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 1mzd_1_A DATA FIRST_RESID 14 DATA SEQUENCE MEIIGGKEVS PHSRPFMASI QYXGGHHVcG GVLIDPQWVL TAAHcQKGQS DATA SEQUENCE PTVVLGAHSL SKNEASKQTL EIKKFIPFSR VTSDPQSNDI MLVKLQTAAK DATA SEQUENCE LNKHVKMLHI RSKXTSLRSG TKcKVTGWGA TDPDLRXPSD TLREVTVTVL DATA SEQUENCE SRKLcNSYYD PFITKDMVcA GDAKKDScKG DAGGPLIcKX XGXXVFHAIV DATA SEQUENCE SGGHXEcGVT KPGIYTLLKK YQTWIKSNLV PPHTN 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.301 176.300 0.001 0.000 1.140 14 M CA 0.000 55.301 55.300 0.001 0.000 0.988 14 M CB 0.000 32.600 32.600 0.001 0.000 1.302 15 E N 1.380 121.581 120.200 0.001 0.000 3.218 15 E HA 0.550 4.899 4.350 -0.001 0.000 0.265 15 E C -0.584 176.017 176.600 0.001 0.000 1.393 15 E CA -0.753 55.648 56.400 0.001 0.000 1.160 15 E CB 0.685 30.386 29.700 0.001 0.000 1.272 15 E HN 0.163 nan 8.360 nan 0.000 0.720 16 I N 0.627 121.198 120.570 0.001 0.000 8.813 16 I HA -0.229 3.941 4.170 -0.001 0.000 0.126 16 I C -0.931 175.187 176.117 0.002 0.000 1.855 16 I CA 0.767 62.069 61.300 0.002 0.000 2.050 16 I CB -0.663 37.338 38.000 0.002 0.000 3.888 16 I HN 0.408 nan 8.210 nan 0.000 0.173 17 I N 3.948 124.520 120.570 0.003 0.000 2.752 17 I HA 0.747 4.917 4.170 -0.001 0.000 0.290 17 I C -0.166 175.954 176.117 0.005 0.000 1.507 17 I CA 0.689 61.991 61.300 0.004 0.000 1.038 17 I CB 1.737 39.740 38.000 0.004 0.000 1.390 17 I HN 0.865 nan 8.210 nan 0.000 0.435 18 G N 4.231 113.034 108.800 0.005 0.000 2.634 18 G HA2 0.660 4.620 3.960 -0.001 0.000 0.309 18 G HA3 0.660 4.620 3.960 -0.001 0.000 0.309 18 G C -0.610 174.293 174.900 0.005 0.000 1.299 18 G CA -0.099 45.005 45.100 0.007 0.000 0.798 18 G HN 0.902 nan 8.290 nan 0.000 0.490 19 G N -1.039 107.764 108.800 0.004 0.000 2.580 19 G HA2 0.572 4.532 3.960 -0.001 0.000 0.278 19 G HA3 0.572 4.532 3.960 -0.001 0.000 0.278 19 G C -0.641 174.254 174.900 -0.008 0.000 1.212 19 G CA -0.373 44.726 45.100 -0.002 0.000 0.939 19 G HN 0.562 nan 8.290 nan 0.000 0.513 20 K N -0.366 120.024 120.400 -0.016 0.000 2.464 20 K HA 0.223 4.543 4.320 -0.001 0.000 0.253 20 K C -0.732 175.850 176.600 -0.029 0.000 0.933 20 K CA -0.675 55.602 56.287 -0.016 0.000 0.801 20 K CB 2.857 35.351 32.500 -0.010 0.000 1.271 20 K HN 0.685 nan 8.250 nan 0.000 0.430 21 E N 2.562 122.749 120.200 -0.022 0.000 2.344 21 E HA 0.106 4.456 4.350 -0.001 0.000 0.270 21 E C -0.079 176.522 176.600 0.002 0.000 1.021 21 E CA -0.637 55.751 56.400 -0.021 0.000 0.887 21 E CB 0.805 30.508 29.700 0.004 0.000 0.997 21 E HN 0.397 nan 8.360 nan 0.000 0.429 22 V N 2.146 122.057 119.914 -0.004 0.000 3.214 22 V HA 0.242 4.362 4.120 -0.001 0.000 0.306 22 V C 0.407 176.487 176.094 -0.023 0.000 1.078 22 V CA -0.755 61.533 62.300 -0.019 0.000 1.077 22 V CB 1.531 33.311 31.823 -0.072 0.000 1.121 22 V HN 0.670 nan 8.190 nan 0.000 0.468 23 S N 3.526 119.180 115.700 -0.077 0.000 2.509 23 S HA 0.260 4.730 4.470 -0.001 0.000 0.287 23 S C -2.251 172.186 174.600 -0.272 0.000 1.248 23 S CA -0.544 57.576 58.200 -0.133 0.000 1.089 23 S CB -0.367 62.787 63.200 -0.077 0.000 0.900 23 S HN 0.846 nan 8.310 nan 0.000 0.496 24 P HA -0.075 nan 4.420 nan 0.000 0.257 24 P C -0.244 176.860 177.300 -0.327 0.000 1.144 24 P CA 1.055 63.608 63.100 -0.911 0.000 0.761 24 P CB -0.123 31.178 31.700 -0.665 0.000 0.734 25 H N 0.232 119.132 119.070 -0.285 0.000 2.903 25 H HA -0.153 4.402 4.556 -0.001 0.000 0.285 25 H C 0.960 176.210 175.328 -0.130 0.000 1.231 25 H CA 0.991 56.919 56.048 -0.199 0.000 1.135 25 H CB -2.270 27.264 29.762 -0.380 0.000 1.328 25 H HN 0.451 nan 8.280 nan 0.000 0.388 26 S N -1.011 114.636 115.700 -0.089 0.000 2.558 26 S HA 0.157 4.627 4.470 -0.001 0.000 0.217 26 S C 1.170 175.703 174.600 -0.111 0.000 0.975 26 S CA 0.016 58.181 58.200 -0.058 0.000 0.912 26 S CB 0.503 63.666 63.200 -0.061 0.000 0.776 26 S HN 0.252 nan 8.310 nan 0.000 0.526 27 R N 1.303 121.638 120.500 -0.274 0.000 2.886 27 R HA 0.428 4.768 4.340 -0.001 0.000 0.306 27 R C -2.493 173.319 176.300 -0.814 0.000 1.300 27 R CA -2.377 53.301 56.100 -0.704 0.000 1.441 27 R CB 0.080 29.894 30.300 -0.810 0.000 1.328 27 R HN 0.183 nan 8.270 nan 0.000 0.629 28 P HA -0.208 nan 4.420 nan 0.000 0.222 28 P C 0.353 177.608 177.300 -0.074 0.000 1.139 28 P CA 1.172 64.220 63.100 -0.087 0.000 0.790 28 P CB -0.017 31.728 31.700 0.076 0.000 0.757 29 F N -4.614 115.352 119.950 0.027 0.000 2.698 29 F HA 0.267 4.794 4.527 -0.001 0.000 0.295 29 F C 0.972 176.781 175.800 0.015 0.000 1.124 29 F CA -0.464 57.536 58.000 0.000 0.000 1.426 29 F CB -1.176 37.786 39.000 -0.063 0.000 1.120 29 F HN -0.279 nan 8.300 nan 0.000 0.583 30 M N 2.098 121.508 119.600 -0.316 0.000 2.252 30 M HA 0.371 4.851 4.480 -0.001 0.000 0.329 30 M C 0.035 176.439 176.300 0.173 0.000 1.101 30 M CA -0.009 55.269 55.300 -0.037 0.000 1.117 30 M CB 0.180 32.650 32.600 -0.217 0.000 1.563 30 M HN 0.346 nan 8.290 nan 0.000 0.445 31 A N 2.081 125.072 122.820 0.284 0.000 2.486 31 A HA 0.590 4.910 4.320 -0.001 0.000 0.300 31 A C -0.714 177.052 177.584 0.304 0.000 1.048 31 A CA -0.615 51.574 52.037 0.253 0.000 0.696 31 A CB 1.655 20.754 19.000 0.164 0.000 1.278 31 A HN 0.674 nan 8.150 nan 0.000 0.405 32 S N 2.231 118.016 115.700 0.142 0.000 2.437 32 S HA 0.610 5.080 4.470 -0.001 0.000 0.305 32 S C -0.236 174.378 174.600 0.023 0.000 1.109 32 S CA -0.606 57.653 58.200 0.098 0.000 1.099 32 S CB -0.015 63.077 63.200 -0.181 0.000 1.004 32 S HN 0.489 nan 8.310 nan 0.000 0.475 33 I N 4.601 125.162 120.570 -0.016 0.000 2.365 33 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 33 I C 0.269 176.290 176.117 -0.161 0.000 1.004 33 I CA -0.108 61.142 61.300 -0.085 0.000 1.311 33 I CB 1.021 38.996 38.000 -0.041 0.000 1.401 33 I HN 0.702 nan 8.210 nan 0.000 0.491 34 Q N 4.877 124.560 119.800 -0.195 0.000 2.331 34 Q HA 0.503 4.842 4.340 -0.001 0.000 0.272 34 Q C -1.595 174.253 176.000 -0.253 0.000 1.062 34 Q CA -0.640 55.068 55.803 -0.159 0.000 0.806 34 Q CB 3.123 31.796 28.738 -0.109 0.000 1.312 34 Q HN 0.416 nan 8.270 nan 0.000 0.431 38 G N 0.295 108.951 108.800 -0.240 0.000 2.189 38 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 38 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 38 G C 0.183 174.893 174.900 -0.316 0.000 0.975 38 G CA 0.612 45.534 45.100 -0.296 0.000 0.644 38 G HN 0.831 nan 8.290 nan 0.000 0.537 39 H N -0.322 118.755 119.070 0.011 0.000 2.459 39 H HA 0.447 5.003 4.556 -0.001 0.000 0.332 39 H C 0.395 175.740 175.328 0.030 0.000 1.094 39 H CA -0.682 55.380 56.048 0.024 0.000 1.224 39 H CB 1.056 30.842 29.762 0.041 0.000 1.449 39 H HN 0.472 nan 8.280 nan 0.000 0.484 40 H N 2.478 121.574 119.070 0.043 0.000 2.886 40 H HA 0.155 4.710 4.556 -0.001 0.000 0.329 40 H C 0.721 176.086 175.328 0.061 0.000 1.044 40 H CA 0.105 56.138 56.048 -0.025 0.000 1.456 40 H CB 0.659 30.331 29.762 -0.149 0.000 1.464 40 H HN 0.385 nan 8.280 nan 0.000 0.573 41 V N 0.940 120.541 119.914 -0.522 0.000 3.480 41 V HA 0.314 4.434 4.120 -0.001 0.000 0.263 41 V C 0.421 176.304 176.094 -0.353 0.000 1.442 41 V CA 0.123 62.269 62.300 -0.257 0.000 1.053 41 V CB -0.440 31.401 31.823 0.031 0.000 0.846 41 V HN 0.680 nan 8.190 nan 0.000 0.440 42 c N -0.348 117.869 118.600 -0.639 0.000 3.306 42 c HA 0.800 5.370 4.570 -0.001 0.000 0.335 42 c C 0.730 174.871 174.090 0.085 0.000 1.382 42 c CA -0.245 55.987 56.329 -0.162 0.000 1.254 42 c CB 1.176 43.709 42.510 0.037 0.000 1.555 42 c HN 0.692 nan 8.230 nan 0.000 0.463 43 G N -0.219 108.753 108.800 0.287 0.000 2.522 43 G HA2 0.769 4.728 3.960 -0.001 0.000 0.304 43 G HA3 0.769 4.728 3.960 -0.001 