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 1tui_1_B DATA FIRST_RESID 9 DATA SEQUENCE KPHVNVGTIG HVDHGKTTLT AALTYVAAAE NPNVEVKDYG DIDKAPEERA DATA SEQUENCE RGITINTAHV EYETAKRHYS HVDCPGHADY IKNMITGAAQ MDGAILVVSA DATA SEQUENCE ADGPMPQTRE HILLARQVGV PYIVVFMNKV DMVDDPELLD LVEMEVRDLL DATA SEQUENCE NQYEFPGDEV PVIRGSALLA LEEMHKNPKT KRGENEWVDK IWELLDAIDE DATA SEQUENCE YIPTPVRDVD KPFLMPVEDV FTITGRGTVA TGRIERGKVK VGDEVEIVGL DATA SEQUENCE APETRKTVVT GVEMHRKTLQ EGIAGDNVGL LLRGVSREEV ERGQVLAKPG DATA SEQUENCE SITPHTKFEA SVYILKKEEG GRHTGFFTGY RPQFYFRTTD VTGVVRLPQG DATA SEQUENCE VEMVMPGDNV TFTVELIKPV ALEEGLRFAI REGGRTVGAG VVTKILE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.650 176.600 0.083 0.000 0.988 9 K CA 0.000 56.315 56.287 0.047 0.000 0.838 9 K CB 0.000 32.520 32.500 0.034 0.000 1.064 10 P HA -0.107 nan 4.420 nan 0.000 0.266 10 P C -0.877 176.440 177.300 0.027 0.000 1.180 10 P CA 0.194 63.312 63.100 0.031 0.000 0.765 10 P CB 0.357 32.053 31.700 -0.006 0.000 0.806 11 H N 1.410 120.463 119.070 -0.027 0.000 2.488 11 H HA 0.551 5.107 4.556 0.000 0.000 0.322 11 H C -0.940 174.365 175.328 -0.039 0.000 1.078 11 H CA -0.632 55.393 56.048 -0.038 0.000 1.260 11 H CB 0.657 30.408 29.762 -0.019 0.000 1.425 11 H HN 0.086 nan 8.280 nan 0.000 0.471 12 V N 4.771 124.227 119.914 -0.763 0.000 2.735 12 V HA 0.309 4.429 4.120 0.000 0.000 0.310 12 V C -0.227 175.632 176.094 -0.391 0.000 1.061 12 V CA -1.218 60.836 62.300 -0.411 0.000 0.913 12 V CB 1.960 33.712 31.823 -0.118 0.000 1.005 12 V HN 0.803 nan 8.190 nan 0.000 0.428 13 N N 2.461 121.090 118.700 -0.119 0.000 2.437 13 N HA 0.651 5.391 4.740 0.000 0.000 0.259 13 N C -0.427 175.115 175.510 0.053 0.000 0.983 13 N CA -0.025 53.022 53.050 -0.006 0.000 0.937 13 N CB 2.106 40.619 38.487 0.043 0.000 1.122 13 N HN 0.764 nan 8.380 nan 0.000 0.499 14 V N -0.646 119.301 119.914 0.056 0.000 3.119 14 V HA 1.070 5.190 4.120 0.000 0.000 0.311 14 V C 0.184 176.192 176.094 -0.144 0.000 1.259 14 V CA -0.768 61.544 62.300 0.020 0.000 1.067 14 V CB 1.658 33.529 31.823 0.082 0.000 1.123 14 V HN 0.634 nan 8.190 nan 0.000 0.463 15 G N -0.247 108.402 108.800 -0.252 0.000 2.368 15 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 15 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 15 G C -0.777 173.966 174.900 -0.262 0.000 1.467 15 G CA 0.003 44.757 45.100 -0.576 0.000 0.804 15 G HN 1.483 nan 8.290 nan 0.000 0.535 16 T N -0.699 113.744 114.554 -0.185 0.000 2.882 16 T HA 0.724 5.074 4.350 0.000 0.000 0.287 16 T C 0.574 175.323 174.700 0.081 0.000 0.992 16 T CA -0.385 61.739 62.100 0.041 0.000 1.076 16 T CB 1.320 70.272 68.868 0.141 0.000 0.961 16 T HN 1.204 nan 8.240 nan 0.000 0.490 17 I N -1.733 118.824 120.570 -0.022 0.000 3.239 17 I HA 0.962 5.132 4.170 0.000 0.000 0.314 17 I C 0.113 176.184 176.117 -0.077 0.000 1.126 17 I CA -1.282 59.888 61.300 -0.217 0.000 0.973 17 I CB 1.829 39.714 38.000 -0.192 0.000 1.252 17 I HN 1.098 nan 8.210 nan 0.000 0.463 18 G N 0.540 109.357 108.800 0.027 0.000 2.347 18 G HA2 0.025 3.985 3.960 0.000 0.000 0.477 18 G HA3 0.025 3.985 3.960 0.000 0.000 0.477 18 G C -1.380 173.338 174.900 -0.303 0.000 1.349 18 G CA -0.746 44.300 45.100 -0.090 0.000 1.000 18 G HN 1.088 nan 8.290 nan 0.000 0.605 19 H N -0.648 118.145 119.070 -0.461 0.000 2.745 19 H HA 0.368 4.924 4.556 0.000 0.000 0.373 19 H C 0.925 175.942 175.328 -0.517 0.000 1.226 19 H CA 0.875 56.527 56.048 -0.661 0.000 1.435 19 H CB 1.012 30.139 29.762 -1.058 0.000 1.461 19 H HN 0.420 nan 8.280 nan 0.000 0.616 20 V N 2.743 122.253 119.914 -0.673 0.000 2.655 20 V HA -0.062 4.058 4.120 0.000 0.000 0.300 20 V C 1.074 177.171 176.094 0.005 0.000 1.044 20 V CA 0.848 63.019 62.300 -0.214 0.000 1.095 20 V CB 0.650 32.374 31.823 -0.164 0.000 0.952 20 V HN 1.057 nan 8.190 nan 0.000 0.485 21 D N -0.237 120.207 120.400 0.073 0.000 2.748 21 D HA -0.216 4.424 4.640 0.000 0.000 0.189 21 D C 1.126 177.579 176.300 0.254 0.000 0.982 21 D CA 1.629 55.722 54.000 0.156 0.000 1.017 21 D CB -1.133 39.753 40.800 0.144 0.000 1.076 21 D HN 0.939 nan 8.370 nan 0.000 0.446 22 H N -0.676 118.439 119.070 0.075 0.000 2.489 22 H HA 0.096 4.652 4.556 0.000 0.000 0.295 22 H C 1.812 177.180 175.328 0.066 0.000 1.082 22 H CA 0.877 56.960 56.048 0.058 0.000 1.295 22 H CB 0.133 29.929 29.762 0.057 0.000 1.380 22 H HN 0.378 nan 8.280 nan 0.000 0.548 23 G N 0.506 109.424 108.800 0.198 0.000 2.151 23 G HA2 -0.203 3.757 3.960 0.000 0.000 0.156 23 G HA3 -0.203 3.757 3.960 0.000 0.000 0.156 23 G C 0.822 175.806 174.900 0.140 0.000 1.017 23 G CA 0.102 45.290 45.100 0.147 0.000 0.686 23 G HN 0.314 nan 8.290 nan 0.000 0.503 24 K N -0.409 120.081 120.400 0.149 0.000 2.209 24 K HA -0.035 4.285 4.320 0.000 0.000 0.204 24 K C 2.367 179.053 176.600 0.143 0.000 1.048 24 K CA 1.647 58.017 56.287 0.138 0.000 0.940 24 K CB -0.072 32.514 32.500 0.144 0.000 0.729 24 K HN 0.374 nan 8.250 nan 0.000 0.451 25 T N 0.342 114.993 114.554 0.162 0.000 2.852 25 T HA -0.061 4.289 4.350 0.000 0.000 0.256 25 T C 1.957 176.783 174.700 0.210 0.000 1.038 25 T CA 1.221 63.419 62.100 0.163 0.000 1.141 25 T CB -0.181 68.749 68.868 0.102 0.000 0.869 25 T HN 0.171 nan 8.240 nan 0.000 0.439 26 T N 2.806 117.523 114.554 0.272 0.000 2.720 26 T HA -0.076 4.274 4.350 0.000 0.000 0.268 26 T C 1.853 176.548 174.700 -0.008 0.000 1.037 26 T CA 0.927 63.105 62.100 0.130 0.000 1.144 26 T CB -0.469 68.378 68.868 -0.034 0.000 0.864 26 T HN 0.096 nan 8.240 nan 0.000 0.444 27 L N 0.928 122.128 121.223 -0.038 0.000 2.191 27 L HA -0.039 4.301 4.340 0.000 0.000 0.212 27 L C 2.385 179.153 176.870 -0.170 0.000 1.103 27 L CA 1.699 56.428 54.840 -0.185 0.000 0.769 27 L CB -1.073 40.830 42.059 -0.259 0.000 0.908 27 L HN 0.160 nan 8.230 nan 0.000 0.438 28 T N -0.477 114.054 114.554 -0.039 0.000 2.777 28 T HA -0.074 4.276 4.350 0.000 0.000 0.266 28 T C 1.829 176.492 174.700 -0.063 0.000 1.040 28 T CA 1.203 63.273 62.100 -0.050 0.000 1.141 28 T CB -0.287 68.649 68.868 0.113 0.000 0.868 28 T HN 0.525 nan 8.240 nan 0.000 0.444 29 A N 0.871 123.697 122.820 0.009 0.000 2.066 29 A HA 0.322 4.642 4.320 0.000 0.000 0.218 29 A C 2.470 180.065 177.584 0.018 0.000 1.157 29 A CA 1.512 53.585 52.037 0.061 0.000 0.670 29 A CB -0.666 18.379 19.000 0.075 0.000 0.804 29 A HN 0.487 nan 8.150 nan 0.000 0.453 30 A N -0.084 122.673 122.820 -0.105 0.000 1.874 30 A HA 0.083 4.403 4.320 0.000 0.000 0.214 30 A C 2.062 179.532 177.584 -0.191 0.000 1.189 30 A CA 1.094 53.047 52.037 -0.141 0.000 0.615 30 A CB -0.544 18.336 19.000 -0.201 0.000 0.830 30 A HN 0.419 nan 8.150 nan 0.000 0.443 31 L N 0.355 121.368 121.223 -0.348 0.000 2.051 31 L HA -0.255 4.085 4.340 0.000 0.000 0.214 31 L C 3.082 179.698 176.870 -0.424 0.000 1.076 31 L CA 2.202 56.686 54.840 -0.593 0.000 0.758 31 L CB -1.201 40.280 42.059 -0.963 0.000 0.890 31 L HN 0.730 nan 8.230 nan 0.000 0.433 32 T N -2.998 111.474 114.554 -0.136 0.000 2.639 32 T HA -0.247 4.103 4.350 0.000 0.000 0.261 32 T C 1.814 176.532 174.700 0.031 0.000 1.053 32 T CA 1.220 63.338 62.100 0.029 0.000 1.158 32 T CB -0.864 68.080 68.868 0.127 0.000 0.863 32 T HN 0.146 nan 8.240 nan 0.000 0.413 33 Y N 1.426 121.687 120.300 -0.065 0.000 2.114 33 Y HA -0.073 4.477 4.550 0.000 0.000 0.282 33 Y C 2.938 178.804 175.900 -0.056 0.000 1.165 33 Y CA 0.872 58.950 58.100 -0.038 0.000 1.148 33 Y CB -1.067 37.391 38.460 -0.004 0.000 0.972 33 Y HN 0.073 nan 8.280 nan 0.000 0.504 34 V N -0.518 119.406 119.914 0.018 0.000 2.270 34 V HA -0.300 3.820 4.120 0.000 0.000 0.245 34 V C 2.399 178.407 176.094 -0.143 0.000 1.043 34 V CA 1.881 64.114 62.300 -0.111 0.000 1.014 34 V CB -1.210 30.377 31.823 -0.393 0.000 0.645 34 V HN 0.446 nan 8.190 nan 0.000 0.447 35 A N -0.599 122.050 122.820 -0.285 0.000 2.172 35 A HA 0.073 4.393 4.320 0.000 0.000 0.216 35 A C 2.289 179.935 177.584 0.104 0.000 1.154 35 A CA 1.501 53.454 52.037 -0.140 0.000 0.701 35 A CB -0.522 18.379 19.000 -0.166 0.000 0.789 35 A HN 0.570 nan 8.150 nan 0.000 0.465 36 A N 0.291 123.146 122.820 0.057 0.000 1.877 36 A HA 0.141 4.461 4.320 0.000 0.000 0.216 36 A C 2.515 180.161 177.584 0.102 0.000 1.186 36 A CA 1.964 54.035 52.037 0.056 0.000 0.620 36 A CB -1.144 17.836 19.000 -0.034 0.000 0.822 36 A HN 1.106 nan 8.150 nan 0.000 0.443 37 A N 0.117 123.022 122.820 0.142 0.000 1.881 37 A HA -0.289 4.031 4.320 0.000 0.000 0.219 37 A C 1.815 179.494 177.584 0.159 0.000 1.215 37 A CA 2.049 54.183 52.037 0.162 0.000 0.648 37 A CB -0.726 18.413 19.000 0.231 0.000 0.832 37 A HN 0.664 nan 8.150 nan 0.000 0.455 38 E N -0.469 119.875 120.200 0.241 0.000 2.489 38 E HA 0.030 4.380 4.350 0.000 0.000 0.193 38 E C -0.267 176.417 176.600 0.141 0.000 1.057 38 E CA 0.199 56.695 56.400 0.161 0.000 0.866 38 E CB 0.001 29.777 29.700 0.127 0.000 0.916 38 E HN 0.674 nan 8.360 nan 0.000 0.500 39 N N 0.945 119.730 118.700 0.143 0.000 2.588 39 N HA 0.053 4.793 4.740 0.000 0.000 0.298 39 N C -2.220 173.339 175.510 0.082 0.000 1.718 39 N CA -0.830 52.285 53.050 0.108 0.000 0.888 39 N CB 1.027 39.589 38.487 0.124 0.000 1.389 39 N HN -0.015 nan 8.380 nan 0.000 0.491 40 P HA -0.357 nan 4.420 nan 0.000 0.236 40 P C 0.782 178.102 177.300 0.033 0.000 1.114 40 P CA 1.757 64.879 63.100 0.037 0.000 0.951 40 P CB 0.015 31.735 31.700 0.034 0.000 0.727 41 N N 0.018 118.748 118.700 0.051 0.000 2.006 41 N HA -0.086 4.654 4.740 0.000 0.000 0.196 41 N C 0.623 176.162 175.510 0.048 0.000 1.057 41 N CA 0.776 53.857 53.050 0.052 0.000 0.853 41 N CB -1.145 37.393 38.487 0.086 0.000 1.051 41 N HN 0.016 nan 8.380 nan 0.000 0.423 42 V N 3.049 123.008 119.914 0.076 0.000 3.121 42 V HA -0.217 3.903 4.120 0.000 0.000 0.277 42 V C 0.015 176.123 176.094 0.023 0.000 1.474 42 V CA 1.081 63.427 62.300 0.078 0.000 1.468 42 V CB -0.684 31.197 31.823 0.097 0.000 0.819 42 V HN 0.324 nan 8.190 nan 0.000 0.450 43 E N 4.815 125.031 120.200 0.025 0.000 2.130 43 E HA 0.437 4.787 4.350 0.000 0.000 0.284 43 E C -0.353 176.221 176.600 -0.043 0.000 1.018 43 E CA -0.744 55.647 56.400 -0.016 0.000 0.817 43 E CB 1.627 31.326 29.700 -0.001 0.000 1.078 43 E HN 0.429 nan 8.360 nan 0.000 0.396 44 V N 4.287 124.104 119.914 -0.162 0.000 2.637 44 V HA 0.064 4.184 4.120 0.000 0.000 0.296 44 V C 0.030 176.049 176.094 -0.125 0.000 1.046 44 V CA 0.199 62.299 62.300 -0.333 0.000 1.066 44 V CB 0.671 31.962 31.823 -0.887 0.000 0.968 44 V HN 0.601 nan 8.190 nan 0.000 0.483 45 K N 3.636 124.115 120.400 0.131 0.000 2.435 45 K HA 0.552 4.872 4.320 0.000 0.000 0.251 45 K C -1.251 175.621 176.600 0.454 0.000 0.954 45 K CA -0.818 55.610 56.287 0.235 0.000 0.820 45 K CB 2.155 34.753 32.500 0.163 0.000 1.292 45 K HN 0.596 nan 8.250 nan 0.000 0.436 46 D N 0.029 120.625 120.400 0.326 0.000 2.440 46 D HA 0.103 4.743 4.640 0.000 0.000 0.258 46 D C 1.175 177.586 176.300 0.185 0.000 1.092 46 D CA -0.597 53.561 54.000 0.263 0.000 1.016 46 D CB 0.232 41.188 40.800 0.260 0.000 1.141 46 D HN 0.403 nan 8.370 nan 0.000 0.552 47 Y N 1.297 121.612 120.300 0.025 0.000 1.977 47 Y HA -0.264 4.286 4.550 0.000 0.000 0.264 47 Y C 2.356 178.269 175.900 0.021 0.000 1.167 47 Y CA 2.704 60.806 58.100 0.003 0.000 1.102 47 Y CB -0.913 37.527 38.460 -0.035 0.000 0.948 47 Y HN 0.488 nan 8.280 nan 0.000 0.489 48 G N -0.071 108.740 108.800 0.018 0.000 2.556 48 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 48 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 48 G C 1.333 176.187 174.900 -0.077 0.000 1.156 48 G CA 1.455 46.516 45.100 -0.066 0.000 0.766 48 G HN 0.572 nan 8.290 nan 0.000 0.583 49 D N 1.091 121.486 120.400 -0.008 0.000 2.084 49 D HA -0.112 4.528 4.640 0.000 0.000 0.194 49 D C 2.630 178.911 176.300 -0.032 0.000 0.990 49 D CA 0.933 54.933 54.000 -0.001 0.000 0.826 49 D CB -0.484 40.342 40.800 0.043 0.000 0.971 49 D HN 0.405 nan 8.370 nan 0.000 0.453 50 I N 1.135 121.685 120.570 -0.033 0.000 2.361 50 I HA -0.206 3.964 4.170 0.000 0.000 0.251 50 I C 2.057 178.101 176.117 -0.122 0.000 1.133 50 I CA 1.141 62.415 61.300 -0.043 0.000 1.413 50 I CB -0.634 37.363 38.000 -0.006 0.000 1.073 50 I HN -0.103 nan 8.210 nan 0.000 0.424 51 D N 1.712 121.969 120.400 -0.239 0.000 2.218 51 D HA -0.147 4.493 4.640 0.000 0.000 0.204 51 D C 0.682 176.879 176.300 -0.172 0.000 0.976 51 D CA 1.160 54.973 54.000 -0.312 0.000 0.853 51 D CB 0.045 40.502 40.800 -0.571 0.000 0.939 51 D HN 0.234 nan 8.370 nan 0.000 0.481 52 K N 0.386 120.715 120.400 -0.118 0.000 2.360 52 K HA 0.530 4.850 4.320 0.000 0.000 0.235 52 K C -0.596 175.967 176.600 -0.061 0.000 1.077 52 K CA -0.531 55.709 56.287 -0.079 0.000 1.035 52 K CB 1.616 34.081 32.500 -0.058 0.000 1.623 52 K HN 0.014 nan 8.250 nan 0.000 0.462 53 A N 3.276 126.053 122.820 -0.072 0.000 2.386 53 A HA 0.382 4.702 4.320 0.000 0.000 0.248 53 A C -2.169 175.385 177.584 -0.051 0.000 1.082 53 A CA -0.987 51.009 52.037 -0.069 0.000 0.789 53 A CB 0.027 18.963 19.000 -0.107 0.000 1.025 53 A HN 0.328 nan 8.150 nan 0.000 0.490 54 P HA 0.352 nan 4.420 nan 0.000 0.279 54 P C -0.476 176.803 177.300 -0.034 0.000 1.276 54 P CA -0.555 62.531 63.100 -0.023 0.000 0.801 54 P CB 0.601 32.301 31.700 0.001 0.000 1.127 55 E N 0.058 120.242 120.200 -0.028 0.000 2.312 55 E HA 0.390 4.740 4.350 0.000 0.000 0.259 55 E C -0.424 176.162 176.600 -0.023 0.000 1.122 55 E CA -0.495 55.884 56.400 -0.035 0.000 0.922 55 E CB 0.666 30.348 29.700 -0.030 