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 3hzo_1_B DATA FIRST_RESID 2 DATA SEQUENCE INLAYDDNGT GDPVVFIAGR GGAGRTWHPH QVPAFLAAGY RCITFDNRGI DATA SEQUENCE GATENAEGFT TQTMVADTAA LIETLDIAPA RVVGVSMGAF IAQELMVVAP DATA SEQUENCE ELVSSAVLMA TRGRLDRARQ FFNKAEAELY DSGVQLPPTY DARARLLENF DATA SEQUENCE SRKTLNDDVA VGDWIAMFSM WPIKSTPGLR CQLDCAPQTN RLPAYRNIAA DATA SEQUENCE PVLVIGFADD VVTPPYLGRE VADALPNGRY LQIPDAGHLG FFERPEAVNT DATA SEQUENCE AMLKFFASVK A 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.123 176.117 0.010 0.000 1.063 2 I CA 0.000 61.305 61.300 0.008 0.000 1.566 2 I CB 0.000 38.002 38.000 0.004 0.000 1.214 3 N N 5.415 124.130 118.700 0.023 0.000 2.498 3 N HA 0.727 5.470 4.740 0.006 0.000 0.287 3 N C -1.245 174.307 175.510 0.070 0.000 1.097 3 N CA -0.989 52.085 53.050 0.039 0.000 0.973 3 N CB 2.409 40.926 38.487 0.050 0.000 1.153 3 N HN 0.505 nan 8.380 nan 0.000 0.472 4 L N 0.969 122.256 121.223 0.107 0.000 2.334 4 L HA 0.552 4.896 4.340 0.006 0.000 0.272 4 L C 0.505 177.514 176.870 0.233 0.000 1.020 4 L CA -1.271 53.663 54.840 0.157 0.000 0.812 4 L CB 1.548 43.733 42.059 0.209 0.000 1.264 4 L HN 0.669 nan 8.230 nan 0.000 0.439 5 A N 1.973 124.903 122.820 0.183 0.000 2.540 5 A HA 0.333 4.656 4.320 0.006 0.000 0.239 5 A C -0.826 176.920 177.584 0.271 0.000 1.061 5 A CA 0.429 52.550 52.037 0.140 0.000 0.758 5 A CB -0.361 18.683 19.000 0.072 0.000 0.991 5 A HN 0.652 nan 8.150 nan 0.000 0.502 6 Y N -0.708 119.678 120.300 0.142 0.000 2.677 6 Y HA 0.803 5.357 4.550 0.005 0.000 0.334 6 Y C -1.034 174.956 175.900 0.149 0.000 1.154 6 Y CA -1.579 56.639 58.100 0.196 0.000 1.070 6 Y CB 1.519 40.075 38.460 0.160 0.000 1.294 6 Y HN 0.447 nan 8.280 nan 0.000 0.475 7 D N 1.498 122.093 120.400 0.325 0.000 2.478 7 D HA 0.142 4.786 4.640 0.006 0.000 0.240 7 D C -2.077 174.408 176.300 0.308 0.000 1.364 7 D CA -0.192 53.918 54.000 0.183 0.000 0.987 7 D CB 1.634 42.566 40.800 0.220 0.000 1.328 7 D HN 0.715 nan 8.370 nan 0.000 0.584 8 D N 2.695 123.247 120.400 0.254 0.000 2.303 8 D HA 0.323 4.967 4.640 0.006 0.000 0.236 8 D C -0.770 175.638 176.300 0.179 0.000 1.068 8 D CA -0.191 53.964 54.000 0.258 0.000 0.830 8 D CB 0.927 41.902 40.800 0.293 0.000 1.109 8 D HN 0.289 nan 8.370 nan 0.000 0.496 9 N N 1.840 120.646 118.700 0.177 0.000 2.258 9 N HA 0.573 5.317 4.740 0.006 0.000 0.299 9 N C 0.136 175.726 175.510 0.133 0.000 1.047 9 N CA -0.427 52.711 53.050 0.147 0.000 0.814 9 N CB 2.136 40.724 38.487 0.168 0.000 1.413 9 N HN 0.675 nan 8.380 nan 0.000 0.478 10 G N 0.603 109.467 108.800 0.106 0.000 2.796 10 G HA2 -0.197 3.766 3.960 0.006 0.000 0.571 10 G HA3 -0.197 3.766 3.960 0.006 0.000 0.571 10 G C -0.459 174.486 174.900 0.076 0.000 1.370 10 G CA -0.372 44.784 45.100 0.093 0.000 0.856 10 G HN 0.703 nan 8.290 nan 0.000 0.538 11 T N -1.929 112.658 114.554 0.056 0.000 2.924 11 T HA 1.066 5.420 4.350 0.006 0.000 0.291 11 T C 0.748 175.462 174.700 0.024 0.000 1.045 11 T CA 0.611 62.733 62.100 0.037 0.000 1.015 11 T CB 1.953 70.834 68.868 0.021 0.000 1.103 11 T HN 2.929 nan 8.240 nan 0.000 0.496 12 G N 1.056 109.863 108.800 0.011 0.000 2.293 12 G HA2 0.155 4.118 3.960 0.006 0.000 0.282 12 G HA3 0.155 4.118 3.960 0.006 0.000 0.282 12 G C -1.753 173.147 174.900 0.000 0.000 1.299 12 G CA -0.865 44.224 45.100 -0.019 0.000 1.018 12 G HN 0.840 nan 8.290 nan 0.000 0.478 13 D N 2.885 123.275 120.400 -0.016 0.000 2.472 13 D HA 0.339 4.982 4.640 0.006 0.000 0.248 13 D C -1.745 174.614 176.300 0.099 0.000 1.174 13 D CA 0.146 54.166 54.000 0.032 0.000 0.883 13 D CB 1.063 41.895 40.800 0.052 0.000 1.149 13 D HN 0.277 nan 8.370 nan 0.000 0.488 14 P HA 0.114 nan 4.420 nan 0.000 0.280 14 P C -0.649 176.587 177.300 -0.107 0.000 1.244 14 P CA -0.439 62.657 63.100 -0.008 0.000 0.784 14 P CB 1.161 32.837 31.700 -0.040 0.000 0.913 15 V N 4.476 124.308 119.914 -0.136 0.000 2.444 15 V HA 0.231 4.354 4.120 0.006 0.000 0.294 15 V C 0.285 176.173 176.094 -0.343 0.000 1.022 15 V CA -0.798 61.280 62.300 -0.370 0.000 0.850 15 V CB 2.154 33.660 31.823 -0.528 0.000 0.992 15 V HN 0.268 nan 8.190 nan 0.000 0.426 16 V N 5.441 125.136 119.914 -0.366 0.000 2.370 16 V HA 0.468 4.591 4.120 0.006 0.000 0.279 16 V C -0.470 175.384 176.094 -0.399 0.000 1.029 16 V CA -0.348 61.831 62.300 -0.202 0.000 0.870 16 V CB 1.159 32.918 31.823 -0.106 0.000 0.984 16 V HN 0.664 nan 8.190 nan 0.000 0.451 17 F N 5.271 125.025 119.950 -0.325 0.000 2.405 17 F HA 0.556 5.086 4.527 0.005 0.000 0.355 17 F C 0.338 175.972 175.800 -0.276 0.000 1.121 17 F CA -0.421 57.151 58.000 -0.713 0.000 1.112 17 F CB 1.041 39.099 39.000 -1.570 0.000 1.126 17 F HN 0.281 nan 8.300 nan 0.000 0.481 18 I N 3.937 124.516 120.570 0.014 0.000 2.328 18 I HA 0.440 4.613 4.170 0.006 0.000 0.287 18 I C 0.364 176.700 176.117 0.365 0.000 1.012 18 I CA -0.587 60.797 61.300 0.141 0.000 1.195 18 I CB 0.973 39.057 38.000 0.139 0.000 1.350 18 I HN 0.685 nan 8.210 nan 0.000 0.464 19 A N 4.837 127.863 122.820 0.342 0.000 2.327 19 A HA 0.661 4.984 4.320 0.006 0.000 0.255 19 A C 0.785 178.413 177.584 0.074 0.000 1.099 19 A CA 0.090 52.244 52.037 0.195 0.000 0.801 19 A CB 0.089 19.074 19.000 -0.025 0.000 1.062 19 A HN 0.772 nan 8.150 nan 0.000 0.496 20 G N -0.842 107.954 108.800 -0.008 0.000 2.588 20 G HA2 0.423 4.386 3.960 0.006 0.000 0.278 20 G HA3 0.423 4.386 3.960 0.006 0.000 0.278 20 G C 0.316 175.246 174.900 0.050 0.000 1.307 20 G CA -0.612 44.507 45.100 0.031 0.000 1.016 20 G HN 0.945 nan 8.290 nan 0.000 0.503 21 R N -0.623 119.928 120.500 0.085 0.000 2.538 21 R HA 0.326 4.669 4.340 0.006 0.000 0.282 21 R C 1.442 177.784 176.300 0.070 0.000 1.009 21 R CA 1.463 57.622 56.100 0.098 0.000 1.063 21 R CB -0.210 30.166 30.300 0.126 0.000 0.945 21 R HN 1.249 nan 8.270 nan 0.000 0.414 22 G N 2.304 111.147 108.800 0.072 0.000 2.225 22 G HA2 -0.254 3.709 3.960 0.006 0.000 0.254 22 G HA3 -0.254 3.709 3.960 0.006 0.000 0.254 22 G C 0.291 175.225 174.900 0.056 0.000 0.988 22 G CA -0.048 45.089 45.100 0.062 0.000 0.625 22 G HN 0.951 nan 8.290 nan 0.000 0.527 23 G N 0.210 109.028 108.800 0.029 0.000 2.395 23 G HA2 0.784 4.747 3.960 0.006 0.000 0.283 23 G HA3 0.784 4.747 3.960 0.006 0.000 0.283 23 G C 0.205 175.128 174.900 0.038 0.000 1.178 23 G CA 0.741 45.851 45.100 0.017 0.000 0.837 23 G HN 1.417 nan 8.290 nan 0.000 0.518 24 A N 1.197 124.078 122.820 0.101 0.000 2.256 24 A HA 0.725 5.048 4.320 0.006 0.000 0.318 24 A C 1.789 179.441 177.584 0.112 0.000 1.103 24 A CA 0.271 52.367 52.037 0.098 0.000 0.860 24 A CB 0.726 19.798 19.000 0.120 0.000 1.182 24 A HN 1.352 nan 8.150 nan 0.000 0.501 25 G N 0.006 108.889 108.800 0.140 0.000 2.606 25 G HA2 -0.309 3.654 3.960 0.006 0.000 0.221 25 G HA3 -0.309 3.654 3.960 0.006 0.000 0.221 25 G C 1.441 176.574 174.900 0.389 0.000 1.152 25 G CA 1.410 46.680 45.100 0.282 0.000 0.765 25 G HN 0.811 nan 8.290 nan 0.000 0.595 26 R N 0.116 120.822 120.500 0.343 0.000 2.226 26 R HA -0.137 4.206 4.340 0.006 0.000 0.246 26 R C 2.958 179.598 176.300 0.566 0.000 1.161 26 R CA 1.722 58.077 56.100 0.424 0.000 0.997 26 R CB -0.625 29.796 30.300 0.200 0.000 0.870 26 R HN 0.632 nan 8.270 nan 0.000 0.465 27 T N -2.752 112.026 114.554 0.375 0.000 2.849 27 T HA -0.180 4.173 4.350 0.006 0.000 0.270 27 T C 1.417 176.198 174.700 0.135 0.000 1.066 27 T CA 0.990 63.191 62.100 0.169 0.000 1.130 27 T CB -0.320 68.361 68.868 -0.312 0.000 0.864 27 T HN 0.461 nan 8.240 nan 0.000 0.481 28 W N 0.726 122.134 121.300 0.180 0.000 2.905 28 W HA 0.238 4.901 4.660 0.005 0.000 0.251 28 W C 2.494 178.857 176.519 -0.260 0.000 1.305 28 W CA -0.226 57.036 57.345 -0.138 0.000 1.465 28 W CB -0.183 28.924 29.460 -0.589 0.000 1.122 28 W HN 0.371 nan 8.180 nan 0.000 0.659 29 H N -0.276 118.929 119.070 0.224 0.000 2.436 29 H HA 0.019 4.578 4.556 0.006 0.000 0.294 29 H C -0.690 174.667 175.328 0.048 0.000 1.048 29 H CA 1.068 57.187 56.048 0.119 0.000 1.353 29 H CB -1.580 28.250 29.762 0.114 0.000 1.414 29 H HN 0.100 nan 8.280 nan 0.000 0.536 30 P HA -0.058 nan 4.420 nan 0.000 0.219 30 P C 0.654 177.651 177.300 -0.505 0.000 1.150 30 P CA 1.563 64.511 63.100 -0.254 0.000 0.814 30 P CB 0.174 31.621 31.700 -0.421 0.000 0.787 31 H N -3.832 115.204 119.070 -0.058 0.000 3.266 31 H HA 0.193 4.753 4.556 0.006 0.000 0.246 31 H C 1.717 177.112 175.328 0.112 0.000 0.998 31 H CA 0.108 56.134 56.048 -0.035 0.000 1.152 31 H CB 0.368 30.014 29.762 -0.193 0.000 1.466 31 H HN -0.093 nan 8.280 nan 0.000 0.481 32 Q N 0.357 120.309 119.800 0.253 0.000 2.159 32 Q HA 0.024 4.368 4.340 0.006 0.000 0.194 32 Q C 2.325 178.410 176.000 0.141 0.000 0.968 32 Q CA 0.984 56.944 55.803 0.260 0.000 0.837 32 Q CB -0.121 28.751 28.738 0.223 0.000 0.920 32 Q HN 0.155 nan 8.270 nan 0.000 0.485 33 V N 1.927 121.759 119.914 -0.137 0.000 2.282 33 V HA -0.232 3.891 4.120 0.006 0.000 0.249 33 V C -0.961 175.218 176.094 0.142 0.000 1.057 33 V CA 2.270 64.496 62.300 -0.122 0.000 1.032 33 V CB -1.543 30.106 31.823 -0.289 0.000 0.645 33 V HN 0.281 nan 8.190 nan 0.000 0.447 34 P HA -0.122 nan 4.420 nan 