0.000 0.304 43 G C -0.268 174.793 174.900 0.268 0.000 1.210 43 G CA 0.266 45.591 45.100 0.375 0.000 0.960 43 G HN 1.488 nan 8.290 nan 0.000 0.497 44 G N -2.580 106.381 108.800 0.268 0.000 2.523 44 G HA2 0.538 4.498 3.960 -0.001 0.000 0.291 44 G HA3 0.538 4.498 3.960 -0.001 0.000 0.291 44 G C -2.021 173.005 174.900 0.210 0.000 1.450 44 G CA -0.372 44.864 45.100 0.226 0.000 0.790 44 G HN 1.101 nan 8.290 nan 0.000 0.496 45 V N 0.890 120.912 119.914 0.181 0.000 2.482 45 V HA 0.417 4.537 4.120 -0.001 0.000 0.295 45 V C -0.241 175.932 176.094 0.132 0.000 1.026 45 V CA -0.699 61.678 62.300 0.128 0.000 0.856 45 V CB 1.410 33.162 31.823 -0.118 0.000 1.001 45 V HN 0.830 nan 8.190 nan 0.000 0.424 46 L N 6.824 128.136 121.223 0.147 0.000 2.477 46 L HA 0.317 4.657 4.340 -0.001 0.000 0.272 46 L C 0.739 177.658 176.870 0.081 0.000 1.157 46 L CA 0.849 55.764 54.840 0.124 0.000 0.889 46 L CB 0.320 42.452 42.059 0.121 0.000 1.158 46 L HN 0.757 nan 8.230 nan 0.000 0.473 47 I N -0.117 120.504 120.570 0.085 0.000 4.240 47 I HA 0.570 4.740 4.170 -0.001 0.000 0.331 47 I C -0.474 175.644 176.117 0.003 0.000 1.381 47 I CA -0.307 61.005 61.300 0.019 0.000 1.136 47 I CB 0.521 38.561 38.000 0.067 0.000 1.137 47 I HN 0.566 nan 8.210 nan 0.000 0.411 48 D N 0.107 120.554 120.400 0.078 0.000 2.734 48 D HA 0.257 4.896 4.640 -0.001 0.000 0.224 48 D C -2.320 174.066 176.300 0.143 0.000 1.222 48 D CA -0.913 53.151 54.000 0.106 0.000 0.761 48 D CB 2.099 42.988 40.800 0.148 0.000 1.569 48 D HN -0.324 nan 8.370 nan 0.000 0.477 49 P HA -0.218 nan 4.420 nan 0.000 0.221 49 P C 0.155 177.479 177.300 0.041 0.000 1.153 49 P CA 1.374 64.515 63.100 0.068 0.000 0.858 49 P CB 0.192 31.927 31.700 0.058 0.000 0.783 50 Q N -2.931 116.909 119.800 0.066 0.000 2.106 50 Q HA 0.167 4.506 4.340 -0.001 0.000 0.273 50 Q C -1.391 174.395 176.000 -0.356 0.000 0.853 50 Q CA -0.235 55.480 55.803 -0.147 0.000 1.118 50 Q CB 0.331 28.925 28.738 -0.241 0.000 1.240 50 Q HN 0.152 nan 8.270 nan 0.000 0.445 51 W N -0.270 121.010 121.300 -0.034 0.000 3.259 51 W HA 0.492 5.152 4.660 -0.001 0.000 0.331 51 W C -0.994 175.524 176.519 -0.002 0.000 1.144 51 W CA -0.591 56.736 57.345 -0.031 0.000 1.227 51 W CB 1.391 30.827 29.460 -0.040 0.000 1.371 51 W HN -0.256 nan 8.180 nan 0.000 0.491 52 V N 4.104 124.169 119.914 0.252 0.000 2.628 52 V HA 0.526 4.645 4.120 -0.001 0.000 0.306 52 V C -0.994 175.246 176.094 0.244 0.000 1.045 52 V CA -1.109 61.311 62.300 0.199 0.000 0.905 52 V CB 1.930 33.829 31.823 0.126 0.000 0.997 52 V HN 0.377 nan 8.190 nan 0.000 0.436 53 L N 4.201 125.569 121.223 0.241 0.000 2.305 53 L HA 0.832 5.172 4.340 -0.001 0.000 0.284 53 L C -0.199 176.837 176.870 0.276 0.000 1.013 53 L CA 0.841 55.849 54.840 0.279 0.000 0.819 53 L CB 1.598 43.844 42.059 0.312 0.000 1.227 53 L HN 0.843 nan 8.230 nan 0.000 0.417 54 T N 3.156 117.874 114.554 0.273 0.000 2.787 54 T HA 0.799 5.149 4.350 -0.001 0.000 0.297 54 T C -0.806 174.023 174.700 0.214 0.000 1.221 54 T CA -0.051 62.193 62.100 0.241 0.000 1.006 54 T CB 1.209 70.210 68.868 0.223 0.000 1.328 54 T HN 0.871 nan 8.240 nan 0.000 0.509 55 A N 0.711 123.640 122.820 0.183 0.000 2.425 55 A HA 0.632 4.952 4.320 -0.001 0.000 0.242 55 A C 1.521 179.204 177.584 0.164 0.000 1.077 55 A CA 0.442 52.566 52.037 0.145 0.000 0.781 55 A CB -0.263 18.825 19.000 0.147 0.000 1.020 55 A HN 1.245 nan 8.150 nan 0.000 0.494 56 A N -0.018 122.880 122.820 0.130 0.000 2.021 56 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 56 A C 1.765 179.411 177.584 0.104 0.000 1.163 56 A CA 1.665 53.778 52.037 0.127 0.000 0.676 56 A CB -0.888 18.169 19.000 0.095 0.000 0.818 56 A HN 1.193 nan 8.150 nan 0.000 0.453 57 H N -0.270 118.813 119.070 0.022 0.000 2.426 57 H HA -0.190 4.365 4.556 -0.000 0.000 0.298 57 H C 1.427 176.759 175.328 0.007 0.000 1.107 57 H CA 2.084 58.131 56.048 -0.001 0.000 1.298 57 H CB -0.692 29.065 29.762 -0.008 0.000 1.377 57 H HN 0.398 nan 8.280 nan 0.000 0.519 58 c N 1.574 120.187 118.600 0.022 0.000 2.503 58 c HA 0.023 4.593 4.570 -0.001 0.000 0.285 58 c C 1.150 175.253 174.090 0.022 0.000 1.473 58 c CA 0.402 56.738 56.329 0.012 0.000 1.708 58 c CB -2.050 40.541 42.510 0.134 0.000 1.638 58 c HN 0.644 nan 8.230 nan 0.000 0.585 59 Q N 0.498 120.241 119.800 -0.095 0.000 2.297 59 Q HA 0.287 4.627 4.340 -0.001 0.000 0.269 59 Q C 0.729 176.569 176.000 -0.268 0.000 1.051 59 Q CA -0.535 55.147 55.803 -0.202 0.000 0.869 59 Q CB 0.930 29.411 28.738 -0.429 0.000 1.346 59 Q HN 0.040 nan 8.270 nan 0.000 0.457 60 K N 0.601 120.996 120.400 -0.009 0.000 2.361 60 K HA 0.249 4.568 4.320 -0.001 0.000 0.194 60 K C 0.369 176.995 176.600 0.042 0.000 1.032 60 K CA 0.893 57.191 56.287 0.019 0.000 1.048 60 K CB 0.163 32.670 32.500 0.012 0.000 0.842 60 K HN 0.628 nan 8.250 nan 0.000 0.526 61 G N -0.514 108.308 108.800 0.035 0.000 2.945 61 G HA2 0.215 4.175 3.960 -0.001 0.000 0.156 61 G HA3 0.215 4.175 3.960 -0.001 0.000 0.156 61 G C -1.072 173.886 174.900 0.097 0.000 1.375 61 G CA -0.536 44.597 45.100 0.054 0.000 1.039 61 G HN 0.273 nan 8.290 nan 0.000 0.586 62 Q N -0.254 119.602 119.800 0.093 0.000 2.449 62 Q HA -0.166 4.174 4.340 -0.001 0.000 0.351 62 Q C 0.277 176.406 176.000 0.214 0.000 1.456 62 Q CA 0.275 56.170 55.803 0.154 0.000 0.951 62 Q CB -1.760 27.083 28.738 0.175 0.000 1.153 62 Q HN 0.918 nan 8.270 nan 0.000 0.341 63 S N 0.188 115.949 115.700 0.102 0.000 3.361 63 S HA 0.149 4.619 4.470 -0.001 0.000 0.396 63 S C -2.099 172.501 174.600 0.000 0.000 1.165 63 S CA -0.799 57.431 58.200 0.049 0.000 1.192 63 S CB 0.031 63.231 63.200 0.001 0.000 0.843 63 S HN 0.169 nan 8.310 nan 0.000 0.528 64 P HA 0.389 nan 4.420 nan 0.000 0.276 64 P C -0.197 176.975 177.300 -0.213 0.000 1.243 64 P CA -0.073 62.872 63.100 -0.259 0.000 0.768 64 P CB 1.212 32.851 31.700 -0.103 0.000 0.856 65 T N 2.258 116.666 114.554 -0.243 0.000 2.916 65 T HA 0.460 4.809 4.350 -0.001 0.000 0.305 65 T C -1.233 173.370 174.700 -0.162 0.000 1.119 65 T CA -0.507 61.488 62.100 -0.175 0.000 1.008 65 T CB 0.941 69.729 68.868 -0.133 0.000 1.129 65 T HN -0.066 nan 8.240 nan 0.000 0.480 66 V N 4.045 123.882 119.914 -0.127 0.000 2.459 66 V HA 0.629 4.748 4.120 -0.001 0.000 0.295 66 V C -0.382 175.673 176.094 -0.064 0.000 1.029 66 V CA -0.560 61.687 62.300 -0.088 0.000 0.874 66 V CB 1.832 33.609 31.823 -0.075 0.000 0.985 66 V HN 0.739 nan 8.190 nan 0.000 0.438 67 V N 6.772 126.656 119.914 -0.049 0.000 2.409 67 V HA 0.541 4.661 4.120 -0.001 0.000 0.291 67 V C -0.163 175.937 176.094 0.010 0.000 1.020 67 V CA -0.386 61.889 62.300 -0.042 0.000 0.848 67 V CB 1.460 33.227 31.823 -0.093 0.000 0.990 67 V HN 0.626 nan 8.190 nan 0.000 0.430 68 L N 2.648 123.891 121.223 0.035 0.000 2.271 68 L HA 0.782 5.122 4.340 -0.001 0.000 0.265 68 L C 1.292 178.229 176.870 0.111 0.000 1.013 68 L CA -0.486 54.403 54.840 0.081 0.000 0.820 68 L CB 1.463 43.563 42.059 0.068 0.000 1.352 68 L HN 0.820 nan 8.230 nan 0.000 0.443 69 G N 0.845 109.738 108.800 0.154 0.000 2.341 69 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.292 69 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.292 69 G C -0.035 175.036 174.900 0.284 0.000 1.021 69 G CA 0.504 45.743 45.100 0.231 0.000 0.905 69 G HN 0.873 nan 8.290 nan 0.000 0.508 70 A N -1.529 121.423 122.820 0.220 0.000 2.356 70 A HA 0.863 5.183 4.320 -0.001 0.000 0.323 70 A C 0.334 177.996 177.584 0.130 0.000 1.119 70 A CA 0.455 52.602 52.037 0.183 0.000 0.790 70 A CB 1.373 20.428 19.000 0.091 0.000 1.273 70 A HN 0.829 nan 8.150 nan 0.000 0.452 71 H N 0.654 119.669 119.070 -0.093 