0.000 1.109 55 E HN 0.380 nan 8.360 nan 0.000 0.442 56 E N 0.477 120.659 120.200 -0.030 0.000 2.304 56 E HA 0.232 4.582 4.350 0.000 0.000 0.277 56 E C -1.159 175.426 176.600 -0.025 0.000 0.898 56 E CA -0.619 55.771 56.400 -0.017 0.000 0.764 56 E CB 1.848 31.543 29.700 -0.008 0.000 1.216 56 E HN 0.221 nan 8.360 nan 0.000 0.419 57 R N 1.394 121.883 120.500 -0.018 0.000 2.229 57 R HA 0.615 4.955 4.340 0.000 0.000 0.332 57 R C -0.872 175.418 176.300 -0.017 0.000 0.989 57 R CA -0.503 55.586 56.100 -0.018 0.000 0.842 57 R CB 1.495 31.787 30.300 -0.014 0.000 1.119 57 R HN 0.373 nan 8.270 nan 0.000 0.456 58 A N 2.852 125.659 122.820 -0.022 0.000 2.375 58 A HA 0.368 4.688 4.320 0.000 0.000 0.291 58 A C 0.561 178.136 177.584 -0.016 0.000 1.160 58 A CA -0.692 51.333 52.037 -0.021 0.000 0.747 58 A CB 0.794 19.773 19.000 -0.034 0.000 1.170 58 A HN 0.913 nan 8.150 nan 0.000 0.458 59 R N 1.649 122.143 120.500 -0.009 0.000 3.953 59 R HA -0.237 4.103 4.340 0.000 0.000 0.340 59 R C 1.123 177.422 176.300 -0.003 0.000 1.195 59 R CA 2.073 58.170 56.100 -0.005 0.000 0.929 59 R CB -1.542 28.755 30.300 -0.005 0.000 1.402 59 R HN 2.672 nan 8.270 nan 0.000 0.540 60 G N -1.440 107.357 108.800 -0.004 0.000 2.213 60 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 60 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 60 G C 0.244 175.152 174.900 0.012 0.000 0.992 60 G CA 0.091 45.191 45.100 -0.001 0.000 0.632 60 G HN 0.327 nan 8.290 nan 0.000 0.511 61 I N 2.123 122.702 120.570 0.016 0.000 2.499 61 I HA 0.462 4.632 4.170 0.000 0.000 0.296 61 I C 0.273 176.381 176.117 -0.016 0.000 0.992 61 I CA -0.521 60.791 61.300 0.019 0.000 1.297 61 I CB 1.559 39.574 38.000 0.024 0.000 1.410 61 I HN 0.021 nan 8.210 nan 0.000 0.507 62 T N 6.345 120.886 114.554 -0.021 0.000 2.767 62 T HA 0.633 4.983 4.350 0.000 0.000 0.284 62 T C -0.132 174.524 174.700 -0.073 0.000 0.973 62 T CA -0.394 61.682 62.100 -0.039 0.000 0.996 62 T CB 0.963 69.815 68.868 -0.027 0.000 0.927 62 T HN 0.312 nan 8.240 nan 0.000 0.456 63 I N 2.900 123.417 120.570 -0.089 0.000 2.439 63 I HA 0.313 4.483 4.170 0.000 0.000 0.285 63 I C -0.277 175.766 176.117 -0.124 0.000 1.021 63 I CA -1.069 60.152 61.300 -0.132 0.000 1.091 63 I CB 1.519 39.420 38.000 -0.165 0.000 1.242 63 I HN 0.487 nan 8.210 nan 0.000 0.439 64 N N 4.934 123.555 118.700 -0.132 0.000 2.452 64 N HA 0.256 4.996 4.740 0.000 0.000 0.266 64 N C -0.508 174.892 175.510 -0.183 0.000 1.175 64 N CA 0.333 53.308 53.050 -0.124 0.000 0.945 64 N CB 1.368 39.790 38.487 -0.109 0.000 1.063 64 N HN 0.578 nan 8.380 nan 0.000 0.472 65 T N 0.581 115.032 114.554 -0.171 0.000 2.952 65 T HA 0.591 4.941 4.350 0.000 0.000 0.305 65 T C -0.733 173.804 174.700 -0.273 0.000 1.064 65 T CA -0.660 61.279 62.100 -0.267 0.000 1.008 65 T CB 1.908 70.617 68.868 -0.266 0.000 1.078 65 T HN 0.510 nan 8.240 nan 0.000 0.459 66 A N 2.882 125.488 122.820 -0.356 0.000 2.355 66 A HA 0.810 5.130 4.320 0.000 0.000 0.317 66 A C -0.886 176.491 177.584 -0.345 0.000 1.094 66 A CA -0.728 51.166 52.037 -0.238 0.000 0.764 66 A CB 0.913 19.850 19.000 -0.105 0.000 1.230 66 A HN 0.892 nan 8.150 nan 0.000 0.448 67 H N 0.185 119.271 119.070 0.026 0.000 2.679 67 H HA 0.776 5.332 4.556 0.000 0.000 0.367 67 H C -1.287 174.092 175.328 0.085 0.000 1.162 67 H CA -0.649 55.432 56.048 0.055 0.000 1.181 67 H CB 2.136 31.914 29.762 0.028 0.000 1.693 67 H HN 0.452 nan 8.280 nan 0.000 0.538 68 V N 1.673 121.745 119.914 0.262 0.000 3.077 68 V HA 0.133 4.253 4.120 0.000 0.000 0.299 68 V C -1.020 175.160 176.094 0.142 0.000 1.276 68 V CA -0.730 61.685 62.300 0.192 0.000 0.993 68 V CB 3.044 34.989 31.823 0.204 0.000 1.076 68 V HN 0.725 nan 8.190 nan 0.000 0.434 69 E N 2.997 123.258 120.200 0.102 0.000 2.222 69 E HA 0.636 4.986 4.350 0.000 0.000 0.267 69 E C -1.922 174.731 176.600 0.088 0.000 0.884 69 E CA -0.321 56.101 56.400 0.038 0.000 0.764 69 E CB 2.726 32.468 29.700 0.071 0.000 1.169 69 E HN 0.646 nan 8.360 nan 0.000 0.413 70 Y N -1.041 119.368 120.300 0.183 0.000 2.655 70 Y HA 0.639 5.189 4.550 0.000 0.000 0.336 70 Y C -0.720 175.312 175.900 0.219 0.000 1.154 70 Y CA -1.219 56.969 58.100 0.147 0.000 1.055 70 Y CB 1.422 39.915 38.460 0.055 0.000 1.295 70 Y HN 0.310 nan 8.280 nan 0.000 0.465 71 E N 0.729 121.149 120.200 0.367 0.000 2.292 71 E HA 0.602 4.952 4.350 0.000 0.000 0.272 71 E C -1.239 175.496 176.600 0.225 0.000 0.881 71 E CA -0.794 55.708 56.400 0.170 0.000 0.754 71 E CB 2.359 32.084 29.700 0.041 0.000 1.201 71 E HN 0.896 nan 8.360 nan 0.000 0.425 72 T N -0.437 114.226 114.554 0.182 0.000 2.841 72 T HA 0.606 4.956 4.350 0.000 0.000 0.276 72 T C 1.183 175.943 174.700 0.099 0.000 1.003 72 T CA -0.066 62.177 62.100 0.239 0.000 0.995 72 T CB 1.222 70.289 68.868 0.332 0.000 1.260 72 T HN 0.416 nan 8.240 nan 0.000 0.581 73 A N 0.557 123.450 122.820 0.121 0.000 1.865 73 A HA -0.092 4.228 4.320 0.000 0.000 0.217 73 A C 2.271 179.860 177.584 0.008 0.000 1.191 73 A CA 2.203 54.270 52.037 0.050 0.000 0.623 73 A CB -1.076 17.959 19.000 0.057 0.000 0.826 73 A HN 0.936 nan 8.150 nan 0.000 0.444 74 K N -0.915 119.507 120.400 0.037 0.000 2.057 74 K HA -0.117 4.203 4.320 0.000 0.000 0.206 74 K C 0.441 176.982 176.600 -0.098 0.000 1.050 74 K CA 1.152 57.437 56.287 -0.002 0.000 0.935 74 K CB 0.029 32.557 32.500 0.046 0.000 0.715 74 K HN 0.569 nan 8.250 nan 0.000 0.439 75 R N -2.034 118.357 120.500 -0.181 0.000 2.844 75 R HA 0.319 4.659 4.340 0.000 0.000 0.264 75 R C -1.200 174.790 176.300 -0.517 0.000 1.077 75 R CA -0.840 55.022 56.100 -0.397 0.000 0.953 75 R CB 0.760 30.689 30.300 -0.618 0.000 1.272 75 R HN 0.046 nan 8.270 nan 0.000 0.447 76 H N -0.096 118.753 119.070 -0.368 0.000 2.551 76 H HA 0.399 4.955 4.556 0.000 0.000 0.321 76 H C -1.249 173.810 175.328 -0.448 0.000 1.028 76 H CA -0.349 55.572 56.048 -0.211 0.000 1.215 76 H CB 0.918 30.701 29.762 0.036 0.000 1.414 76 H HN 0.302 nan 8.280 nan 0.000 0.480 77 Y N 1.443 121.704 120.300 -0.065 0.000 2.341 77 Y HA 0.304 4.854 4.550 0.000 0.000 0.338 77 Y C -0.079 175.652 175.900 -0.282 0.000 0.965 77 Y CA -0.958 56.960 58.100 -0.303 0.000 1.108 77 Y CB 1.781 39.949 38.460 -0.487 0.000 1.180 77 Y HN 0.522 nan 8.280 nan 0.000 0.458 78 S N 1.768 117.468 115.700 0.001 0.000 2.451 78 S HA 0.538 5.008 4.470 0.000 0.000 0.301 78 S C -1.234 173.435 174.600 0.114 0.000 1.116 78 S CA -0.783 57.487 58.200 0.117 0.000 1.093 78 S CB 1.150 64.518 63.200 0.280 0.000 1.017 78 S HN 0.813 nan 8.310 nan 0.000 0.482 79 H N 1.517 120.588 119.070 0.002 0.000 2.658 79 H HA 0.640 5.196 4.556 0.000 0.000 0.337 79 H C -0.820 174.546 175.328 0.062 0.000 1.009 79 H CA -0.850 55.212 56.048 0.025 0.000 1.231 79 H CB 1.112 30.877 29.762 0.005 0.000 1.508 79 H HN 0.624 nan 8.280 nan 0.000 0.517 80 V N 3.095 122.888 119.914 -0.200 0.000 2.863 80 V HA 0.415 4.535 4.120 0.000 0.000 0.307 80 V C -0.165 175.763 176.094 -0.276 0.000 1.061 80 V CA -0.696 61.460 62.300 -0.241 0.000 1.024 80 V CB 1.601 33.264 31.823 -0.266 0.000 1.049 80 V HN 0.943 nan 8.190 nan 0.000 0.471 81 D N 0.452 120.726 120.400 -0.210 0.000 2.861 81 D HA 0.535 5.175 4.640 0.000 0.000 0.216 81 D C -1.043 175.127 176.300 -0.216 0.000 1.323 81 D CA -0.189 53.752 54.000 -0.099 0.000 0.917 81 D CB 1.292 42.136 40.800 0.073 0.000 1.582 81 D HN 0.895 nan 8.370 nan 0.000 0.576 82 C N 4.047 123.131 119.300 -0.359 0.000 2.454 82 C HA 0.636 5.096 4.460 0.000 0.000 0.336 82 C C -1.324 173.603 174.990 -0.105 0.000 1.189 82 C CA -1.398 57.376 59.018 -0.407 0.000 1.877 82 C CB 1.378 28.701 27.740 -0.696 0.000 2.348 82 C HN 0.544 nan 8.230 nan 0.000 0.508 83 P HA 0.140 nan 4.420 nan 0.000 0.218 83 P C 0.615 177.955 177.300 0.067 0.000 1.152 83 P CA 1.251 64.352 63.100 0.001 0.000 0.826 83 P CB 0.168 31.839 31.700 -0.049 0.000 0.790 84 G N -2.252 106.578 108.800 0.050 0.000 2.498 84 G HA2 0.242 4.202 3.960 0.000 0.000 0.312 84 G HA3 0.242 4.202 3.960 0.000 0.000 0.312 84 G C -0.132 174.897 174.900 0.214 0.000 1.230 84 G CA -0.195 44.965 45.100 0.101 0.000 0.968 84 G HN -0.041 nan 8.290 nan 0.000 0.481 85 H N 1.354 120.487 119.070 0.105 0.000 2.387 85 H HA -0.085 4.471 4.556 0.000 0.000 0.299 85 H C 2.490 177.885 175.328 0.111 0.000 1.099 85 H CA 2.598 58.736 56.048 0.150 0.000 1.315 85 H CB -0.000 29.764 29.762 0.004 0.000 1.380 85 H HN 0.486 nan 8.280 nan 0.000 0.513 86 A N 0.752 123.491 122.820 -0.135 0.000 1.865 86 A HA -0.215 4.105 4.320 0.000 0.000 0.217 86 A C 2.219 179.648 177.584 -0.259 0.000 1.191 86 A CA 1.838 53.735 52.037 -0.233 0.000 0.623 86 A CB -0.676 18.242 19.000 -0.136 0.000 0.826 86 A HN 0.555 nan 8.150 nan 0.000 0.444 87 D N -0.950 119.333 120.400 -0.195 0.000 2.154 87 D HA -0.231 4.409 4.640 0.000 0.000 0.190 87 D C 1.745 177.830 176.300 -0.359 0.000 1.003 87 D CA 1.971 55.805 54.000 -0.278 0.000 0.849 87 D CB -0.609 40.017 40.800 -0.290 0.000 0.942 87 D HN 0.643 nan 8.370 nan 0.000 0.446 88 Y N 1.073 121.224 120.300 -0.249 0.000 2.165 88 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 88 Y C 2.587 178.286 175.900 -0.335 0.000 1.155 88 Y CA 0.560 58.468 58.100 -0.320 0.000 1.164 88 Y CB -0.308 37.863 38.460 -0.481 0.000 0.978 88 Y HN 0.001 nan 8.280 nan 0.000 0.513 89 I N 0.378 120.811 120.570 -0.227 0.000 2.099 89 I HA -0.332 3.838 4.170 0.000 0.000 0.239 89 I C 2.113 178.053 176.117 -0.294 0.000 1.066 89 I CA 1.749 62.893 61.300 -0.260 0.000 1.324 89 I CB -1.132 36.661 38.000 -0.345 0.000 1.037 89 I HN 0.288 nan 8.210 nan 0.000 0.401 90 K N 0.704 120.854 120.400 -0.417 0.000 1.978 90 K HA -0.222 4.098 4.320 0.000 0.000 0.214 90 K C 2.029 178.468 176.600 -0.268 0.000 1.049 90 K CA 1.613 57.632 56.287 -0.447 0.000 0.939 90 K CB -0.501 31.713 32.500 -0.477 0.000 0.721 90 K HN 0.338 nan 8.250 nan 0.000 0.441 91 N N 1.217 119.764 118.700 -0.255 0.000 2.023 91 N HA -0.231 4.509 4.740 0.000 0.000 0.200 91 N C 1.850 177.270 175.510 -0.149 0.000 1.048 91 N CA 2.084 55.010 53.050 -0.206 0.000 0.872 91 N CB -0.130 38.193 38.487 -0.274 0.000 1.070 91 N HN 0.174 nan 8.380 nan 0.000 0.441 92 M N 0.133 119.649 119.600 -0.140 0.000 2.195 92 M HA -0.188 4.292 4.480 0.000 0.000 0.260 92 M C 2.169 178.423 176.300 -0.076 0.000 1.066 92 M CA 1.322 56.570 55.300 -0.087 0.000 1.089 92 M CB -0.342 32.215 32.600 -0.072 0.000 1.377 92 M HN 0.260 nan 8.290 nan 0.000 0.411 93 I N -0.326 120.182 120.570 -0.102 0.000 2.429 93 I HA -0.173 3.997 4.170 0.000 0.000 0.247 93 I C 2.527 178.588 176.117 -0.093 0.000 1.099 93 I CA 1.472 62.718 61.300 -0.090 0.000 1.422 93 I CB -0.227 37.720 38.000 -0.088 0.000 1.112 93 I HN 0.349 nan 8.210 nan 0.000 0.430 94 T N -1.368 113.128 114.554 -0.097 0.000 3.118 94 T HA 0.086 4.436 4.350 0.000 0.000 0.260 94 T C 1.500 176.164 174.700 -0.060 0.000 1.139 94 T CA 0.456 62.509 62.100 -0.078 0.000 1.085 94 T CB -0.364 68.462 68.868 -0.069 0.000 0.934 94 T HN 0.508 nan 8.240 nan 0.000 0.518 95 G N 1.179 109.943 108.800 -0.060 0.000 2.338 95 G HA2 -0.089 3.871 3.960 0.000 0.000 0.296 95 G HA3 -0.089 3.871 3.960 0.000 0.000 0.296 95 G C 1.001 175.885 174.900 -0.026 0.000 1.040 95 G CA 0.215 45.294 45.100 -0.035 0.000 1.004 95 G HN 0.967 nan 8.290 nan 0.000 0.509 96 A N -0.387 122.409 122.820 -0.040 0.000 1.869 96 A HA 0.356 4.676 4.320 0.000 0.000 0.218 96 A C 1.830 179.418 177.584 0.008 0.000 1.203 96 A CA 2.329 54.353 52.037 -0.022 0.000 0.638 96 A CB -0.231 18.746 19.000 -0.039 0.000 0.831 96 A HN 2.339 nan 8.150 nan 0.000 0.450 97 A N -0.367 122.460 122.820 0.012 0.000 2.318 97 A HA 0.586 4.906 4.320 0.000 0.000 0.317 97 A C -0.528 177.067 177.584 0.019 0.000 1.159 97 A CA -0.581 51.482 52.037 0.043 0.000 0.799 97 A CB 0.715 19.772 19.000 0.096 0.000 1.194 97 A HN 0.435 nan 8.150 nan 0.000 0.479 98 Q N 2.875 122.694 119.800 0.032 0.000 2.303 98 Q HA 0.323 4.663 4.340 0.000 0.000 0.257 98 Q C -0.525 175.498 176.000 0.038 0.000 0.941 98 Q CA -0.073 55.748 55.803 0.030 0.000 0.931 98 Q CB 1.474 30.234 28.738 0.036 0.000 1.215 98 Q HN 0.765 nan 8.270 nan 0.000 0.437 99 M N 2.464 122.083 119.600 0.031 0.000 2.219 99 M HA 0.032 4.512 4.480 0.000 0.000 0.353 99 M C 0.400 176.738 176.300 0.064 0.000 1.304 99 M CA 0.247 55.570 55.300 0.039 0.000 1.115 99 M CB 0.454 33.070 32.600 0.027 0.000 1.664 99 M HN 0.477 nan 8.290 nan 0.000 0.459 100 D N 1.718 122.163 120.400 0.074 0.000 2.301 100 D HA 0.190 4.830 4.640 0.000 0.000 0.206 100 D C 0.768 177.144 176.300 0.127 0.000 0.979 100 D CA 0.670 54.727 54.000 0.095 0.000 0.874 100 D CB 0.807 41.659 40.800 0.087 0.000 0.968 100 D HN 0.823 nan 8.370 nan 0.000 0.510 101 G N -0.452 108.420 108.800 0.120 0.000 2.646 101 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 101 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 101 G C -1.836 173.114 174.900 0.084 0.000 1.445 101 G CA -0.154 45.033 45.100 0.145 0.000 0.814 101 G HN 0.151 nan 8.290 nan 0.000 0.495 102 A N -0.142 122.712 122.820 0.056 0.000 2.454 102 A HA 0.839 5.159 4.320 0.000 0.000 0.302 102 A C -0.927 176.665 177.584 0.014 0.000 1.079 102 A CA -0.664 51.379 52.037 0.010 0.000 0.731 102 A CB 1.317 20.299 19.000 -0.030 0.000 1.299 102 A HN 0.753 nan 8.150 nan 0.000 0.413 103 I N 1.991 122.576 120.570 0.025 0.000 2.330 103 I HA 0.231 4.401 4.170 0.000 0.000 0.286 103 I C -0.701 175.439 176.117 0.039 0.000 1.025 103 I CA -0.548 60.782 61.300 0.049 0.000 1.197 103 I CB 1.345 