0.000 0.216 34 P C 1.727 179.150 177.300 0.205 0.000 1.153 34 P CA 1.954 65.150 63.100 0.161 0.000 0.848 34 P CB -0.167 31.605 31.700 0.121 0.000 0.787 35 A N -1.477 121.490 122.820 0.246 0.000 1.933 35 A HA -0.177 4.146 4.320 0.006 0.000 0.218 35 A C 2.050 179.816 177.584 0.304 0.000 1.175 35 A CA 1.432 53.615 52.037 0.243 0.000 0.628 35 A CB -1.822 17.325 19.000 0.244 0.000 0.814 35 A HN 0.110 nan 8.150 nan 0.000 0.444 36 F N -0.173 119.901 119.950 0.206 0.000 2.146 36 F HA -0.101 4.429 4.527 0.006 0.000 0.298 36 F C 2.143 178.119 175.800 0.294 0.000 1.096 36 F CA 1.026 59.202 58.000 0.295 0.000 1.275 36 F CB -0.268 38.915 39.000 0.305 0.000 1.008 36 F HN 0.104 nan 8.300 nan 0.000 0.480 37 L N -0.302 121.153 121.223 0.387 0.000 2.042 37 L HA -0.260 4.083 4.340 0.006 0.000 0.210 37 L C 2.704 179.677 176.870 0.173 0.000 1.076 37 L CA 1.200 56.191 54.840 0.252 0.000 0.749 37 L CB -0.931 41.240 42.059 0.187 0.000 0.893 37 L HN 0.137 nan 8.230 nan 0.000 0.432 38 A N -0.312 122.603 122.820 0.157 0.000 2.015 38 A HA -0.053 4.270 4.320 0.006 0.000 0.219 38 A C 2.304 179.932 177.584 0.073 0.000 1.163 38 A CA 1.496 53.592 52.037 0.098 0.000 0.646 38 A CB -0.504 18.552 19.000 0.093 0.000 0.806 38 A HN 0.402 nan 8.150 nan 0.000 0.448 39 A N -2.120 120.764 122.820 0.106 0.000 2.251 39 A HA 0.436 4.760 4.320 0.006 0.000 0.209 39 A C 1.648 179.169 177.584 -0.105 0.000 1.187 39 A CA 1.164 53.231 52.037 0.049 0.000 0.823 39 A CB -0.607 18.471 19.000 0.130 0.000 0.846 39 A HN 1.760 nan 8.150 nan 0.000 0.486 40 G N -2.530 106.235 108.800 -0.058 0.000 2.184 40 G HA2 -0.228 3.735 3.960 0.006 0.000 0.206 40 G HA3 -0.228 3.735 3.960 0.006 0.000 0.206 40 G C 0.014 174.792 174.900 -0.204 0.000 0.995 40 G CA 0.032 45.037 45.100 -0.159 0.000 0.651 40 G HN 0.361 nan 8.290 nan 0.000 0.511 41 Y N 0.367 120.725 120.300 0.097 0.000 2.295 41 Y HA 0.633 5.186 4.550 0.005 0.000 0.331 41 Y C 1.152 177.118 175.900 0.111 0.000 1.311 41 Y CA -0.228 57.936 58.100 0.108 0.000 1.430 41 Y CB 0.534 39.125 38.460 0.218 0.000 1.339 41 Y HN 0.220 nan 8.280 nan 0.000 0.552 42 R N 1.082 121.736 120.500 0.257 0.000 2.338 42 R HA 0.597 4.940 4.340 0.006 0.000 0.317 42 R C -1.890 174.528 176.300 0.197 0.000 0.968 42 R CA -0.383 55.826 56.100 0.181 0.000 0.849 42 R CB 0.424 30.788 30.300 0.106 0.000 1.128 42 R HN 0.754 nan 8.270 nan 0.000 0.448 43 C N 5.797 125.220 119.300 0.205 0.000 2.382 43 C HA 0.595 5.058 4.460 0.006 0.000 0.327 43 C C -0.371 174.746 174.990 0.212 0.000 1.250 43 C CA -0.897 58.260 59.018 0.232 0.000 1.707 43 C CB 0.692 28.545 27.740 0.188 0.000 2.272 43 C HN 0.631 nan 8.230 nan 0.000 0.506 44 I N 3.657 124.370 120.570 0.238 0.000 2.436 44 I HA 0.507 4.680 4.170 0.006 0.000 0.289 44 I C 0.348 176.678 176.117 0.356 0.000 1.010 44 I CA 0.099 61.553 61.300 0.256 0.000 1.098 44 I CB 1.533 39.620 38.000 0.144 0.000 1.266 44 I HN 0.832 nan 8.210 nan 0.000 0.434 45 T N 3.357 118.158 114.554 0.412 0.000 2.907 45 T HA 0.883 5.236 4.350 0.006 0.000 0.292 45 T C -0.683 174.374 174.700 0.594 0.000 1.043 45 T CA -0.573 61.804 62.100 0.461 0.000 1.003 45 T CB 2.465 71.570 68.868 0.395 0.000 1.084 45 T HN 0.404 nan 8.240 nan 0.000 0.483 46 F N -1.320 118.808 119.950 0.295 0.000 2.745 46 F HA 0.746 5.276 4.527 0.006 0.000 0.316 46 F C -1.712 174.220 175.800 0.220 0.000 1.155 46 F CA -1.447 56.708 58.000 0.258 0.000 0.937 46 F CB 0.502 39.641 39.000 0.232 0.000 1.361 46 F HN 0.347 nan 8.300 nan 0.000 0.472 47 D N 2.051 122.590 120.400 0.232 0.000 2.380 47 D HA 0.217 4.860 4.640 0.006 0.000 0.230 47 D C -0.307 176.053 176.300 0.100 0.000 1.154 47 D CA -0.097 53.954 54.000 0.085 0.000 0.859 47 D CB 0.370 41.236 40.800 0.110 0.000 1.045 47 D HN 0.396 nan 8.370 nan 0.000 0.495 48 N N 1.474 120.128 118.700 -0.076 0.000 2.226 48 N HA -0.128 4.615 4.740 0.006 0.000 0.232 48 N C 0.661 176.181 175.510 0.017 0.000 1.255 48 N CA 0.350 53.417 53.050 0.029 0.000 0.855 48 N CB 0.656 39.140 38.487 -0.005 0.000 1.095 48 N HN 0.369 nan 8.380 nan 0.000 0.444 49 R N 0.239 120.703 120.500 -0.059 0.000 2.537 49 R HA 0.240 4.583 4.340 0.006 0.000 0.280 49 R C 0.852 176.912 176.300 -0.400 0.000 1.058 49 R CA 0.889 56.811 56.100 -0.296 0.000 1.057 49 R CB -0.078 29.915 30.300 -0.511 0.000 0.973 49 R HN 0.783 nan 8.270 nan 0.000 0.438 50 G N 3.635 112.259 108.800 -0.294 0.000 2.179 50 G HA2 -0.162 3.801 3.960 0.006 0.000 0.220 50 G HA3 -0.162 3.801 3.960 0.006 0.000 0.220 50 G C -0.253 174.679 174.900 0.053 0.000 0.990 50 G CA -0.209 44.877 45.100 -0.023 0.000 0.646 50 G HN 0.463 nan 8.290 nan 0.000 0.517 51 I N 1.061 121.641 120.570 0.017 0.000 2.474 51 I HA 0.623 4.796 4.170 0.006 0.000 0.294 51 I C 1.373 177.511 176.117 0.036 0.000 1.005 51 I CA 0.745 62.070 61.300 0.041 0.000 1.113 51 I CB 0.699 38.723 38.000 0.040 0.000 1.289 51 I HN 1.107 nan 8.210 nan 0.000 0.436 52 G N 5.198 114.022 108.800 0.041 0.000 2.561 52 G HA2 -0.310 3.653 3.960 0.006 0.000 0.289 52 G HA3 -0.310 3.653 3.960 0.006 0.000 0.289 52 G C 1.055 175.973 174.900 0.029 0.000 1.169 52 G CA 0.847 45.967 45.100 0.034 0.000 0.980 52 G HN 0.914 nan 8.290 nan 0.000 0.550 53 A N -0.758 122.078 122.820 0.027 0.000 2.084 53 A HA 0.176 4.500 4.320 0.006 0.000 0.221 53 A C 2.237 179.833 177.584 0.021 0.000 1.161 53 A CA 3.493 55.544 52.037 0.023 0.000 0.653 53 A CB -0.827 18.188 19.000 0.024 0.000 0.802 53 A HN 2.333 nan 8.150 nan 0.000 0.457 54 T N -2.277 112.285 114.554 0.014 0.000 3.266 54 T HA 0.288 4.641 4.350 0.006 0.000 0.278 54 T C 0.770 175.476 174.700 0.011 0.000 1.010 54 T CA 0.358 62.456 62.100 -0.003 0.000 0.909 54 T CB -0.128 68.709 68.868 -0.051 0.000 1.122 54 T HN 0.711 nan 8.240 nan 0.000 0.536 55 E N 0.957 121.179 120.200 0.038 0.000 2.472 55 E HA -0.045 4.308 4.350 0.006 0.000 0.200 55 E C 1.127 177.781 176.600 0.090 0.000 1.046 55 E CA 0.424 56.864 56.400 0.066 0.000 0.871 55 E CB -0.164 29.573 29.700 0.063 0.000 0.806 55 E HN 0.326 nan 8.360 nan 0.000 0.533 56 N N 0.780 119.528 118.700 0.081 0.000 2.220 56 N HA 0.148 4.891 4.740 0.006 0.000 0.195 56 N C -0.148 175.434 175.510 0.119 0.000 1.123 56 N CA 0.497 53.604 53.050 0.096 0.000 0.874 56 N CB 0.800 39.331 38.487 0.073 0.000 0.995 56 N HN 0.218 nan 8.380 nan 0.000 0.498 57 A N 1.813 124.705 122.820 0.119 0.000 2.580 57 A HA 0.099 4.423 4.320 0.006 0.000 0.244 57 A C 0.519 178.320 177.584 0.362 0.000 1.045 57 A CA 0.487 52.626 52.037 0.170 0.000 0.761 57 A CB -0.135 18.866 19.000 0.002 0.000 0.962 57 A HN 0.411 nan 8.150 nan 0.000 0.512 58 E N 1.176 121.567 120.200 0.318 0.000 2.456 58 E HA 0.679 5.032 4.350 0.006 0.000 0.276 58 E C 0.584 177.293 176.600 0.181 0.000 0.981 58 E CA -0.931 55.604 56.400 0.225 0.000 0.814 58 E CB 0.761 30.518 29.700 0.095 0.000 1.382 58 E HN 1.604 nan 8.360 nan 0.000 0.459 59 G N 0.158 108.959 108.800 0.002 0.000 2.189 59 G HA2 -0.336 3.627 3.960 0.006 0.000 0.267 59 G HA3 -0.336 3.627 3.960 0.006 0.000 0.267 59 G C 0.059 174.982 174.900 0.039 0.000 0.975 59 G CA 0.811 45.913 45.100 0.005 0.000 0.644 59 G HN 0.591 nan 8.290 nan 0.000 0.537 60 F N 1.764 121.734 119.950 0.034 0.000 2.444 60 F HA 0.727 5.257 4.527 0.005 0.000 0.331 60 F C 0.627 176.456 175.800 0.048 0.000 1.167 60 F CA -0.331 57.695 58.000 0.042 0.000 1.262 60 F CB 0.456 39.485 39.000 0.048 0.000 1.196 60 F HN 0.391 nan 8.300 nan 0.000 0.583 61 T N -2.077 112.583 114.554 0.177 0.000 2.888 61 T HA 0.315 4.669 4.350 0.006 0.000 0.288 61 T C 0.756 175.575 174.700 0.198 0.000 1.063 61 T CA -0.240 61.919 62.100 0.099 0.000 1.010 61 T CB 1.046 69.963 68.868 0.081 0.000 1.214 61 T HN 0.664 nan 8.240 nan 0.000 0.533 62 T N 0.619 115.281 114.554 0.179 0.000 2.680 62 T HA -0.242 4.112 4.350 0.006 0.000 0.268 62 T C 1.855 176.624 174.700 0.115 0.000 1.033 62 T CA 2.171 64.382 62.100 0.185 0.000 1.152 62 T CB -0.478 68.529 68.868 0.233 0.000 0.859 62 T HN 0.725 nan 8.240 nan 0.000 0.452 63 Q N 0.299 120.158 119.800 0.100 0.000 2.079 63 Q HA -0.147 4.196 4.340 0.006 0.000 0.200 63 Q C 2.246 178.291 176.000 0.075 0.000 0.974 63 Q CA 1.777 57.619 55.803 0.064 0.000 0.840 63 Q CB -0.375 28.397 28.738 0.058 0.000 0.898 63 Q HN 0.543 nan 8.270 nan 0.000 0.430 64 T N 1.185 115.809 114.554 0.116 0.000 2.720 64 T HA -0.150 4.203 4.350 0.006 0.000 0.268 64 T C 1.859 176.624 174.700 0.108 0.000 1.037 64 T CA 1.684 63.856 62.100 0.120 0.000 1.144 64 T CB -0.160 68.823 68.868 0.192 0.000 0.864 64 T HN 0.307 nan 8.240 nan 0.000 0.444 65 M N 0.469 120.159 119.600 0.151 0.000 2.200 65 M HA -0.030 4.453 4.480 0.006 0.000 0.265 65 M C 2.451 178.805 176.300 0.090 0.000 1.066 65 M CA 0.952 56.334 55.300 0.137 0.000 1.127 65 M CB -0.424 32.297 32.600 0.201 0.000 1.379 65 M HN 0.080 nan 8.290 nan 0.000 0.420 66 V N 0.408 120.352 119.914 0.050 0.000 2.392 66 V HA -0.271 3.853 4.120 0.006 0.000 0.249 66 V C 2.541 178.634 176.094 -0.002 0.000 1.059 66 V CA 2.064 64.368 62.300 0.005 0.000 1.051 66 V CB -1.112 30.693 31.823 -0.030 0.000 0.658 66 V HN 0.522 nan 8.190 nan 0.000 0.455 67 A N -0.521 122.304 