0.000 2.326 71 H HA 0.312 4.867 4.556 -0.001 0.000 0.272 71 H C 0.679 176.103 175.328 0.160 0.000 0.949 71 H CA 1.236 57.200 56.048 -0.141 0.000 1.175 71 H CB 0.326 29.835 29.762 -0.420 0.000 1.462 71 H HN 0.574 nan 8.280 nan 0.000 0.514 72 S N 0.506 116.222 115.700 0.026 0.000 2.457 72 S HA 0.213 4.683 4.470 -0.001 0.000 0.289 72 S C 0.826 175.389 174.600 -0.062 0.000 1.163 72 S CA -0.584 57.599 58.200 -0.028 0.000 1.078 72 S CB 0.481 63.683 63.200 0.003 0.000 0.987 72 S HN 0.334 nan 8.310 nan 0.000 0.482 73 L N 4.913 126.040 121.223 -0.160 0.000 2.275 73 L HA 0.062 4.402 4.340 -0.001 0.000 0.215 73 L C 2.450 179.232 176.870 -0.147 0.000 1.119 73 L CA 1.539 56.200 54.840 -0.298 0.000 0.790 73 L CB -0.811 40.987 42.059 -0.435 0.000 0.919 73 L HN 0.763 nan 8.230 nan 0.000 0.443 74 S N -1.555 114.097 115.700 -0.080 0.000 2.438 74 S HA 0.083 4.552 4.470 -0.001 0.000 0.220 74 S C 0.945 175.532 174.600 -0.021 0.000 1.045 74 S CA -0.065 58.111 58.200 -0.040 0.000 0.940 74 S CB 0.146 63.333 63.200 -0.021 0.000 0.863 74 S HN 0.226 nan 8.310 nan 0.000 0.539 75 K N 2.388 122.784 120.400 -0.006 0.000 2.380 75 K HA 0.105 4.424 4.320 -0.001 0.000 0.267 75 K C 0.158 176.767 176.600 0.016 0.000 0.990 75 K CA -0.066 56.227 56.287 0.012 0.000 0.946 75 K CB 0.187 32.705 32.500 0.030 0.000 0.937 75 K HN 0.402 nan 8.250 nan 0.000 0.491 76 N N 1.183 119.894 118.700 0.019 0.000 2.399 76 N HA 0.006 4.746 4.740 -0.001 0.000 0.250 76 N C -1.004 174.531 175.510 0.043 0.000 1.272 76 N CA 0.012 53.075 53.050 0.021 0.000 0.928 76 N CB 0.613 39.109 38.487 0.015 0.000 1.158 76 N HN 0.428 nan 8.380 nan 0.000 0.463 77 E N -0.219 120.010 120.200 0.048 0.000 2.388 77 E HA 0.212 4.562 4.350 -0.001 0.000 0.289 77 E C -0.584 176.049 176.600 0.055 0.000 0.944 77 E CA -0.575 55.868 56.400 0.071 0.000 0.792 77 E CB 1.454 31.234 29.700 0.134 0.000 1.239 77 E HN 0.674 nan 8.360 nan 0.000 0.412 78 A N 1.558 124.401 122.820 0.038 0.000 2.178 78 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 78 A C 1.512 179.122 177.584 0.044 0.000 1.157 78 A CA 1.706 53.760 52.037 0.030 0.000 0.689 78 A CB -0.112 18.899 19.000 0.019 0.000 0.787 78 A HN 0.407 nan 8.150 nan 0.000 0.465 79 S N -0.489 115.246 115.700 0.058 0.000 2.475 79 S HA 0.077 4.547 4.470 -0.001 0.000 0.224 79 S C 0.776 175.444 174.600 0.112 0.000 1.042 79 S CA -0.126 58.132 58.200 0.098 0.000 0.935 79 S CB 0.056 63.272 63.200 0.027 0.000 0.801 79 S HN 0.565 nan 8.310 nan 0.000 0.509 80 K N 2.094 122.559 120.400 0.108 0.000 2.527 80 K HA 0.084 4.403 4.320 -0.001 0.000 0.278 80 K C -0.244 176.384 176.600 0.045 0.000 0.981 80 K CA 0.748 57.082 56.287 0.079 0.000 1.009 80 K CB 0.148 32.678 32.500 0.050 0.000 0.895 80 K HN 0.333 nan 8.250 nan 0.000 0.493 81 Q N 1.434 121.254 119.800 0.034 0.000 2.275 81 Q HA 0.183 4.523 4.340 -0.001 0.000 0.266 81 Q C -1.273 174.722 176.000 -0.009 0.000 1.002 81 Q CA -0.411 55.400 55.803 0.012 0.000 0.761 81 Q CB 2.396 31.146 28.738 0.020 0.000 1.255 81 Q HN 0.423 nan 8.270 nan 0.000 0.446 82 T N 3.697 118.236 114.554 -0.025 0.000 2.756 82 T HA 0.483 4.832 4.350 -0.001 0.000 0.290 82 T C -0.558 174.109 174.700 -0.055 0.000 0.985 82 T CA -0.338 61.735 62.100 -0.045 0.000 0.955 82 T CB 0.265 69.102 68.868 -0.053 0.000 0.930 82 T HN 0.211 nan 8.240 nan 0.000 0.451 83 L N 2.633 123.816 121.223 -0.067 0.000 2.298 83 L HA 0.607 4.946 4.340 -0.001 0.000 0.268 83 L C 0.500 177.305 176.870 -0.110 0.000 1.010 83 L CA -0.749 54.040 54.840 -0.084 0.000 0.812 83 L CB 1.046 43.053 42.059 -0.087 0.000 1.331 83 L HN 0.507 nan 8.230 nan 0.000 0.450 84 E N 0.284 120.408 120.200 -0.126 0.000 2.212 84 E HA 0.487 4.837 4.350 -0.001 0.000 0.268 84 E C -1.042 175.437 176.600 -0.201 0.000 0.902 84 E CA -0.661 55.650 56.400 -0.148 0.000 0.779 84 E CB 1.979 31.608 29.700 -0.119 0.000 1.172 84 E HN 0.352 nan 8.360 nan 0.000 0.409 85 I N 3.458 123.875 120.570 -0.255 0.000 2.587 85 I HA -0.052 4.118 4.170 -0.001 0.000 0.284 85 I C 1.598 177.515 176.117 -0.333 0.000 1.134 85 I CA 0.467 61.541 61.300 -0.378 0.000 1.410 85 I CB 0.505 38.143 38.000 -0.603 0.000 1.392 85 I HN 0.565 nan 8.210 nan 0.000 0.545 86 K N 7.107 127.302 120.400 -0.342 0.000 2.067 86 K HA 0.016 4.336 4.320 -0.001 0.000 0.203 86 K C 0.001 176.459 176.600 -0.238 0.000 1.048 86 K CA 0.999 57.124 56.287 -0.270 0.000 0.954 86 K CB 0.361 32.679 32.500 -0.303 0.000 0.737 86 K HN 0.704 nan 8.250 nan 0.000 0.444 87 K N -0.563 119.659 120.400 -0.297 0.000 2.580 87 K HA 0.164 4.483 4.320 -0.001 0.000 0.258 87 K C -1.465 175.050 176.600 -0.141 0.000 0.936 87 K CA -0.708 55.486 56.287 -0.154 0.000 0.852 87 K CB 0.504 32.974 32.500 -0.052 0.000 1.329 87 K HN -0.216 nan 8.250 nan 0.000 0.430 88 F N 3.155 123.134 119.950 0.049 0.000 2.438 88 F HA 0.310 4.836 4.527 -0.001 0.000 0.356 88 F C 0.410 176.309 175.800 0.165 0.000 1.099 88 F CA -0.752 57.311 58.000 0.105 0.000 1.185 88 F CB 0.763 39.826 39.000 0.106 0.000 1.115 88 F HN 0.307 nan 8.300 nan 0.000 0.526 89 I N 5.996 126.815 120.570 0.415 0.000 2.388 89 I HA 0.267 4.437 4.170 -0.001 0.000 0.281 89 I C -2.549 173.892 176.117 0.539 0.000 1.046 89 I CA -2.389 59.171 61.300 0.433 0.000 1.187 89 I CB 0.528 38.796 38.000 0.447 0.000 1.351 89 I HN 0.266 nan 8.210 nan 0.000 0.472 90 P HA 0.250 nan 4.420 nan 0.000 0.283 90 P C 0.588 178.044 177.300 0.260 0.000 1.271 90 P CA -0.521 62.777 63.100 0.331 0.000 0.841 90 P CB 1.678 33.498 31.700 0.200 0.000 1.122 91 F N 0.875 120.747 119.950 -0.130 0.000 2.546 91 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 91 F C 1.277 176.994 175.800 -0.137 0.000 1.120 91 F CA 0.639 58.410 58.000 -0.382 0.000 1.456 91 F CB 0.182 38.824 39.000 -0.596 0.000 1.088 91 F HN 0.264 nan 8.300 nan 0.000 0.572 92 S N 0.804 116.517 115.700 0.021 0.000 2.617 92 S HA 0.390 4.860 4.470 -0.001 0.000 0.283 92 S C -0.211 174.389 174.600 -0.001 0.000 1.189 92 S CA -1.014 57.185 58.200 -0.002 0.000 1.036 92 S CB 1.249 64.473 63.200 0.040 0.000 1.014 92 S HN 0.375 nan 8.310 nan 0.000 0.522 93 R N 1.928 122.419 120.500 -0.014 0.000 2.205 93 R HA 0.562 4.902 4.340 -0.001 0.000 0.342 93 R C 0.288 176.601 176.300 0.022 0.000 1.058 93 R CA -0.689 55.417 56.100 0.009 0.000 0.904 93 R CB 0.022 30.318 30.300 -0.006 0.000 1.089 93 R HN 0.526 nan 8.270 nan 0.000 0.471 94 V N 0.940 120.877 119.914 0.039 0.000 0.614 94 V HA -0.472 3.647 4.120 -0.001 0.000 0.092 94 V C 1.555 177.662 176.094 0.021 0.000 1.640 94 V CA 2.663 64.983 62.300 0.034 0.000 3.331 94 V CB -2.001 29.837 31.823 0.026 0.000 0.607 94 V HN 1.015 nan 8.190 nan 0.000 0.622 95 T N -5.806 108.757 114.554 0.014 0.000 3.400 95 T HA 0.418 4.768 4.350 -0.001 0.000 0.228 95 T C 0.841 175.548 174.700 0.010 0.000 0.992 95 T CA 1.523 63.627 62.100 0.008 0.000 1.222 95 T CB 1.102 69.972 68.868 0.003 0.000 1.236 95 T HN 1.634 nan 8.240 nan 0.000 0.357 96 S N 1.753 117.458 115.700 0.009 0.000 3.236 96 S HA -0.170 4.299 4.470 -0.001 0.000 0.629 96 S C -0.886 173.722 174.600 0.013 0.000 2.873 96 S CA 1.249 59.454 58.200 0.010 0.000 3.603 96 S CB -1.550 61.656 63.200 0.011 0.000 0.287 96 S HN 0.860 nan 8.310 nan 0.000 1.458 97 D N 3.827 124.239 120.400 0.020 0.000 2.443 97 D HA 0.411 5.051 4.640 -0.001 0.000 0.221 97 D C -1.945 174.371 176.300 0.027 0.000 1.097 97 D CA -1.102 52.910 54.000 0.021 0.000 0.865 97 D CB 0.694 41.508 40.800 0.023 0.000 1.034 97 D HN 0.193 nan 8.370 nan 0.000 0.511 98 P HA -0.008 nan 4.420 nan 0.000 0.238 98 P C -0.246 177.068 177.300 0.023 0.000 1.714 98 P CA 0.159 63.273 63.100 0.023 0.000 0.908 98 P CB 0.586 