39.399 38.000 0.090 0.000 1.358 103 I HN 0.515 nan 8.210 nan 0.000 0.467 104 L N 9.179 130.411 121.223 0.015 0.000 2.278 104 L HA 0.380 4.720 4.340 0.000 0.000 0.287 104 L C -0.290 176.626 176.870 0.077 0.000 1.072 104 L CA -0.021 54.828 54.840 0.015 0.000 0.819 104 L CB 0.943 42.976 42.059 -0.044 0.000 1.176 104 L HN 0.278 nan 8.230 nan 0.000 0.435 105 V N 6.014 125.993 119.914 0.108 0.000 2.439 105 V HA 0.571 4.691 4.120 0.000 0.000 0.282 105 V C -0.130 176.070 176.094 0.177 0.000 1.039 105 V CA -0.654 61.748 62.300 0.170 0.000 0.913 105 V CB 1.435 33.375 31.823 0.194 0.000 0.983 105 V HN 0.513 nan 8.190 nan 0.000 0.460 106 V N 2.974 122.953 119.914 0.108 0.000 2.638 106 V HA 0.402 4.522 4.120 0.000 0.000 0.306 106 V C 0.158 176.092 176.094 -0.267 0.000 1.052 106 V CA -0.516 61.804 62.300 0.032 0.000 0.885 106 V CB 2.097 33.918 31.823 -0.004 0.000 0.999 106 V HN 0.876 nan 8.190 nan 0.000 0.424 107 S N 2.990 118.196 115.700 -0.823 0.000 2.488 107 S HA 0.387 4.857 4.470 0.000 0.000 0.278 107 S C 1.405 175.799 174.600 -0.342 0.000 1.259 107 S CA 0.156 57.990 58.200 -0.610 0.000 1.061 107 S CB 1.129 63.834 63.200 -0.826 0.000 0.910 107 S HN 1.088 nan 8.310 nan 0.000 0.491 108 A N 5.212 127.897 122.820 -0.224 0.000 1.972 108 A HA 0.066 4.386 4.320 0.000 0.000 0.219 108 A C 2.286 179.789 177.584 -0.135 0.000 1.169 108 A CA 1.720 53.663 52.037 -0.157 0.000 0.635 108 A CB -1.022 17.900 19.000 -0.131 0.000 0.810 108 A HN 1.137 nan 8.150 nan 0.000 0.446 109 A N -0.706 122.028 122.820 -0.144 0.000 1.968 109 A HA -0.042 4.278 4.320 0.000 0.000 0.217 109 A C 1.546 179.066 177.584 -0.106 0.000 1.169 109 A CA 1.789 53.761 52.037 -0.108 0.000 0.638 109 A CB -0.185 18.759 19.000 -0.094 0.000 0.812 109 A HN 0.421 nan 8.150 nan 0.000 0.446 110 D N -2.274 118.037 120.400 -0.147 0.000 2.454 110 D HA 0.376 5.016 4.640 0.000 0.000 0.219 110 D C 1.090 177.333 176.300 -0.095 0.000 1.081 110 D CA 1.235 55.170 54.000 -0.109 0.000 0.867 110 D CB 0.509 41.259 40.800 -0.083 0.000 1.054 110 D HN 0.617 nan 8.370 nan 0.000 0.500 111 G N 1.567 110.294 108.800 -0.122 0.000 2.796 111 G HA2 -0.161 3.799 3.960 0.000 0.000 0.571 111 G HA3 -0.161 3.799 3.960 0.000 0.000 0.571 111 G C -2.636 172.250 174.900 -0.024 0.000 1.370 111 G CA -0.859 44.196 45.100 -0.074 0.000 0.856 111 G HN -0.012 nan 8.290 nan 0.000 0.538 112 P HA 0.375 nan 4.420 nan 0.000 0.269 112 P C -0.036 177.255 177.300 -0.016 0.000 1.215 112 P CA 0.312 63.432 63.100 0.032 0.000 0.780 112 P CB 0.634 32.342 31.700 0.012 0.000 0.898 113 M N 1.891 121.456 119.600 -0.058 0.000 2.744 113 M HA 0.300 4.780 4.480 0.000 0.000 0.283 113 M C -1.872 174.370 176.300 -0.097 0.000 1.275 113 M CA -2.370 52.807 55.300 -0.204 0.000 0.796 113 M CB 0.940 33.144 32.600 -0.661 0.000 1.739 113 M HN -0.015 nan 8.290 nan 0.000 0.454 114 P HA -0.135 nan 4.420 nan 0.000 0.214 114 P C 1.114 178.347 177.300 -0.112 0.000 1.163 114 P CA 1.910 64.986 63.100 -0.041 0.000 0.889 114 P CB 0.068 31.758 31.700 -0.016 0.000 0.790 115 Q N -1.333 118.382 119.800 -0.142 0.000 2.170 115 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 115 Q C 2.059 177.648 176.000 -0.685 0.000 0.976 115 Q CA 1.769 57.136 55.803 -0.727 0.000 0.858 115 Q CB -1.007 26.963 28.738 -1.279 0.000 0.907 115 Q HN 0.279 nan 8.270 nan 0.000 0.433 116 T N 0.887 115.250 114.554 -0.319 0.000 2.607 116 T HA -0.256 4.094 4.350 0.000 0.000 0.267 116 T C 1.690 176.305 174.700 -0.141 0.000 1.049 116 T CA 1.682 63.658 62.100 -0.206 0.000 1.162 116 T CB -0.280 68.555 68.868 -0.056 0.000 0.863 116 T HN 0.326 nan 8.240 nan 0.000 0.424 117 R N 0.998 121.446 120.500 -0.086 0.000 2.120 117 R HA -0.115 4.225 4.340 0.000 0.000 0.234 117 R C 2.277 178.510 176.300 -0.111 0.000 1.123 117 R CA 1.549 57.630 56.100 -0.032 0.000 0.975 117 R CB -0.095 30.222 30.300 0.029 0.000 0.866 117 R HN 0.543 nan 8.270 nan 0.000 0.446 118 E N -0.651 119.477 120.200 -0.120 0.000 2.028 118 E HA -0.190 4.160 4.350 0.000 0.000 0.191 118 E C 1.935 178.578 176.600 0.071 0.000 0.988 118 E CA 1.449 57.832 56.400 -0.029 0.000 0.799 118 E CB -0.271 29.477 29.700 0.081 0.000 0.755 118 E HN 0.639 nan 8.360 nan 0.000 0.447 119 H N 0.564 119.591 119.070 -0.070 0.000 2.390 119 H HA -0.151 4.405 4.556 0.000 0.000 0.298 119 H C 2.315 177.584 175.328 -0.098 0.000 1.106 119 H CA 0.875 56.873 56.048 -0.084 0.000 1.297 119 H CB -0.081 29.591 29.762 -0.149 0.000 1.375 119 H HN 0.163 nan 8.280 nan 0.000 0.509 120 I N 0.409 120.981 120.570 0.004 0.000 2.179 120 I HA -0.263 3.907 4.170 0.000 0.000 0.242 120 I C 2.560 178.637 176.117 -0.066 0.000 1.088 120 I CA 0.826 62.112 61.300 -0.023 0.000 1.357 120 I CB -0.216 37.782 38.000 -0.003 0.000 1.051 120 I HN 0.199 nan 8.210 nan 0.000 0.409 121 L N 0.928 121.916 121.223 -0.391 0.000 2.012 121 L HA -0.205 4.135 4.340 0.000 0.000 0.210 121 L C 2.346 179.155 176.870 -0.102 0.000 1.073 121 L CA 1.824 56.377 54.840 -0.478 0.000 0.748 121 L CB -0.543 41.153 42.059 -0.605 0.000 0.891 121 L HN 0.103 nan 8.230 nan 0.000 0.431 122 L N -0.601 120.601 121.223 -0.035 0.000 1.989 122 L HA -0.227 4.113 4.340 0.000 0.000 0.211 122 L C 2.719 179.619 176.870 0.050 0.000 1.071 122 L CA 1.446 56.291 54.840 0.010 0.000 0.749 122 L CB -0.950 41.114 42.059 0.008 0.000 0.890 122 L HN 0.404 nan 8.230 nan 0.000 0.431 123 A N 0.189 123.055 122.820 0.077 0.000 1.927 123 A HA -0.329 3.991 4.320 0.000 0.000 0.220 123 A C 2.300 180.040 177.584 0.260 0.000 1.185 123 A CA 2.440 54.560 52.037 0.140 0.000 0.639 123 A CB -0.616 18.445 19.000 0.103 0.000 0.820 123 A HN 0.401 nan 8.150 nan 0.000 0.451 124 R N 0.087 120.763 120.500 0.293 0.000 2.073 124 R HA -0.101 4.239 4.340 0.000 0.000 0.229 124 R C 2.226 178.564 176.300 0.062 0.000 1.120 124 R CA 2.043 58.226 56.100 0.139 0.000 0.967 124 R CB -0.580 29.695 30.300 -0.042 0.000 0.862 124 R HN 0.713 nan 8.270 nan 0.000 0.436 125 Q N -0.526 119.308 119.800 0.056 0.000 2.119 125 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 125 Q C 1.942 177.974 176.000 0.053 0.000 0.972 125 Q CA 1.444 57.276 55.803 0.047 0.000 0.847 125 Q CB -0.103 28.659 28.738 0.039 0.000 0.903 125 Q HN 0.190 nan 8.270 nan 0.000 0.433 126 V N 0.213 120.159 119.914 0.054 0.000 3.380 126 V HA 0.016 4.136 4.120 0.000 0.000 0.268 126 V C 1.320 177.451 176.094 0.062 0.000 1.168 126 V CA 1.467 63.794 62.300 0.046 0.000 1.156 126 V CB -0.020 31.820 31.823 0.028 0.000 0.785 126 V HN 0.714 nan 8.190 nan 0.000 0.487 127 G N -0.489 108.361 108.800 0.084 0.000 2.179 127 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 127 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 127 G C 0.246 175.227 174.900 0.134 0.000 0.990 127 G CA -0.033 45.123 45.100 0.093 0.000 0.646 127 G HN 0.416 nan 8.290 nan 0.000 0.517 128 V N 1.444 121.456 119.914 0.162 0.000 2.644 128 V HA 0.044 4.164 4.120 0.000 0.000 0.303 128 V C -0.061 176.197 176.094 0.272 0.000 1.058 128 V CA 0.800 63.212 62.300 0.188 0.000 1.228 128 V CB 0.717 32.630 31.823 0.150 0.000 0.861 128 V HN 0.227 nan 8.190 nan 0.000 0.484 129 P HA 0.060 nan 4.420 nan 0.000 0.227 129 P C -0.435 177.102 177.300 0.394 0.000 1.161 129 P CA 0.923 64.187 63.100 0.274 0.000 0.788 129 P CB 0.204 32.034 31.700 0.216 0.000 0.822 130 Y N -1.207 119.191 120.300 0.163 0.000 2.521 130 Y HA 0.375 4.925 4.550 0.000 0.000 0.328 130 Y C -1.318 174.586 175.900 0.006 0.000 1.151 130 Y CA -1.112 57.066 58.100 0.129 0.000 1.054 130 Y CB 1.329 39.876 38.460 0.145 0.000 1.338 130 Y HN -0.348 nan 8.280 nan 0.000 0.453 131 I N 5.320 125.632 120.570 -0.430 0.000 2.603 131 I HA 0.699 4.869 4.170 0.000 0.000 0.300 131 I C -1.152 174.840 176.117 -0.208 0.000 1.017 131 I CA -1.292 59.802 61.300 -0.343 0.000 1.098 131 I CB 1.868 39.491 38.000 -0.628 0.000 1.279 131 I HN 0.284 nan 8.210 nan 0.000 0.437 132 V N 5.437 125.325 119.914 -0.042 0.000 2.808 132 V HA 0.400 4.520 4.120 0.000 0.000 0.308 132 V C -0.352 175.747 176.094 0.008 0.000 1.099 132 V CA -0.612 61.703 62.300 0.025 0.000 0.920 132 V CB 2.920 34.822 31.823 0.131 0.000 1.014 132 V HN 0.436 nan 8.190 nan 0.000 0.425 133 V N 4.563 124.477 119.914 -0.001 0.000 2.547 133 V HA 0.520 4.640 4.120 0.000 0.000 0.299 133 V C -0.800 175.352 176.094 0.097 0.000 1.040 133 V CA -0.590 61.725 62.300 0.024 0.000 0.913 133 V CB 1.732 33.538 31.823 -0.029 0.000 0.992 133 V HN 0.710 nan 8.190 nan 0.000 0.449 134 F N 5.242 125.180 119.950 -0.020 0.000 2.434 134 F HA 0.590 5.117 4.527 0.000 0.000 0.355 134 F C -0.068 175.722 175.800 -0.017 0.000 1.115 134 F CA -0.719 57.273 58.000 -0.013 0.000 1.010 134 F CB 1.461 40.456 39.000 -0.008 0.000 1.234 134 F HN 0.508 nan 8.300 nan 0.000 0.439 135 M N 7.631 126.971 119.600 -0.434 0.000 2.108 135 M HA 0.235 4.715 4.480 0.000 0.000 0.347 135 M C -0.819 175.155 176.300 -0.544 0.000 1.326 135 M CA 0.219 55.305 55.300 -0.357 0.000 1.126 135 M CB 0.021 32.450 32.600 -0.285 0.000 1.606 135 M HN 0.724 nan 8.290 nan 0.000 0.462 136 N N 3.630 122.186 118.700 -0.240 0.000 2.471 136 N HA 0.334 5.074 4.740 0.000 0.000 0.288 136 N C -0.424 175.031 175.510 -0.091 0.000 1.220 136 N CA -0.185 52.818 53.050 -0.078 0.000 0.893 136 N CB 1.333 39.965 38.487 0.242 0.000 1.256 136 N HN 0.821 nan 8.380 nan 0.000 0.534 137 K N -0.411 119.951 120.400 -0.064 0.000 3.500 137 K HA -0.145 4.175 4.320 0.000 0.000 0.313 137 K C 1.010 177.553 176.600 -0.095 0.000 1.338 137 K CA 0.539 56.768 56.287 -0.097 0.000 0.963 137 K CB -1.417 31.022 32.500 -0.101 0.000 1.267 137 K HN 0.338 nan 8.250 nan 0.000 0.448 138 V N 2.301 122.166 119.914 -0.081 0.000 2.527 138 V HA -0.320 3.800 4.120 0.000 0.000 0.255 138 V C 1.981 178.078 176.094 0.005 0.000 1.081 138 V CA 2.504 64.782 62.300 -0.036 0.000 1.092 138 V CB -0.417 31.407 31.823 0.002 0.000 0.673 138 V HN 0.499 nan 8.190 nan 0.000 0.470 139 D N -1.130 119.251 120.400 -0.032 0.000 2.403 139 D HA -0.206 4.434 4.640 0.000 0.000 0.227 139 D C 1.601 177.884 176.300 -0.028 0.000 0.995 139 D CA 0.896 54.885 54.000 -0.019 0.000 0.928 139 D CB -0.152 40.543 40.800 -0.174 0.000 0.887 139 D HN 0.509 nan 8.370 nan 0.000 0.529 140 M N 0.172 119.746 119.600 -0.043 0.000 2.371 140 M HA 0.147 4.627 4.480 0.000 0.000 0.246 140 M C -0.225 176.057 176.300 -0.029 0.000 1.103 140 M CA 0.104 55.379 55.300 -0.042 0.000 1.010 140 M CB 1.559 34.124 32.600 -0.058 0.000 1.457 140 M HN -0.202 nan 8.290 nan 0.000 0.486 141 V N 0.446 120.348 119.914 -0.020 0.000 2.524 141 V HA 0.189 4.309 4.120 0.000 0.000 0.297 141 V C -0.462 175.630 176.094 -0.004 0.000 1.035 141 V CA -0.600 61.689 62.300 -0.018 0.000 0.867 141 V CB 1.792 33.595 31.823 -0.033 0.000 1.004 141 V HN 0.046 nan 8.190 nan 0.000 0.426 142 D N 0.990 121.389 120.400 -0.002 0.000 2.149 142 D HA -0.024 4.616 4.640 0.000 0.000 0.206 142 D C 0.975 177.271 176.300 -0.007 0.000 0.967 142 D CA 0.808 54.809 54.000 0.002 0.000 0.848 142 D CB 0.118 40.919 40.800 0.003 0.000 0.998 142 D HN 0.623 nan 8.370 nan 0.000 0.474 143 D N 1.762 122.155 120.400 -0.011 0.000 2.518 143 D HA -0.070 4.570 4.640 0.000 0.000 0.270 143 D C -1.433 174.856 176.300 -0.018 0.000 1.338 143 D CA -0.830 53.161 54.000 -0.015 0.000 0.983 143 D CB 1.135 41.926 40.800 -0.016 0.000 1.126 143 D HN 0.103 nan 8.370 nan 0.000 0.543 144 P HA -0.131 nan 4.420 nan 0.000 0.225 144 P C 1.109 178.396 177.300 -0.021 0.000 1.148 144 P CA 0.632 63.720 63.100 -0.020 0.000 0.779 144 P CB 0.478 32.168 31.700 -0.018 0.000 0.780 145 E N -0.020 120.168 120.200 -0.020 0.000 2.107 145 E HA -0.067 4.283 4.350 0.000 0.000 0.191 145 E C 2.122 178.708 176.600 -0.024 0.000 0.982 145 E CA 0.631 57.019 56.400 -0.020 0.000 0.809 145 E CB -0.264 29.425 29.700 -0.017 0.000 0.756 145 E HN 0.258 nan 8.360 nan 0.000 0.459 146 L N 0.375 121.583 121.223 -0.026 0.000 1.994 146 L HA -0.219 4.121 4.340 0.000 0.000 0.208 146 L C 2.590 179.436 176.870 -0.039 0.000 1.071 146 L CA 0.922 55.742 54.840 -0.032 0.000 0.745 146 L CB -0.564 41.475 42.059 -0.033 0.000 0.892 146 L HN 0.156 nan 8.230 nan 0.000 0.431 147 L N -0.357 120.842 121.223 -0.040 0.000 2.127 147 L HA -0.246 4.094 4.340 0.000 0.000 0.211 147 L C 2.110 178.952 176.870 -0.046 0.000 1.089 147 L CA 1.173 55.984 54.840 -0.049 0.000 0.757 147 L CB -0.703 41.328 42.059 -0.046 0.000 0.899 147 L HN 0.256 nan 8.230 nan 0.000 0.434 148 D N -0.403 119.975 120.400 -0.036 0.000 2.149 148 D HA -0.116 4.524 4.640 0.000 0.000 0.201 148 D C 2.092 178.373 176.300 -0.031 0.000 0.972 148 D CA 0.795 54.776 54.000 -0.032 0.000 0.835 148 D CB -0.139 40.646 40.800 -0.024 0.000 0.966 148 D HN 0.155 nan 8.370 nan 0.000 0.476 149 L N 0.885 122.089 121.223 -0.031 0.000 1.971 149 L HA -0.187 4.153 4.340 0.000 0.000 0.215 149 L C 2.195 179.044 176.870 -0.034 0.000 1.072 149 L CA 1.596 56.418 54.840 -0.030 0.000 0.758 149 L CB -0.726 41.315 42.059 -0.030 0.000 0.889 149 L HN -0.115 nan 8.230 nan 0.000 0.433 150 V N 0.221 120.109 119.914 -0.043 0.000 2.287 150 V HA -0.348 3.772 4.120 0.000 0.000 0.248 150 V C 2.650 178.717 176.094 -0.045 0.000 1.053 150 V CA 2.119 64.390 62.300 -0.049 0.000 1.027 150 V CB -0.886 30.896 31.823 -0.068 0.000 0.646 150 V HN 0.715 nan 8.190 nan 0.000 0.447 151 E N -0.189 119.983 120.200 -0.048 0.000 2.085 151 E HA -0.262 4.088 4.350 0.000 0.000 0.194 151 E C 2.217 178.798 176.600 -0.031 0.000 0.994 151 E CA 1.740 58.113 56.400 -0.045 