122.820 0.008 0.000 1.930 67 A HA -0.162 4.161 4.320 0.006 0.000 0.215 67 A C 1.977 179.545 177.584 -0.026 0.000 1.176 67 A CA 1.475 53.506 52.037 -0.009 0.000 0.632 67 A CB -0.477 18.525 19.000 0.003 0.000 0.819 67 A HN 0.511 nan 8.150 nan 0.000 0.445 68 D N 0.122 120.517 120.400 -0.008 0.000 2.116 68 D HA -0.127 4.516 4.640 0.006 0.000 0.193 68 D C 2.033 178.267 176.300 -0.111 0.000 0.998 68 D CA 2.081 56.062 54.000 -0.032 0.000 0.836 68 D CB -0.763 40.055 40.800 0.030 0.000 0.951 68 D HN 0.424 nan 8.370 nan 0.000 0.449 69 T N 1.014 115.522 114.554 -0.076 0.000 2.708 69 T HA -0.104 4.249 4.350 0.006 0.000 0.266 69 T C 2.069 176.663 174.700 -0.176 0.000 1.037 69 T CA 1.632 63.637 62.100 -0.158 0.000 1.146 69 T CB -0.480 68.384 68.868 -0.006 0.000 0.865 69 T HN 0.211 nan 8.240 nan 0.000 0.435 70 A N 2.069 124.826 122.820 -0.106 0.000 1.869 70 A HA -0.060 4.263 4.320 0.006 0.000 0.218 70 A C 2.733 180.245 177.584 -0.119 0.000 1.203 70 A CA 2.498 54.476 52.037 -0.098 0.000 0.638 70 A CB -1.491 17.470 19.000 -0.065 0.000 0.831 70 A HN 0.553 nan 8.150 nan 0.000 0.450 71 A N -0.903 121.850 122.820 -0.112 0.000 1.903 71 A HA -0.153 4.170 4.320 0.006 0.000 0.219 71 A C 2.213 179.694 177.584 -0.170 0.000 1.191 71 A CA 2.038 54.005 52.037 -0.116 0.000 0.638 71 A CB -0.747 18.197 19.000 -0.094 0.000 0.823 71 A HN 0.794 nan 8.150 nan 0.000 0.451 72 L N -0.341 120.734 121.223 -0.248 0.000 2.046 72 L HA -0.127 4.216 4.340 0.006 0.000 0.208 72 L C 2.324 179.015 176.870 -0.299 0.000 1.077 72 L CA 1.792 56.422 54.840 -0.351 0.000 0.747 72 L CB -0.298 41.420 42.059 -0.569 0.000 0.896 72 L HN 0.460 nan 8.230 nan 0.000 0.432 73 I N -0.765 119.660 120.570 -0.242 0.000 2.226 73 I HA -0.298 3.875 4.170 0.006 0.000 0.245 73 I C 2.363 178.391 176.117 -0.148 0.000 1.100 73 I CA 1.433 62.623 61.300 -0.184 0.000 1.374 73 I CB -0.213 37.699 38.000 -0.147 0.000 1.057 73 I HN 0.350 nan 8.210 nan 0.000 0.413 74 E N 0.148 120.270 120.200 -0.130 0.000 2.028 74 E HA -0.185 4.168 4.350 0.006 0.000 0.191 74 E C 2.092 178.628 176.600 -0.108 0.000 0.988 74 E CA 1.872 58.211 56.400 -0.102 0.000 0.799 74 E CB -0.142 29.509 29.700 -0.081 0.000 0.755 74 E HN 0.348 nan 8.360 nan 0.000 0.447 75 T N 1.129 115.606 114.554 -0.129 0.000 2.778 75 T HA -0.138 4.216 4.350 0.006 0.000 0.269 75 T C 1.572 176.192 174.700 -0.133 0.000 1.050 75 T CA 0.932 62.958 62.100 -0.123 0.000 1.137 75 T CB -0.088 68.697 68.868 -0.139 0.000 0.860 75 T HN 0.086 nan 8.240 nan 0.000 0.468 76 L N 0.498 121.618 121.223 -0.172 0.000 2.592 76 L HA 0.202 4.545 4.340 0.006 0.000 0.227 76 L C 0.628 177.441 176.870 -0.093 0.000 1.127 76 L CA 0.008 54.760 54.840 -0.146 0.000 0.884 76 L CB -0.222 41.719 42.059 -0.197 0.000 1.065 76 L HN 0.175 nan 8.230 nan 0.000 0.457 77 D N 1.277 121.625 120.400 -0.087 0.000 2.705 77 D HA -0.225 4.419 4.640 0.006 0.000 0.240 77 D C 0.534 176.797 176.300 -0.062 0.000 1.137 77 D CA 0.759 54.720 54.000 -0.064 0.000 0.677 77 D CB -0.826 39.947 40.800 -0.046 0.000 1.049 77 D HN 0.596 nan 8.370 nan 0.000 0.427 78 I N -3.186 117.338 120.570 -0.076 0.000 4.050 78 I HA 0.562 4.736 4.170 0.006 0.000 0.327 78 I C 0.747 176.820 176.117 -0.073 0.000 1.473 78 I CA -0.573 60.685 61.300 -0.071 0.000 1.124 78 I CB 0.350 38.304 38.000 -0.077 0.000 1.129 78 I HN 0.194 nan 8.210 nan 0.000 0.428 79 A N 3.663 126.441 122.820 -0.070 0.000 2.450 79 A HA 0.594 4.917 4.320 0.006 0.000 0.255 79 A C -2.165 175.387 177.584 -0.054 0.000 1.096 79 A CA -0.851 51.147 52.037 -0.065 0.000 0.778 79 A CB -0.480 18.483 19.000 -0.062 0.000 1.031 79 A HN 0.316 nan 8.150 nan 0.000 0.494 80 P HA 0.529 nan 4.420 nan 0.000 0.285 80 P C -0.540 176.714 177.300 -0.076 0.000 1.259 80 P CA -0.148 62.916 63.100 -0.061 0.000 0.794 80 P CB 1.538 33.208 31.700 -0.049 0.000 0.940 81 A N 3.736 126.500 122.820 -0.093 0.000 2.306 81 A HA 0.535 4.858 4.320 0.006 0.000 0.330 81 A C 0.285 177.778 177.584 -0.152 0.000 1.146 81 A CA -0.883 51.079 52.037 -0.124 0.000 0.827 81 A CB 0.670 19.590 19.000 -0.133 0.000 1.178 81 A HN 0.497 nan 8.150 nan 0.000 0.490 82 R N -0.186 120.168 120.500 -0.243 0.000 2.643 82 R HA 0.441 4.784 4.340 0.006 0.000 0.270 82 R C -1.096 175.035 176.300 -0.282 0.000 1.061 82 R CA -0.059 55.837 56.100 -0.340 0.000 1.107 82 R CB 0.641 30.432 30.300 -0.848 0.000 0.999 82 R HN 0.376 nan 8.270 nan 0.000 0.460 83 V N 3.008 122.842 119.914 -0.135 0.000 2.623 83 V HA 0.249 4.373 4.120 0.006 0.000 0.304 83 V C -0.640 175.370 176.094 -0.140 0.000 1.054 83 V CA -0.781 61.414 62.300 -0.175 0.000 0.882 83 V CB 2.203 33.962 31.823 -0.106 0.000 1.002 83 V HN 0.429 nan 8.190 nan 0.000 0.424 84 V N 3.946 123.620 119.914 -0.401 0.000 2.384 84 V HA 0.885 5.008 4.120 0.006 0.000 0.287 84 V C 0.541 176.428 176.094 -0.345 0.000 1.020 84 V CA -0.065 61.986 62.300 -0.415 0.000 0.850 84 V CB 1.621 32.972 31.823 -0.787 0.000 0.987 84 V HN 0.985 nan 8.190 nan 0.000 0.436 85 G N 2.760 111.473 108.800 -0.146 0.000 2.620 85 G HA2 0.633 4.596 3.960 0.006 0.000 0.301 85 G HA3 0.633 4.596 3.960 0.006 0.000 0.301 85 G C -1.786 173.155 174.900 0.068 0.000 1.347 85 G CA -0.652 44.448 45.100 -0.001 0.000 0.971 85 G HN 0.599 nan 8.290 nan 0.000 0.488 86 V N 1.559 121.566 119.914 0.154 0.000 2.540 86 V HA 0.681 4.804 4.120 0.006 0.000 0.302 86 V C 0.828 176.956 176.094 0.057 0.000 1.035 86 V CA 1.044 63.374 62.300 0.049 0.000 0.873 86 V CB 0.992 32.724 31.823 -0.150 0.000 0.992 86 V HN 1.459 nan 8.190 nan 0.000 0.428 87 S N 4.361 120.103 115.700 0.070 0.000 4.151 87 S HA -0.385 4.088 4.470 0.006 0.000 0.603 87 S C 1.353 176.039 174.600 0.143 0.000 1.878 87 S CA 2.054 60.320 58.200 0.110 0.000 4.246 87 S CB -1.520 61.758 63.200 0.130 0.000 0.211 87 S HN 1.113 nan 8.310 nan 0.000 0.469 88 M N 1.419 121.106 119.600 0.145 0.000 2.144 88 M HA -0.120 4.363 4.480 0.006 0.000 0.260 88 M C 1.898 178.325 176.300 0.213 0.000 1.067 88 M CA 2.520 57.945 55.300 0.208 0.000 1.095 88 M CB -0.845 31.862 32.600 0.178 0.000 1.365 88 M HN 0.648 nan 8.290 nan 0.000 0.406 89 G N -0.818 108.073 108.800 0.151 0.000 2.422 89 G HA2 -0.077 3.887 3.960 0.006 0.000 0.218 89 G HA3 -0.077 3.887 3.960 0.006 0.000 0.218 89 G C 1.450 176.411 174.900 0.102 0.000 1.140 89 G CA 0.786 45.966 45.100 0.133 0.000 0.775 89 G HN 0.629 nan 8.290 nan 0.000 0.545 90 A N 0.446 123.329 122.820 0.105 0.000 1.897 90 A HA 0.137 4.461 4.320 0.006 0.000 0.215 90 A C 2.116 179.755 177.584 0.092 0.000 1.181 90 A CA 1.377 53.451 52.037 0.062 0.000 0.620 90 A CB -0.502 18.530 19.000 0.052 0.000 0.821 90 A HN 0.356 nan 8.150 nan 0.000 0.443 91 F N 0.858 120.820 119.950 0.020 0.000 2.186 91 F HA -0.104 4.426 4.527 0.005 0.000 0.299 91 F C 1.874 177.702 175.800 0.048 0.000 1.090 91 F CA 1.270 59.295 58.000 0.041 0.000 1.307 91 F CB -0.290 38.748 39.000 0.063 0.000 1.019 91 F HN 0.179 nan 8.300 nan 0.000 0.489 92 I N 0.132 120.649 120.570 -0.088 0.000 2.226 92 I HA -0.296 3.877 4.170 0.006 0.000 0.245 92 I C 2.718 178.744 176.117 -0.151 0.000 1.100 92 I CA 1.167 62.375 61.300 -0.154 0.000 1.374 92 I CB -1.071 36.945 38.000 0.027 0.000 1.057 92 I HN 0.196 nan 8.210 nan 0.000 0.413 93 A N 0.399 123.167 122.820 -0.087 0.000 1.873 93 A HA -0.307 4.016 4.320 0.006 0.000 0.218 93 A C 2.274 179.760 177.584 -0.164 0.000 1.193 93 A CA 1.940 53.919 52.037 -0.097 0.000 0.629 93 A CB -0.797 18.157 19.000 -0.076 0.000 0.826 93 A HN 0.471 nan 8.150 nan 0.000 0.447 94 Q N -0.926 118.738 119.800 -0.226 0.000 2.061 94 Q HA -0.196 4.148 4.340 0.006 0.000 0.204 94 Q C 1.981 177.800 176.000 -0.302 0.000 0.984 94 Q CA 1.587 57.168 55.803 -0.370 0.000 0.846 94 Q CB -0.163 28.311 28.738 -0.440 0.000 0.902 94 Q HN 0.600 nan 8.270 nan 0.000 0.421 95 E N 0.325 120.343 120.200 -0.304 0.000 2.274 95 E HA -0.127 4.226 4.350 0.006 0.000 0.194 95 E C 1.900 178.423 176.600 -0.127 0.000 0.996 95 E CA 0.441 56.715 56.400 -0.210 0.000 0.840 95 E CB -0.042 29.432 29.700 -0.378 0.000 0.772 95 E HN 0.228 nan 8.360 nan 0.000 0.491 96 L N 0.058 121.203 121.223 -0.131 0.000 2.109 96 L HA -0.012 4.331 4.340 0.006 0.000 0.207 96 L C 2.146 178.974 176.870 -0.069 0.000 1.086 96 L CA 1.359 56.149 54.840 -0.084 0.000 0.760 96 L CB -0.245 41.768 42.059 -0.076 0.000 0.910 96 L HN 0.024 nan 8.230 nan 0.000 0.437 97 M N -2.063 117.484 119.600 -0.087 0.000 2.319 97 M HA -0.141 4.343 4.480 0.006 0.000 0.265 97 M C 1.997 178.275 176.300 -0.037 0.000 1.068 97 M CA 0.948 56.207 55.300 -0.068 0.000 1.118 97 M CB -0.117 32.427 32.600 -0.094 0.000 1.395 97 M HN 0.145 nan 8.290 nan 0.000 0.435 98 V N -0.073 119.828 119.914 -0.022 0.000 2.244 98 V HA -0.196 3.928 4.120 0.006 0.000 0.244 98 V C 2.241 178.343 176.094 0.012 0.000 1.042 98 V CA 1.975 64.293 62.300 0.030 0.000 1.006 98 V CB -0.497 31.383 31.823 0.095 0.000 0.641 98 V HN 0.441 nan 8.190 nan 0.000 0.446 99 V N -1.859 118.053 119.914 -0.004 0.000 3.129 99 V HA 0.379 4.503 4.120 0.006 0.000 0.259 99 V C 1.171 177.257 176.094 -0.012 0.000 1.116 99 V CA 1.091 63.387 62.300 -0.005 0.000 1.127 99 V CB -0.427 