32.293 31.700 0.012 0.000 1.893 99 Q N -0.411 119.404 119.800 0.026 0.000 3.062 99 Q HA 0.204 4.544 4.340 -0.001 0.000 0.214 99 Q C 0.996 177.009 176.000 0.021 0.000 1.160 99 Q CA -0.100 55.713 55.803 0.017 0.000 0.318 99 Q CB -0.686 28.062 28.738 0.017 0.000 5.730 99 Q HN 0.140 nan 8.270 nan 0.000 0.318 100 S N 2.021 117.738 115.700 0.029 0.000 2.687 100 S HA -0.017 4.453 4.470 -0.001 0.000 0.248 100 S C 0.396 175.011 174.600 0.025 0.000 1.390 100 S CA 0.059 58.277 58.200 0.030 0.000 0.963 100 S CB -0.189 63.040 63.200 0.047 0.000 0.957 100 S HN 0.471 nan 8.310 nan 0.000 0.584 101 N N 0.593 119.291 118.700 -0.003 0.000 2.754 101 N HA -0.159 4.581 4.740 -0.001 0.000 0.248 101 N C -0.887 174.512 175.510 -0.185 0.000 1.093 101 N CA 0.599 53.580 53.050 -0.115 0.000 0.699 101 N CB -1.298 37.203 38.487 0.024 0.000 1.016 101 N HN 0.645 nan 8.380 nan 0.000 0.552 102 D N 1.131 121.454 120.400 -0.129 0.000 2.598 102 D HA 0.295 4.935 4.640 -0.001 0.000 0.231 102 D C -0.278 175.930 176.300 -0.154 0.000 1.127 102 D CA 0.098 54.048 54.000 -0.083 0.000 1.126 102 D CB -0.370 40.413 40.800 -0.029 0.000 1.124 102 D HN 0.414 nan 8.370 nan 0.000 0.485 103 I N 2.329 122.762 120.570 -0.229 0.000 2.644 103 I HA 0.473 4.643 4.170 -0.001 0.000 0.291 103 I C -1.731 174.364 176.117 -0.037 0.000 1.180 103 I CA -0.661 60.495 61.300 -0.241 0.000 1.040 103 I CB 1.645 39.216 38.000 -0.714 0.000 1.255 103 I HN 0.202 nan 8.210 nan 0.000 0.422 104 M N 7.256 127.000 119.600 0.240 0.000 2.575 104 M HA 0.620 5.099 4.480 -0.001 0.000 0.284 104 M C -2.183 174.467 176.300 0.583 0.000 1.253 104 M CA -0.705 54.877 55.300 0.469 0.000 0.861 104 M CB 2.238 35.040 32.600 0.336 0.000 1.733 104 M HN 0.546 nan 8.290 nan 0.000 0.462 105 L N 3.461 125.050 121.223 0.610 0.000 2.319 105 L HA 0.565 4.905 4.340 -0.001 0.000 0.281 105 L C -1.129 175.983 176.870 0.403 0.000 1.005 105 L CA -0.940 54.158 54.840 0.431 0.000 0.828 105 L CB 1.927 44.124 42.059 0.230 0.000 1.227 105 L HN 0.443 nan 8.230 nan 0.000 0.415 106 V N 4.004 124.092 119.914 0.290 0.000 2.406 106 V HA 0.297 4.417 4.120 -0.001 0.000 0.272 106 V C 0.301 176.339 176.094 -0.093 0.000 1.043 106 V CA -0.643 61.697 62.300 0.066 0.000 0.915 106 V CB 1.400 33.225 31.823 0.003 0.000 0.988 106 V HN 0.477 nan 8.190 nan 0.000 0.466 107 K N 5.725 125.915 120.400 -0.349 0.000 2.253 107 K HA 0.494 4.814 4.320 -0.001 0.000 0.277 107 K C -0.640 175.622 176.600 -0.563 0.000 1.053 107 K CA -0.291 55.538 56.287 -0.763 0.000 0.892 107 K CB 0.949 32.949 32.500 -0.834 0.000 1.102 107 K HN 0.562 nan 8.250 nan 0.000 0.469 108 L N 3.229 124.135 121.223 -0.528 0.000 2.456 108 L HA 0.228 4.567 4.340 -0.001 0.000 0.257 108 L C 1.893 178.567 176.870 -0.326 0.000 1.162 108 L CA -0.422 54.204 54.840 -0.355 0.000 0.808 108 L CB 0.533 42.437 42.059 -0.258 0.000 1.136 108 L HN 0.566 nan 8.230 nan 0.000 0.466 109 Q N -0.181 119.476 119.800 -0.238 0.000 2.083 109 Q HA -0.005 4.335 4.340 -0.001 0.000 0.198 109 Q C -0.217 175.682 176.000 -0.168 0.000 0.969 109 Q CA 1.091 56.778 55.803 -0.193 0.000 0.838 109 Q CB 0.237 28.887 28.738 -0.147 0.000 0.900 109 Q HN 0.715 nan 8.270 nan 0.000 0.436 110 T N -0.269 114.197 114.554 -0.147 0.000 2.909 110 T HA 0.569 4.918 4.350 -0.001 0.000 0.299 110 T C -0.973 173.665 174.700 -0.105 0.000 1.073 110 T CA -0.688 61.345 62.100 -0.112 0.000 0.999 110 T CB 1.833 70.653 68.868 -0.080 0.000 1.098 110 T HN 0.221 nan 8.240 nan 0.000 0.477 111 A N 1.513 124.286 122.820 -0.079 0.000 2.466 111 A HA 0.657 4.977 4.320 -0.001 0.000 0.238 111 A C 0.582 178.143 177.584 -0.037 0.000 1.074 111 A CA -0.311 51.694 52.037 -0.053 0.000 0.774 111 A CB -0.246 18.740 19.000 -0.023 0.000 1.015 111 A HN 1.116 nan 8.150 nan 0.000 0.498 112 A N 1.783 124.590 122.820 -0.021 0.000 2.310 112 A HA 0.529 4.849 4.320 -0.001 0.000 0.299 112 A C 0.227 177.813 177.584 0.002 0.000 1.147 112 A CA -0.674 51.357 52.037 -0.010 0.000 0.818 112 A CB 0.229 19.229 19.000 0.000 0.000 1.096 112 A HN 0.788 nan 8.150 nan 0.000 0.495 113 K N 1.373 121.774 120.400 0.002 0.000 2.447 113 K HA 0.208 4.528 4.320 -0.001 0.000 0.281 113 K C -1.019 175.589 176.600 0.013 0.000 1.031 113 K CA 0.528 56.818 56.287 0.004 0.000 1.019 113 K CB 0.233 32.733 32.500 0.000 0.000 0.918 113 K HN 0.528 nan 8.250 nan 0.000 0.476 114 L N 5.144 126.374 121.223 0.013 0.000 2.264 114 L HA 0.235 4.575 4.340 -0.001 0.000 0.287 114 L C 0.520 177.393 176.870 0.005 0.000 1.039 114 L CA -0.418 54.433 54.840 0.019 0.000 0.829 114 L CB 0.245 42.320 42.059 0.026 0.000 1.211 114 L HN 0.822 nan 8.230 nan 0.000 0.427 115 N N 1.990 120.688 118.700 -0.003 0.000 3.184 115 N HA 0.315 5.055 4.740 -0.001 0.000 0.353 115 N C 0.375 175.853 175.510 -0.053 0.000 1.441 115 N CA -0.933 52.091 53.050 -0.045 0.000 0.723 115 N CB 1.370 39.811 38.487 -0.077 0.000 1.547 115 N HN 0.249 nan 8.380 nan 0.000 0.624 116 K N -0.852 119.459 120.400 -0.148 0.000 2.296 116 K HA -0.013 4.307 4.320 -0.001 0.000 0.200 116 K C 0.894 177.473 176.600 -0.036 0.000 1.048 116 K CA 0.923 57.130 56.287 -0.132 0.000 0.966 116 K CB -0.034 32.332 32.500 -0.223 0.000 0.754 116 K HN 0.445 nan 8.250 nan 0.000 0.466 117 H N -1.027 118.042 119.070 -0.002 0.000 2.539 117 H HA 0.174 4.729 4.556 -0.001 0.000 0.269 117 H C -0.551 174.815 175.328 0.063 0.000 0.980 117 H CA 0.220 56.282 56.048 0.024 0.000 1.152 117 H CB 0.577 30.308 29.762 -0.053 0.000 1.407 117 H HN -0.138 nan 8.280 nan 0.000 0.564 118 V N 2.656 122.655 119.914 0.141 0.000 2.439 118 V HA 0.214 4.333 4.120 -0.001 0.000 0.277 118 V C -0.036 176.113 176.094 0.091 0.000 1.008 118 V CA -0.853 61.513 62.300 0.110 0.000 0.846 118 V CB 1.703 33.581 31.823 0.092 0.000 1.031 118 V HN 0.309 nan 8.190 nan 0.000 0.441 119 K N 4.352 124.821 120.400 0.114 0.000 2.309 119 K HA 0.921 5.241 4.320 -0.001 0.000 0.243 119 K C -0.768 175.919 176.600 0.145 0.000 1.073 119 K CA -1.075 55.285 56.287 0.123 0.000 0.877 119 K CB 2.163 34.751 32.500 0.146 0.000 1.346 119 K HN 0.341 nan 8.250 nan 0.000 0.478 120 M N 0.723 120.384 119.600 0.102 0.000 2.654 120 M HA 0.432 4.912 4.480 -0.001 0.000 0.310 120 M C -1.168 175.118 176.300 -0.024 0.000 1.211 120 M CA -1.271 54.043 55.300 0.024 0.000 0.947 120 M CB 1.565 34.111 32.600 -0.090 0.000 1.647 120 M HN 0.535 nan 8.290 nan 0.000 0.481 121 L N 1.035 122.170 121.223 -0.146 0.000 2.365 121 L HA 0.480 4.820 4.340 -0.001 0.000 0.273 121 L C -1.166 175.588 176.870 -0.192 0.000 1.000 121 L CA -0.187 54.499 54.840 -0.256 0.000 0.819 121 L CB 1.417 43.071 42.059 -0.676 0.000 1.284 121 L HN 0.541 nan 8.230 nan 0.000 0.418 122 H N 4.072 123.142 119.070 0.000 0.000 2.487 122 H HA 0.492 5.047 4.556 -0.001 0.000 0.333 122 H C -0.218 175.202 175.328 0.153 0.000 1.114 122 H CA -0.266 55.822 56.048 0.066 0.000 1.310 122 H CB 0.887 30.661 29.762 0.021 0.000 1.462 122 H HN 0.504 nan 8.280 nan 0.000 0.516 123 I N 2.234 122.928 120.570 0.207 0.000 2.696 123 I HA 0.069 4.238 4.170 -0.001 0.000 0.284 123 I C 1.168 177.278 176.117 -0.011 0.000 1.129 123 I CA -0.400 60.939 61.300 0.065 0.000 1.410 123 I CB 0.451 38.453 38.000 0.004 0.000 1.399 123 I HN 0.497 nan 8.210 nan 0.000 0.579 124 R N 4.133 124.548 120.500 -0.142 0.000 2.734 124 R HA 0.105 4.444 4.340 -0.001 0.000 0.266 124 R C -0.099 176.155 176.300 -0.077 0.000 1.044 124 R CA 0.289 56.297 56.100 -0.154 0.000 1.128 124 R CB 0.900 31.039 30.300 -0.267 0.000 1.010 124 R HN 0.813 nan 8.270 nan 0.000 0.461 125 S N 1.144 116.808 115.700 -0.060 0.000 4.413 125 S HA 0.290 4.760 4.470 -0.001 0.000 0.213 125 S C -0.453 