0.000 0.801 151 E CB -0.119 29.554 29.700 -0.045 0.000 0.743 151 E HN 0.447 nan 8.360 nan 0.000 0.453 152 M N 0.533 120.118 119.600 -0.026 0.000 2.319 152 M HA -0.071 4.409 4.480 0.000 0.000 0.265 152 M C 1.899 178.191 176.300 -0.013 0.000 1.068 152 M CA 1.181 56.471 55.300 -0.017 0.000 1.118 152 M CB -0.619 31.972 32.600 -0.015 0.000 1.395 152 M HN 0.190 nan 8.290 nan 0.000 0.435 153 E N 0.336 120.526 120.200 -0.016 0.000 2.051 153 E HA -0.135 4.215 4.350 0.000 0.000 0.192 153 E C 2.212 178.812 176.600 -0.001 0.000 0.991 153 E CA 1.270 57.663 56.400 -0.010 0.000 0.799 153 E CB -0.189 29.501 29.700 -0.017 0.000 0.748 153 E HN 0.270 nan 8.360 nan 0.000 0.449 154 V N 2.044 121.953 119.914 -0.008 0.000 2.233 154 V HA -0.319 3.801 4.120 0.000 0.000 0.247 154 V C 2.348 178.446 176.094 0.008 0.000 1.050 154 V CA 2.212 64.510 62.300 -0.002 0.000 1.010 154 V CB -0.699 31.112 31.823 -0.019 0.000 0.637 154 V HN 0.266 nan 8.190 nan 0.000 0.444 155 R N 0.224 120.723 120.500 -0.002 0.000 2.103 155 R HA -0.276 4.064 4.340 0.000 0.000 0.242 155 R C 2.023 178.335 176.300 0.021 0.000 1.142 155 R CA 2.214 58.318 56.100 0.007 0.000 0.960 155 R CB -0.780 29.519 30.300 -0.000 0.000 0.858 155 R HN 0.598 nan 8.270 nan 0.000 0.439 156 D N 0.668 121.075 120.400 0.013 0.000 2.144 156 D HA -0.076 4.564 4.640 0.000 0.000 0.200 156 D C 1.978 178.291 176.300 0.022 0.000 0.978 156 D CA 0.721 54.727 54.000 0.009 0.000 0.833 156 D CB 0.081 40.879 40.800 -0.003 0.000 0.961 156 D HN 0.106 nan 8.370 nan 0.000 0.470 157 L N -0.064 121.190 121.223 0.053 0.000 2.017 157 L HA -0.171 4.169 4.340 0.000 0.000 0.208 157 L C 2.444 179.431 176.870 0.196 0.000 1.073 157 L CA 0.794 55.705 54.840 0.119 0.000 0.745 157 L CB -0.377 41.768 42.059 0.143 0.000 0.894 157 L HN 0.207 nan 8.230 nan 0.000 0.432 158 L N -0.395 120.931 121.223 0.171 0.000 2.127 158 L HA -0.233 4.107 4.340 0.000 0.000 0.211 158 L C 2.210 179.223 176.870 0.237 0.000 1.089 158 L CA 0.949 55.950 54.840 0.268 0.000 0.757 158 L CB -0.533 41.619 42.059 0.155 0.000 0.899 158 L HN 0.344 nan 8.230 nan 0.000 0.434 159 N N -0.295 118.467 118.700 0.102 0.000 2.270 159 N HA -0.151 4.589 4.740 0.000 0.000 0.181 159 N C 1.819 177.306 175.510 -0.038 0.000 1.016 159 N CA 0.885 53.958 53.050 0.038 0.000 0.870 159 N CB -0.060 38.434 38.487 0.011 0.000 0.979 159 N HN 0.401 nan 8.380 nan 0.000 0.431 160 Q N -1.087 118.653 119.800 -0.101 0.000 2.226 160 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 160 Q C 0.420 176.094 176.000 -0.542 0.000 0.975 160 Q CA 1.032 56.631 55.803 -0.340 0.000 0.866 160 Q CB 0.003 28.463 28.738 -0.464 0.000 0.915 160 Q HN 0.497 nan 8.270 nan 0.000 0.440 161 Y N -0.586 119.733 120.300 0.031 0.000 2.607 161 Y HA 0.147 4.697 4.550 0.000 0.000 0.266 161 Y C -0.085 175.683 175.900 -0.220 0.000 1.178 161 Y CA 0.011 58.093 58.100 -0.031 0.000 1.226 161 Y CB 0.570 39.078 38.460 0.081 0.000 1.144 161 Y HN 0.072 nan 8.280 nan 0.000 0.528 162 E N -2.876 117.264 120.200 -0.099 0.000 4.217 162 E HA -0.203 4.147 4.350 0.000 0.000 0.365 162 E C -0.318 176.143 176.600 -0.231 0.000 0.647 162 E CA 0.253 56.546 56.400 -0.179 0.000 1.399 162 E CB -1.717 27.862 29.700 -0.202 0.000 1.766 162 E HN 0.209 nan 8.360 nan 0.000 0.394 163 F N 1.638 121.605 119.950 0.027 0.000 2.490 163 F HA 0.216 4.743 4.527 0.000 0.000 0.336 163 F C -1.455 174.324 175.800 -0.034 0.000 1.178 163 F CA -1.434 56.547 58.000 -0.032 0.000 1.301 163 F CB 0.040 39.002 39.000 -0.063 0.000 1.175 163 F HN -0.225 nan 8.300 nan 0.000 0.593 164 P HA 0.112 nan 4.420 nan 0.000 0.238 164 P C 0.592 177.930 177.300 0.065 0.000 1.794 164 P CA 0.114 63.270 63.100 0.093 0.000 1.088 164 P CB 0.199 31.974 31.700 0.125 0.000 1.923 165 G N 2.700 111.540 108.800 0.066 0.000 2.432 165 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 165 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 165 G C 1.087 175.999 174.900 0.020 0.000 1.135 165 G CA 0.400 45.522 45.100 0.036 0.000 0.767 165 G HN 0.242 nan 8.290 nan 0.000 0.550 166 D N 0.316 120.736 120.400 0.033 0.000 2.178 166 D HA -0.032 4.608 4.640 0.000 0.000 0.201 166 D C 2.352 178.675 176.300 0.039 0.000 0.980 166 D CA 0.798 54.817 54.000 0.032 0.000 0.842 166 D CB 0.018 40.840 40.800 0.037 0.000 0.948 166 D HN 0.452 nan 8.370 nan 0.000 0.472 167 E N 0.027 120.263 120.200 0.060 0.000 2.307 167 E HA 0.024 4.374 4.350 0.000 0.000 0.195 167 E C 1.062 177.684 176.600 0.037 0.000 0.975 167 E CA -0.137 56.317 56.400 0.089 0.000 0.878 167 E CB 0.817 30.621 29.700 0.174 0.000 0.845 167 E HN 0.142 nan 8.360 nan 0.000 0.488 168 V N 0.605 120.512 119.914 -0.013 0.000 3.566 168 V HA 0.123 4.243 4.120 0.000 0.000 0.301 168 V C -2.516 173.470 176.094 -0.180 0.000 1.105 168 V CA -1.276 60.957 62.300 -0.112 0.000 1.142 168 V CB 0.086 31.815 31.823 -0.157 0.000 1.107 168 V HN -0.123 nan 8.190 nan 0.000 0.481 169 P HA 0.503 nan 4.420 nan 0.000 0.300 169 P C -1.098 176.149 177.300 -0.089 0.000 1.326 169 P CA -0.229 62.760 63.100 -0.185 0.000 0.844 169 P CB 1.516 33.075 31.700 -0.235 0.000 0.992 170 V N 5.806 125.682 119.914 -0.064 0.000 2.284 170 V HA 0.302 4.422 4.120 0.000 0.000 0.274 170 V C 0.366 176.419 176.094 -0.068 0.000 1.023 170 V CA -0.409 61.853 62.300 -0.063 0.000 0.808 170 V CB 0.511 32.295 31.823 -0.065 0.000 1.035 170 V HN 0.406 nan 8.190 nan 0.000 0.445 171 I N 5.240 125.771 120.570 -0.065 0.000 2.395 171 I HA 0.442 4.612 4.170 0.000 0.000 0.289 171 I C 0.518 176.448 176.117 -0.311 0.000 1.023 171 I CA -0.299 60.950 61.300 -0.085 0.000 1.350 171 I CB 0.806 38.855 38.000 0.082 0.000 1.409 171 I HN 0.434 nan 8.210 nan 0.000 0.507 172 R N 5.384 125.736 120.500 -0.246 0.000 2.229 172 R HA 0.732 5.072 4.340 0.000 0.000 0.332 172 R C -0.002 176.140 176.300 -0.263 0.000 0.989 172 R CA -0.536 55.378 56.100 -0.310 0.000 0.842 172 R CB 1.563 31.774 30.300 -0.149 0.000 1.119 172 R HN 0.886 nan 8.270 nan 0.000 0.456 173 G N 0.212 108.749 108.800 -0.438 0.000 2.706 173 G HA2 0.316 4.276 3.960 0.000 0.000 0.307 173 G HA3 0.316 4.276 3.960 0.000 0.000 0.307 173 G C -1.483 173.468 174.900 0.086 0.000 1.307 173 G CA -0.463 44.648 45.100 0.017 0.000 0.790 173 G HN 0.336 nan 8.290 nan 0.000 0.503 174 S N -0.735 115.106 115.700 0.236 0.000 2.745 174 S HA 0.565 5.035 4.470 0.000 0.000 0.283 174 S C 1.079 175.689 174.600 0.016 0.000 1.170 174 S CA 0.664 58.832 58.200 -0.053 0.000 1.119 174 S CB 0.905 63.717 63.200 -0.647 0.000 1.035 174 S HN 1.602 nan 8.310 nan 0.000 0.483 175 A N 4.842 127.720 122.820 0.097 0.000 1.933 175 A HA 0.036 4.356 4.320 0.000 0.000 0.218 175 A C 1.930 179.420 177.584 -0.155 0.000 1.175 175 A CA 1.498 53.500 52.037 -0.058 0.000 0.628 175 A CB -0.764 18.175 19.000 -0.100 0.000 0.814 175 A HN 0.965 nan 8.150 nan 0.000 0.444 176 L N -0.099 121.008 121.223 -0.194 0.000 1.989 176 L HA -0.198 4.142 4.340 0.000 0.000 0.211 176 L C 2.401 179.087 176.870 -0.307 0.000 1.071 176 L CA 1.915 56.595 54.840 -0.267 0.000 0.749 176 L CB -0.328 41.567 42.059 -0.273 0.000 0.890 176 L HN 0.440 nan 8.230 nan 0.000 0.431 177 L N -0.246 120.728 121.223 -0.414 0.000 2.042 177 L HA -0.224 4.116 4.340 0.000 0.000 0.210 177 L C 2.868 179.604 176.870 -0.225 0.000 1.076 177 L CA 1.230 55.772 54.840 -0.496 0.000 0.749 177 L CB -1.254 40.095 42.059 -1.183 0.000 0.893 177 L HN 0.429 nan 8.230 nan 0.000 0.432 178 A N 0.433 123.193 122.820 -0.099 0.000 1.851 178 A HA -0.258 4.062 4.320 0.000 0.000 0.216 178 A C 2.266 179.832 177.584 -0.029 0.000 1.195 178 A CA 1.954 54.017 52.037 0.044 0.000 0.622 178 A CB -0.922 18.106 19.000 0.047 0.000 0.831 178 A HN 0.310 nan 8.150 nan 0.000 0.444 179 L N -0.124 121.024 121.223 -0.125 0.000 2.051 179 L HA -0.236 4.104 4.340 0.000 0.000 0.214 179 L C 2.373 179.127 176.870 -0.194 0.000 1.076 179 L CA 2.554 57.279 54.840 -0.192 0.000 0.758 179 L CB -0.489 41.389 42.059 -0.300 0.000 0.890 179 L HN 0.526 nan 8.230 nan 0.000 0.433 180 E N -0.894 119.169 120.200 -0.228 0.000 2.150 180 E HA -0.187 4.163 4.350 0.000 0.000 0.193 180 E C 1.999 178.612 176.600 0.020 0.000 0.985 180 E CA 0.737 57.027 56.400 -0.183 0.000 0.814 180 E CB 0.135 29.716 29.700 -0.198 0.000 0.752 180 E HN 0.548 nan 8.360 nan 0.000 0.466 181 E N 0.212 120.441 120.200 0.049 0.000 2.047 181 E HA -0.150 4.200 4.350 0.000 0.000 0.191 181 E C 1.952 178.642 176.600 0.150 0.000 0.987 181 E CA 0.741 57.209 56.400 0.114 0.000 0.799 181 E CB -0.158 29.632 29.700 0.150 0.000 0.752 181 E HN 0.202 nan 8.360 nan 0.000 0.449 182 M N 0.194 119.893 119.600 0.165 0.000 2.260 182 M HA -0.152 4.328 4.480 0.000 0.000 0.261 182 M C 1.844 178.300 176.300 0.261 0.000 1.066 182 M CA 1.408 56.846 55.300 0.229 0.000 1.082 182 M CB -1.079 31.689 32.600 0.279 0.000 1.388 182 M HN 0.154 nan 8.290 nan 0.000 0.419 183 H N -0.687 118.413 119.070 0.050 0.000 2.333 183 H HA 0.008 4.564 4.556 0.000 0.000 0.302 183 H C 2.201 177.573 175.328 0.073 0.000 1.075 183 H CA 1.514 57.598 56.048 0.061 0.000 1.348 183 H CB -0.028 29.714 29.762 -0.034 0.000 1.393 183 H HN 0.275 nan 8.280 nan 0.000 0.509 184 K N -0.152 120.361 120.400 0.188 0.000 2.097 184 K HA -0.045 4.275 4.320 0.000 0.000 0.206 184 K C -0.361 176.298 176.600 0.099 0.000 1.049 184 K CA 1.134 57.493 56.287 0.119 0.000 0.933 184 K CB 0.308 32.867 32.500 0.097 0.000 0.717 184 K HN 0.220 nan 8.250 nan 0.000 0.442 185 N N -0.295 118.472 118.700 0.111 0.000 2.707 185 N HA 0.141 4.881 4.740 0.000 0.000 0.249 185 N C -2.512 173.063 175.510 0.109 0.000 1.299 185 N CA -1.187 51.920 53.050 0.095 0.000 0.769 185 N CB 1.621 40.164 38.487 0.094 0.000 1.236 185 N HN -0.144 nan 8.380 nan 0.000 0.524 186 P HA -0.115 nan 4.420 nan 0.000 0.217 186 P C 0.971 178.324 177.300 0.089 0.000 1.148 186 P CA 1.254 64.409 63.100 0.092 0.000 0.828 186 P CB 0.564 32.289 31.700 0.042 0.000 0.783 187 K N -1.434 119.012 120.400 0.077 0.000 2.444 187 K HA 0.093 4.413 4.320 0.000 0.000 0.193 187 K C 0.260 176.913 176.600 0.088 0.000 1.024 187 K CA 0.234 56.565 56.287 0.072 0.000 1.077 187 K CB -0.298 32.231 32.500 0.049 0.000 0.833 187 K HN 0.158 nan 8.250 nan 0.000 0.517 188 T N 2.573 117.193 114.554 0.110 0.000 2.946 188 T HA 0.006 4.356 4.350 0.000 0.000 0.311 188 T C 0.408 175.201 174.700 0.155 0.000 1.063 188 T CA 0.660 62.834 62.100 0.123 0.000 1.139 188 T CB 0.654 69.611 68.868 0.148 0.000 0.994 188 T HN 0.081 nan 8.240 nan 0.000 0.547 189 K N 1.874 122.342 120.400 0.114 0.000 2.208 189 K HA 0.493 4.813 4.320 0.000 0.000 0.241 189 K C 0.382 176.997 176.600 0.025 0.000 1.087 189 K CA -1.133 55.204 56.287 0.082 0.000 0.883 189 K CB 1.524 34.016 32.500 -0.015 0.000 1.360 189 K HN 0.363 nan 8.250 nan 0.000 0.496 190 R N -0.277 120.086 120.500 -0.227 0.000 2.973 190 R HA -0.077 4.263 4.340 0.000 0.000 0.277 190 R C 1.261 177.499 176.300 -0.104 0.000 1.000 190 R CA 2.102 58.008 56.100 -0.323 0.000 1.175 190 R CB -0.466 29.493 30.300 -0.570 0.000 1.113 190 R HN 0.893 nan 8.270 nan 0.000 0.495 191 G N 0.240 109.002 108.800 -0.064 0.000 2.719 191 G HA2 -0.455 3.505 3.960 0.000 0.000 0.243 191 G HA3 -0.455 3.505 3.960 0.000 0.000 0.243 191 G C 0.997 175.895 174.900 -0.003 0.000 1.031 191 G CA 1.345 46.427 45.100 -0.031 0.000 0.685 191 G HN 0.747 nan 8.290 nan 0.000 0.561 192 E N 0.299 120.507 120.200 0.014 0.000 2.017 192 E HA -0.047 4.303 4.350 0.000 0.000 0.193 192 E C 1.232 177.856 176.600 0.040 0.000 0.997 192 E CA 1.191 57.609 56.400 0.030 0.000 0.804 192 E CB 0.013 29.742 29.700 0.048 0.000 0.757 192 E HN 0.571 nan 8.360 nan 0.000 0.448 193 N N -0.615 118.130 118.700 0.075 0.000 2.269 193 N HA -0.027 4.713 4.740 0.000 0.000 0.304 193 N C 0.283 175.820 175.510 0.045 0.000 1.072 193 N CA -0.288 52.801 53.050 0.066 0.000 0.802 193 N CB 1.353 39.911 38.487 0.119 0.000 1.348 193 N HN 0.025 nan 8.380 nan 0.000 0.484 194 E N 2.386 122.534 120.200 -0.087 0.000 2.051 194 E HA -0.207 4.143 4.350 0.000 0.000 0.192 194 E C 0.584 177.095 176.600 -0.148 0.000 0.991 194 E CA 1.262 57.527 56.400 -0.226 0.000 0.799 194 E CB -0.167 29.233 29.700 -0.499 0.000 0.748 194 E HN 0.806 nan 8.360 nan 0.000 0.449 195 W N 0.819 122.155 121.300 0.060 0.000 2.379 195 W HA -0.123 4.537 4.660 0.000 0.000 0.307 195 W C 2.561 179.122 176.519 0.070 0.000 1.200 195 W CA 0.520 57.899 57.345 0.058 0.000 1.297 195 W CB -0.311 29.170 29.460 0.035 0.000 1.140 195 W HN -0.061 nan 8.180 nan 0.000 0.507 196 V N 0.764 120.867 119.914 0.315 0.000 2.392 196 V HA -0.325 3.795 4.120 0.000 0.000 0.249 196 V C 1.417 177.654 176.094 0.237 0.000 1.059 196 V CA 2.166 64.598 62.300 0.219 0.000 1.051 196 V CB -0.903 31.071 31.823 0.252 0.000 0.658 196 V HN 0.092 nan 8.190 nan 0.000 0.455 197 D N -0.525 120.035 120.400 0.267 0.000 2.264 197 D HA -0.093 4.547 4.640 0.000 0.000 0.208 197 D C 2.215 178.659 176.300 0.240 0.000 0.966 197 D CA 0.614 54.799 54.000 0.309 0.000 0.864 197 D CB -0.159 40.751 40.800 0.183 0.000 0.933 197 D HN 0.245 nan 8.370 nan 0.000 0.499 198 K N 0.399 120.923 120.400 0.207 0.000 2.097 198 K HA -0.016 4.304 4.320 0.000 0.000 0.205 198 K C 1.925 178.659 176.600 0.224 0.000 1.050 198 K CA 0.313 56.738 56.287 0.229 0.000 0.938 198 K CB -0.267 32.410 32.500 0.296 0.000 0.718 198 K HN 0.198 nan 8.250 nan 0.000 0.442 199 I N -0.576 120.059 120.570 0.108 0.000 2.208 199 I HA -0.244 3.926 4.170 0.000 0.000 0.245 199 I C 2.095 178.097 176.117 -0.193 0.000 1.097 199 I CA 1.037 62.261 61.300 -0.126 0.000 1.363 199 I CB -1.460 36.349 38.000 -0.318 0.000 1.051 199 I HN 0.176 nan 8.210 nan 0.000 0.413 200 W N 1.839 123.165 121.300 0.044 0.000 2.350 200 W HA -0.161 4.499 4.660 0.000 0.000 0.289 200 W C 2.561 179.113 176.519 0.054 0.000 1.215 200 W CA 0.993 58.360 57.345 0.036 0.000 1.236 200 W CB -0.457 29.025 29.460 0.037 0.000 1.130 200 W HN 0.257 nan 8.180 nan 0.000 0.541 201 E N -0.200 120.136 120.200 0.227 0.000 2.150 201 E HA -0.207 4.143 4.350 0.000 0.000 0.193 201 E C 2.024 178.718 176.600 0.156 0.000 0.985 201 E CA 1.058 57.571 56.400 0.188 0.000 0.814 201 E CB -0.648 29.148 29.700 0.160 0.000 0.752 201 E HN 0.200 nan 8.360 nan 0.000 0.466 202 L N 1.416 122.712 121.223 0.121 0.000 1.976 202 L HA -0.152 4.188 4.340 0.000 0.000 0.209 202 L C 2.190 179.074 176.870 0.024 0.000 1.071 202 L CA 1.569 56.457 54.840 0.080 0.000 0.746 202 L CB -0.656 41.403 42.059 -0.001 0.000 0.890 202 L HN 0.079 nan 8.230 nan 0.000 0.432 203 L N -0.371 120.825 121.223 -0.046 0.000 2.013 203 L HA -0.267 4.073 4.340 0.000 0.000 0.212 203 L C 2.312 179.249 176.870 0.113 0.000 1.073 203 L CA 1.595 56.415 54.840 -0.033 0.000 0.753 203 L CB -0.949 41.044 42.059 -0.111 0.000 0.890 203 L HN 0.306 nan 8.230 nan 0.000 0.432 204 D N 0.080 120.587 120.400 0.178 0.000 2.097 204 D HA -0.180 4.460 4.640 0.000 0.000 0.195 204 D C 2.271 178.680 176.300 0.183 0.000 0.989 204 D CA 1.560 55.675 54.000 0.191 0.000 0.827 204 D CB -0.241 40.674 40.800 0.192 0.000 0.966 204 D HN 0.340 nan 8.370 nan 0.000 0.456 205 A N 0.993 123.930 122.820 0.196 0.000 1.917 205 A HA -0.195 4.125 4.320 0.000 0.000 0.219 205 A C 2.400 180.153 177.584 0.282 0.000 1.182 205 A CA 1.069 53.274 52.037 0.281 0.000 0.633 205 A CB -0.797 18.320 19.000 0.196 0.000 0.819 205 A HN 0.197 nan 8.150 nan 0.000 0.448 206 I N -0.275 120.387 120.570 0.153 0.000 2.076 206 I HA -0.277 3.893 4.170 0.000 0.000 0.237 206 I C 2.108 178.321 176.117 0.159 0.000 1.059 206 I CA 1.925 63.282 61.300 0.096 0.000 1.317 206 I CB -0.606 37.336 38.000 -0.096 0.000 1.037 206 I HN 0.313 nan 8.210 nan 0.000 0.398 207 D N 0.342 120.863 120.400 0.200 0.000 2.133 207 D HA -0.247 4.393 4.640 0.000 0.000 0.195 207 D C 2.020 178.386 176.300 0.109 0.000 0.997 207 D CA 1.395 55.539 54.000 0.239 0.000 0.840 207 D CB -0.238 40.695 40.800 0.221 0.000 0.947 207 D HN 0.433 nan 8.370 nan 0.000 0.452 208 E N -0.757 119.485 120.200 0.070 0.000 2.028 208 E HA -0.142 4.208 4.350 0.000 0.000 0.190 208 E C 1.991 178.430 176.600 -0.268 0.000 0.984 208 E CA 0.641 56.978 56.400 -0.105 0.000 0.800 208 E CB 0.018 29.607 29.700 -0.186 0.000 0.758 208 E HN 0.322 nan 8.360 nan 0.000 0.448 209 Y N 0.507 120.739 120.300 -0.112 0.000 2.337 209 Y HA 0.097 4.647 4.550 0.000 0.000 0.293 209 Y C 0.999 176.592 175.900 -0.512 0.000 1.123 209 Y CA 0.387 58.263 58.100 -0.373 0.000 1.201 209 Y CB 0.331 38.584 38.460 -0.344 0.000 1.011 209 Y HN -0.031 nan 8.280 nan 0.000 0.545 210 I N 3.421 123.969 120.570 -0.036 0.000 2.347 210 I HA 0.144 4.314 4.170 0.000 0.000 0.294 210 I C -2.257 173.876 176.117 0.027 0.000 1.090 210 I CA -2.087 59.234 61.300 0.035 0.000 1.314 210 I CB 0.391 38.484 38.000 0.155 0.000 1.423 210 I HN -0.140 nan 8.210 nan 0.000 0.503 211 P HA 0.017 nan 4.420 nan 0.000 0.267 211 P C -0.406 176.921 177.300 0.045 0.000 1.200 211 P CA -0.061 63.047 63.100 0.012 0.000 0.772 211 P CB 0.254 31.975 31.700 0.035 0.000 0.855 212 T N 2.013 116.585 114.554 0.029 0.000 2.832 212 T HA 0.420 4.770 4.350 0.000 0.000 0.296 212 T C -1.866 172.855 174.700 0.034 0.000 0.968 212 T CA -1.330 60.788 62.100 0.029 0.000 1.107 212 T CB -0.235 68.641 68.868 0.014 0.000 0.916 212 T HN 0.324 nan 8.240 nan 0.000 0.517 213 P HA 0.357 nan 4.420 nan 0.000 0.279 213 P C -0.547 176.777 177.300 0.042 0.000 1.252 213 P CA -0.656 62.471 63.100 0.046 0.000 0.811 213 P CB 0.663 32.393 31.700 0.051 0.000 1.035 214 V N 2.437 122.378 119.914 0.044 0.000 2.614 214 V HA 0.150 4.270 4.120 0.000 0.000 0.291 214 V C 1.055 177.174 176.094 0.042 0.000 1.049 214 V CA -0.211 62.113 62.300 0.040 0.000 1.038 214 V CB 0.201 32.048 31.823 0.040 0.000 0.980 214 V HN 0.487 nan 8.190 nan 0.000 0.481 215 R N 3.088 123.611 120.500 0.039 0.000 2.438 215 R HA 0.180 4.520 4.340 0.000 0.000 0.287 215 R C 1.063 177.387 176.300 0.040 0.000 1.077 215 R CA -0.334 55.790 56.100 0.040 0.000 1.034 215 R CB 0.219 30.540 30.300 0.036 0.000 0.993 215 R HN 0.709 nan 8.270 nan 0.000 0.459 216 D N 2.586 123.010 120.400 0.040 0.000 2.126 216 D HA -0.188 4.452 4.640 0.000 0.000 0.190 216 D C 1.588 177.916 176.300 0.046 0.000 1.001 216 D CA 2.140 56.164 54.000 0.040 0.000 0.841 216 D CB 0.024 40.845 40.800 0.036 0.000 0.949 216 D HN 0.453 nan 8.370 nan 0.000 0.446 217 V N 0.869 120.810 119.914 0.045 0.000 2.660 217 V HA -0.203 3.917 4.120 0.000 0.000 0.257 217 V C 1.465 177.590 176.094 0.051 0.000 1.088 217 V CA 1.802 64.132 62.300 0.050 0.000 1.106 217 V CB -0.558 31.287 31.823 0.038 0.000 0.686 217 V HN 0.062 nan 8.190 nan 0.000 0.481 218 D N -0.262 120.164 120.400 0.044 0.000 2.354 218 D HA 0.081 4.721 4.640 0.000 0.000 0.209 218 D C 0.883 177.212 176.300 0.047 0.000 1.015 218 D CA 0.235 54.261 54.000 0.042 0.000 0.867 218 D CB 0.248 41.069 40.800 0.034 0.000 0.933 218 D HN 0.502 nan 8.370 nan 0.000 0.520 219 K N 1.431 121.861 120.400 0.049 0.000 2.219 219 K HA 0.222 4.542 4.320 0.000 0.000 0.258 219 K C -2.483 174.154 176.600 0.061 0.000 1.008 219 K CA -1.396 54.919 56.287 0.047 0.000 0.928 219 K CB 0.231 32.754 32.500 0.037 0.000 0.983 219 K HN -0.168 nan 8.250 nan 0.000 0.484 220 P HA -0.086 nan 4.420 nan 0.000 0.268 220 P C -0.691 176.661 177.300 0.087 0.000 1.204 220 P CA -0.072 63.074 63.100 0.077 0.000 0.768 220 P CB 0.240 31.971 31.700 0.051 0.000 0.842 221 F N 5.386 125.340 119.950 0.007 0.000 2.623 221 F HA 0.241 4.768 4.527 0.000 0.000 0.383 221 F C -0.424 175.378 175.800 0.004 0.000 1.077 221 F CA 0.267 58.270 58.000 0.005 0.000 1.268 221 F CB -0.164 38.837 39.000 0.002 0.000 1.053 221 F HN 0.170 nan 8.300 nan 0.000 0.571 222 L N 8.663 129.287 121.223 -0.998 0.000 2.526 222 L HA 0.529 4.869 4.340 0.000 0.000 0.263 222 L C -1.834 174.545 176.870 -0.818 0.000 0.943 222 L CA -0.498 53.791 54.840 -0.919 0.000 0.859 222 L CB 1.729 43.569 42.059 -0.364 0.000 1.313 222 L HN 0.804 nan 8.230 nan 0.000 0.406 223 M N 6.650 125.830 119.600 -0.699 0.000 2.277 223 M HA 0.594 5.074 4.480 0.000 0.000 0.282 223 M C -2.984 173.227 176.300 -0.149 0.000 1.074 223 M CA -1.376 53.757 55.300 -0.279 0.000 0.954 223 M CB 3.040 35.596 32.600 -0.072 0.000 1.672 223 M HN 0.318 nan 8.290 nan 0.000 0.471 224 P HA 0.286 nan 4.420 nan 0.000 0.293 224 P C -0.711 176.580 177.300 -0.015 0.000 1.300 224 P CA -0.428 62.641 63.100 -0.053 0.000 0.792 224 P CB 1.247 32.922 31.700 -0.042 0.000 0.925 225 V N 4.051 123.963 119.914 -0.003 0.000 2.529 225 V HA -0.020 4.100 4.120 0.000 0.000 0.292 225 V C 1.572 177.688 176.094 0.036 0.000 1.028 225 V CA 0.955 63.270 62.300 0.025 0.000 1.074 225 V CB 0.188 32.028 31.823 0.029 0.000 0.958 225 V HN 0.654 nan 8.190 nan 0.000 0.481 226 E N 2.315 122.549 120.200 0.056 0.000 2.207 226 E HA 0.142 4.492 4.350 0.000 0.000 0.197 226 E C -0.230 176.436 176.600 0.109 0.000 0.914 226 E CA 0.292 56.735 56.400 0.072 0.000 0.914 226 E CB 0.557 30.297 29.700 0.065 0.000 0.893 226 E HN 0.881 nan 8.360 nan 0.000 0.479 227 D N -0.902 119.592 120.400 0.156 0.000 2.547 227 D HA 0.399 5.039 4.640 0.000 0.000 0.231 227 D C -1.559 174.931 176.300 0.316 0.000 1.099 227 D CA -0.534 53.631 54.000 0.276 0.000 0.901 227 D CB 2.782 43.906 40.800 0.540 0.000 1.478 227 D HN -0.179 nan 8.370 nan 0.000 0.471 228 V N 1.599 121.680 119.914 0.279 0.000 2.656 228 V HA 0.681 4.801 4.120 0.000 0.000 0.307 228 V C -1.083 175.107 176.094 0.160 0.000 1.051 228 V CA -0.651 61.795 62.300 0.243 0.000 0.893 228 V CB 1.252 33.127 31.823 0.086 0.000 0.999 228 V HN 0.455 nan 8.190 nan 0.000 0.426 229 F N 0.509 120.465 119.950 0.010 0.000 2.685 229 F HA 0.738 5.265 4.527 0.000 0.000 0.315 229 F C 0.102 175.906 175.800 0.007 0.000 1.126 229 F CA -0.695 57.310 58.000 0.009 0.000 0.950 229 F CB 2.528 41.533 39.000 0.009 0.000 1.360 229 F HN 0.475 nan 8.300 nan 0.000 0.469 230 T N 0.465 115.125 114.554 0.177 0.000 2.812 230 T HA 0.631 4.981 4.350 0.000 0.000 0.282 230 T C -0.589 174.177 174.700 0.110 0.000 0.990 230 T CA -0.444 61.722 62.100 0.110 0.000 0.960 230 T CB 1.335 70.233 68.868 0.051 0.000 0.948 230 T HN 0.434 nan 8.240 nan 0.000 0.438 231 I N 4.625 125.244 120.570 0.082 0.000 2.316 231 I HA 0.096 4.266 4.170 0.000 0.000 0.286 231 I C 2.143 178.285 176.117 0.041 0.000 1.107 231 I CA -0.420 60.916 61.300 0.060 0.000 1.219 231 I CB 0.400 38.426 38.000 0.043 0.000 1.455 231 I HN 1.102 nan 8.210 nan 0.000 0.498 232 T N 2.587 117.164 114.554 0.038 0.000 2.276 232 T HA -0.362 3.988 4.350 0.000 0.000 0.194 232 T C 1.612 176.324 174.700 0.020 0.000 1.588 232 T CA 2.164 64.280 62.100 0.027 0.000 0.984 232 T CB -1.091 67.791 68.868 0.023 0.000 0.784 232 T HN 0.632 nan 8.240 nan 0.000 0.455 233 G N 0.110 108.921 108.800 0.018 0.000 2.880 233 G HA2 0.274 4.234 3.960 0.000 0.000 0.209 233 G HA3 0.274 4.234 3.960 0.000 0.000 0.209 233 G C 1.606 176.514 174.900 0.014 0.000 1.157 233 G CA 0.462 45.570 45.100 0.014 0.000 0.779 233 G HN 0.643 nan 8.290 nan 0.000 0.539 234 R N -0.663 119.847 120.500 0.018 0.000 2.033 234 R HA 0.458 4.798 4.340 0.000 0.000 0.219 234 R C 1.429 177.741 176.300 0.020 0.000 1.223 234 R CA 1.193 57.303 56.100 0.017 0.000 0.971 234 R CB 0.130 30.441 30.300 0.019 0.000 0.855 234 R HN 0.371 nan 8.270 nan 0.000 0.452 235 G N -1.013 107.804 108.800 0.029 0.000 2.295 235 G HA2 -0.128 3.832 3.960 0.000 0.000 0.155 235 G HA3 -0.128 3.832 3.960 0.000 0.000 0.155 235 G C -1.149 173.779 174.900 0.045 0.000 1.307 235 G CA -0.493 44.626 45.100 0.031 0.000 1.140 235 G HN 0.250 nan 8.290 nan 0.000 0.470 236 T N 0.719 115.299 114.554 0.043 0.000 2.869 236 T HA 0.558 4.908 4.350 0.000 0.000 0.295 236 T C -0.178 174.563 174.700 0.069 0.000 0.987 236 T CA -0.164 61.971 62.100 0.059 0.000 1.109 236 T CB 1.757 70.653 68.868 0.047 0.000 0.932 236 T HN 1.056 nan 8.240 nan 0.000 0.518 237 V N 2.010 121.990 119.914 0.109 0.000 2.443 237 V HA 0.668 4.788 4.120 0.000 0.000 0.293 237 V C 0.066 176.241 176.094 0.135 0.000 1.021 237 V CA -1.195 61.169 62.300 0.107 0.000 0.848 237 V CB 1.325 33.201 31.823 0.089 0.000 0.998 237 V HN 1.114 nan 8.190 nan 0.000 0.424 238 A N 3.564 126.438 122.820 0.089 0.000 2.252 238 A HA 0.780 5.100 4.320 0.000 0.000 0.309 238 A C 0.396 178.018 177.584 0.063 0.000 1.285 238 A CA -0.153 51.938 52.037 0.090 0.000 0.900 238 A CB 0.692 19.737 19.000 0.075 0.000 1.157 238 A HN 0.971 nan 8.150 nan 0.000 0.536 239 T N 0.054 114.647 114.554 0.064 0.000 2.950 239 T HA 0.895 5.245 4.350 0.000 0.000 0.288 239 T C 0.089 174.807 174.700 0.029 0.000 1.035 239 T CA -0.061 62.048 62.100 0.015 0.000 1.028 239 T CB 1.765 70.604 68.868 -0.050 0.000 1.109 239 T HN 2.300 nan 8.240 nan 0.000 0.514 240 G N 0.642 109.449 108.800 0.011 0.000 2.350 240 G HA2 0.319 4.279 3.960 0.000 0.000 0.305 240 G HA3 0.319 4.279 3.960 0.000 0.000 0.305 240 G C -1.383 173.525 174.900 0.013 0.000 1.479 240 G CA -1.187 43.923 45.100 0.017 0.000 0.949 240 G HN 0.864 nan 8.290 nan 0.000 0.651 241 R N 0.386 120.893 120.500 0.012 0.000 2.389 241 R HA 0.448 4.788 4.340 0.000 0.000 0.295 241 R C 0.710 177.023 176.300 0.021 0.000 1.075 241 R CA -0.546 55.562 56.100 0.013 0.000 1.005 241 R CB 0.206 30.514 30.300 0.012 0.000 0.987 241 R HN 0.430 nan 8.270 nan 0.000 0.452 242 I N 4.217 124.812 120.570 0.042 0.000 2.556 242 I HA -0.039 4.131 4.170 0.000 0.000 0.284 242 I C 1.278 177.412 176.117 0.028 0.000 1.114 242 I CA 0.336 61.675 61.300 0.065 0.000 1.418 242 I CB 1.276 39.365 38.000 0.149 0.000 1.394 242 I HN 0.815 nan 8.210 nan 0.000 0.552 243 E N 5.658 125.847 120.200 -0.019 0.000 2.140 243 E HA 0.028 4.378 4.350 0.000 0.000 0.191 243 E C 0.031 176.631 176.600 -0.001 0.000 0.973 243 E CA 0.580 56.968 56.400 -0.020 0.000 0.829 243 E CB 0.594 30.263 29.700 -0.052 0.000 0.781 243 E HN 0.647 nan 8.360 nan 0.000 0.466 244 R N -1.748 118.750 120.500 -0.003 0.000 2.634 244 R HA 0.520 4.860 4.340 0.000 0.000 0.263 244 R C 0.223 176.600 176.300 0.128 0.000 1.060 244 R CA -0.371 55.754 56.100 0.042 0.000 0.898 244 R CB 1.039 31.347 30.300 0.014 0.000 1.253 244 R HN 0.118 nan 8.270 nan 0.000 0.461 245 G N 1.714 110.592 108.800 0.131 0.000 2.512 245 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 245 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 245 G C -1.307 173.697 174.900 0.174 0.000 1.199 245 G CA 0.359 45.555 45.100 0.159 0.000 0.941 245 G HN 0.867 nan 8.290 nan 0.000 0.569 246 K N -1.251 119.241 120.400 0.152 0.000 2.575 246 K HA 0.717 5.037 4.320 0.000 0.000 0.279 246 K C -0.727 175.708 176.600 -0.274 0.000 0.969 246 K CA -0.411 55.881 56.287 0.007 0.000 0.868 246 K CB 2.071 34.564 32.500 -0.011 0.000 1.457 246 K HN 1.579 nan 8.250 nan 0.000 0.426 247 V N -1.510 118.185 119.914 -0.365 0.000 2.656 247 V HA 0.771 4.891 4.120 0.000 0.000 0.307 247 V C -1.028 174.917 176.094 -0.249 0.000 1.051 247 V CA -0.891 61.112 62.300 -0.495 0.000 0.893 247 V CB 1.325 32.722 31.823 -0.711 