31.391 31.823 -0.009 0.000 0.742 99 V HN 0.432 nan 8.190 nan 0.000 0.474 100 A N 0.343 123.150 122.820 -0.021 0.000 3.234 100 A HA 0.598 4.921 4.320 0.006 0.000 0.247 100 A C -1.248 176.318 177.584 -0.029 0.000 0.938 100 A CA -0.565 51.457 52.037 -0.026 0.000 1.039 100 A CB 0.142 19.122 19.000 -0.033 0.000 1.197 100 A HN 0.334 nan 8.150 nan 0.000 0.498 101 P HA -0.243 nan 4.420 nan 0.000 0.218 101 P C 1.257 178.543 177.300 -0.023 0.000 1.146 101 P CA 1.660 64.748 63.100 -0.021 0.000 0.813 101 P CB 0.192 31.886 31.700 -0.010 0.000 0.778 102 E N -0.248 119.938 120.200 -0.024 0.000 2.347 102 E HA -0.112 4.241 4.350 0.006 0.000 0.196 102 E C 1.517 178.096 176.600 -0.035 0.000 1.008 102 E CA 0.723 57.107 56.400 -0.026 0.000 0.852 102 E CB -0.909 28.777 29.700 -0.023 0.000 0.783 102 E HN 0.170 nan 8.360 nan 0.000 0.505 103 L N 1.061 122.259 121.223 -0.042 0.000 2.478 103 L HA 0.109 4.452 4.340 0.006 0.000 0.223 103 L C 0.472 177.307 176.870 -0.058 0.000 1.140 103 L CA 0.413 55.221 54.840 -0.054 0.000 0.842 103 L CB 0.087 42.110 42.059 -0.060 0.000 0.953 103 L HN -0.080 nan 8.230 nan 0.000 0.452 104 V N -1.351 118.535 119.914 -0.048 0.000 2.577 104 V HA 0.286 4.409 4.120 0.006 0.000 0.303 104 V C 0.873 176.950 176.094 -0.029 0.000 1.042 104 V CA -0.017 62.255 62.300 -0.046 0.000 0.872 104 V CB 1.753 33.550 31.823 -0.042 0.000 0.998 104 V HN 0.192 nan 8.190 nan 0.000 0.423 105 S N 2.438 118.119 115.700 -0.032 0.000 2.404 105 S HA 0.180 4.653 4.470 0.006 0.000 0.223 105 S C 0.704 175.321 174.600 0.029 0.000 1.040 105 S CA 0.475 58.665 58.200 -0.016 0.000 0.957 105 S CB 0.150 63.325 63.200 -0.042 0.000 0.826 105 S HN 1.108 nan 8.310 nan 0.000 0.491 106 S N -0.268 115.474 115.700 0.070 0.000 2.587 106 S HA 0.822 5.296 4.470 0.006 0.000 0.269 106 S C -1.236 173.543 174.600 0.298 0.000 1.154 106 S CA -0.556 57.774 58.200 0.216 0.000 0.824 106 S CB 1.304 64.685 63.200 0.302 0.000 1.118 106 S HN 1.055 nan 8.310 nan 0.000 0.462 107 A N 0.503 123.532 122.820 0.349 0.000 2.539 107 A HA 0.827 5.150 4.320 0.006 0.000 0.296 107 A C -1.346 176.270 177.584 0.053 0.000 1.073 107 A CA -0.819 51.342 52.037 0.207 0.000 0.700 107 A CB 1.731 20.752 19.000 0.036 0.000 1.296 107 A HN 1.263 nan 8.150 nan 0.000 0.405 108 V N 1.870 121.751 119.914 -0.055 0.000 2.417 108 V HA 0.535 4.658 4.120 0.006 0.000 0.291 108 V C -0.690 175.302 176.094 -0.170 0.000 1.024 108 V CA -0.253 61.898 62.300 -0.248 0.000 0.861 108 V CB 1.163 32.816 31.823 -0.283 0.000 0.985 108 V HN 0.685 nan 8.190 nan 0.000 0.436 109 L N 5.689 126.798 121.223 -0.190 0.000 2.343 109 L HA 0.641 4.984 4.340 0.006 0.000 0.278 109 L C -0.398 176.381 176.870 -0.151 0.000 0.996 109 L CA -0.290 54.472 54.840 -0.130 0.000 0.831 109 L CB 1.693 43.685 42.059 -0.112 0.000 1.232 109 L HN 0.494 nan 8.230 nan 0.000 0.413 110 M N 2.903 122.434 119.600 -0.114 0.000 2.336 110 M HA 0.585 5.068 4.480 0.006 0.000 0.342 110 M C 0.616 176.854 176.300 -0.103 0.000 1.128 110 M CA -0.506 54.682 55.300 -0.186 0.000 1.016 110 M CB 1.894 34.466 32.600 -0.047 0.000 1.665 110 M HN 0.765 nan 8.290 nan 0.000 0.445 111 A N 1.591 124.300 122.820 -0.185 0.000 2.416 111 A HA -0.127 4.196 4.320 0.006 0.000 0.293 111 A C 0.042 177.656 177.584 0.050 0.000 1.452 111 A CA 1.153 53.200 52.037 0.017 0.000 0.738 111 A CB -1.945 17.184 19.000 0.216 0.000 1.123 111 A HN 0.852 nan 8.150 nan 0.000 0.389 112 T N -0.553 114.001 114.554 0.000 0.000 2.910 112 T HA 0.868 5.221 4.350 0.006 0.000 0.287 112 T C -0.060 174.634 174.700 -0.010 0.000 1.050 112 T CA 0.002 62.114 62.100 0.021 0.000 1.011 112 T CB 0.824 69.711 68.868 0.031 0.000 1.195 112 T HN 1.402 nan 8.240 nan 0.000 0.540 113 R N -0.504 120.003 120.500 0.011 0.000 2.781 113 R HA 0.718 5.061 4.340 0.006 0.000 0.269 113 R C -0.026 176.323 176.300 0.081 0.000 1.025 113 R CA -1.123 54.961 56.100 -0.028 0.000 0.914 113 R CB 0.922 31.155 30.300 -0.112 0.000 1.236 113 R HN 0.691 nan 8.270 nan 0.000 0.465 114 G N 0.566 109.412 108.800 0.077 0.000 3.969 114 G HA2 0.269 4.233 3.960 0.006 0.000 0.291 114 G HA3 0.269 4.233 3.960 0.006 0.000 0.291 114 G C -0.390 174.502 174.900 -0.014 0.000 1.016 114 G CA -0.384 44.808 45.100 0.153 0.000 0.819 114 G HN 0.643 nan 8.290 nan 0.000 0.493 115 R N -1.647 118.814 120.500 -0.065 0.000 2.747 115 R HA 0.568 4.911 4.340 0.006 0.000 0.272 115 R C -1.706 174.532 176.300 -0.102 0.000 1.032 115 R CA -1.107 54.943 56.100 -0.082 0.000 0.896 115 R CB 0.695 30.958 30.300 -0.062 0.000 1.253 115 R HN -0.009 nan 8.270 nan 0.000 0.461 116 L N 3.402 124.575 121.223 -0.084 0.000 2.358 116 L HA 0.244 4.587 4.340 0.006 0.000 0.274 116 L C -0.589 176.255 176.870 -0.044 0.000 1.136 116 L CA -0.120 54.675 54.840 -0.075 0.000 0.970 116 L CB -0.206 41.816 42.059 -0.062 0.000 1.314 116 L HN 0.700 nan 8.230 nan 0.000 0.427 117 D N 2.559 122.933 120.400 -0.044 0.000 2.451 117 D HA 0.160 4.803 4.640 0.006 0.000 0.259 117 D C 0.497 176.804 176.300 0.011 0.000 1.201 117 D CA -0.650 53.344 54.000 -0.010 0.000 1.028 117 D CB 0.927 41.715 40.800 -0.020 0.000 1.095 117 D HN 0.244 nan 8.370 nan 0.000 0.539 118 R N -0.232 120.291 120.500 0.039 0.000 2.119 118 R HA 0.003 4.346 4.340 0.006 0.000 0.222 118 R C 1.992 178.349 176.300 0.094 0.000 1.088 118 R CA 1.087 57.213 56.100 0.044 0.000 0.984 118 R CB -0.875 29.442 30.300 0.029 0.000 0.884 118 R HN 0.648 nan 8.270 nan 0.000 0.447 119 A N 1.416 124.294 122.820 0.097 0.000 1.883 119 A HA -0.230 4.094 4.320 0.006 0.000 0.217 119 A C 2.250 179.904 177.584 0.116 0.000 1.186 119 A CA 1.739 53.850 52.037 0.123 0.000 0.624 119 A CB -0.420 18.612 19.000 0.054 0.000 0.822 119 A HN 0.137 nan 8.150 nan 0.000 0.444 120 R N 0.084 120.601 120.500 0.028 0.000 2.096 120 R HA -0.192 4.151 4.340 0.006 0.000 0.240 120 R C 2.246 178.631 176.300 0.142 0.000 1.139 120 R CA 2.366 58.482 56.100 0.027 0.000 0.952 120 R CB -0.741 29.524 30.300 -0.058 0.000 0.854 120 R HN 0.710 nan 8.270 nan 0.000 0.436 121 Q N -1.182 118.684 119.800 0.110 0.000 2.096 121 Q HA -0.160 4.184 4.340 0.006 0.000 0.204 121 Q C 1.878 178.010 176.000 0.220 0.000 0.982 121 Q CA 1.539 57.411 55.803 0.116 0.000 0.850 121 Q CB -0.350 28.419 28.738 0.050 0.000 0.901 121 Q HN 0.265 nan 8.270 nan 0.000 0.422 122 F N 0.360 120.351 119.950 0.068 0.000 2.134 122 F HA -0.176 4.354 4.527 0.005 0.000 0.299 122 F C 1.876 177.730 175.800 0.091 0.000 1.097 122 F CA 0.825 58.864 58.000 0.064 0.000 1.264 122 F CB -0.579 38.458 39.000 0.062 0.000 1.001 122 F HN 0.052 nan 8.300 nan 0.000 0.479 123 F N 0.998 121.018 119.950 0.116 0.000 2.128 123 F HA -0.182 4.349 4.527 0.006 0.000 0.295 123 F C 2.193 177.990 175.800 -0.005 0.000 1.100 123 F CA 1.630 59.616 58.000 -0.023 0.000 1.260 123 F CB -0.651 38.315 39.000 -0.056 0.000 1.009 123 F HN -0.152 nan 8.300 nan 0.000 0.476 124 N N 1.088 119.923 118.700 0.225 0.000 2.036 124 N HA -0.212 4.531 4.740 0.006 0.000 0.195 124 N C 1.770 177.267 175.510 -0.021 0.000 1.037 124 N CA 1.764 54.852 53.050 0.064 0.000 0.855 124 N CB -0.474 38.072 38.487 0.097 0.000 1.033 124 N HN 0.305 nan 8.380 nan 0.000 0.423 125 K N 0.575 121.007 120.400 0.054 0.000 2.002 125 K HA 0.000 4.324 4.320 0.006 0.000 0.209 125 K C 2.086 178.688 176.600 0.003 0.000 1.048 125 K CA 1.432 57.749 56.287 0.051 0.000 0.930 125 K CB -0.329 32.240 32.500 0.115 0.000 0.714 125 K HN 0.173 nan 8.250 nan 0.000 0.438 126 A N 1.365 124.173 122.820 -0.019 0.000 1.865 126 A HA -0.224 4.099 4.320 0.006 0.000 0.217 126 A C 2.009 179.492 177.584 -0.169 0.000 1.191 126 A CA 1.737 53.714 52.037 -0.101 0.000 0.623 126 A CB -0.489 18.389 19.000 -0.204 0.000 0.826 126 A HN 0.211 nan 8.150 nan 0.000 0.444 127 E N -0.227 119.781 120.200 -0.321 0.000 2.077 127 E HA -0.138 4.216 4.350 0.006 0.000 0.193 127 E C 2.330 178.842 176.600 -0.147 0.000 0.989 127 E CA 1.282 57.484 56.400 -0.330 0.000 0.800 127 E CB -0.572 28.765 29.700 -0.606 0.000 0.746 127 E HN 0.577 nan 8.360 nan 0.000 0.452 128 A N 1.020 123.773 122.820 -0.111 0.000 1.969 128 A HA -0.180 4.143 4.320 0.006 0.000 0.218 128 A C 2.103 179.715 177.584 0.045 0.000 1.169 128 A CA 1.471 53.492 52.037 -0.027 0.000 0.635 128 A CB -0.326 18.657 19.000 -0.028 0.000 0.810 128 A HN 0.227 nan 8.150 nan 0.000 0.445 129 E N -0.650 119.556 120.200 0.010 0.000 2.072 129 E HA -0.145 4.208 4.350 0.006 0.000 0.190 129 E C 1.919 178.532 176.600 0.022 0.000 0.982 129 E CA 1.018 57.429 56.400 0.019 0.000 0.803 129 E CB -0.145 29.559 29.700 0.007 0.000 0.755 129 E HN 0.441 nan 8.360 nan 0.000 0.453 130 L N 0.517 121.745 121.223 0.008 0.000 2.042 130 L HA -0.217 4.127 4.340 0.006 0.000 0.210 130 L C 2.232 179.130 176.870 0.047 0.000 1.076 130 L CA 1.792 56.637 54.840 0.010 0.000 0.749 130 L CB -0.672 41.379 42.059 -0.014 0.000 0.893 130 L HN 0.253 nan 8.230 nan 0.000 0.432 131 Y N 0.007 120.275 120.300 -0.053 0.000 2.184 131 Y HA -0.198 4.355 4.550 0.005 0.000 0.290 131 Y C 2.212 178.096 175.900 -0.028 0.000 1.129 131 Y CA 1.954 60.031 58.100 -0.038 0.000 1.144 131 Y CB -0.191 38.244 38.460 -0.042 0.000 0.995 131 Y HN 0.286 nan 8.280 nan 0.000 0.513 132 D N -0.735 119.702 120.400 0.062 0.000 2.183 132 D HA -0.152 4.492 4.640 0.006 0.000 0.203 132 D C 2.410 178.663 176.300 -0.079 0.000 0.969 132 D CA 1.425 55.408 54.000 -0.027 0.000 0.842 132 D CB -0.471 40.361 40.800 0.053 0.000 0.957 132 D HN 0.464 nan 8.370 nan 0.000 0.484 133 S N -0.065 115.602 115.700 -0.055 0.000 2.419 133 S HA -0.047 4.426 4.470 0.006 0.000 0.233 133 S C 1.938 176.485 174.600 -0.087 0.000 1.016 133 S CA 1.678 59.844 58.200 -0.057 0.000 0.974 133 S CB -0.347 62.830 63.200 -0.038 0.000 0.786 133 S HN 0.348 nan 8.310 nan 0.000 0.492 134 G N -0.003 108.714 108.800 -0.137 0.000 2.184 134 G HA2 -0.262 3.701 3.960 0.006 0.000 0.264 134 G HA3 -0.262 3.701 3.960 0.006 0.000 0.264 134 G C 0.195 175.038 174.900 -0.096 0.000 0.975 134 G CA 0.233 45.243 45.100 -0.150 0.000 0.642 134 G HN 0.824 nan 8.290 nan 0.000 0.536 135 V N 1.650 121.523 119.914 -0.069 0.000 2.617 135 V HA 0.177 4.300 4.120 0.006 0.000 0.304 135 V C 0.655 176.728 176.094 -0.034 0.000 1.040 135 V CA 0.588 62.859 62.300 -0.048 0.000 1.149 135 V CB 1.496 33.295 31.823 -0.041 0.000 0.914 135 V HN 0.402 nan 8.190 nan 0.000 0.487 136 Q N 5.340 125.124 119.800 -0.027 0.000 2.430 136 Q HA 0.383 4.726 4.340 0.006 0.000 0.245 136 Q C -0.493 175.507 176.000 0.001 0.000 1.021 136 Q CA -0.340 55.458 55.803 -0.009 0.000 0.867 136 Q CB 1.308 30.041 28.738 -0.008 0.000 1.210 136 Q HN 0.613 nan 8.270 nan 0.000 0.487 137 L N 5.113 126.350 121.223 0.024 0.000 2.540 137 L HA 0.045 4.389 4.340 0.006 0.000 0.276 137 L C -1.738 175.172 176.870 0.066 0.000 1.212 137 L CA -1.284 53.592 54.840 0.059 0.000 0.893 137 L CB -0.401 41.750 42.059 0.154 0.000 1.138 137 L HN 0.233 nan 8.230 nan 0.000 0.491 138 P HA 0.060 nan 4.420 nan 0.000 0.269 138 P C -1.917 175.443 177.300 0.101 0.000 1.209 138 P CA -1.269 61.870 63.100 0.066 0.000 0.776 138 P CB -0.016 31.715 31.700 0.051 0.000 0.876 139 P HA -0.226 nan 4.420 nan 0.000 0.215 139 P C 1.134 178.489 177.300 0.091 0.000 1.163 139 P CA 2.102 65.248 63.100 0.076 0.000 0.894 139 P CB -0.668 31.074 31.700 0.070 0.000 0.791 140 T N -1.239 113.376 114.554 0.102 0.000 2.720 140 T HA -0.222 4.131 4.350 0.006 0.000 0.268 140 T C 1.800 176.565 174.700 0.109 0.000 1.037 140 T CA 1.494 63.657 62.100 0.106 0.000 1.144 140 T CB -1.241 67.686 68.868 0.098 0.000 0.864 140 T HN 0.082 nan 8.240 nan 0.000 0.444 141 Y N 2.032 122.347 120.300 0.024 0.000 2.145 141 Y HA -0.192 4.362 4.550 0.006 0.000 0.286 141 Y C 2.364 178.264 175.900 -0.001 0.000 1.145 141 Y CA 1.716 59.824 58.100 0.012 0.000 1.148 141 Y CB -0.516 37.946 38.460 0.003 0.000 0.981 141 Y HN 0.112 nan 8.280 nan 0.000 0.507 142 D N -0.085 120.360 120.400 0.074 0.000 2.126 142 D HA -0.260 4.384 4.640 0.006 0.000 0.190 142 D C 2.228 178.444 176.300 -0.140 0.000 1.001 142 D CA 1.804 55.780 54.000 -0.039 0.000 0.841 142 D CB -0.538 40.268 40.800 0.011 0.000 0.949 142 D HN 0.455 nan 8.370 nan 0.000 0.446 143 A N 0.399 123.178 122.820 -0.069 0.000 1.940 143 A HA -0.205 4.119 4.320 0.006 0.000 0.219 143 A C 2.274 179.872 177.584 0.023 0.000 1.176 143 A CA 1.811 53.834 52.037 -0.023 0.000 0.631 143 A CB -0.618 18.515 19.000 0.220 0.000 0.814 143 A HN 0.273 nan 8.150 nan 0.000 0.446 144 R N -0.356 120.113 120.500 -0.051 0.000 2.073 144 R HA -0.095 4.248 4.340 0.006 0.000 0.234 144 R C 2.347 178.548 176.300 -0.165 0.000 1.134 144 R CA 1.489 57.533 56.100 -0.094 0.000 0.952 144 R CB -0.479 29.711 30.300 -0.183 0.000 0.850 144 R HN 0.414 nan 8.270 nan 0.000 0.433 145 A N 1.319 123.956 122.820 -0.305 0.000 1.883 145 A HA -0.206 4.117 4.320 0.006 0.000 0.217 145 A C 2.234 179.726 177.584 -0.153 0.000 1.186 145 A CA 1.684 53.574 52.037 -0.246 0.000 0.624 145 A CB -0.525 18.315 19.000 -0.267 0.000 0.822 145 A HN 0.400 nan 8.150 nan 0.000 0.444 146 R N -1.258 119.120 120.500 -0.203 0.000 2.083 146 R HA -0.122 4.222 4.340 0.006 0.000 0.237 146 R C 2.042 178.367 176.300 0.042 0.000 1.137 146 R CA 1.351 57.311 56.100 -0.232 0.000 0.951 146 R CB -0.563 29.310 30.300 -0.713 0.000 0.851 146 R HN 0.401 nan 8.270 nan 0.000 0.434 147 L N 0.877 122.227 121.223 0.211 0.000 1.971 147 L HA -0.189 4.154 4.340 0.006 0.000 0.215 147 L C 2.154 179.156 176.870 0.220 0.000 1.072 147 L CA 1.756 56.812 54.840 0.361 0.000 0.758 147 L CB -0.822 41.389 42.059 0.254 0.000 0.889 147 L HN 0.205 nan 8.230 nan 0.000 0.433 148 L N -1.392 119.875 121.223 0.073 0.000 2.275 148 L HA -0.159 4.184 4.340 0.006 0.000 0.215 148 L C 2.319 179.188 176.870 -0.002 0.000 1.119 148 L CA 0.557 55.416 54.840 0.031 0.000 0.790 148 L CB -0.324 41.726 42.059 -0.015 0.000 0.919 148 L HN 0.233 nan 8.230 nan 0.000 0.443 149 E N 0.041 120.220 120.200 -0.035 0.000 2.152 149 E HA -0.102 4.251 4.350 0.006 0.000 0.192 149 E C 1.729 178.253 176.600 -0.127 0.000 0.983 149 E CA 0.837 57.190 56.400 -0.078 0.000 0.818 149 E CB 0.211 29.861 29.700 -0.083 0.000 0.758 149 E HN 0.360 nan 8.360 nan 0.000 0.467 150 N N -1.367 117.217 118.700 -0.193 0.000 2.332 150 N HA 0.081 4.824 4.740 0.006 0.000 0.190 150 N C -0.623 174.364 175.510 -0.872 0.000 1.117 150 N CA 0.201 52.929 53.050 -0.536 0.000 0.883 150 N CB 0.681 38.704 38.487 -0.772 0.000 1.089 150 N HN 0.002 nan 8.380 nan 0.000 0.480 151 F N 1.059 120.890 119.950 -0.199 0.000 2.523 151 F HA 0.356 4.886 4.527 0.005 0.000 0.329 151 F C 1.081 176.806 175.800 -0.126 0.000 1.061 151 F CA -1.260 56.601 58.000 -0.231 0.000 0.967 151 F CB 1.041 39.867 39.000 -0.290 0.000 1.218 151 F HN -0.229 nan 8.300 nan 0.000 0.480 152 S N 1.136 116.894 115.700 0.097 0.000 2.584 152 S HA 0.231 4.704 4.470 0.006 0.000 0.270 152 S C 1.177 175.823 174.600 0.076 0.000 1.346 152 S CA -0.609 57.631 58.200 0.065 0.000 1.018 152 S CB 0.831 64.064 63.200 0.054 0.000 0.899 152 S HN 0.732 nan 8.310 nan 0.000 0.542 153 R N 1.294 121.827 120.500 0.056 0.000 2.094 153 R HA -0.183 4.160 4.340 0.006 0.000 0.239 153 R C 2.389 178.716 176.300 0.045 0.000 1.137 153 R CA 2.052 58.181 56.100 0.047 0.000 0.943 153 R CB -0.562 29.761 30.300 0.039 0.000 0.850 153 R HN 0.862 nan 8.270 nan 0.000 0.433 154 K N 0.086 120.514 120.400 0.046 0.000 2.089 154 K HA -0.197 4.126 4.320 0.006 0.000 0.210 154 K C 1.764 178.393 176.600 0.049 0.000 1.048 154 K CA 2.149 58.462 56.287 0.044 0.000 0.926 154 K CB -0.085 32.443 32.500 0.045 0.000 0.714 154 K HN 0.120 nan 8.250 nan 0.000 0.448 155 T N 1.237 115.829 114.554 0.065 0.000 2.770 155 T HA -0.012 4.341 4.350 0.006 0.000 0.263 155 T C 1.696 176.418 174.700 0.038 0.000 1.039 155 T CA 1.253 63.396 62.100 0.071 0.000 1.142 155 T CB -0.087 68.834 68.868 0.088 0.000 0.868 155 T HN 0.164 nan 8.240 nan 0.000 0.435 156 L N 1.437 122.680 121.223 0.033 0.000 2.127 156 L HA -0.099 4.244 4.340 0.006 0.000 0.211 156 L C 2.100 178.980 176.870 0.016 0.000 1.089 156 L CA 0.850 55.702 54.840 0.020 0.000 0.757 156 L CB -0.680 41.399 42.059 0.033 0.000 0.899 156 L HN 0.200 nan 8.230 nan 0.000 0.434 157 N N -0.614 118.099 118.700 0.020 0.000 2.550 157 N HA -0.091 4.652 4.740 0.006 0.000 0.186 157 N C 0.346 175.860 175.510 0.007 0.000 1.110 157 N CA 0.667 53.726 53.050 0.014 0.000 0.912 157 N CB -0.306 38.192 38.487 0.017 0.000 0.968 157 N HN 0.243 nan 8.380 nan 0.000 0.448 158 D N 0.310 120.713 120.400 0.006 0.000 2.427 158 D HA 0.111 4.754 4.640 0.006 0.000 0.226 158 D C -0.026 176.259 176.300 -0.025 0.000 1.076 158 D CA -0.408 53.588 54.000 -0.006 0.000 0.849 158 D CB 0.972 41.773 40.800 0.002 0.000 1.052 158 D HN -0.146 nan 8.370 nan 0.000 0.515 159 D N 2.042 122.425 120.400 -0.028 0.000 2.149 159 D HA -0.133 4.510 4.640 0.006 0.000 0.198 159 D C 1.992 178.254 176.300 -0.064 0.000 0.990 159 D CA 0.917 54.895 54.000 -0.037 0.000 0.839 159 D CB 0.546 41.329 40.800 -0.029 0.000 0.948 159 D HN 0.243 nan 8.370 nan 0.000 0.460 160 V N 0.431 120.300 119.914 -0.075 0.000 2.407 160 V HA -0.121 4.002 4.120 0.006 0.000 0.245 160 V C 2.345 178.332 176.094 -0.178 0.000 1.041 160 V CA 1.472 63.706 62.300 -0.109 0.000 1.040 160 V CB -0.652 31.113 31.823 -0.096 0.000 0.671 160 V HN 0.204 nan 8.190 nan 0.000 0.455 161 A N 0.104 122.817 122.820 -0.177 0.000 1.865 161 A HA -0.199 4.124 4.320 0.006 0.000 0.217 161 A C 2.406 179.813 177.584 -0.294 0.000 1.191 161 A CA 2.324 54.187 52.037 -0.291 0.000 0.623 161 A CB -0.876 18.065 19.000 -0.098 0.000 0.826 161 A HN 0.307 nan 8.150 nan 0.000 0.444 162 V N -0.024 119.821 119.914 -0.114 0.000 2.332 162 V HA -0.218 3.906 4.120 0.006 0.000 0.248 162 V C 2.800 178.813 176.094 -0.135 0.000 1.055 162 V CA 2.047 64.300 62.300 -0.078 0.000 1.038 162 V CB -1.456 30.343 31.823 -0.040 0.000 0.651 162 V HN 0.658 nan 8.190 nan 0.000 0.450 163 G N -0.430 108.285 108.800 -0.141 0.000 2.440 163 G HA2 -0.270 3.694 3.960 0.006 0.000 0.218 163 G HA3 -0.270 3.694 3.960 0.006 0.000 0.218 163 G C 1.242 176.020 174.900 -0.204 0.000 1.154 163 G CA 1.097 46.115 45.100 -0.137 0.000 0.767 163 G HN 0.503 nan 8.290 nan 0.000 0.552 164 D N 0.396 120.605 120.400 -0.317 0.000 2.092 