174.136 174.600 -0.018 0.000 1.104 125 S CA -0.544 57.639 58.200 -0.028 0.000 1.790 125 S CB 0.272 63.460 63.200 -0.020 0.000 0.973 125 S HN 0.646 nan 8.310 nan 0.000 0.757 129 S N 1.197 116.965 115.700 0.113 0.000 2.739 129 S HA 0.860 5.330 4.470 -0.001 0.000 0.306 129 S C -1.207 173.434 174.600 0.069 0.000 1.115 129 S CA -0.903 57.350 58.200 0.089 0.000 0.985 129 S CB 1.583 64.802 63.200 0.033 0.000 1.133 129 S HN 0.676 nan 8.310 nan 0.000 0.541 130 L N 2.193 123.388 121.223 -0.047 0.000 2.388 130 L HA 0.493 4.832 4.340 -0.001 0.000 0.267 130 L C -0.731 176.061 176.870 -0.130 0.000 0.995 130 L CA -0.280 54.437 54.840 -0.205 0.000 0.864 130 L CB 0.636 42.452 42.059 -0.405 0.000 1.216 130 L HN 0.538 nan 8.230 nan 0.000 0.430 131 R N 2.120 122.559 120.500 -0.101 0.000 2.490 131 R HA 0.488 4.828 4.340 -0.001 0.000 0.280 131 R C 0.503 176.754 176.300 -0.081 0.000 1.077 131 R CA -0.092 55.965 56.100 -0.071 0.000 1.065 131 R CB 0.796 31.067 30.300 -0.049 0.000 1.003 131 R HN 0.799 nan 8.270 nan 0.000 0.470 132 S N 1.003 116.663 115.700 -0.066 0.000 2.573 132 S HA 0.284 4.754 4.470 -0.001 0.000 0.277 132 S C 1.224 175.792 174.600 -0.055 0.000 1.346 132 S CA 0.270 58.432 58.200 -0.063 0.000 1.034 132 S CB 1.154 64.322 63.200 -0.053 0.000 0.879 132 S HN 0.915 nan 8.310 nan 0.000 0.528 133 G N 1.321 110.090 108.800 -0.051 0.000 2.213 133 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.236 133 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.236 133 G C 0.231 175.105 174.900 -0.043 0.000 0.991 133 G CA 0.086 45.161 45.100 -0.041 0.000 0.629 133 G HN 1.121 nan 8.290 nan 0.000 0.517 134 T N 1.885 116.403 114.554 -0.059 0.000 2.918 134 T HA 0.453 4.803 4.350 -0.001 0.000 0.302 134 T C 0.395 175.061 174.700 -0.057 0.000 1.045 134 T CA 0.225 62.288 62.100 -0.061 0.000 1.114 134 T CB 1.215 70.029 68.868 -0.090 0.000 0.965 134 T HN 0.335 nan 8.240 nan 0.000 0.540 135 K N 1.786 122.162 120.400 -0.040 0.000 2.262 135 K HA 0.474 4.793 4.320 -0.001 0.000 0.282 135 K C -0.709 175.871 176.600 -0.034 0.000 1.066 135 K CA -0.526 55.742 56.287 -0.032 0.000 0.901 135 K CB 0.553 33.043 32.500 -0.017 0.000 1.089 135 K HN 0.566 nan 8.250 nan 0.000 0.476 136 c N 2.168 120.739 118.600 -0.049 0.000 2.630 136 c HA 0.501 5.071 4.570 -0.001 0.000 0.346 136 c C -0.431 173.643 174.090 -0.028 0.000 1.245 136 c CA -1.029 55.273 56.329 -0.045 0.000 1.804 136 c CB 1.347 43.794 42.510 -0.104 0.000 2.279 136 c HN 0.722 nan 8.230 nan 0.000 0.498 137 K N 0.757 121.155 120.400 -0.004 0.000 2.397 137 K HA 0.683 5.003 4.320 -0.001 0.000 0.253 137 K C -1.560 175.060 176.600 0.033 0.000 0.932 137 K CA -0.407 55.889 56.287 0.014 0.000 0.795 137 K CB 2.047 34.565 32.500 0.029 0.000 1.159 137 K HN 0.370 nan 8.250 nan 0.000 0.424 138 V N 2.290 122.231 119.914 0.044 0.000 2.472 138 V HA 0.368 4.488 4.120 -0.001 0.000 0.290 138 V C -0.271 175.860 176.094 0.063 0.000 1.037 138 V CA -0.395 61.959 62.300 0.090 0.000 0.908 138 V CB 1.798 33.709 31.823 0.146 0.000 0.985 138 V HN 0.791 nan 8.190 nan 0.000 0.454 139 T N 3.224 117.820 114.554 0.071 0.000 2.863 139 T HA 0.865 5.214 4.350 -0.001 0.000 0.285 139 T C 0.183 174.859 174.700 -0.041 0.000 1.009 139 T CA -0.000 62.091 62.100 -0.015 0.000 0.989 139 T CB 1.748 70.612 68.868 -0.007 0.000 1.004 139 T HN 1.222 nan 8.240 nan 0.000 0.455 140 G N 0.641 109.328 108.800 -0.188 0.000 2.323 140 G HA2 0.302 4.262 3.960 -0.001 0.000 0.291 140 G HA3 0.302 4.262 3.960 -0.001 0.000 0.291 140 G C -1.414 173.299 174.900 -0.312 0.000 1.278 140 G CA -0.764 44.234 45.100 -0.170 0.000 0.860 140 G HN 0.612 nan 8.290 nan 0.000 0.504 141 W N 1.462 122.722 121.300 -0.066 0.000 3.067 141 W HA 0.390 5.050 4.660 -0.000 0.000 0.417 141 W C 1.095 177.564 176.519 -0.083 0.000 1.029 141 W CA -0.167 57.074 57.345 -0.172 0.000 1.992 141 W CB 0.860 30.038 29.460 -0.470 0.000 1.122 141 W HN 0.786 nan 8.180 nan 0.000 0.681 142 G N 1.377 110.268 108.800 0.151 0.000 2.313 142 G HA2 0.325 4.285 3.960 -0.001 0.000 0.250 142 G HA3 0.325 4.285 3.960 -0.001 0.000 0.250 142 G C 0.444 175.396 174.900 0.087 0.000 1.281 142 G CA -0.251 44.929 45.100 0.134 0.000 0.917 142 G HN 0.116 nan 8.290 nan 0.000 0.501 143 A N 2.261 125.133 122.820 0.087 0.000 2.475 143 A HA 0.438 4.758 4.320 -0.001 0.000 0.239 143 A C 1.672 179.282 177.584 0.044 0.000 1.087 143 A CA 0.769 52.841 52.037 0.059 0.000 0.779 143 A CB 0.244 19.277 19.000 0.056 0.000 1.036 143 A HN 1.290 nan 8.150 nan 0.000 0.506 144 T N -2.341 112.231 114.554 0.031 0.000 3.054 144 T HA 0.213 4.563 4.350 -0.001 0.000 0.255 144 T C -0.067 174.645 174.700 0.021 0.000 1.035 144 T CA 0.649 62.764 62.100 0.024 0.000 0.941 144 T CB -0.217 68.660 68.868 0.016 0.000 1.026 144 T HN 0.603 nan 8.240 nan 0.000 0.533 145 D N 1.946 122.359 120.400 0.023 0.000 2.329 145 D HA 0.405 5.044 4.640 -0.001 0.000 0.232 145 D C -1.873 174.440 176.300 0.021 0.000 1.088 145 D CA -2.522 51.490 54.000 0.019 0.000 0.835 145 D CB 1.965 42.774 40.800 0.016 0.000 1.078 145 D HN -0.143 nan 8.370 nan 0.000 0.495 146 P HA -0.077 nan 4.420 nan 0.000 0.220 146 P C -0.592 176.719 177.300 0.018 0.000 1.144 146 P CA 0.891 64.003 63.100 0.019 0.000 0.800 146 P CB 0.250 31.958 31.700 0.014 0.000 0.772 147 D N -0.394 120.015 120.400 0.014 0.000 2.428 147 D HA 0.219 4.858 4.640 -0.001 0.000 0.221 147 D C 0.703 177.010 176.300 0.013 0.000 1.123 147 D CA -0.027 53.980 54.000 0.012 0.000 0.869 147 D CB 1.118 41.923 40.800 0.008 0.000 1.032 147 D HN 0.103 nan 8.370 nan 0.000 0.506 148 L N 1.595 122.825 121.223 0.011 0.000 3.406 148 L HA 0.127 4.466 4.340 -0.001 0.000 0.309 148 L C 0.408 177.283 176.870 0.009 0.000 1.159 148 L CA -0.028 54.815 54.840 0.006 0.000 1.122 148 L CB 0.644 42.699 42.059 -0.007 0.000 1.633 148 L HN 0.067 nan 8.230 nan 0.000 0.607 152 S N -0.318 115.434 115.700 0.087 0.000 2.523 152 S HA 0.176 4.646 4.470 -0.001 0.000 0.275 152 S C 0.837 175.511 174.600 0.123 0.000 1.281 152 S CA 0.318 58.573 58.200 0.091 0.000 1.050 152 S CB 0.538 63.791 63.200 0.089 0.000 0.937 152 S HN 0.472 nan 8.310 nan 0.000 0.492 153 D N 2.898 123.334 120.400 0.060 0.000 2.084 153 D HA -0.054 4.585 4.640 -0.001 0.000 0.196 153 D C 0.943 177.302 176.300 0.099 0.000 0.985 153 D CA 1.571 55.588 54.000 0.028 0.000 0.826 153 D CB -0.070 40.727 40.800 -0.006 0.000 0.978 153 D HN 0.695 nan 8.370 nan 0.000 0.456 154 T N -0.709 113.855 114.554 0.017 0.000 2.913 154 T HA 0.273 4.622 4.350 -0.001 0.000 0.287 154 T C 0.295 174.851 174.700 -0.241 0.000 1.008 154 T CA -1.067 60.915 62.100 -0.196 0.000 1.067 154 T CB 1.242 69.936 68.868 -0.290 0.000 0.996 154 T HN 0.049 nan 8.240 nan 0.000 0.513 155 L N 3.899 124.769 121.223 -0.588 0.000 2.369 155 L HA 0.362 4.702 4.340 -0.001 0.000 0.279 155 L C 0.500 177.074 176.870 -0.494 0.000 1.108 155 L CA -0.027 54.218 54.840 -0.991 0.000 0.852 155 L CB -0.225 41.223 42.059 -1.019 0.000 1.169 155 L HN 0.944 nan 8.230 nan 0.000 0.452 156 R N 3.873 124.124 120.500 -0.416 0.000 2.943 156 R HA 0.757 5.096 4.340 -0.001 0.000 0.246 156 R C -1.060 175.138 176.300 -0.170 0.000 1.201 156 R CA -1.023 54.951 56.100 -0.210 0.000 1.056 156 R CB 1.740 31.965 30.300 -0.126 0.000 1.243 156 R HN 0.571 nan 8.270 nan 0.000 0.498 157 E N 0.621 120.767 120.200 -0.090 0.000 2.308 157 E HA 0.343 4.692 4.350 -0.001 0.000 0.275 157 E C -1.537 175.052 176.600 -0.018 0.000 0.890 157 E CA -0.976 55.393 56.400 -0.051 0.000 0.754 157 E CB 2.508 32.182 29.700 -0.043 0.000 1.207 157 E HN 0.513 nan 8.360 nan 0.000 0.426 158 V N 0.413 120.328 119.914 0.003 