0.000 0.999 247 V HN 0.854 nan 8.190 nan 0.000 0.426 248 K N 2.322 122.600 120.400 -0.203 0.000 2.385 248 K HA 0.847 5.167 4.320 0.000 0.000 0.248 248 K C -0.557 175.974 176.600 -0.115 0.000 0.955 248 K CA -1.031 55.180 56.287 -0.125 0.000 0.816 248 K CB 2.148 34.595 32.500 -0.088 0.000 1.250 248 K HN 0.583 nan 8.250 nan 0.000 0.434 249 V N 0.560 120.425 119.914 -0.081 0.000 3.083 249 V HA 0.136 4.256 4.120 0.000 0.000 0.303 249 V C 1.503 177.563 176.094 -0.057 0.000 1.151 249 V CA 0.892 63.153 62.300 -0.063 0.000 1.275 249 V CB -0.305 31.492 31.823 -0.044 0.000 0.950 249 V HN 1.160 nan 8.190 nan 0.000 0.506 250 G N 1.549 110.322 108.800 -0.046 0.000 2.245 250 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 250 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 250 G C -0.050 174.825 174.900 -0.043 0.000 0.985 250 G CA 0.352 45.431 45.100 -0.036 0.000 0.625 250 G HN 0.844 nan 8.290 nan 0.000 0.536 251 D N 1.189 121.548 120.400 -0.067 0.000 2.424 251 D HA 0.430 5.070 4.640 0.000 0.000 0.244 251 D C 0.667 176.937 176.300 -0.050 0.000 1.134 251 D CA 0.344 54.296 54.000 -0.079 0.000 0.881 251 D CB 0.872 41.578 40.800 -0.156 0.000 1.191 251 D HN 0.651 nan 8.370 nan 0.000 0.445 252 E N 1.267 121.454 120.200 -0.022 0.000 2.191 252 E HA 0.501 4.851 4.350 0.000 0.000 0.278 252 E C -1.015 175.605 176.600 0.033 0.000 0.972 252 E CA -0.817 55.586 56.400 0.004 0.000 0.804 252 E CB 1.174 30.878 29.700 0.007 0.000 1.110 252 E HN 0.213 nan 8.360 nan 0.000 0.394 253 V N 0.064 120.012 119.914 0.057 0.000 3.159 253 V HA 0.566 4.686 4.120 0.000 0.000 0.308 253 V C -0.762 175.379 176.094 0.079 0.000 1.190 253 V CA -1.106 61.261 62.300 0.111 0.000 1.037 253 V CB 1.727 33.675 31.823 0.208 0.000 1.060 253 V HN 0.796 nan 8.190 nan 0.000 0.437 254 E N 1.663 121.907 120.200 0.074 0.000 2.204 254 E HA 0.606 4.956 4.350 0.000 0.000 0.276 254 E C -0.992 175.625 176.600 0.028 0.000 0.974 254 E CA -0.774 55.648 56.400 0.036 0.000 0.815 254 E CB 2.244 31.953 29.700 0.016 0.000 1.119 254 E HN 0.668 nan 8.360 nan 0.000 0.393 255 I N 2.834 123.412 120.570 0.013 0.000 2.291 255 I HA 0.243 4.413 4.170 0.000 0.000 0.290 255 I C -0.506 175.599 176.117 -0.020 0.000 1.050 255 I CA -0.696 60.605 61.300 0.002 0.000 1.245 255 I CB 0.624 38.626 38.000 0.004 0.000 1.405 255 I HN 0.107 nan 8.210 nan 0.000 0.478 256 V N 5.357 125.250 119.914 -0.035 0.000 2.459 256 V HA 0.916 5.036 4.120 0.000 0.000 0.295 256 V C 0.535 176.589 176.094 -0.067 0.000 1.029 256 V CA -0.205 62.062 62.300 -0.056 0.000 0.874 256 V CB 1.234 33.019 31.823 -0.064 0.000 0.985 256 V HN 1.100 nan 8.190 nan 0.000 0.438 257 G N 2.854 111.607 108.800 -0.078 0.000 2.515 257 G HA2 0.084 4.044 3.960 0.000 0.000 0.686 257 G HA3 0.084 4.044 3.960 0.000 0.000 0.686 257 G C -0.171 174.689 174.900 -0.068 0.000 1.274 257 G CA -0.454 44.593 45.100 -0.089 0.000 0.874 257 G HN 1.185 nan 8.290 nan 0.000 0.631 258 L N -2.015 119.167 121.223 -0.068 0.000 4.373 258 L HA -0.320 4.020 4.340 0.000 0.000 0.371 258 L C 2.039 178.886 176.870 -0.038 0.000 1.222 258 L CA 2.402 57.215 54.840 -0.045 0.000 2.643 258 L CB -1.866 40.174 42.059 -0.032 0.000 1.094 258 L HN 2.373 nan 8.230 nan 0.000 0.692 259 A N 0.939 123.736 122.820 -0.038 0.000 2.346 259 A HA 0.444 4.764 4.320 0.000 0.000 0.252 259 A C -0.754 176.806 177.584 -0.040 0.000 1.089 259 A CA -0.116 51.902 52.037 -0.032 0.000 0.797 259 A CB -0.126 18.858 19.000 -0.027 0.000 1.047 259 A HN 0.317 nan 8.150 nan 0.000 0.494 260 P HA -0.011 nan 4.420 nan 0.000 0.226 260 P C 0.150 177.426 177.300 -0.041 0.000 1.153 260 P CA 1.141 64.220 63.100 -0.035 0.000 0.777 260 P CB 0.411 32.095 31.700 -0.026 0.000 0.794 261 E N -1.771 118.405 120.200 -0.040 0.000 2.412 261 E HA 0.288 4.638 4.350 0.000 0.000 0.279 261 E C -0.929 175.647 176.600 -0.040 0.000 0.984 261 E CA -0.609 55.767 56.400 -0.041 0.000 0.788 261 E CB 1.897 31.578 29.700 -0.031 0.000 1.277 261 E HN -0.295 nan 8.360 nan 0.000 0.455 262 T N 1.809 116.338 114.554 -0.042 0.000 2.817 262 T HA 0.336 4.686 4.350 0.000 0.000 0.293 262 T C -0.098 174.590 174.700 -0.021 0.000 0.964 262 T CA -0.106 61.973 62.100 -0.035 0.000 1.085 262 T CB 0.590 69.434 68.868 -0.038 0.000 0.921 262 T HN 0.205 nan 8.240 nan 0.000 0.502 263 R N 1.832 122.324 120.500 -0.014 0.000 2.604 263 R HA 0.498 4.838 4.340 0.000 0.000 0.287 263 R C -0.317 175.985 176.300 0.004 0.000 0.970 263 R CA -0.776 55.321 56.100 -0.005 0.000 0.946 263 R CB 1.271 31.570 30.300 -0.002 0.000 1.127 263 R HN 0.467 nan 8.270 nan 0.000 0.473 264 K N 0.925 121.329 120.400 0.007 0.000 2.164 264 K HA 0.421 4.741 4.320 0.000 0.000 0.258 264 K C -0.816 175.793 176.600 0.015 0.000 0.951 264 K CA -0.365 55.931 56.287 0.014 0.000 0.844 264 K CB 1.826 34.333 32.500 0.011 0.000 1.099 264 K HN 0.757 nan 8.250 nan 0.000 0.435 265 T N -2.176 112.391 114.554 0.021 0.000 2.647 265 T HA 0.498 4.848 4.350 0.000 0.000 0.295 265 T C -1.013 173.697 174.700 0.016 0.000 1.126 265 T CA -0.795 61.316 62.100 0.018 0.000 1.040 265 T CB 1.074 69.955 68.868 0.022 0.000 1.472 265 T HN 0.179 nan 8.240 nan 0.000 0.500 266 V N 1.182 121.102 119.914 0.009 0.000 2.588 266 V HA 0.500 4.620 4.120 0.000 0.000 0.304 266 V C -0.159 175.932 176.094 -0.005 0.000 1.042 266 V CA -0.903 61.396 62.300 -0.001 0.000 0.877 266 V CB 1.932 33.751 31.823 -0.006 0.000 0.996 266 V HN 0.881 nan 8.190 nan 0.000 0.425 267 V N 4.254 124.157 119.914 -0.019 0.000 2.585 267 V HA 0.158 4.278 4.120 0.000 0.000 0.296 267 V C 1.345 177.424 176.094 -0.025 0.000 1.035 267 V CA 0.895 63.181 62.300 -0.024 0.000 1.084 267 V CB 1.127 32.915 31.823 -0.058 0.000 0.953 267 V HN 1.113 nan 8.190 nan 0.000 0.483 268 T N -0.011 114.534 114.554 -0.015 0.000 3.084 268 T HA 0.487 4.837 4.350 0.000 0.000 0.270 268 T C 0.458 175.148 174.700 -0.016 0.000 1.008 268 T CA 0.293 62.385 62.100 -0.014 0.000 0.900 268 T CB 0.317 69.181 68.868 -0.006 0.000 1.084 268 T HN 1.177 nan 8.240 nan 0.000 0.538 269 G N 0.706 109.494 108.800 -0.020 0.000 2.139 269 G HA2 0.480 4.440 3.960 0.000 0.000 0.315 269 G HA3 0.480 4.440 3.960 0.000 0.000 0.315 269 G C -1.000 173.884 174.900 -0.026 0.000 1.599 269 G CA -0.580 44.507 45.100 -0.022 0.000 0.960 269 G HN 0.237 nan 8.290 nan 0.000 0.615 270 V N 1.009 120.902 119.914 -0.035 0.000 3.513 270 V HA 0.925 5.045 4.120 0.000 0.000 0.297 270 V C 0.489 176.560 176.094 -0.038 0.000 1.058 270 V CA -0.435 61.841 62.300 -0.040 0.000 1.003 270 V CB 1.774 33.567 31.823 -0.050 0.000 1.236 270 V HN 1.034 nan 8.190 nan 0.000 0.436 271 E N 0.302 120.474 120.200 -0.046 0.000 2.720 271 E HA 0.441 4.791 4.350 0.000 0.000 0.298 271 E C -1.542 175.013 176.600 -0.074 0.000 1.150 271 E CA -0.441 55.930 56.400 -0.048 0.000 0.921 271 E CB 1.015 30.688 29.700 -0.046 0.000 1.164 271 E HN 0.706 nan 8.360 nan 0.000 0.447 272 M N 3.432 122.984 119.600 -0.079 0.000 2.490 272 M HA 0.341 4.821 4.480 0.000 0.000 0.286 272 M C -1.250 175.003 176.300 -0.078 0.000 1.185 272 M CA -0.209 54.994 55.300 -0.162 0.000 0.912 272 M CB 1.461 33.912 32.600 -0.248 0.000 1.744 272 M HN 0.878 nan 8.290 nan 0.000 0.494 273 H N 3.327 122.381 119.070 -0.027 0.000 2.741 273 H HA -0.229 4.327 4.556 0.000 0.000 0.305 273 H C 0.530 175.844 175.328 -0.024 0.000 1.169 273 H CA 1.278 57.312 56.048 -0.023 0.000 1.144 273 H CB -1.062 28.690 29.762 -0.018 0.000 1.397 273 H HN 0.855 nan 8.280 nan 0.000 0.409 274 R N -2.600 117.932 120.500 0.053 0.000 1.656 274 R HA -0.226 4.114 4.340 0.000 0.000 0.093 274 R C 0.376 176.685 176.300 0.015 0.000 0.929 274 R CA 2.027 58.139 56.100 0.021 0.000 1.941 274 R CB -1.205 29.111 30.300 0.025 0.000 0.482 274 R HN 0.389 nan 8.270 nan 0.000 0.706 275 K N 2.823 123.244 120.400 0.035 0.000 2.285 275 K HA 0.152 4.472 4.320 0.000 0.000 0.255 275 K C 0.608 177.213 176.600 0.008 0.000 1.000 275 K CA 0.588 56.889 56.287 0.023 0.000 0.887 275 K CB 0.116 32.637 32.500 0.036 0.000 0.997 275 K HN 0.119 nan 8.250 nan 0.000 0.510 276 T N 0.168 114.723 114.554 0.002 0.000 2.887 276 T HA 0.235 4.585 4.350 0.000 0.000 0.371 276 T C -0.066 174.629 174.700 -0.008 0.000 1.126 276 T CA -0.296 61.799 62.100 -0.007 0.000 1.043 276 T CB 0.057 68.921 68.868 -0.007 0.000 1.362 276 T HN 0.469 nan 8.240 nan 0.000 0.525 277 L N 0.283 121.498 121.223 -0.014 0.000 3.729 277 L HA 0.220 4.560 4.340 0.000 0.000 0.263 277 L C 0.033 176.888 176.870 -0.024 0.000 0.992 277 L CA -0.269 54.561 54.840 -0.017 0.000 1.118 277 L CB 1.296 43.339 42.059 -0.026 0.000 1.885 277 L HN 0.569 nan 8.230 nan 0.000 0.531 278 Q N 1.496 121.283 119.800 -0.022 0.000 2.137 278 Q HA 0.220 4.560 4.340 0.000 0.000 0.198 278 Q C -0.104 175.872 176.000 -0.040 0.000 0.960 278 Q CA 1.348 57.135 55.803 -0.028 0.000 0.847 278 Q CB 0.348 29.074 28.738 -0.021 0.000 0.915 278 Q HN 0.593 nan 8.270 nan 0.000 0.448 279 E N -0.763 119.413 120.200 -0.040 0.000 2.314 279 E HA 0.530 4.880 4.350 0.000 0.000 0.272 279 E C -1.235 175.334 176.600 -0.051 0.000 0.884 279 E CA -0.752 55.616 56.400 -0.054 0.000 0.753 279 E CB 1.701 31.373 29.700 -0.046 0.000 1.213 279 E HN 0.230 nan 8.360 nan 0.000 0.432 280 G N 3.829 112.586 108.800 -0.072 0.000 2.322 280 G HA2 0.538 4.498 3.960 0.000 0.000 0.309 280 G HA3 0.538 4.498 3.960 0.000 0.000 0.309 280 G C -0.612 174.277 174.900 -0.018 0.000 1.121 280 G CA -0.296 44.777 45.100 -0.046 0.000 0.886 280 G HN 0.390 nan 8.290 nan 0.000 0.447 281 I N 1.565 122.143 120.570 0.013 0.000 2.646 281 I HA 0.463 4.633 4.170 0.000 0.000 0.299 281 I C 0.839 176.990 176.117 0.056 0.000 1.036 281 I CA -1.015 60.306 61.300 0.035 0.000 1.074 281 I CB 2.083 40.093 38.000 0.018 0.000 1.258 281 I HN 0.627 nan 8.210 nan 0.000 0.430 282 A N 4.058 126.924 122.820 0.076 0.000 2.600 282 A HA 0.282 4.602 4.320 0.000 0.000 0.253 282 A C 1.176 178.785 177.584 0.041 0.000 0.997 282 A CA 1.334 53.411 52.037 0.068 0.000 0.820 282 A CB -0.649 18.387 19.000 0.060 0.000 0.888 282 A HN 1.445 nan 8.150 nan 0.000 0.508 283 G N 2.156 110.977 108.800 0.035 0.000 2.284 283 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 283 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 283 G C -0.047 174.861 174.900 0.014 0.000 1.009 283 G CA 0.243 45.355 45.100 0.021 0.000 0.625 283 G HN 0.834 nan 8.290 nan 0.000 0.501 284 D N 1.773 122.181 120.400 0.015 0.000 2.351 284 D HA 0.308 4.948 4.640 0.000 0.000 0.251 284 D C 0.176 176.465 176.300 -0.018 0.000 1.137 284 D CA -0.046 53.948 54.000 -0.010 0.000 0.879 284 D CB 0.400 41.194 40.800 -0.010 0.000 1.181 284 D HN 0.353 nan 8.370 nan 0.000 0.448 285 N N 2.167 120.834 118.700 -0.055 0.000 2.521 285 N HA 0.138 4.878 4.740 0.000 0.000 0.236 285 N C 0.340 175.795 175.510 -0.091 0.000 1.067 285 N CA -0.258 52.757 53.050 -0.058 0.000 0.939 285 N CB 1.293 39.743 38.487 -0.061 0.000 1.201 285 N HN 0.226 nan 8.380 nan 0.000 0.511 286 V N -0.257 119.626 119.914 -0.053 0.000 3.815 286 V HA 0.934 5.054 4.120 0.000 0.000 0.284 286 V C 0.551 176.611 176.094 -0.056 0.000 1.266 286 V CA -0.745 61.517 62.300 -0.064 0.000 0.923 286 V CB 1.106 32.909 31.823 -0.033 0.000 1.267 286 V HN 0.433 nan 8.190 nan 0.000 0.461 287 G N 0.391 109.161 108.800 -0.051 0.000 2.711 287 G HA2 0.627 4.587 3.960 0.000 0.000 0.288 287 G HA3 0.627 4.587 3.960 0.000 0.000 0.288 287 G C -1.428 173.459 174.900 -0.022 0.000 1.451 287 G CA -0.700 44.370 45.100 -0.049 0.000 1.186 287 G HN 0.755 nan 8.290 nan 0.000 0.560 288 L N 1.497 122.724 121.223 0.006 0.000 2.330 288 L HA 0.610 4.950 4.340 0.000 0.000 0.271 288 L C -0.478 176.402 176.870 0.016 0.000 1.013 288 L CA -1.117 53.729 54.840 0.010 0.000 0.816 288 L CB 2.205 44.283 42.059 0.032 0.000 1.287 288 L HN 0.283 nan 8.230 nan 0.000 0.435 289 L N 2.901 124.128 121.223 0.008 0.000 2.255 289 L HA 0.394 4.734 4.340 0.000 0.000 0.289 289 L C -0.445 176.435 176.870 0.016 0.000 1.046 289 L CA 0.068 54.916 54.840 0.014 0.000 0.816 289 L CB 1.046 43.108 42.059 0.005 0.000 1.197 289 L HN 0.356 nan 8.230 nan 0.000 0.427 290 L N 4.227 125.467 121.223 0.027 0.000 2.292 290 L HA 0.475 4.815 4.340 0.000 0.000 0.284 290 L C 0.374 177.256 176.870 0.020 0.000 1.065 290 L CA -0.379 54.477 54.840 0.026 0.000 0.806 290 L CB 0.913 42.993 42.059 0.035 0.000 1.175 290 L HN 0.512 nan 8.230 nan 0.000 0.431 291 R N 2.687 123.195 120.500 0.014 0.000 2.196 291 R HA 0.444 4.784 4.340 0.000 0.000 0.340 291 R C 0.551 176.857 176.300 0.010 0.000 1.043 291 R CA 0.416 56.523 56.100 0.010 0.000 0.883 291 R CB 0.569 30.872 30.300 0.005 0.000 1.078 291 R HN 0.877 nan 8.270 nan 0.000 0.462 292 G N 2.423 111.229 108.800 0.011 0.000 2.204 292 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 292 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 292 G C -0.672 174.233 174.900 0.010 0.000 1.062 292 G CA -0.024 45.081 45.100 0.009 0.000 0.798 292 G HN 0.504 nan 8.290 nan 0.000 0.496 293 V N 1.256 121.178 119.914 0.013 0.000 2.483 293 V HA 0.686 4.806 4.120 0.000 0.000 0.297 293 V C 0.969 177.071 176.094 0.014 0.000 1.027 293 V CA -0.234 62.075 62.300 0.014 0.000 0.855 293 V CB 1.722 33.556 31.823 0.018 0.000 0.995 293 V HN 1.146 nan 8.190 nan 0.000 0.424 294 S N 5.290 120.996 115.700 0.009 0.000 2.576 294 S HA 0.122 4.592 4.470 0.000 0.000 0.272 294 S C 1.060 175.665 174.600 0.008 0.000 1.352 294 S CA -0.000 58.203 58.200 0.006 0.000 1.021 294 S CB 0.520 63.721 63.200 