164 D HA -0.109 4.534 4.640 0.006 0.000 0.193 164 D C 2.226 178.241 176.300 -0.474 0.000 0.994 164 D CA 0.855 54.591 54.000 -0.440 0.000 0.828 164 D CB -0.504 39.879 40.800 -0.696 0.000 0.963 164 D HN 0.632 nan 8.370 nan 0.000 0.450 165 W N 0.944 121.990 121.300 -0.423 0.000 2.342 165 W HA -0.047 4.615 4.660 0.004 0.000 0.297 165 W C 2.408 178.294 176.519 -1.055 0.000 1.213 165 W CA -0.096 56.815 57.345 -0.724 0.000 1.251 165 W CB -0.432 28.478 29.460 -0.917 0.000 1.136 165 W HN -0.053 nan 8.180 nan 0.000 0.526 166 I N 0.340 120.652 120.570 -0.430 0.000 2.179 166 I HA -0.315 3.858 4.170 0.006 0.000 0.242 166 I C 2.665 178.673 176.117 -0.181 0.000 1.088 166 I CA 1.454 62.579 61.300 -0.292 0.000 1.357 166 I CB -0.964 37.005 38.000 -0.051 0.000 1.051 166 I HN -0.024 nan 8.210 nan 0.000 0.409 167 A N 0.342 123.074 122.820 -0.146 0.000 1.851 167 A HA -0.311 4.012 4.320 0.006 0.000 0.216 167 A C 2.306 179.899 177.584 0.015 0.000 1.195 167 A CA 2.173 54.179 52.037 -0.051 0.000 0.622 167 A CB -0.812 18.145 19.000 -0.072 0.000 0.831 167 A HN 0.370 nan 8.150 nan 0.000 0.444 168 M N -1.063 118.525 119.600 -0.019 0.000 2.195 168 M HA -0.198 4.285 4.480 0.006 0.000 0.254 168 M C 1.365 177.886 176.300 0.368 0.000 1.083 168 M CA 1.523 56.925 55.300 0.169 0.000 1.069 168 M CB -0.816 31.871 32.600 0.145 0.000 1.364 168 M HN 0.378 nan 8.290 nan 0.000 0.403 169 F N -0.981 119.124 119.950 0.257 0.000 2.408 169 F HA -0.078 4.453 4.527 0.006 0.000 0.300 169 F C 2.425 178.341 175.800 0.194 0.000 1.090 169 F CA 0.994 59.129 58.000 0.225 0.000 1.427 169 F CB -1.517 37.575 39.000 0.153 0.000 1.070 169 F HN 0.158 nan 8.300 nan 0.000 0.549 170 S N -0.620 115.275 115.700 0.324 0.000 2.458 170 S HA -0.003 4.470 4.470 0.006 0.000 0.223 170 S C 1.895 176.582 174.600 0.144 0.000 1.019 170 S CA 0.482 58.800 58.200 0.197 0.000 0.937 170 S CB -0.160 63.117 63.200 0.128 0.000 0.788 170 S HN 0.315 nan 8.310 nan 0.000 0.511 171 M N -0.717 118.982 119.600 0.165 0.000 2.562 171 M HA 0.078 4.562 4.480 0.006 0.000 0.257 171 M C -0.326 175.877 176.300 -0.162 0.000 1.099 171 M CA 0.791 56.093 55.300 0.005 0.000 1.099 171 M CB -0.246 32.366 32.600 0.019 0.000 1.427 171 M HN 0.301 nan 8.290 nan 0.000 0.489 172 W N 2.180 123.559 121.300 0.131 0.000 1.759 172 W HA 0.336 5.000 4.660 0.006 0.000 0.291 172 W C -2.316 174.253 176.519 0.082 0.000 0.855 172 W CA -1.857 55.551 57.345 0.105 0.000 2.167 172 W CB -0.095 29.436 29.460 0.119 0.000 2.351 172 W HN -0.108 nan 8.180 nan 0.000 0.423 173 P HA 0.067 nan 4.420 nan 0.000 0.264 173 P C -0.088 177.280 177.300 0.113 0.000 1.193 173 P CA 0.644 63.819 63.100 0.125 0.000 0.763 173 P CB 1.607 33.349 31.700 0.070 0.000 0.810 174 I N 3.282 123.900 120.570 0.081 0.000 2.412 174 I HA 0.212 4.385 4.170 0.006 0.000 0.279 174 I C 0.963 177.111 176.117 0.053 0.000 1.063 174 I CA -0.776 60.562 61.300 0.065 0.000 1.193 174 I CB 0.684 38.707 38.000 0.039 0.000 1.370 174 I HN 0.256 nan 8.210 nan 0.000 0.479 175 K N 4.258 124.694 120.400 0.059 0.000 2.298 175 K HA 0.181 4.505 4.320 0.006 0.000 0.280 175 K C 0.239 176.882 176.600 0.073 0.000 1.032 175 K CA -0.125 56.197 56.287 0.059 0.000 0.958 175 K CB 1.010 33.543 32.500 0.055 0.000 0.978 175 K HN 0.456 nan 8.250 nan 0.000 0.472 176 S N 2.927 118.677 115.700 0.084 0.000 2.481 176 S HA 0.167 4.640 4.470 0.006 0.000 0.276 176 S C -0.586 174.112 174.600 0.164 0.000 1.247 176 S CA -0.238 58.040 58.200 0.131 0.000 1.053 176 S CB -0.010 63.283 63.200 0.155 0.000 0.925 176 S HN 0.717 nan 8.310 nan 0.000 0.491 177 T N 3.046 117.705 114.554 0.175 0.000 2.864 177 T HA 0.558 4.911 4.350 0.006 0.000 0.299 177 T C -2.605 172.192 174.700 0.161 0.000 1.166 177 T CA -1.576 60.621 62.100 0.162 0.000 1.007 177 T CB 1.287 70.221 68.868 0.110 0.000 1.219 177 T HN 0.221 nan 8.240 nan 0.000 0.506 178 P HA 0.063 nan 4.420 nan 0.000 0.217 178 P C 1.833 179.178 177.300 0.075 0.000 1.150 178 P CA 1.297 64.468 63.100 0.118 0.000 0.832 178 P CB -0.368 31.418 31.700 0.144 0.000 0.787 179 G N 0.175 109.067 108.800 0.152 0.000 2.440 179 G HA2 -0.264 3.699 3.960 0.006 0.000 0.218 179 G HA3 -0.264 3.699 3.960 0.006 0.000 0.218 179 G C 1.460 176.469 174.900 0.182 0.000 1.154 179 G CA 0.618 45.869 45.100 0.252 0.000 0.767 179 G HN 0.238 nan 8.290 nan 0.000 0.552 180 L N 0.355 121.627 121.223 0.082 0.000 2.141 180 L HA 0.163 4.506 4.340 0.006 0.000 0.209 180 L C 2.683 179.508 176.870 -0.075 0.000 1.094 180 L CA 1.708 56.571 54.840 0.038 0.000 0.763 180 L CB -0.279 41.802 42.059 0.038 0.000 0.908 180 L HN 0.207 nan 8.230 nan 0.000 0.437 181 R N -1.104 119.255 120.500 -0.235 0.000 2.115 181 R HA -0.136 4.207 4.340 0.006 0.000 0.226 181 R C 2.366 178.483 176.300 -0.306 0.000 1.100 181 R CA 1.887 57.705 56.100 -0.469 0.000 0.980 181 R CB -1.477 28.130 30.300 -1.155 0.000 0.875 181 R HN 0.547 nan 8.270 nan 0.000 0.445 182 C N 0.349 119.501 119.300 -0.246 0.000 2.467 182 C HA 0.089 4.553 4.460 0.006 0.000 0.279 182 C C 2.226 177.001 174.990 -0.359 0.000 1.347 182 C CA 0.505 59.289 59.018 -0.391 0.000 1.748 182 C CB -0.684 26.691 27.740 -0.608 0.000 1.977 182 C HN 0.579 nan 8.230 nan 0.000 0.501 183 Q N -0.139 119.605 119.800 -0.094 0.000 2.291 183 Q HA -0.159 4.184 4.340 0.006 0.000 0.205 183 Q C 2.003 178.019 176.000 0.028 0.000 0.970 183 Q CA 0.999 56.842 55.803 0.067 0.000 0.876 183 Q CB -0.253 28.593 28.738 0.180 0.000 0.935 183 Q HN 0.600 nan 8.270 nan 0.000 0.455 184 L N 1.387 122.592 121.223 -0.030 0.000 2.079 184 L HA -0.214 4.129 4.340 0.006 0.000 0.210 184 L C 1.286 178.153 176.870 -0.005 0.000 1.081 184 L CA 1.846 56.684 54.840 -0.002 0.000 0.752 184 L CB -0.269 41.748 42.059 -0.071 0.000 0.896 184 L HN 0.121 nan 8.230 nan 0.000 0.433 185 D N -1.502 118.860 120.400 -0.062 0.000 2.317 185 D HA -0.026 4.618 4.640 0.006 0.000 0.211 185 D C 0.964 177.264 176.300 0.001 0.000 0.966 185 D CA 0.613 54.581 54.000 -0.053 0.000 0.876 185 D CB -0.327 40.409 40.800 -0.107 0.000 0.927 185 D HN 0.343 nan 8.370 nan 0.000 0.519 186 C N 2.262 121.591 119.300 0.049 0.000 3.183 186 C HA 0.639 5.102 4.460 0.006 0.000 0.545 186 C C 0.946 176.043 174.990 0.178 0.000 1.044 186 C CA -0.692 58.438 59.018 0.187 0.000 1.117 186 C CB -2.153 25.739 27.740 0.254 0.000 1.393 186 C HN 0.189 nan 8.230 nan 0.000 0.611 187 A N 2.444 125.243 122.820 -0.035 0.000 2.594 187 A HA 0.906 5.229 4.320 0.006 0.000 0.291 187 A C -2.937 174.221 177.584 -0.711 0.000 1.105 187 A CA -1.348 50.396 52.037 -0.489 0.000 0.694 187 A CB 0.872 19.723 19.000 -0.248 0.000 1.291 187 A HN 0.266 nan 8.150 nan 0.000 0.410 188 P HA 0.154 nan 4.420 nan 0.000 0.266 188 P C -0.205 176.967 177.300 -0.214 0.000 1.195 188 P CA 0.299 63.063 63.100 -0.560 0.000 0.768 188 P CB 0.490 31.932 31.700 -0.430 0.000 0.838 189 Q N 0.231 119.988 119.800 -0.071 0.000 2.316 189 Q HA 0.121 4.464 4.340 0.006 0.000 0.235 189 Q C 0.598 176.579 176.000 -0.031 0.000 0.863 189 Q CA 0.600 56.379 55.803 -0.040 0.000 0.939 189 Q CB 0.464 29.201 28.738 -0.003 0.000 1.108 189 Q HN 0.615 nan 8.270 nan 0.000 0.522 190 T N -2.018 112.519 114.554 -0.029 0.000 2.812 190 T HA 0.337 4.690 4.350 0.006 0.000 0.294 190 T C -0.587 174.084 174.700 -0.049 0.000 1.159 190 T CA -0.882 61.201 62.100 -0.028 0.000 1.008 190 T CB 1.448 70.309 68.868 -0.012 0.000 1.289 190 T HN -0.169 nan 8.240 nan 0.000 0.514 191 N N 0.560 119.226 118.700 -0.056 0.000 2.431 191 N HA 0.249 4.992 4.740 0.006 0.000 0.265 191 N C 0.764 176.193 175.510 -0.136 0.000 1.184 191 N CA -0.355 52.645 53.050 -0.084 0.000 0.943 191 N CB 0.480 38.926 38.487 -0.069 0.000 1.080 191 N HN 0.421 nan 8.380 nan 0.000 0.477 192 R N 3.258 123.623 120.500 -0.225 0.000 2.308 192 R HA 0.199 4.542 4.340 0.006 0.000 0.202 192 R C 1.481 177.311 176.300 -0.784 0.000 0.898 192 R CA 0.024 55.838 56.100 -0.477 0.000 1.046 192 R CB -0.312 29.691 30.300 -0.496 0.000 1.026 192 R HN 0.602 nan 8.270 nan 0.000 0.512 193 L N 1.148 122.110 121.223 -0.434 0.000 2.043 193 L HA -0.156 4.187 4.340 0.006 0.000 0.212 193 L C -0.592 176.185 176.870 -0.156 0.000 1.075 193 L CA 1.762 56.453 54.840 -0.247 0.000 0.752 193 L CB -1.774 40.241 42.059 -0.073 0.000 0.891 193 L HN 0.046 nan 8.230 nan 0.000 0.432 194 P HA -0.191 nan 4.420 nan 0.000 0.216 194 P C 1.508 178.779 177.300 -0.049 0.000 1.150 194 P CA 1.893 64.954 63.100 -0.066 0.000 0.837 194 P CB -0.022 31.643 31.700 -0.057 0.000 0.786 195 A N -1.648 121.107 122.820 -0.108 0.000 2.015 195 A HA -0.196 4.127 4.320 0.006 0.000 0.219 195 A C 1.697 179.360 177.584 0.133 0.000 1.163 195 A CA 1.283 53.308 52.037 -0.021 0.000 0.646 195 A CB -1.674 17.297 19.000 -0.049 0.000 0.806 195 A HN 0.132 nan 8.150 nan 0.000 0.448 196 Y N -0.116 120.194 120.300 0.017 0.000 2.516 196 Y HA 0.037 4.590 4.550 0.005 0.000 0.291 196 Y C 2.215 178.120 175.900 0.009 0.000 1.131 196 Y CA 0.252 58.359 58.100 0.012 0.000 1.281 196 Y CB -0.481 37.989 38.460 0.018 0.000 1.013 196 Y HN 0.305 nan 8.280 nan 0.000 0.554 197 R N 0.185 120.773 120.500 0.147 0.000 2.316 197 R HA -0.066 