667