0.000 2.769 158 V HA 0.670 4.789 4.120 -0.001 0.000 0.312 158 V C -0.100 176.004 176.094 0.017 0.000 1.061 158 V CA -0.646 61.663 62.300 0.014 0.000 0.931 158 V CB 1.671 33.512 31.823 0.030 0.000 1.010 158 V HN 0.610 nan 8.190 nan 0.000 0.433 159 T N 3.658 118.219 114.554 0.012 0.000 2.909 159 T HA 0.724 5.074 4.350 -0.001 0.000 0.286 159 T C -0.036 174.667 174.700 0.006 0.000 1.002 159 T CA -0.047 62.056 62.100 0.006 0.000 1.074 159 T CB 1.368 70.238 68.868 0.003 0.000 0.984 159 T HN 1.442 nan 8.240 nan 0.000 0.495 160 V N 0.066 119.975 119.914 -0.010 0.000 3.182 160 V HA 0.892 5.012 4.120 -0.001 0.000 0.308 160 V C -0.808 175.267 176.094 -0.031 0.000 1.240 160 V CA -0.996 61.296 62.300 -0.014 0.000 1.063 160 V CB 2.179 33.987 31.823 -0.025 0.000 1.076 160 V HN 0.781 nan 8.190 nan 0.000 0.446 161 T N 0.898 115.437 114.554 -0.025 0.000 2.881 161 T HA 0.522 4.871 4.350 -0.001 0.000 0.291 161 T C -0.456 174.221 174.700 -0.038 0.000 0.990 161 T CA -0.415 61.666 62.100 -0.032 0.000 0.976 161 T CB 1.396 70.256 68.868 -0.013 0.000 0.970 161 T HN 0.809 nan 8.240 nan 0.000 0.438 162 V N 5.041 124.914 119.914 -0.068 0.000 2.452 162 V HA 0.028 4.148 4.120 -0.001 0.000 0.286 162 V C 0.485 176.557 176.094 -0.037 0.000 0.995 162 V CA -0.129 62.128 62.300 -0.071 0.000 1.116 162 V CB -0.734 31.026 31.823 -0.106 0.000 0.954 162 V HN 0.609 nan 8.190 nan 0.000 0.473 163 L N 4.489 125.709 121.223 -0.006 0.000 2.475 163 L HA 0.332 4.672 4.340 -0.001 0.000 0.253 163 L C 0.772 177.623 176.870 -0.032 0.000 1.198 163 L CA 0.822 55.659 54.840 -0.005 0.000 0.814 163 L CB 1.123 43.209 42.059 0.045 0.000 1.134 163 L HN 0.716 nan 8.230 nan 0.000 0.478 164 S N -0.180 115.484 115.700 -0.060 0.000 2.554 164 S HA 0.313 4.783 4.470 -0.001 0.000 0.278 164 S C 1.252 175.800 174.600 -0.087 0.000 1.242 164 S CA -0.441 57.717 58.200 -0.071 0.000 1.051 164 S CB 0.647 63.799 63.200 -0.080 0.000 0.986 164 S HN 0.551 nan 8.310 nan 0.000 0.502 165 R N 2.396 122.847 120.500 -0.081 0.000 2.091 165 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 165 R C 2.243 178.463 176.300 -0.133 0.000 1.136 165 R CA 1.515 57.550 56.100 -0.109 0.000 0.959 165 R CB -0.290 29.941 30.300 -0.114 0.000 0.856 165 R HN 0.665 nan 8.270 nan 0.000 0.437 166 K N 0.920 121.254 120.400 -0.110 0.000 2.074 166 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 166 K C 1.978 178.492 176.600 -0.144 0.000 1.048 166 K CA 1.198 57.423 56.287 -0.104 0.000 0.926 166 K CB -0.110 32.344 32.500 -0.076 0.000 0.713 166 K HN 0.170 nan 8.250 nan 0.000 0.444 167 L N 0.727 121.837 121.223 -0.187 0.000 2.270 167 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 167 L C 2.149 178.727 176.870 -0.487 0.000 1.104 167 L CA 1.239 55.889 54.840 -0.317 0.000 0.804 167 L CB -0.910 40.958 42.059 -0.318 0.000 0.937 167 L HN 0.349 nan 8.230 nan 0.000 0.450 168 c N 0.826 119.254 118.600 -0.288 0.000 2.464 168 c HA 0.010 4.579 4.570 -0.001 0.000 0.278 168 c C 1.640 175.718 174.090 -0.020 0.000 1.375 168 c CA 0.075 56.324 56.329 -0.133 0.000 1.761 168 c CB -1.203 41.331 42.510 0.040 0.000 1.944 168 c HN 0.530 nan 8.230 nan 0.000 0.509 169 N N 0.324 118.965 118.700 -0.098 0.000 3.250 169 N HA 0.066 4.806 4.740 -0.001 0.000 0.307 169 N C 1.014 176.511 175.510 -0.022 0.000 1.355 169 N CA 0.288 53.293 53.050 -0.076 0.000 1.192 169 N CB 0.134 38.485 38.487 -0.226 0.000 1.478 169 N HN 0.417 nan 8.380 nan 0.000 0.543 170 S N -0.283 115.472 115.700 0.092 0.000 2.408 170 S HA -0.347 4.123 4.470 -0.001 0.000 0.255 170 S C 0.562 175.337 174.600 0.292 0.000 1.360 170 S CA 1.720 60.018 58.200 0.164 0.000 1.631 170 S CB -0.710 62.597 63.200 0.177 0.000 2.214 170 S HN 0.623 nan 8.310 nan 0.000 0.732 171 Y N -1.514 118.723 120.300 -0.104 0.000 3.248 171 Y HA 0.500 5.049 4.550 -0.002 0.000 0.373 171 Y C 1.402 177.189 175.900 -0.189 0.000 1.239 171 Y CA -0.943 57.024 58.100 -0.223 0.000 1.021 171 Y CB -0.247 38.062 38.460 -0.251 0.000 1.195 171 Y HN 0.130 nan 8.280 nan 0.000 0.890 172 Y N 0.897 121.316 120.300 0.198 0.000 2.360 172 Y HA -0.138 4.412 4.550 0.000 0.000 0.433 172 Y C 0.625 176.580 175.900 0.091 0.000 1.305 172 Y CA 0.100 58.261 58.100 0.101 0.000 1.980 172 Y CB -0.447 38.057 38.460 0.074 0.000 1.700 172 Y HN 0.370 nan 8.280 nan 0.000 0.700 173 D N 1.667 122.185 120.400 0.197 0.000 5.175 173 D HA -0.155 4.484 4.640 -0.001 0.000 0.188 173 D C -2.256 174.102 176.300 0.097 0.000 1.098 173 D CA -0.274 53.807 54.000 0.135 0.000 0.982 173 D CB -0.117 40.748 40.800 0.107 0.000 1.103 173 D HN 0.342 nan 8.370 nan 0.000 0.615 174 P HA 0.232 nan 4.420 nan 0.000 0.274 174 P C -0.470 176.876 177.300 0.078 0.000 1.237 174 P CA -0.551 62.547 63.100 -0.004 0.000 0.793 174 P CB 0.442 32.080 31.700 -0.102 0.000 0.977 175 F N 1.870 121.815 119.950 -0.008 0.000 2.404 175 F HA 0.342 4.869 4.527 -0.000 0.000 0.345 175 F C -0.043 175.762 175.800 0.007 0.000 1.110 175 F CA -0.955 57.058 58.000 0.022 0.000 1.130 175 F CB 0.502 39.515 39.000 0.020 0.000 1.129 175 F HN 0.049 nan 8.300 nan 0.000 0.500 176 I N 6.124 126.434 120.570 -0.433 0.000 2.278 176 I HA 0.106 4.276 4.170 -0.001 0.000 0.296 176 I C 0.756 176.711 176.117 -0.270 0.000 1.121 176 I CA -0.024 61.123 61.300 -0.255 0.000 1.267 176 I CB 0.160 38.052 38.000 -0.181 0.000 1.447 176 I HN 0.704 nan 8.210 nan 0.000 0.509 177 T N 2.013 116.607 114.554 0.066 0.000 2.689 177 T HA 0.086 4.435 4.350 -0.001 0.000 0.308 177 T C 1.229 175.969 174.700 0.067 0.000 1.021 177 T CA -0.426 61.788 62.100 0.190 0.000 0.973 177 T CB 0.522 69.513 68.868 0.206 0.000 1.113 177 T HN 0.602 nan 8.240 nan 0.000 0.522 178 K N -0.356 120.090 120.400 0.076 0.000 2.515 178 K HA -0.088 4.232 4.320 -0.001 0.000 0.196 178 K C 0.573 177.180 176.600 0.011 0.000 1.038 178 K CA 1.061 57.367 56.287 0.030 0.000 0.967 178 K CB -0.130 32.386 32.500 0.026 0.000 0.780 178 K HN 0.510 nan 8.250 nan 0.000 0.483 179 D N -0.160 120.251 120.400 0.019 0.000 2.379 179 D HA 0.111 4.750 4.640 -0.001 0.000 0.208 179 D C 0.333 176.679 176.300 0.076 0.000 1.065 179 D CA 0.398 54.414 54.000 0.027 0.000 0.848 179 D CB 0.381 41.176 40.800 -0.009 0.000 0.949 179 D HN 0.228 nan 8.370 nan 0.000 0.509 180 M N -0.059 119.573 119.600 0.053 0.000 2.706 180 M HA 0.509 4.989 4.480 -0.001 0.000 0.304 180 M C -0.530 175.800 176.300 0.050 0.000 1.217 180 M CA -0.947 54.386 55.300 0.056 0.000 0.922 180 M CB 3.150 35.766 32.600 0.025 0.000 1.637 180 M HN -0.370 nan 8.290 nan 0.000 0.492 181 V N -0.054 119.914 119.914 0.091 0.000 3.087 181 V HA 0.509 4.629 4.120 -0.001 0.000 0.306 181 V C -1.536 174.663 176.094 0.175 0.000 1.187 181 V CA -0.580 61.772 62.300 0.086 0.000 0.999 181 V CB 2.383 34.231 31.823 0.042 0.000 1.049 181 V HN 1.049 nan 8.190 nan 0.000 0.431 182 c N 3.651 122.329 118.600 0.130 0.000 2.399 182 c HA 1.027 5.597 4.570 -0.001 0.000 0.348 182 c C 0.277 174.457 174.090 0.150 0.000 1.183 182 c CA -0.012 56.431 56.329 0.191 0.000 2.023 182 c CB 0.844 43.453 42.510 0.165 0.000 2.361 182 c HN 1.239 nan 8.230 nan 0.000 0.521 183 A N 1.195 124.140 122.820 0.209 0.000 2.565 183 A HA 0.907 5.227 4.320 -0.001 0.000 0.298 183 A C -0.561 177.109 177.584 0.143 0.000 1.062 183 A CA 0.336 52.439 52.037 0.110 0.000 0.723 183 A CB 0.993 19.958 19.000 -0.059 0.000 1.282 183 A HN 1.786 nan 8.150 nan 0.000 0.400 184 G N 0.843 109.691 108.800 0.080 0.000 2.428 184 G HA2 0.607 4.566 3.960 -0.001 0.000 0.304 184 G HA3 0.607 4.566 3.960 -0.001 0.000 0.304 184 G C -1.463 173.462 174.900 0.040 0.000 1.303 184 G CA 0.125 45.264 45.100 0.066 0.000 0.825 