4.278 4.340 0.006 0.000 0.202 197 R C 0.417 176.757 176.300 0.067 0.000 1.029 197 R CA 0.727 56.878 56.100 0.085 0.000 1.018 197 R CB -0.400 29.930 30.300 0.051 0.000 0.888 197 R HN 0.466 nan 8.270 nan 0.000 0.471 198 N N 0.220 118.966 118.700 0.076 0.000 2.251 198 N HA 0.159 4.903 4.740 0.006 0.000 0.217 198 N C -0.530 175.009 175.510 0.048 0.000 1.124 198 N CA -0.110 52.972 53.050 0.053 0.000 0.843 198 N CB 0.576 39.090 38.487 0.046 0.000 1.024 198 N HN 0.012 nan 8.380 nan 0.000 0.501 199 I N 0.850 121.452 120.570 0.052 0.000 2.304 199 I HA 0.206 4.379 4.170 0.006 0.000 0.291 199 I C 1.106 177.236 176.117 0.021 0.000 1.018 199 I CA -0.411 60.904 61.300 0.026 0.000 1.260 199 I CB 1.528 39.528 38.000 -0.001 0.000 1.390 199 I HN 0.098 nan 8.210 nan 0.000 0.475 200 A N 5.543 128.374 122.820 0.017 0.000 1.930 200 A HA 0.221 4.544 4.320 0.006 0.000 0.215 200 A C 1.493 179.093 177.584 0.026 0.000 1.176 200 A CA 0.729 52.778 52.037 0.020 0.000 0.632 200 A CB -0.192 18.817 19.000 0.015 0.000 0.819 200 A HN 0.728 nan 8.150 nan 0.000 0.445 201 A N 0.974 123.808 122.820 0.024 0.000 2.540 201 A HA 0.459 4.782 4.320 0.006 0.000 0.239 201 A C -2.313 175.313 177.584 0.071 0.000 1.061 201 A CA -0.964 51.098 52.037 0.041 0.000 0.758 201 A CB -0.569 18.451 19.000 0.033 0.000 0.991 201 A HN 0.273 nan 8.150 nan 0.000 0.502 202 P HA 0.256 nan 4.420 nan 0.000 0.264 202 P C -0.828 176.639 177.300 0.277 0.000 1.193 202 P CA 0.206 63.429 63.100 0.206 0.000 0.763 202 P CB 0.546 32.394 31.700 0.247 0.000 0.810 203 V N 4.380 124.369 119.914 0.125 0.000 2.733 203 V HA 0.306 4.430 4.120 0.006 0.000 0.306 203 V C -0.441 175.390 176.094 -0.439 0.000 1.084 203 V CA -0.756 61.489 62.300 -0.092 0.000 0.905 203 V CB 2.197 33.966 31.823 -0.090 0.000 1.010 203 V HN 0.330 nan 8.190 nan 0.000 0.424 204 L N 6.057 126.748 121.223 -0.885 0.000 2.282 204 L HA 0.710 5.053 4.340 0.006 0.000 0.288 204 L C -0.500 176.086 176.870 -0.473 0.000 1.033 204 L CA 0.102 54.438 54.840 -0.840 0.000 0.807 204 L CB 1.634 42.922 42.059 -1.285 0.000 1.209 204 L HN 0.459 nan 8.230 nan 0.000 0.423 205 V N 6.829 126.556 119.914 -0.311 0.000 2.394 205 V HA 0.441 4.564 4.120 0.006 0.000 0.282 205 V C 0.214 176.091 176.094 -0.361 0.000 1.031 205 V CA -0.416 61.754 62.300 -0.217 0.000 0.881 205 V CB 1.290 33.103 31.823 -0.016 0.000 0.982 205 V HN 0.588 nan 8.190 nan 0.000 0.451 206 I N 4.131 124.461 120.570 -0.401 0.000 2.362 206 I HA 0.602 4.775 4.170 0.006 0.000 0.289 206 I C 0.715 176.442 176.117 -0.650 0.000 0.994 206 I CA -0.239 60.717 61.300 -0.573 0.000 1.158 206 I CB 1.771 39.479 38.000 -0.487 0.000 1.315 206 I HN 0.712 nan 8.210 nan 0.000 0.451 207 G N 5.547 113.966 108.800 -0.635 0.000 2.388 207 G HA2 0.662 4.625 3.960 0.006 0.000 0.330 207 G HA3 0.662 4.625 3.960 0.006 0.000 0.330 207 G C -1.115 173.588 174.900 -0.329 0.000 1.142 207 G CA -0.323 44.594 45.100 -0.305 0.000 0.908 207 G HN 0.301 nan 8.290 nan 0.000 0.473 208 F N 1.629 121.609 119.950 0.049 0.000 2.405 208 F HA 0.473 5.002 4.527 0.004 0.000 0.355 208 F C 1.420 177.255 175.800 0.057 0.000 1.121 208 F CA -0.623 57.398 58.000 0.034 0.000 1.112 208 F CB 1.763 40.776 39.000 0.022 0.000 1.126 208 F HN 0.590 nan 8.300 nan 0.000 0.481 209 A N 1.716 124.669 122.820 0.223 0.000 1.917 209 A HA -0.208 4.115 4.320 0.006 0.000 0.219 209 A C 1.466 179.129 177.584 0.133 0.000 1.182 209 A CA 2.036 54.165 52.037 0.155 0.000 0.633 209 A CB -0.487 18.584 19.000 0.118 0.000 0.819 209 A HN 0.690 nan 8.150 nan 0.000 0.448 210 D N 0.090 120.562 120.400 0.119 0.000 2.395 210 D HA 0.120 4.763 4.640 0.006 0.000 0.226 210 D C -0.394 175.951 176.300 0.076 0.000 1.146 210 D CA -0.101 53.947 54.000 0.081 0.000 0.830 210 D CB -0.038 40.794 40.800 0.054 0.000 0.958 210 D HN 0.301 nan 8.370 nan 0.000 0.501 211 D N 0.836 121.310 120.400 0.123 0.000 2.339 211 D HA -0.009 4.634 4.640 0.006 0.000 0.256 211 D C 1.448 177.776 176.300 0.046 0.000 1.214 211 D CA -0.104 53.966 54.000 0.117 0.000 0.877 211 D CB 1.431 42.376 40.800 0.243 0.000 1.111 211 D HN -0.013 nan 8.370 nan 0.000 0.478 212 V N 2.032 121.934 119.914 -0.021 0.000 3.431 212 V HA -0.003 4.121 4.120 0.006 0.000 0.253 212 V C 1.917 177.929 176.094 -0.138 0.000 1.184 212 V CA 0.188 62.459 62.300 -0.047 0.000 1.104 212 V CB -0.090 31.712 31.823 -0.034 0.000 0.799 212 V HN 0.365 nan 8.190 nan 0.000 0.462 213 V N 1.117 120.855 119.914 -0.294 0.000 2.270 213 V HA -0.066 4.057 4.120 0.006 0.000 0.245 213 V C 1.360 177.188 176.094 -0.442 0.000 1.043 213 V CA 2.300 64.293 62.300 -0.512 0.000 1.014 213 V CB -0.809 30.440 31.823 -0.958 0.000 0.645 213 V HN 0.667 nan 8.190 nan 0.000 0.447 214 T N 2.270 116.627 114.554 -0.328 0.000 3.150 214 T HA 0.319 4.672 4.350 0.006 0.000 0.383 214 T C -2.691 171.977 174.700 -0.052 0.000 1.313 214 T CA -0.927 61.079 62.100 -0.157 0.000 1.235 214 T CB 1.354 70.188 68.868 -0.057 0.000 1.088 214 T HN 0.238 nan 8.240 nan 0.000 0.556 215 P HA 0.149 nan 4.420 nan 0.000 0.268 215 P C -2.016 175.266 177.300 -0.030 0.000 1.205 215 P CA -1.220 61.891 63.100 0.019 0.000 0.771 215 P CB 0.742 32.516 31.700 0.123 0.000 0.858 216 P HA -0.237 nan 4.420 nan 0.000 0.219 216 P C 1.568 178.862 177.300 -0.009 0.000 1.161 216 P CA 1.963 65.140 63.100 0.127 0.000 0.909 216 P CB -0.873 30.954 31.700 0.213 0.000 0.793 217 Y N -1.027 119.238 120.300 -0.057 0.000 2.465 217 Y HA -0.092 4.461 4.550 0.005 0.000 0.289 217 Y C 1.904 177.722 175.900 -0.137 0.000 1.150 217 Y CA 0.830 58.846 58.100 -0.140 0.000 1.293 217 Y CB -1.717 36.688 38.460 -0.091 0.000 0.977 217 Y HN -0.107 nan 8.280 nan 0.000 0.556 218 L N 0.317 121.116 121.223 -0.707 0.000 2.270 218 L HA 0.108 4.452 4.340 0.006 0.000 0.210 218 L C 2.733 179.455 176.870 -0.246 0.000 1.104 218 L CA 0.836 55.338 54.840 -0.563 0.000 0.804 218 L CB -0.735 40.991 42.059 -0.555 0.000 0.937 218 L HN 0.463 nan 8.230 nan 0.000 0.450 219 G N -0.184 108.517 108.800 -0.164 0.000 2.402 219 G HA2 -0.233 3.730 3.960 0.006 0.000 0.216 219 G HA3 -0.233 3.730 3.960 0.006 0.000 0.216 219 G C 1.689 176.502 174.900 -0.144 0.000 1.162 219 G CA 0.336 45.420 45.100 -0.027 0.000 0.777 219 G HN 0.222 nan 8.290 nan 0.000 0.539 220 R N 0.348 120.516 120.500 -0.554 0.000 2.117 220 R HA -0.078 4.266 4.340 0.006 0.000 0.243 220 R C 2.529 178.698 176.300 -0.218 0.000 1.143 220 R CA 1.604 57.339 56.100 -0.608 0.000 0.968 220 R CB -0.201 29.736 30.300 -0.605 0.000 0.863 220 R HN 0.487 nan 8.270 nan 0.000 0.444 221 E N -0.357 119.756 120.200 -0.145 0.000 2.072 221 E HA -0.142 4.212 4.350 0.006 0.000 0.191 221 E C 1.992 178.591 176.600 -0.001 0.000 0.985 221 E CA 1.273 57.640 56.400 -0.055 0.000 0.801 221 E CB 0.084 29.757 29.700 -0.044 0.000 0.750 221 E HN 0.106 nan 8.360 nan 0.000 0.452 222 V N 1.540 121.465 119.914 0.018 0.000 2.295 222 V HA -0.298 3.825 4.120 0.006 0.000 0.246 222 V C 2.376 178.500 176.094 0.050 0.000 1.049 222 V CA 1.883 64.234 62.300 0.084 0.000 1.024 222 V CB -0.816 31.057 31.823 0.083 0.000 0.648 222 V HN 0.322 nan 8.190 nan 0.000 0.447 223 A N 0.308 123.144 122.820 0.026 0.000 1.892 223 A HA -0.326 3.998 4.320 0.006 0.000 0.218 223 A C 1.923 179.519 177.584 0.021 0.000 1.188 223 A CA 2.518 54.572 52.037 0.029 0.000 0.631 223 A CB -0.852 18.200 19.000 0.085 0.000 0.822 223 A HN 0.589 nan 8.150 nan 0.000 0.447 224 D N -0.179 120.224 120.400 0.006 0.000 2.117 224 D HA 0.001 4.645 4.640 0.006 0.000 0.197 224 D C 2.196 178.515 176.300 0.030 0.000 0.987 224 D CA 1.619 55.625 54.000 0.011 0.000 0.829 224 D CB -0.255 40.542 40.800 -0.005 0.000 0.961 224 D HN 0.460 nan 8.370 nan 0.000 0.460 225 A N 0.220 123.071 122.820 0.052 0.000 1.969 225 A HA -0.030 4.294 4.320 0.006 0.000 0.218 225 A C 1.036 178.670 177.584 0.083 0.000 1.169 225 A CA 0.495 52.578 52.037 0.077 0.000 0.635 225 A CB -0.664 18.408 19.000 0.119 0.000 0.810 225 A HN 0.190 nan 8.150 nan 0.000 0.445 226 L N 0.812 122.079 121.223 0.072 0.000 2.456 226 L HA 0.119 4.462 4.340 0.006 0.000 0.277 226 L C -1.369 175.522 176.870 0.034 0.000 1.124 226 L CA -1.425 53.443 54.840 0.047 0.000 0.880 226 L CB 0.650 42.714 42.059 0.008 0.000 1.192 226 L HN 0.125 nan 8.230 nan 0.000 0.463 227 P HA -0.196 nan 4.420 nan 0.000 0.216 227 P C 0.482 177.799 177.300 0.029 0.000 1.157 227 P CA 1.488 64.607 63.100 0.031 0.000 0.880 227 P CB 0.137 31.855 31.700 0.030 0.000 0.791 228 N N -0.925 117.793 118.700 0.031 0.000 2.279 228 N HA 0.122 4.865 4.740 0.006 0.000 0.226 228 N C 0.812 176.341 175.510 0.032 0.000 1.126 228 N CA 0.146 53.220 53.050 0.040 0.000 0.846 228 N CB 0.394 38.914 38.487 0.054 0.000 1.050 228 N HN 0.103 nan 8.380 nan 0.000 0.502 229 G N 1.091 109.897 108.800 0.011 0.000 2.448 229 G HA2 0.454 4.417 3.960 0.006 0.000 0.285 229 G HA3 0.454 4.417 3.960 0.006 0.000 0.285 229 G C 0.135 175.027 174.900 -0.014 0.000 1.176 229 G CA -0.272 44.816 45.100 -0.020 0.000 0.852 229 G HN 0.164 nan 8.290 nan 0.000 0.530 230 R N 0.338 120.808 120.500 -0.050 0.000 2.707 230 R HA 0.380 4.723 4.340 0.006 0.000 0.272 230 R C -2.425 173.863 176.300 -0.020 0.000 1.011 230 R CA -1.089 55.001 56.100 -0.017 0.000 0.893 230 R CB 0.962 31.249 30.300 -0.020 0.000 1.233 230 R HN 0.531 nan 8.270 nan 0.000 0.464 231 Y N 2.165 122.403 120.300 -0.105 0.000 2.377 231 Y HA 0.653 5.206 4.550 0.005 0.000 0.339 231 Y C -1.416 174.420 175.900 -0.107 0.000 1.011 231 Y CA -1.149 56.882 58.100 -0.115 0.000 1.093 231 Y CB 1.571 39.983 38.460 -0.080 0.000 1.201 231 Y HN 0.641 nan 8.280 nan 0.000 0.455 232 L N 5.379 126.107 121.223 -0.826 0.000 2.370 232 L HA 0.542 4.885 4.340 0.006 0.000 0.266 232 L C -1.381 174.908 176.870 -0.969 0.000 1.002 232 L CA -0.547 53.886 54.840 -0.679 0.000 0.818 232 L CB 2.227 44.054 42.059 -0.387 0.000 1.325 232 L HN 0.785 nan 8.230 nan 0.000 0.418 233 Q N 3.575 123.079 119.800 -0.493 0.000 2.337 233 Q HA 0.581 4.924 4.340 0.006 0.000 0.266 233 Q C -1.502 174.432 176.000 -0.110 0.000 1.023 233 Q CA -0.754 54.875 55.803 -0.289 0.000 0.829 233 Q CB 1.587 30.328 28.738 0.006 0.000 1.306 233 Q HN 0.606 nan 8.270 nan 0.000 0.449 234 I N 6.225 126.778 120.570 -0.030 0.000 2.312 234 I HA 0.343 4.516 4.170 0.006 0.000 0.290 234 I C -2.165 174.022 176.117 0.117 0.000 1.008 234 I CA -2.546 58.804 61.300 0.082 0.000 1.226 234 I CB 0.670 38.799 38.000 0.215 0.000 1.371 234 I HN 0.538 nan 8.210 nan 0.000 0.468 235 P HA 0.113 nan 4.420 nan 0.000 0.271 235 P C -0.387 176.960 177.300 0.078 0.000 1.218 235 P CA 0.139 63.285 63.100 0.077 0.000 0.780 235 P CB 0.671 32.405 31.700 0.056 0.000 0.901 236 D N -1.231 119.212 120.400 0.072 0.000 2.746 236 D HA -0.145 4.498 4.640 0.006 0.000 0.236 236 D C -0.254 176.074 176.300 0.047 0.000 1.129 236 D CA 1.333 55.368 54.000 0.059 0.000 0.691 236 D CB -1.604 39.227 40.800 0.051 0.000 1.077 236 D HN 0.631 nan 8.370 nan 0.000 0.432 237 A N -0.128 122.722 122.820 0.050 0.000 2.393 237 A HA 0.749 5.072 4.320 0.006 0.000 0.306 237 A C 0.717 178.258 177.584 -0.071 0.000 1.050 237 A CA 0.065 52.075 52.037 -0.044 0.000 0.724 237 A CB 1.907 20.883 19.000 -0.040 0.000 1.248 237 A HN 0.191 nan 8.150 nan 0.000 0.424 238 G N -0.629 108.040 108.800 -0.218 0.000 2.543 238 G HA2 0.361 4.324 3.960 0.006 0.000 0.290 238 G HA3 0.361 4.324 3.960 0.006 0.000 0.290 238 G C 0.662 175.382 174.900 -0.301 0.000 1.310 238 G CA 0.008 44.977 45.100 -0.218 0.000 1.025 238 G HN 0.975 nan 8.290 nan 0.000 0.502 239 H N -0.953 117.939 119.070 -0.296 0.000 2.496 239 H HA -0.041 4.518 4.556 0.005 0.000 0.296 239 H C 1.687 176.762 175.328 -0.421 0.000 1.107 239 H CA 1.294 57.206 56.048 -0.227 0.000 1.263 239 H CB -0.080 29.561 29.762 -0.201 0.000 1.369 239 H HN 0.100 nan 8.280 nan 0.000 0.541 240 L N -0.015 120.735 121.223 -0.787 0.000 3.036 240 L HA 0.222 4.565 4.340 0.006 0.000 0.237 240 L C 2.051 178.257 176.870 -1.107 0.000 1.319 240 L CA 0.132 54.357 54.840 -1.026 0.000 1.112 240 L CB 0.203 41.540 42.059 -1.203 0.000 1.480 240 L HN 0.334 nan 8.230 nan 0.000 0.506 241 G N 1.294 109.263 108.800 -1.386 0.000 2.503 241 G HA2 -0.350 3.614 3.960 0.006 0.000 0.221 241 G HA3 -0.350 3.614 3.960 0.006 0.000 0.221 241 G C 1.290 175.811 174.900 -0.632 0.000 1.131 241 G CA 1.186 45.425 45.100 -1.434 0.000 0.756 241 G HN 0.622 nan 8.290 nan 0.000 0.572 242 F N -2.008 117.707 119.950 -0.391 0.000 2.407 242 F HA 0.368 4.898 4.527 0.005 0.000 0.299 242 F C 2.047 177.861 175.800 0.023 0.000 1.097 242 F CA 0.123 58.140 58.000 0.027 0.000 1.422 242 F CB -0.421 38.727 39.000 0.245 0.000 1.067 242 F HN 0.053 nan 8.300 nan 0.000 0.539 243 F N 0.736 120.113 119.950 -0.955 0.000 2.664 243 F HA 0.116 4.646 4.527 0.005 0.000 0.296 243 F C 2.394 177.970 175.800 -0.374 0.000 1.125 243 F CA 0.666 58.299 58.000 -0.613 0.000 1.444 243 F CB 0.072 38.620 39.000 -0.754 0.000 1.114 243 F HN 0.078 nan 8.300 nan 0.000 0.576 244 E N -0.467 119.613 120.200 -0.200 0.000 2.290 244 E HA 0.069 4.423 4.350 0.006 0.000 0.197 244 E C 0.388 176.977 176.600 -0.019 0.000 0.948 244 E CA 0.139 56.534 56.400 -0.009 0.000 0.895 244 E CB 0.497 30.124 29.700 -0.122 0.000 0.865 244 E HN -0.007 nan 8.360 nan 0.000 0.486 245 R N 0.756 121.205 120.500 -0.085 0.000 2.748 245 R HA 0.229 4.572 4.340 0.006 0.000 0.283 245 R C -2.337 173.960 176.300 -0.006 0.000 1.507 245 R CA -1.637 54.449 56.100 -0.023 0.000 1.666 245 R CB 0.924 31.233 30.300 0.015 0.000 1.237 245 R HN 0.155 nan 8.270 nan 0.000 0.633 246 P HA -0.105 nan 4.420 nan 0.000 0.216 246 P C 0.605 177.949 177.300 0.074 0.000 1.153 246 P CA 1.163 64.260 63.100 -0.004 0.000 0.844 246 P CB 0.535 32.163 31.700 -0.119 0.000 0.787 247 E N 0.225 120.454 120.200 0.047 0.000 2.072 247 E HA -0.105 4.249 4.350 0.006 0.000 0.191 247 E C 2.159 178.800 176.600 0.067 0.000 0.985 247 E CA 1.556 57.993 56.400 0.062 0.000 0.801 247 E CB -1.418 28.309 29.700 0.045 0.000 0.750 247 E HN 0.168 nan 8.360 nan 0.000 0.452 248 A N 0.728 123.587 122.820 0.064 0.000 1.897 248 A HA -0.091 4.232 4.320 0.006 0.000 0.215 248 A C 2.472 180.108 177.584 0.087 0.000 1.181 248 A CA 1.171 53.246 52.037 0.065 0.000 0.620 248 A CB -0.648 18.389 19.000 0.062 0.000 0.821 248 A HN 0.149 nan 8.150 nan 0.000 0.443 249 V N 1.121 121.115 119.914 0.133 0.000 2.358 249 V HA -0.236 3.887 4.120 0.006 0.000 0.246 249 V C 2.245 178.439 176.094 0.166 0.000 1.047 249 V CA 2.076 64.486 62.300 0.183 0.000 1.035 249 V CB -0.924 31.083 31.823 0.306 0.000 0.658 249 V HN 0.546 nan 8.190 nan 0.000 0.452 250 N N 0.007 118.812 118.700 0.175 0.000 2.142 250 N HA -0.126 4.617 4.740 0.006 0.000 0.186 250 N C 1.929 177.470 175.510 0.052 0.000 1.023 250 N CA 1.826 54.976 53.050 0.167 0.000 0.852 250 N CB -0.693 37.913 38.487 0.198 0.000 0.998 250 N HN 0.411 nan 8.380 nan 0.000 0.424 251 T N 1.201 115.783 114.554 0.046 0.000 2.699 251 T HA -0.126 4.228 4.350 0.006 0.000 0.268 251 T C 1.927 176.630 174.700 0.004 0.000 1.036 251 T CA 1.569 63.680 62.100 0.019 0.000 1.147 251 T CB -0.294 68.591 68.868 0.027 0.000 0.862 251 T HN 0.374 nan 8.240 nan 0.000 0.446 252 A N 0.976 123.801 122.820 0.008 0.000 1.929 252 A HA 0.047 4.371 4.320 0.006 0.000 0.216 252 A C 2.331 179.889 177.584 -0.044 0.000 1.176 252 A CA 1.212 53.237 52.037 -0.021 0.000 0.628 252 A CB -0.521 18.453 19.000 -0.043 0.000 0.816 252 A HN 0.454 nan 8.150 nan 0.000 0.444 253 M N -0.631 118.940 119.600 -0.048 0.000 2.132 253 M HA -0.040 4.444 4.480 0.006 0.000 0.263 253 M C 2.065 178.269 176.300 -0.159 0.000 1.065 253 M CA 1.252 56.473 55.300 -0.132 0.000 1.122 253 M CB -0.552 32.062 32.600 0.024 0.000 1.365 253 M HN 0.333 nan 8.290 nan 0.000 0.411 254 L N -0.058 121.084 121.223 -0.136 0.000 2.141 254 L HA -0.184 4.159 4.340 0.006 0.000 0.209 254 L C 2.451 179.321 176.870 0.000 0.000 1.094 254 L CA 1.211 55.988 54.840 -0.106 0.000 0.763 254 L CB -0.585 41.389 42.059 -0.142 0.000 0.908 254 L HN 0.264 nan 8.230 nan 0.000 0.437 255 K N -0.443 119.960 120.400 0.005 0.000 2.057 255 K HA -0.180 4.144 4.320 0.006 0.000 0.206 255 K C 2.092 178.716 176.600 0.041 0.000 1.050 255 K CA 1.465 57.767 56.287 0.026 0.000 0.935 255 K CB -0.227 32.289 32.500 0.027 0.000 0.715 255 K HN 0.122 nan 8.250 nan 0.000 0.439 256 F N 0.824 120.705 119.950 -0.116 0.000 2.102 256 F HA -0.188 4.342 4.527 0.005 0.000 0.298 256 F C 1.728 177.499 175.800 -0.049 0.000 1.105 256 F CA 1.364 59.278 58.000 -0.143 0.000 1.239 256 F CB -0.260 38.575 39.000 -0.274 0.000 0.991 256 F HN -0.120 nan 8.300 nan 0.000 0.474 257 F N 0.872 120.668 119.950 -0.257 0.000 2.293 257 F HA 0.058 4.589 4.527 0.006 0.000 0.300 257 F C 2.541 178.234 175.800 -0.179 0.000 1.086 257 F CA 0.684 58.475 58.000 -0.348 0.000 1.375 257 F CB -1.520 37.349 39.000 -0.217 0.000 1.045 257 F HN 0.117 nan 8.300 nan 0.000 0.516 258 A N -0.861 122.023 122.820 0.106 0.000 2.206 258 A HA -0.041 4.282 4.320 0.006 0.000 0.211 258 A C 2.186 179.761 177.584 -0.014 0.000 1.158 258 A CA 1.302 53.380 52.037 0.069 0.000 0.761 258 A CB -0.788 18.249 19.000 0.060 0.000 0.801 258 A HN 0.341 nan 8.150 nan 0.000 0.473 259 S N -0.803 114.846 115.700 -0.085 0.000 2.503 259 S HA 0.226 4.699 4.470 0.006 0.000 0.215 259 S C 0.650 175.182 174.600 -0.113 0.000 1.003 259 S CA 0.413 58.562 58.200 -0.086 0.000 0.910 259 S CB -0.890 62.272 63.200 -0.063 0.000 0.790 259 S HN 0.819 nan 8.310 nan 0.000 0.514 260 V N -1.180 118.627 119.914 -0.177 0.000 2.975 260 V HA 0.605 4.729 4.120 0.006 0.000 0.318 260 V C -0.291 175.756 176.094 -0.078 0.000 1.077 260 V CA -1.338 60.876 62.300 -0.144 0.000 1.000 260 V CB 1.265 32.946 31.823 -0.236 0.000 1.066 260 V HN 0.110 nan 8.190 nan 0.000 0.452 261 K N 1.318 121.685 120.400 -0.055 0.000 2.154 261 K HA 0.661 4.984 4.320 0.006 0.000 0.264 261 K C 0.507 177.081 176.600 -0.043 0.000 1.008 261 K CA 0.082 56.345 56.287 -0.040 0.000 0.937 261 K CB 1.650 34.132 32.500 -0.031 0.000 1.002 261 K HN 1.070 nan 8.250 nan 0.000 0.469 262 A N 0.000 122.796 122.820 -0.040 0.000 2.254 262 A HA 0.000 4.323 4.320 0.006 0.000 0.244 262 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 262 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486