0.002 0.000 0.887 294 S HN 0.752 nan 8.310 nan 0.000 0.542 295 R N 0.125 120.627 120.500 0.004 0.000 2.339 295 R HA -0.005 4.335 4.340 0.000 0.000 0.199 295 R C 1.106 177.402 176.300 -0.006 0.000 1.018 295 R CA 1.068 57.168 56.100 0.000 0.000 1.036 295 R CB -0.100 30.193 30.300 -0.012 0.000 0.899 295 R HN 0.806 nan 8.270 nan 0.000 0.473 296 E N -0.129 120.069 120.200 -0.004 0.000 2.132 296 E HA -0.033 4.317 4.350 0.000 0.000 0.193 296 E C 1.163 177.761 176.600 -0.003 0.000 0.951 296 E CA 0.610 57.006 56.400 -0.006 0.000 0.843 296 E CB 0.268 29.964 29.700 -0.007 0.000 0.807 296 E HN 0.275 nan 8.360 nan 0.000 0.467 297 E N -0.034 120.166 120.200 -0.000 0.000 2.396 297 E HA -0.074 4.276 4.350 0.000 0.000 0.200 297 E C -0.436 176.166 176.600 0.003 0.000 1.023 297 E CA 0.430 56.830 56.400 0.001 0.000 0.857 297 E CB 0.287 29.988 29.700 0.002 0.000 0.775 297 E HN -0.045 nan 8.360 nan 0.000 0.525 298 V N 1.319 121.237 119.914 0.008 0.000 2.638 298 V HA 0.259 4.379 4.120 0.000 0.000 0.306 298 V C -0.463 175.640 176.094 0.014 0.000 1.052 298 V CA -0.793 61.516 62.300 0.014 0.000 0.885 298 V CB 1.882 33.721 31.823 0.027 0.000 0.999 298 V HN 0.143 nan 8.190 nan 0.000 0.424 299 E N 3.862 124.069 120.200 0.013 0.000 2.413 299 E HA 0.547 4.897 4.350 0.000 0.000 0.277 299 E C -0.631 175.981 176.600 0.019 0.000 0.958 299 E CA -1.217 55.191 56.400 0.014 0.000 0.779 299 E CB 2.201 31.903 29.700 0.005 0.000 1.278 299 E HN 0.533 nan 8.360 nan 0.000 0.456 300 R N 0.208 120.724 120.500 0.027 0.000 2.583 300 R HA 0.169 4.509 4.340 0.000 0.000 0.274 300 R C 0.904 177.214 176.300 0.016 0.000 0.998 300 R CA 2.078 58.197 56.100 0.032 0.000 1.081 300 R CB -0.235 30.090 30.300 0.043 0.000 0.940 300 R HN 0.928 nan 8.270 nan 0.000 0.413 301 G N 2.002 110.805 108.800 0.004 0.000 2.284 301 G HA2 -0.291 3.669 3.960 0.000 0.000 0.230 301 G HA3 -0.291 3.669 3.960 0.000 0.000 0.230 301 G C -0.023 174.859 174.900 -0.029 0.000 1.021 301 G CA 0.291 45.382 45.100 -0.016 0.000 0.619 301 G HN 0.641 nan 8.290 nan 0.000 0.510 302 Q N 0.057 119.843 119.800 -0.022 0.000 2.397 302 Q HA 0.636 4.976 4.340 0.000 0.000 0.193 302 Q C 0.379 176.354 176.000 -0.041 0.000 1.083 302 Q CA 0.049 55.831 55.803 -0.036 0.000 1.108 302 Q CB 1.781 30.504 28.738 -0.025 0.000 1.172 302 Q HN 1.082 nan 8.270 nan 0.000 0.617 303 V N -2.404 117.477 119.914 -0.054 0.000 3.007 303 V HA 0.638 4.758 4.120 0.000 0.000 0.311 303 V C -1.199 174.855 176.094 -0.066 0.000 1.120 303 V CA -1.108 61.149 62.300 -0.072 0.000 0.980 303 V CB 1.551 33.313 31.823 -0.102 0.000 1.033 303 V HN 0.587 nan 8.190 nan 0.000 0.429 304 L N 3.067 124.239 121.223 -0.085 0.000 2.317 304 L HA 1.012 5.352 4.340 0.000 0.000 0.281 304 L C 0.234 177.000 176.870 -0.173 0.000 1.024 304 L CA -0.309 54.513 54.840 -0.030 0.000 0.810 304 L CB 1.592 43.706 42.059 0.092 0.000 1.240 304 L HN 1.166 nan 8.230 nan 0.000 0.427 305 A N 2.255 125.044 122.820 -0.050 0.000 2.599 305 A HA 0.528 4.848 4.320 0.000 0.000 0.290 305 A C -1.217 176.446 177.584 0.131 0.000 1.101 305 A CA -0.841 51.120 52.037 -0.126 0.000 0.674 305 A CB 1.447 20.351 19.000 -0.160 0.000 1.277 305 A HN 0.665 nan 8.150 nan 0.000 0.419 306 K N 0.940 121.449 120.400 0.181 0.000 2.484 306 K HA 0.311 4.631 4.320 0.000 0.000 0.280 306 K C -2.454 174.203 176.600 0.094 0.000 1.013 306 K CA -0.475 55.929 56.287 0.195 0.000 1.029 306 K CB 0.109 32.709 32.500 0.166 0.000 0.902 306 K HN 0.264 nan 8.250 nan 0.000 0.481 307 P HA -0.004 nan 4.420 nan 0.000 0.262 307 P C 0.291 177.611 177.300 0.034 0.000 1.182 307 P CA 1.261 64.389 63.100 0.047 0.000 0.761 307 P CB 0.689 32.413 31.700 0.041 0.000 0.795 308 G N 2.831 111.644 108.800 0.021 0.000 2.155 308 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 308 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 308 G C 1.133 176.044 174.900 0.017 0.000 0.983 308 G CA 0.667 45.776 45.100 0.015 0.000 0.676 308 G HN 0.596 nan 8.290 nan 0.000 0.528 309 S N -1.192 114.518 115.700 0.017 0.000 2.470 309 S HA 0.524 4.994 4.470 0.000 0.000 0.225 309 S C 0.829 175.432 174.600 0.005 0.000 1.006 309 S CA 1.073 59.281 58.200 0.013 0.000 0.934 309 S CB 0.459 63.669 63.200 0.015 0.000 0.778 309 S HN 1.549 nan 8.310 nan 0.000 0.517 310 I N 0.651 121.220 120.570 -0.001 0.000 2.841 310 I HA 0.458 4.628 4.170 0.000 0.000 0.298 310 I C -1.679 174.440 176.117 0.003 0.000 1.304 310 I CA -0.312 60.989 61.300 0.002 0.000 1.019 310 I CB 2.055 40.039 38.000 -0.026 0.000 1.282 310 I HN 0.063 nan 8.210 nan 0.000 0.432 311 T N 6.457 121.040 114.554 0.048 0.000 2.912 311 T HA 0.625 4.975 4.350 0.000 0.000 0.288 311 T C -2.848 171.784 174.700 -0.113 0.000 1.030 311 T CA -1.374 60.721 62.100 -0.009 0.000 1.020 311 T CB 1.718 70.651 68.868 0.108 0.000 1.056 311 T HN 0.397 nan 8.240 nan 0.000 0.480 312 P HA 0.617 nan 4.420 nan 0.000 0.284 312 P C -1.247 175.560 177.300 -0.822 0.000 1.258 312 P CA -0.385 62.495 63.100 -0.366 0.000 0.824 312 P CB 1.093 32.641 31.700 -0.255 0.000 1.038 313 H N -1.026 117.975 119.070 -0.115 0.000 2.918 313 H HA 0.457 5.013 4.556 0.000 0.000 0.303 313 H C 0.466 175.739 175.328 -0.092 0.000 1.380 313 H CA -0.301 55.694 56.048 -0.087 0.000 1.134 313 H CB 1.494 31.205 29.762 -0.085 0.000 1.842 313 H HN 0.377 nan 8.280 nan 0.000 0.533 314 T N -2.847 111.775 114.554 0.113 0.000 3.074 314 T HA 0.301 4.651 4.350 0.000 0.000 0.258 314 T C -0.019 174.746 174.700 0.108 0.000 0.891 314 T CA -0.330 61.806 62.100 0.060 0.000 0.867 314 T CB 0.441 69.319 68.868 0.016 0.000 1.261 314 T HN 0.237 nan 8.240 nan 0.000 0.537 315 K N 1.770 122.243 120.400 0.122 0.000 2.235 315 K HA 0.705 5.025 4.320 0.000 0.000 0.266 315 K C -1.250 175.451 176.600 0.168 0.000 0.980 315 K CA -0.908 55.418 56.287 0.064 0.000 0.849 315 K CB 1.449 33.958 32.500 0.016 0.000 1.098 315 K HN 0.436 nan 8.250 nan 0.000 0.445 316 F N -1.170 118.743 119.950 -0.061 0.000 2.713 316 F HA 0.473 5.000 4.527 0.000 0.000 0.311 316 F C -1.056 174.763 175.800 0.031 0.000 1.141 316 F CA -1.200 56.777 58.000 -0.038 0.000 0.939 316 F CB 1.332 40.292 39.000 -0.065 0.000 1.325 316 F HN 0.404 nan 8.300 nan 0.000 0.453 317 E N 1.415 121.756 120.200 0.236 0.000 2.212 317 E HA 0.804 5.154 4.350 0.000 0.000 0.270 317 E C -1.561 175.270 176.600 0.386 0.000 0.956 317 E CA -1.148 55.362 56.400 0.183 0.000 0.825 317 E CB 1.995 31.778 29.700 0.138 0.000 1.167 317 E HN 1.111 nan 8.360 nan 0.000 0.400 318 A N 2.140 125.146 122.820 0.309 0.000 2.574 318 A HA 0.439 4.759 4.320 0.000 0.000 0.297 318 A C -1.202 176.434 177.584 0.086 0.000 1.062 318 A CA -0.609 51.638 52.037 0.350 0.000 0.686 318 A CB 1.968 21.394 19.000 0.711 0.000 1.285 318 A HN 0.422 nan 8.150 nan 0.000 0.403 319 S N 0.699 116.441 115.700 0.071 0.000 2.480 319 S HA 0.717 5.187 4.470 0.000 0.000 0.286 319 S C -0.582 173.986 174.600 -0.054 0.000 1.180 319 S CA -0.328 57.855 58.200 -0.028 0.000 1.075 319 S CB 0.409 63.612 63.200 0.004 0.000 0.996 319 S HN 1.162 nan 8.310 nan 0.000 0.487 320 V N 4.477 124.323 119.914 -0.113 0.000 3.130 320 V HA 0.581 4.701 4.120 0.000 0.000 0.310 320 V C -1.501 174.623 176.094 0.049 0.000 1.158 320 V CA -0.904 61.362 62.300 -0.057 0.000 1.029 320 V CB 2.030 33.770 31.823 -0.137 0.000 1.057 320 V HN 0.867 nan 8.190 nan 0.000 0.436 321 Y N 3.063 123.336 120.300 -0.046 0.000 2.373 321 Y HA 0.710 5.260 4.550 0.000 0.000 0.336 321 Y C -1.067 174.847 175.900 0.023 0.000 0.979 321 Y CA -1.293 56.791 58.100 -0.027 0.000 1.080 321 Y CB 1.426 39.853 38.460 -0.055 0.000 1.190 321 Y HN 0.440 nan 8.280 nan 0.000 0.446 322 I N 7.100 127.199 120.570 -0.785 0.000 2.336 322 I HA 0.208 4.378 4.170 0.000 0.000 0.292 322 I C 0.014 175.606 176.117 -0.875 0.000 0.991 322 I CA -0.879 60.067 61.300 -0.590 0.000 1.227 322 I CB 1.081 38.959 38.000 -0.203 0.000 1.366 322 I HN 0.597 nan 8.210 nan 0.000 0.466 323 L N 5.657 126.577 121.223 -0.506 0.000 2.506 323 L HA 0.036 4.376 4.340 0.000 0.000 0.281 323 L C 1.029 177.797 176.870 -0.171 0.000 1.228 323 L CA 0.438 55.114 54.840 -0.273 0.000 0.850 323 L CB 0.142 42.153 42.059 -0.079 0.000 1.110 323 L HN 0.599 nan 8.230 nan 0.000 0.496 324 K N 1.835 122.197 120.400 -0.063 0.000 2.102 324 K HA 0.044 4.364 4.320 0.000 0.000 0.244 324 K C 0.860 177.457 176.600 -0.005 0.000 1.021 324 K CA -0.430 55.841 56.287 -0.026 0.000 0.913 324 K CB 1.038 33.550 32.500 0.021 0.000 1.062 324 K HN 0.414 nan 8.250 nan 0.000 0.485 325 K N 1.357 121.762 120.400 0.008 0.000 2.025 325 K HA -0.199 4.121 4.320 0.000 0.000 0.207 325 K C 1.753 178.364 176.600 0.019 0.000 1.049 325 K CA 1.690 57.994 56.287 0.029 0.000 0.933 325 K CB 0.022 32.554 32.500 0.052 0.000 0.714 325 K HN 0.596 nan 8.250 nan 0.000 0.438 326 E N 0.730 120.940 120.200 0.016 0.000 2.273 326 E HA -0.218 4.132 4.350 0.000 0.000 0.198 326 E C 0.488 177.096 176.600 0.015 0.000 1.002 326 E CA 1.369 57.777 56.400 0.013 0.000 0.828 326 E CB 0.082 29.790 29.700 0.014 0.000 0.747 326 E HN 0.539 nan 8.360 nan 0.000 0.491 327 E N -1.185 119.028 120.200 0.021 0.000 2.444 327 E HA 0.162 4.512 4.350 0.000 0.000 0.191 327 E C 0.750 177.360 176.600 0.017 0.000 1.041 327 E CA 0.304 56.720 56.400 0.026 0.000 0.883 327 E CB 0.753 30.485 29.700 0.053 0.000 1.024 327 E HN 0.365 nan 8.360 nan 0.000 0.470 328 G N 1.209 110.015 108.800 0.011 0.000 2.132 328 G HA2 -0.234 3.726 3.960 0.000 0.000 0.234 328 G HA3 -0.234 3.726 3.960 0.000 0.000 0.234 328 G C 0.456 175.363 174.900 0.010 0.000 0.989 328 G CA -0.220 44.883 45.100 0.006 0.000 0.676 328 G HN 0.497 nan 8.290 nan 0.000 0.522 329 G N -0.845 107.963 108.800 0.013 0.000 2.606 329 G HA2 0.651 4.611 3.960 0.000 0.000 0.262 329 G HA3 0.651 4.611 3.960 0.000 0.000 0.262 329 G C 0.508 175.440 174.900 0.053 0.000 1.394 329 G CA -0.640 44.468 45.100 0.013 0.000 1.044 329 G HN 0.503 nan 8.290 nan 0.000 0.553 330 R N -0.720 119.813 120.500 0.055 0.000 2.944 330 R HA 0.145 4.485 4.340 0.000 0.000 0.279 330 R C 0.688 177.055 176.300 0.112 0.000 1.048 330 R CA 0.272 56.431 56.100 0.098 0.000 1.196 330 R CB 0.087 30.394 30.300 0.012 0.000 1.134 330 R HN 0.818 nan 8.270 nan 0.000 0.525 331 H N -2.192 116.865 119.070 -0.021 0.000 3.230 331 H HA 0.182 4.738 4.556 0.000 0.000 0.259 331 H C -0.455 174.854 175.328 -0.032 0.000 1.195 331 H CA -0.136 55.897 56.048 -0.025 0.000 1.112 331 H CB 0.441 30.195 29.762 -0.014 0.000 1.638 331 H HN 0.576 nan 8.280 nan 0.000 0.624 332 T N -2.458 111.854 114.554 -0.403 0.000 2.821 332 T HA 0.597 4.947 4.350 0.000 0.000 0.306 332 T C 0.468 175.014 174.700 -0.257 0.000 1.313 332 T CA -0.344 61.568 62.100 -0.314 0.000 1.012 332 T CB 2.200 70.847 68.868 -0.368 0.000 1.298 332 T HN 0.265 nan 8.240 nan 0.000 0.502 333 G N 0.089 108.719 108.800 -0.284 0.000 2.508 333 G HA2 0.706 4.666 3.960 0.000 0.000 0.278 333 G HA3 0.706 4.666 3.960 0.000 0.000 0.278 333 G C -0.830 173.821 174.900 -0.416 0.000 1.389 333 G CA -0.689 44.164 45.100 -0.411 0.000 1.050 333 G HN 1.209 nan 8.290 nan 0.000 0.522 334 F N -3.352 116.223 119.950 -0.625 0.000 2.713 334 F HA 0.769 5.296 4.527 0.000 0.000 0.311 334 F C -1.653 173.725 175.800 -0.702 0.000 1.141 334 F CA -2.195 55.418 58.000 -0.646 0.000 0.939 334 F CB 0.913 39.535 39.000 -0.631 0.000 1.325 334 F HN 0.364 nan 8.300 nan 0.000 0.453 335 F N -0.593 119.499 119.950 0.236 0.000 2.671 335 F HA 0.686 5.213 4.527 0.000 0.000 0.373 335 F C 0.665 176.619 175.800 0.257 0.000 1.122 335 F CA -1.400 56.690 58.000 0.149 0.000 1.082 335 F CB 0.916 39.965 39.000 0.082 0.000 1.399 335 F HN 0.542 nan 8.300 nan 0.000 0.509 336 T N 0.431 115.210 114.554 0.374 0.000 2.930 336 T HA 0.395 4.745 4.350 0.000 0.000 0.306 336 T C 0.774 175.602 174.700 0.214 0.000 1.045 336 T CA 1.440 63.675 62.100 0.225 0.000 1.134 336 T CB 0.225 69.179 68.868 0.143 0.000 0.961 336 T HN 0.982 nan 8.240 nan 0.000 0.545 337 G N 2.408 111.290 108.800 0.137 0.000 2.218 337 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 337 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 337 G C 0.010 174.979 174.900 0.114 0.000 0.994 337 G CA -0.139 45.020 45.100 0.099 0.000 0.637 337 G HN 0.800 nan 8.290 nan 0.000 0.505 338 Y N 2.034 122.330 120.300 -0.006 0.000 2.712 338 Y HA 0.472 5.022 4.550 0.000 0.000 0.333 338 Y C 0.922 176.717 175.900 -0.177 0.000 1.225 338 Y CA 0.202 58.206 58.100 -0.160 0.000 1.499 338 Y CB 0.380 38.536 38.460 -0.505 0.000 1.288 338 Y HN 0.238 nan 8.280 nan 0.000 0.575 339 R N 7.896 128.058 120.500 -0.563 0.000 2.653 339 R HA 0.292 4.632 4.340 0.000 0.000 0.269 339 R C -2.655 173.335 176.300 -0.518 0.000 1.603 339 R CA -1.635 54.207 56.100 -0.430 0.000 1.671 339 R CB 0.422 30.616 30.300 -0.175 0.000 1.300 339 R HN 0.504 nan 8.270 nan 0.000 0.668 340 P HA 0.148 nan 4.420 nan 0.000 0.333 340 P C -0.895 176.158 177.300 -0.413 0.000 1.315 340 P CA -0.282 62.413 63.100 -0.676 0.000 0.746 340 P CB 0.674 31.827 31.700 -0.911 0.000 1.575 341 Q N -0.939 118.638 119.800 -0.373 0.000 2.331 341 Q HA 0.456 4.796 4.340 0.000 0.000 0.267 341 Q C -1.195 174.646 176.000 -0.265 0.000 1.006 341 Q CA -0.308 55.398 55.803 -0.161 0.000 0.818 341 Q CB 0.807 29.511 28.738 -0.056 0.000 1.276 341 Q HN 0.330 nan 8.270 nan 0.000 0.450 342 F N 2.376 122.348 119.950 0.037 0.000 2.361 342 F HA 0.210 4.737 4.527 0.000 0.000 0.364 342 F C -0.085 175.704 175.800 -0.017 0.000 1.120 342 F CA -0.848 