184 G HN 1.164 nan 8.290 nan 0.000 0.484 185 D N -0.460 119.957 120.400 0.028 0.000 2.447 185 D HA 0.527 5.166 4.640 -0.001 0.000 0.265 185 D C 1.745 178.060 176.300 0.025 0.000 1.250 185 D CA 0.278 54.290 54.000 0.020 0.000 1.046 185 D CB 0.641 41.448 40.800 0.012 0.000 1.095 185 D HN 0.792 nan 8.370 nan 0.000 0.555 186 A N -0.279 122.552 122.820 0.019 0.000 2.032 186 A HA -0.226 4.094 4.320 -0.001 0.000 0.221 186 A C 1.901 179.503 177.584 0.030 0.000 1.165 186 A CA 1.626 53.678 52.037 0.024 0.000 0.645 186 A CB -0.591 18.418 19.000 0.014 0.000 0.807 186 A HN 0.575 nan 8.150 nan 0.000 0.453 187 K N -0.345 120.064 120.400 0.014 0.000 2.025 187 K HA 0.026 4.346 4.320 -0.001 0.000 0.211 187 K C 0.927 177.513 176.600 -0.023 0.000 1.029 187 K CA 0.753 57.039 56.287 -0.002 0.000 0.948 187 K CB -0.156 32.332 32.500 -0.019 0.000 0.768 187 K HN 0.298 nan 8.250 nan 0.000 0.446 188 K N 1.871 122.271 120.400 0.001 0.000 2.276 188 K HA -0.009 4.310 4.320 -0.001 0.000 0.283 188 K C -0.174 176.449 176.600 0.037 0.000 1.044 188 K CA -0.192 56.118 56.287 0.039 0.000 0.944 188 K CB 1.012 33.538 32.500 0.043 0.000 1.012 188 K HN 0.132 nan 8.250 nan 0.000 0.472 189 D N 1.407 121.837 120.400 0.051 0.000 2.178 189 D HA -0.107 4.533 4.640 -0.001 0.000 0.217 189 D C 0.213 176.541 176.300 0.048 0.000 0.992 189 D CA 0.785 54.810 54.000 0.042 0.000 0.895 189 D CB -0.478 40.346 40.800 0.041 0.000 1.031 189 D HN 0.693 nan 8.370 nan 0.000 0.453 190 S N 0.563 116.301 115.700 0.062 0.000 2.558 190 S HA 0.043 4.512 4.470 -0.001 0.000 0.293 190 S C 0.730 175.370 174.600 0.067 0.000 1.292 190 S CA -0.438 57.802 58.200 0.066 0.000 1.063 190 S CB 0.436 63.688 63.200 0.086 0.000 0.831 190 S HN 0.291 nan 8.310 nan 0.000 0.499 191 c N 2.646 121.286 118.600 0.067 0.000 2.769 191 c HA 0.517 5.087 4.570 -0.001 0.000 0.086 191 c C 0.987 175.130 174.090 0.087 0.000 2.496 191 c CA -0.745 55.625 56.329 0.067 0.000 1.923 191 c CB -0.303 42.239 42.510 0.053 0.000 2.940 191 c HN 0.847 nan 8.230 nan 0.000 0.347 192 K N 1.113 121.564 120.400 0.085 0.000 2.511 192 K HA 0.228 4.547 4.320 -0.001 0.000 0.280 192 K C 0.965 177.662 176.600 0.161 0.000 1.008 192 K CA 1.260 57.611 56.287 0.107 0.000 1.050 192 K CB -0.323 32.229 32.500 0.088 0.000 0.889 192 K HN 1.137 nan 8.250 nan 0.000 0.484 193 G N 3.415 112.335 108.800 0.201 0.000 2.148 193 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 193 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 193 G C 0.383 175.516 174.900 0.387 0.000 0.981 193 G CA 0.867 46.167 45.100 0.334 0.000 0.670 193 G HN 0.783 nan 8.290 nan 0.000 0.528 194 D N -0.047 120.500 120.400 0.245 0.000 2.346 194 D HA 0.521 5.161 4.640 -0.001 0.000 0.206 194 D C 1.519 177.942 176.300 0.204 0.000 1.001 194 D CA 0.760 54.893 54.000 0.221 0.000 0.871 194 D CB -0.160 40.730 40.800 0.151 0.000 0.943 194 D HN 1.040 nan 8.370 nan 0.000 0.518 195 A N -0.162 122.765 122.820 0.178 0.000 2.531 195 A HA 0.457 4.777 4.320 -0.001 0.000 0.236 195 A C 1.750 179.447 177.584 0.188 0.000 1.062 195 A CA 0.609 52.736 52.037 0.150 0.000 0.760 195 A CB -0.523 18.566 19.000 0.149 0.000 0.995 195 A HN 0.888 nan 8.150 nan 0.000 0.501 196 G N 1.371 110.277 108.800 0.176 0.000 2.258 196 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.233 196 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.233 196 G C 1.118 176.160 174.900 0.236 0.000 1.006 196 G CA 0.479 45.702 45.100 0.205 0.000 0.620 196 G HN 2.044 nan 8.290 nan 0.000 0.511 197 G N 1.235 110.178 108.800 0.240 0.000 2.712 197 G HA2 0.500 4.460 3.960 -0.001 0.000 0.258 197 G HA3 0.500 4.460 3.960 -0.001 0.000 0.258 197 G C -1.708 173.353 174.900 0.269 0.000 1.241 197 G CA 0.234 45.476 45.100 0.238 0.000 0.923 197 G HN 0.498 nan 8.290 nan 0.000 0.548 198 P HA 0.378 nan 4.420 nan 0.000 0.285 198 P C -1.209 176.266 177.300 0.293 0.000 1.285 198 P CA -0.746 62.531 63.100 0.294 0.000 0.854 198 P CB 2.134 33.805 31.700 -0.048 0.000 1.180 199 L N 1.985 123.417 121.223 0.348 0.000 2.384 199 L HA 0.386 4.726 4.340 -0.001 0.000 0.261 199 L C -0.860 176.144 176.870 0.222 0.000 1.024 199 L CA -0.583 54.354 54.840 0.162 0.000 0.899 199 L CB -0.160 41.896 42.059 -0.005 0.000 1.243 199 L HN 0.125 nan 8.230 nan 0.000 0.449 200 I N 3.779 124.448 120.570 0.165 0.000 2.331 200 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 200 I C -0.380 175.820 176.117 0.139 0.000 0.998 200 I CA -0.223 61.178 61.300 0.167 0.000 1.267 200 I CB 0.891 38.947 38.000 0.093 0.000 1.386 200 I HN 0.556 nan 8.210 nan 0.000 0.476 201 c N 5.690 124.425 118.600 0.225 0.000 2.547 201 c HA 0.611 5.181 4.570 -0.001 0.000 0.313 201 c C 0.412 174.599 174.090 0.162 0.000 1.191 201 c CA -0.956 55.457 56.329 0.141 0.000 1.474 201 c CB 1.211 43.744 42.510 0.039 0.000 2.081 201 c HN 0.888 nan 8.230 nan 0.000 0.476 209 F N 4.488 124.314 119.950 -0.206 0.000 2.518 209 F HA 0.188 4.715 4.527 -0.001 0.000 0.375 209 F C 1.084 176.780 175.800 -0.173 0.000 1.097 209 F CA 0.548 58.457 58.000 -0.152 0.000 1.108 209 F CB 0.399 39.305 39.000 -0.157 0.000 1.078 209 F HN 0.792 nan 8.300 nan 0.000 0.564 210 H N 3.954 123.030 119.070 0.010 0.000 2.406 210 H HA 0.401 4.957 4.556 -0.000 0.000 0.304 210 H C 0.619 175.813 175.328 -0.222 0.000 1.042 210 H CA 0.842 56.812 56.048 -0.131 0.000 1.360 210 H CB 0.466 30.200 29.762 -0.046 0.000 1.448 210 H HN 0.592 nan 8.280 nan 0.000 0.553 211 A N -0.039 122.806 122.820 0.041 0.000 2.507 211 A HA 0.603 4.922 4.320 -0.001 0.000 0.284 211 A C -1.517 176.209 177.584 0.236 0.000 1.281 211 A CA -0.514 51.558 52.037 0.059 0.000 0.744 211 A CB 1.305 20.395 19.000 0.149 0.000 1.332 211 A HN 0.052 nan 8.150 nan 0.000 0.454 212 I N 0.959 121.680 120.570 0.251 0.000 2.498 212 I HA 0.315 4.485 4.170 -0.001 0.000 0.290 212 I C -0.317 175.968 176.117 0.280 0.000 1.032 212 I CA -0.622 60.860 61.300 0.303 0.000 1.073 212 I CB 1.588 39.706 38.000 0.196 0.000 1.251 212 I HN 0.323 nan 8.210 nan 0.000 0.426 213 V N 4.850 124.931 119.914 0.279 0.000 2.458 213 V HA -0.018 4.102 4.120 -0.001 0.000 0.287 213 V C 1.011 177.064 176.094 -0.069 0.000 1.009 213 V CA 0.137 62.453 62.300 0.026 0.000 1.091 213 V CB 0.671 32.559 31.823 0.108 0.000 0.960 213 V HN 0.844 nan 8.190 nan 0.000 0.476 214 S N 5.061 120.623 115.700 -0.229 0.000 2.481 214 S HA 0.467 4.937 4.470 -0.001 0.000 0.276 214 S C 0.578 175.161 174.600 -0.028 0.000 1.247 214 S CA -0.181 57.958 58.200 -0.102 0.000 1.053 214 S CB 0.296 63.427 63.200 -0.116 0.000 0.925 214 S HN 1.013 nan 8.310 nan 0.000 0.491 215 G N 2.282 111.049 108.800 -0.054 0.000 2.537 215 G HA2 0.509 4.468 3.960 -0.001 0.000 0.273 215 G HA3 0.509 4.468 3.960 -0.001 0.000 0.273 215 G C 0.824 175.374 174.900 -0.583 0.000 1.189 215 G CA -0.193 44.778 45.100 -0.214 0.000 0.881 215 G HN 1.846 nan 8.290 nan 0.000 0.535 216 G N -0.356 108.085 108.800 -0.598 0.000 2.164 216 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.212 216 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.212 216 G C -0.030 174.458 174.900 -0.686 0.000 1.031 216 G CA 0.446 45.151 45.100 -0.658 0.000 0.730 216 G HN 1.027 nan 8.290 nan 0.000 0.501 220 c N 1.474 120.100 118.600 0.044 0.000 2.366 220 c HA 0.982 5.552 4.570 -0.001 0.000 0.345 220 c C 1.258 175.358 174.090 0.018 0.000 1.209 220 c CA 0.679 57.029 56.329 0.035 0.000 2.050 220 c CB -0.006 42.528 42.510 0.040 0.000 2.359 220 c HN 1.125 nan 8.230 nan 0.000 0.527 221 G N 2.143 110.948 108.800 0.008 0.000 2.171 221 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.238 221 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.238 221 G C -0.352 174.537 174.900 -0.019 0.000 1.039 221 G CA 0.294 45.391 45.100 -0.004 0.000 0.759 221 G HN 1.362 nan 8.290 nan 0.000 0.501 222 V N -1.203 118.689 119.914 -0.037 0.000 4.665 222 V HA 0.754 4.873 4.120 -0.001 0.000 0.293 222 V C 2.305 178.330 176.094 -0.115 0.000 1.444 222 V CA 1.169 63.431 62.300 -0.062 0.000 0.868 222 V CB 0.395 32.185 31.823 -0.055 0.000 1.311 222 V HN 1.603 nan 8.190 nan 0.000 0.455 223 T N -1.145 113.128 114.554 -0.469 0.000 8.104 223 T HA -0.352 3.998 4.350 -0.001 0.000 0.398 223 T C 0.312 174.291 174.700 -1.203 0.000 1.385 223 T CA 2.362 63.814 62.100 -1.081 0.000 2.459 223 T CB -1.375 67.089 68.868 -0.673 0.000 2.970 223 T HN 0.674 nan 8.240 nan 0.000 1.308 224 K N 2.217 122.219 120.400 -0.663 0.000 2.602 224 K HA 0.332 4.651 4.320 -0.001 0.000 0.201 224 K C -2.371 174.067 176.600 -0.271 0.000 1.070 224 K CA -2.061 53.892 56.287 -0.555 0.000 1.026 224 K CB 1.500 33.849 32.500 -0.252 0.000 1.534 224 K HN 0.416 nan 8.250 nan 0.000 0.560 225 P HA -0.019 nan 4.420 nan 0.000 0.274 225 P C 0.231 177.587 177.300 0.092 0.000 1.264 225 P CA -0.147 62.951 63.100 -0.003 0.000 0.795 225 P CB 0.624 32.375 31.700 0.086 0.000 1.064 226 G N -0.108 108.752 108.800 0.101 0.000 2.420 226 G HA2 0.470 4.430 3.960 -0.001 0.000 0.284 226 G HA3 0.470 4.430 3.960 -0.001 0.000 0.284 226 G C -0.239 174.594 174.900 -0.112 0.000 1.177 226 G CA -0.496 44.565 45.100 -0.064 0.000 0.841 226 G HN 0.327 nan 8.290 nan 0.000 0.527 227 I N 0.628 120.895 120.570 -0.505 0.000 2.498 227 I HA 0.432 4.602 4.170 -0.001 0.000 0.301 227 I C -0.761 175.043 176.117 -0.522 0.000 0.984 227 I CA -0.862 60.220 61.300 -0.363 0.000 1.204 227 I CB 1.405 39.097 38.000 -0.513 0.000 1.362 227 I HN 0.368 nan 8.210 nan 0.000 0.471 228 Y N 1.661 121.923 120.300 -0.062 0.000 2.512 228 Y HA 0.352 4.901 4.550 -0.001 0.000 0.348 228 Y C 0.283 176.176 175.900 -0.012 0.000 0.990 228 Y CA -0.838 57.251 58.100 -0.017 0.000 1.033 228 Y CB 1.953 40.420 38.460 0.011 0.000 1.259 228 Y HN 0.369 nan 8.280 nan 0.000 0.461 229 T N 3.951 118.575 114.554 0.115 0.000 2.738 229 T HA 0.326 4.676 4.350 -0.001 0.000 0.298 229 T C -0.478 174.273 174.700 0.085 0.000 0.962 229 T CA -0.437 61.691 62.100 0.046 0.000 0.972 229 T CB 0.131 68.943 68.868 -0.095 0.000 0.928 229 T HN 0.274 nan 8.240 nan 0.000 0.474 230 L N 4.439 125.739 121.223 0.128 0.000 2.367 230 L HA 0.328 4.668 4.340 -0.001 0.000 0.275 230 L C -0.065 176.905 176.870 0.168 0.000 1.129 230 L CA -0.122 54.788 54.840 0.116 0.000 0.839 230 L CB 0.374 42.486 42.059 0.089 0.000 1.133 230 L HN 0.558 nan 8.230 nan 0.000 0.453 231 L N 5.688 126.950 121.223 0.064 0.000 2.410 231 L HA 0.140 4.480 4.340 -0.001 0.000 0.273 231 L C 1.367 178.289 176.870 0.086 0.000 1.144 231 L CA -0.311 54.572 54.840 0.073 0.000 0.863 231 L CB 0.341 42.313 42.059 -0.145 0.000 1.140 231 L HN 0.657 nan 8.230 nan 0.000 0.463 232 K N 2.761 123.141 120.400 -0.034 0.000 2.076 232 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 232 K C 1.807 178.395 176.600 -0.020 0.000 1.051 232 K CA 0.957 57.236 56.287 -0.013 0.000 0.949 232 K CB 0.012 32.502 32.500 -0.016 0.000 0.726 232 K HN 0.506 nan 8.250 nan 0.000 0.443 233 K N 0.318 120.638 120.400 -0.134 0.000 2.089 233 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 233 K C 1.721 178.284 176.600 -0.062 0.000 1.048 233 K CA 1.752 57.922 56.287 -0.195 0.000 0.926 233 K CB -0.183 32.020 32.500 -0.495 0.000 0.714 233 K HN 0.210 nan 8.250 nan 0.000 0.448 234 Y N 0.112 120.474 120.300 0.104 0.000 2.510 234 Y HA 0.034 4.583 4.550 -0.001 0.000 0.273 234 Y C 2.305 178.382 175.900 0.294 0.000 1.119 234 Y CA -0.087 58.156 58.100 0.238 0.000 1.286 234 Y CB 0.309 38.814 38.460 0.075 0.000 1.061 234 Y HN 0.169 nan 8.280 nan 0.000 0.542 235 Q N -0.083 119.874 119.800 0.261 0.000 2.049 235 Q HA -0.123 4.217 4.340 -0.001 0.000 0.198 235 Q C 2.097 178.185 176.000 0.147 0.000 0.971 235 Q CA 1.999 57.894 55.803 0.155 0.000 0.833 235 Q CB -0.241 28.542 28.738 0.075 0.000 0.896 235 Q HN 0.337 nan 8.270 nan 0.000 0.434 236 T N 0.482 115.134 114.554 0.162 0.000 2.607 236 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 236 T C 1.081 175.905 174.700 0.208 0.000 1.049 236 T CA 1.594 63.782 62.100 0.146 0.000 1.162 236 T CB -0.603 68.349 68.868 0.139 0.000 0.863 236 T HN 0.510 nan 8.240 nan 0.000 0.424 237 W N 2.284 123.675 121.300 0.153 0.000 2.317 237 W HA -0.198 4.461 4.660 -0.001 0.000 0.318 237 W C 1.764 178.337 176.519 0.089 0.000 1.227 237 W CA 1.009 58.465 57.345 0.184 0.000 1.269 237 W CB -0.660 29.081 29.460 0.469 0.000 1.155 237 W HN 0.088 nan 8.180 nan 0.000 0.484 238 I N 1.295 121.811 120.570 -0.089 0.000 2.118 238 I HA -0.342 3.827 4.170 -0.001 0.000 0.241 238 I C 2.550 178.439 176.117 -0.380 0.000 1.070 238 I CA 2.099 63.131 61.300 -0.447 0.000 1.327 238 I CB -1.850 36.053 38.000 -0.162 0.000 1.034 238 I HN 0.095 nan 8.210 nan 0.000 0.405 239 K N 1.248 121.542 120.400 -0.176 0.000 2.074 239 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 239 K C 2.166 178.660 176.600 -0.176 0.000 1.048 239 K CA 1.899 58.095 56.287 -0.152 0.000 0.926 239 K CB -0.061 32.402 32.500 -0.061 0.000 0.713 239 K HN 0.236 nan 8.250 nan 0.000 0.444 240 S N 1.401 117.010 115.700 -0.152 0.000 2.368 240 S HA -0.083 4.386 4.470 -0.001 0.000 0.225 240 S C 1.644 176.131 174.600 -0.189 0.000 1.030 240 S CA 1.225 59.350 58.200 -0.125 0.000 0.999 240 S CB -0.267 62.901 63.200 -0.053 0.000 0.844 240 S HN 0.413 nan 8.310 nan 0.000 0.459 241 N N 1.263 119.754 118.700 -0.349 0.000 2.080 241 N HA -0.008 4.731 4.740 -0.001 0.000 0.189 241 N C 1.480 176.701 175.510 -0.482 0.000 1.036 241 N CA 1.008 53.810 53.050 -0.414 0.000 0.846 241 N CB -0.420 37.643 38.487 -0.707 0.000 1.015 241 N HN 0.229 nan 8.380 nan 0.000 0.423 242 L N 0.622 121.441 121.223 -0.672 0.000 2.395 242 L HA 0.064 4.403 4.340 -0.001 0.000 0.218 242 L C 0.129 176.868 176.870 -0.218 0.000 1.130 242 L CA 0.614 55.106 54.840 -0.580 0.000 0.826 242 L CB 0.146 41.811 42.059 -0.656 0.000 0.941 242 L HN -0.124 nan 8.230 nan 0.000 0.451 243 V N -0.796 119.012 119.914 -0.177 0.000 2.612 243 V HA 0.387 4.507 4.120 -0.001 0.000 0.301 243 V C -2.435 173.616 176.094 -0.072 0.000 1.059 243 V CA -1.512 60.734 62.300 -0.088 0.000 0.886 243 V CB 1.856 33.633 31.823 -0.077 0.000 1.007 243 V HN -0.117 nan 8.190 nan 0.000 0.426 244 P HA 0.414 nan 4.420 nan 0.000 0.276 244 P C -2.274 175.024 177.300 -0.003 0.000 1.261 244 P CA -1.161 61.919 63.100 -0.033 0.000 0.800 244 P CB 0.696 32.370 31.700 -0.043 0.000 1.066 245 P HA 0.193 nan 4.420 nan 0.000 0.320 245 P C -0.146 177.256 177.300 0.170 0.000 1.402 245 P CA 0.669 63.891 63.100 0.203 0.000 0.873 245 P CB 0.478 32.284 31.700 0.177 0.000 2.179 246 H N -2.743 116.366 119.070 0.065 0.000 2.904 246 H HA 0.259 4.814 4.556 -0.001 0.000 0.242 246 H C 1.122 176.469 175.328 0.032 0.000 1.193 246 H CA 0.156 56.231 56.048 0.046 0.000 0.946 246 H CB -0.599 29.190 29.762 0.046 0.000 2.135 246 H HN 0.081 nan 8.280 nan 0.000 0.652 247 T N -0.177 114.442 114.554 0.108 0.000 2.674 247 T HA -0.094 4.255 4.350 -0.001 0.000 0.265 247 T C 1.170 175.896 174.700 0.044 0.000 1.039 247 T CA 1.017 63.158 62.100 0.068 0.000 1.150 247 T CB 0.002 68.899 68.868 0.049 0.000 0.864 247 T HN 0.361 nan 8.240 nan 0.000 0.427 248 N N 0.000 118.714 118.700 0.023 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 248 N CA 0.000 53.056 53.050 0.010 0.000 0.885 248 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667