57.128 58.000 -0.040 0.000 1.102 342 F CB 0.734 39.694 39.000 -0.066 0.000 1.183 342 F HN 0.398 nan 8.300 nan 0.000 0.476 343 Y N 4.993 125.267 120.300 -0.043 0.000 2.518 343 Y HA 0.414 4.964 4.550 0.000 0.000 0.344 343 Y C -1.256 174.582 175.900 -0.104 0.000 0.982 343 Y CA -1.217 56.880 58.100 -0.006 0.000 1.234 343 Y CB -0.071 38.395 38.460 0.009 0.000 1.114 343 Y HN 0.387 nan 8.280 nan 0.000 0.515 344 F N 6.934 126.764 119.950 -0.199 0.000 2.350 344 F HA 0.421 4.948 4.527 0.000 0.000 0.365 344 F C 1.020 176.588 175.800 -0.388 0.000 1.122 344 F CA -0.392 57.497 58.000 -0.185 0.000 1.139 344 F CB 0.792 39.717 39.000 -0.126 0.000 1.220 344 F HN 0.685 nan 8.300 nan 0.000 0.499 345 R N -0.060 120.332 120.500 -0.180 0.000 1.300 345 R HA -0.303 4.037 4.340 0.000 0.000 0.029 345 R C 1.717 177.828 176.300 -0.316 0.000 0.959 345 R CA 2.479 58.493 56.100 -0.143 0.000 1.961 345 R CB -1.418 28.853 30.300 -0.048 0.000 0.177 345 R HN 0.687 nan 8.270 nan 0.000 0.727 346 T N -2.897 111.438 114.554 -0.364 0.000 2.955 346 T HA 0.213 4.563 4.350 0.000 0.000 0.251 346 T C 0.475 175.033 174.700 -0.237 0.000 1.002 346 T CA 0.679 62.656 62.100 -0.205 0.000 0.970 346 T CB 0.644 69.496 68.868 -0.026 0.000 1.091 346 T HN 0.566 nan 8.240 nan 0.000 0.495 347 T N -0.046 114.272 114.554 -0.393 0.000 2.883 347 T HA 0.615 4.965 4.350 0.000 0.000 0.296 347 T C -1.652 173.081 174.700 0.056 0.000 1.117 347 T CA -0.881 61.202 62.100 -0.028 0.000 1.006 347 T CB 1.785 70.691 68.868 0.063 0.000 1.191 347 T HN -0.083 nan 8.240 nan 0.000 0.508 348 D N 0.687 121.269 120.400 0.303 0.000 2.345 348 D HA 0.508 5.148 4.640 0.000 0.000 0.247 348 D C -0.566 175.854 176.300 0.200 0.000 1.108 348 D CA -0.062 54.107 54.000 0.282 0.000 0.894 348 D CB 1.317 42.243 40.800 0.208 0.000 1.203 348 D HN 0.416 nan 8.370 nan 0.000 0.430 349 V N 2.419 122.485 119.914 0.253 0.000 2.524 349 V HA 0.190 4.310 4.120 0.000 0.000 0.297 349 V C 0.288 176.545 176.094 0.272 0.000 1.035 349 V CA -0.872 61.562 62.300 0.224 0.000 0.867 349 V CB 1.948 33.915 31.823 0.239 0.000 1.004 349 V HN 0.514 nan 8.190 nan 0.000 0.426 350 T N 3.230 117.886 114.554 0.170 0.000 2.903 350 T HA 0.518 4.868 4.350 0.000 0.000 0.314 350 T C 0.496 175.329 174.700 0.221 0.000 1.078 350 T CA 0.496 62.689 62.100 0.156 0.000 1.114 350 T CB 0.964 69.870 68.868 0.062 0.000 0.987 350 T HN 1.155 nan 8.240 nan 0.000 0.548 351 G N -0.021 108.938 108.800 0.266 0.000 2.703 351 G HA2 0.536 4.496 3.960 0.000 0.000 0.294 351 G HA3 0.536 4.496 3.960 0.000 0.000 0.294 351 G C -1.292 173.684 174.900 0.127 0.000 1.451 351 G CA -0.840 44.377 45.100 0.194 0.000 0.869 351 G HN 0.756 nan 8.290 nan 0.000 0.516 352 V N 0.079 119.985 119.914 -0.013 0.000 2.427 352 V HA 0.701 4.821 4.120 0.000 0.000 0.286 352 V C 0.426 176.448 176.094 -0.120 0.000 1.034 352 V CA -0.958 61.301 62.300 -0.068 0.000 0.893 352 V CB 1.164 32.949 31.823 -0.062 0.000 0.982 352 V HN 0.592 nan 8.190 nan 0.000 0.452 353 V N 4.322 124.144 119.914 -0.155 0.000 2.743 353 V HA 0.572 4.692 4.120 0.000 0.000 0.301 353 V C 0.222 176.216 176.094 -0.168 0.000 1.057 353 V CA -0.648 61.480 62.300 -0.285 0.000 1.006 353 V CB 1.603 33.149 31.823 -0.462 0.000 1.024 353 V HN 0.982 nan 8.190 nan 0.000 0.473 354 R N 3.333 123.727 120.500 -0.177 0.000 2.473 354 R HA 0.506 4.846 4.340 0.000 0.000 0.303 354 R C -1.296 175.032 176.300 0.047 0.000 1.002 354 R CA -0.644 55.437 56.100 -0.032 0.000 0.884 354 R CB 0.998 31.291 30.300 -0.012 0.000 1.173 354 R HN 0.721 nan 8.270 nan 0.000 0.464 355 L N 5.934 127.219 121.223 0.104 0.000 2.426 355 L HA 0.325 4.665 4.340 0.000 0.000 0.271 355 L C -1.584 175.374 176.870 0.146 0.000 1.169 355 L CA -1.696 53.255 54.840 0.184 0.000 0.836 355 L CB 0.473 42.627 42.059 0.159 0.000 1.112 355 L HN 0.498 nan 8.230 nan 0.000 0.465 356 P HA 0.104 nan 4.420 nan 0.000 0.274 356 P C -1.319 176.033 177.300 0.087 0.000 1.246 356 P CA -0.667 62.502 63.100 0.115 0.000 0.795 356 P CB 0.550 32.322 31.700 0.120 0.000 1.006 357 Q N 0.105 119.945 119.800 0.068 0.000 2.286 357 Q HA 0.368 4.708 4.340 0.000 0.000 0.290 357 Q C 1.359 177.391 176.000 0.053 0.000 1.049 357 Q CA 1.381 57.217 55.803 0.054 0.000 0.923 357 Q CB -0.443 28.322 28.738 0.044 0.000 1.183 357 Q HN 0.867 nan 8.270 nan 0.000 0.383 358 G N 0.726 109.554 108.800 0.048 0.000 2.284 358 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 358 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 358 G C -0.128 174.797 174.900 0.041 0.000 1.009 358 G CA -0.126 44.999 45.100 0.041 0.000 0.625 358 G HN 0.523 nan 8.290 nan 0.000 0.501 359 V N 0.746 120.691 119.914 0.052 0.000 2.435 359 V HA 0.703 4.823 4.120 0.000 0.000 0.290 359 V C 0.793 176.918 176.094 0.052 0.000 1.030 359 V CA -0.028 62.298 62.300 0.044 0.000 0.881 359 V CB 1.576 33.435 31.823 0.060 0.000 0.983 359 V HN 0.366 nan 8.190 nan 0.000 0.445 360 E N 2.731 122.950 120.200 0.033 0.000 2.441 360 E HA 0.338 4.688 4.350 0.000 0.000 0.212 360 E C 0.064 176.705 176.600 0.069 0.000 0.840 360 E CA 0.085 56.534 56.400 0.082 0.000 1.143 360 E CB 1.342 31.098 29.700 0.092 0.000 1.153 360 E HN 0.707 nan 8.360 nan 0.000 0.539 361 M N 1.427 120.960 119.600 -0.112 0.000 2.371 361 M HA 0.324 4.804 4.480 0.000 0.000 0.287 361 M C -1.964 174.052 176.300 -0.474 0.000 1.149 361 M CA -0.580 54.475 55.300 -0.408 0.000 0.929 361 M CB 2.070 34.360 32.600 -0.517 0.000 1.683 361 M HN -0.266 nan 8.290 nan 0.000 0.470 362 V N 5.198 124.630 119.914 -0.803 0.000 2.617 362 V HA 0.626 4.746 4.120 0.000 0.000 0.298 362 V C 0.006 175.662 176.094 -0.731 0.000 1.048 362 V CA -0.661 61.178 62.300 -0.769 0.000 0.964 362 V CB 1.839 33.042 31.823 -1.034 0.000 1.004 362 V HN 0.866 nan 8.190 nan 0.000 0.466 363 M N 3.369 122.711 119.600 -0.430 0.000 2.644 363 M HA 0.507 4.987 4.480 0.000 0.000 0.304 363 M C -2.922 173.244 176.300 -0.224 0.000 1.215 363 M CA -2.290 52.822 55.300 -0.314 0.000 0.871 363 M CB 1.734 34.203 32.600 -0.218 0.000 1.740 363 M HN 0.226 nan 8.290 nan 0.000 0.464 364 P HA 0.117 nan 4.420 nan 0.000 0.262 364 P C 0.920 178.144 177.300 -0.126 0.000 1.182 364 P CA 1.384 64.402 63.100 -0.137 0.000 0.761 364 P CB 0.306 31.952 31.700 -0.090 0.000 0.795 365 G N 2.276 110.967 108.800 -0.181 0.000 2.234 365 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 365 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 365 G C 0.167 175.043 174.900 -0.041 0.000 0.997 365 G CA -0.174 44.870 45.100 -0.093 0.000 0.623 365 G HN 0.482 nan 8.290 nan 0.000 0.514 366 D N 1.439 121.778 120.400 -0.102 0.000 2.361 366 D HA 0.476 5.116 4.640 0.000 0.000 0.239 366 D C 0.617 176.924 176.300 0.012 0.000 1.200 366 D CA 0.531 54.506 54.000 -0.041 0.000 0.915 366 D CB 0.414 41.157 40.800 -0.094 0.000 1.170 366 D HN 0.649 nan 8.370 nan 0.000 0.444 367 N N -0.695 118.046 118.700 0.068 0.000 2.336 367 N HA 0.485 5.225 4.740 0.000 0.000 0.290 367 N C -1.015 174.516 175.510 0.035 0.000 1.058 367 N CA -0.643 52.469 53.050 0.103 0.000 0.865 367 N CB 1.755 40.364 38.487 0.202 0.000 1.581 367 N HN 0.238 nan 8.380 nan 0.000 0.480 368 V N -0.960 118.945 119.914 -0.014 0.000 3.076 368 V HA 0.734 4.854 4.120 0.000 0.000 0.311 368 V C -0.887 175.124 176.094 -0.139 0.000 1.461 368 V CA -0.633 61.644 62.300 -0.038 0.000 1.029 368 V CB 1.385 33.206 31.823 -0.003 0.000 1.061 368 V HN 0.721 nan 8.190 nan 0.000 0.474 369 T N 2.132 116.611 114.554 -0.125 0.000 2.991 369 T HA 0.864 5.214 4.350 0.000 0.000 0.303 369 T C -1.160 173.521 174.700 -0.032 0.000 1.015 369 T CA -0.106 61.902 62.100 -0.154 0.000 1.007 369 T CB 1.258 70.121 68.868 -0.010 0.000 1.034 369 T HN 1.330 nan 8.240 nan 0.000 0.446 370 F N -0.877 119.155 119.950 0.137 0.000 3.016 370 F HA 0.880 5.407 4.527 0.000 0.000 0.324 370 F C -0.190 175.633 175.800 0.038 0.000 1.196 370 F CA -1.426 56.634 58.000 0.100 0.000 0.929 370 F CB 0.404 39.488 39.000 0.141 0.000 1.440 370 F HN 0.513 nan 8.300 nan 0.000 0.505 371 T N -0.614 114.175 114.554 0.392 0.000 2.940 371 T HA 0.860 5.210 4.350 0.000 0.000 0.288 371 T C -1.151 173.456 174.700 -0.155 0.000 1.033 371 T CA -0.576 61.556 62.100 0.055 0.000 1.033 371 T CB 1.663 70.512 68.868 -0.032 0.000 1.079 371 T HN 0.760 nan 8.240 nan 0.000 0.496 372 V N 1.091 120.671 119.914 -0.556 0.000 3.102 372 V HA 0.766 4.886 4.120 0.000 0.000 0.312 372 V C -0.806 174.953 176.094 -0.558 0.000 1.135 372 V CA -0.989 60.895 62.300 -0.694 0.000 1.022 372 V CB 1.974 32.971 31.823 -1.376 0.000 1.056 372 V HN 1.139 nan 8.190 nan 0.000 0.436 373 E N 1.793 121.788 120.200 -0.343 0.000 2.294 373 E HA 0.515 4.865 4.350 0.000 0.000 0.272 373 E C -1.859 174.678 176.600 -0.105 0.000 0.896 373 E CA -0.575 55.720 56.400 -0.175 0.000 0.802 373 E CB 1.514 31.148 29.700 -0.110 0.000 1.267 373 E HN 0.611 nan 8.360 nan 0.000 0.406 374 L N 4.829 126.022 121.223 -0.049 0.000 2.418 374 L HA 0.313 4.653 4.340 0.000 0.000 0.265 374 L C 1.416 178.286 176.870 -0.000 0.000 1.143 374 L CA -0.457 54.379 54.840 -0.006 0.000 0.809 374 L CB 0.583 42.649 42.059 0.011 0.000 1.124 374 L HN 0.689 nan 8.230 nan 0.000 0.456 375 I N -0.435 120.146 120.570 0.018 0.000 2.252 375 I HA -0.111 4.059 4.170 0.000 0.000 0.245 375 I C 0.762 176.878 176.117 -0.002 0.000 1.102 375 I CA 1.311 62.616 61.300 0.008 0.000 1.385 375 I CB -0.672 37.339 38.000 0.017 0.000 1.064 375 I HN 0.526 nan 8.210 nan 0.000 0.414 376 K N 0.680 121.078 120.400 -0.003 0.000 2.350 376 K HA 0.608 4.928 4.320 0.000 0.000 0.241 376 K C -2.864 173.710 176.600 -0.043 0.000 0.994 376 K CA -2.042 54.232 56.287 -0.021 0.000 0.839 376 K CB 0.889 33.379 32.500 -0.018 0.000 1.244 376 K HN -0.254 nan 8.250 nan 0.000 0.443 377 P HA 0.257 nan 4.420 nan 0.000 0.274 377 P C -0.874 176.348 177.300 -0.129 0.000 1.246 377 P CA -0.556 62.487 63.100 -0.094 0.000 0.795 377 P CB 0.752 32.389 31.700 -0.106 0.000 1.006 378 V N -0.149 119.655 119.914 -0.184 0.000 3.120 378 V HA 0.552 4.672 4.120 0.000 0.000 0.303 378 V C -0.583 175.371 176.094 -0.233 0.000 1.238 378 V CA -1.111 61.039 62.300 -0.251 0.000 1.008 378 V CB 2.158 33.710 31.823 -0.451 0.000 1.064 378 V HN 0.593 nan 8.190 nan 0.000 0.434 379 A N 4.363 127.062 122.820 -0.202 0.000 2.457 379 A HA 0.678 4.998 4.320 0.000 0.000 0.298 379 A C -0.600 176.879 177.584 -0.175 0.000 1.288 379 A CA 0.244 52.199 52.037 -0.137 0.000 0.956 379 A CB -0.592 18.343 19.000 -0.108 0.000 1.135 379 A HN 0.672 nan 8.150 nan 0.000 0.535 380 L N 2.419 123.577 121.223 -0.109 0.000 2.333 380 L HA 0.686 5.026 4.340 0.000 0.000 0.269 380 L C -0.115 176.694 176.870 -0.102 0.000 1.010 380 L CA -0.566 54.159 54.840 -0.192 0.000 0.818 380 L CB 2.225 44.090 42.059 -0.323 0.000 1.306 380 L HN 0.850 nan 8.230 nan 0.000 0.430 381 E N 0.273 120.412 120.200 -0.103 0.000 2.392 381 E HA 0.320 4.670 4.350 0.000 0.000 0.279 381 E C -1.690 174.888 176.600 -0.037 0.000 0.964 381 E CA -1.025 55.336 56.400 -0.065 0.000 0.777 381 E CB 1.651 31.335 29.700 -0.025 0.000 1.249 381 E HN 0.399 nan 8.360 nan 0.000 0.449 382 E N 0.532 120.719 120.200 -0.021 0.000 2.452 382 E HA 0.200 4.550 4.350 0.000 0.000 0.261 382 E C 0.727 177.349 176.600 0.036 0.000 0.987 382 E CA 1.054 57.465 56.400 0.018 0.000 0.926 382 E CB 0.407 30.118 29.700 0.018 0.000 0.934 382 E HN 0.892 nan 8.360 nan 0.000 0.452 383 G N 1.994 110.830 108.800 0.060 0.000 2.284 383 G HA2 -0.285 3.675 3.960 0.000 0.000 0.230 383 G HA3 -0.285 3.675 3.960 0.000 0.000 0.230 383 G C 0.122 175.066 174.900 0.073 0.000 1.021 383 G CA -0.038 45.098 45.100 0.060 0.000 0.619 383 G HN 0.457 nan 8.290 nan 0.000 0.510 384 L N 2.241 123.515 121.223 0.086 0.000 2.667 384 L HA 0.529 4.869 4.340 0.000 0.000 0.278 384 L C 0.853 177.843 176.870 0.201 0.000 1.217 384 L CA 0.437 55.357 54.840 0.134 0.000 0.935 384 L CB -0.060 42.078 42.059 0.132 0.000 1.193 384 L HN 0.438 nan 8.230 nan 0.000 0.493 385 R N 4.017 124.603 120.500 0.143 0.000 2.549 385 R HA 0.776 5.116 4.340 0.000 0.000 0.267 385 R C -0.806 175.559 176.300 0.109 0.000 1.045 385 R CA -0.114 56.012 56.100 0.043 0.000 1.115 385 R CB 1.041 31.337 30.300 -0.007 0.000 1.121 385 R HN 0.664 nan 8.270 nan 0.000 0.543 386 F N -1.428 118.504 119.950 -0.029 0.000 2.877 386 F HA 0.794 5.321 4.527 0.000 0.000 0.319 386 F C -1.785 173.992 175.800 -0.038 0.000 1.174 386 F CA -1.406 56.500 58.000 -0.157 0.000 0.903 386 F CB 0.879 39.511 39.000 -0.614 0.000 1.357 386 F HN 0.525 nan 8.300 nan 0.000 0.472 387 A N 0.838 123.846 122.820 0.314 0.000 2.413 387 A HA 0.854 5.174 4.320 0.000 0.000 0.307 387 A C -1.490 176.250 177.584 0.259 0.000 1.087 387 A CA -0.860 51.300 52.037 0.205 0.000 0.750 387 A CB 1.323 20.389 19.000 0.111 0.000 1.296 387 A HN 0.752 nan 8.150 nan 0.000 0.423 388 I N 2.120 122.760 120.570 0.117 0.000 2.355 388 I HA 0.400 4.570 4.170 0.000 0.000 0.288 388 I C 0.024 176.093 176.117 -0.080 0.000 0.999 388 I CA -0.304 60.949 61.300 -0.078 0.000 1.163 388 I CB 1.295 39.273 38.000 -0.036 0.000 1.316 388 I HN 0.677 nan 8.210 nan 0.000 0.454 389 R N 5.317 125.734 120.500 -0.137 0.000 2.803 389 R HA 0.699 5.039 4.340 0.000 0.000 0.276 389 R C -0.986 175.255 176.300 -0.099 0.000 0.978 389 R CA -1.000 55.044 56.100 -0.093 0.000 0.939 389 R CB 2.235 32.483 30.300 -0.086 0.000 1.179 389 R HN 0.489 nan 8.270 nan 0.000 0.472 390 E N 0.428 120.597 120.200 -0.052 0.000 2.283 390 E HA 0.230 4.580 4.350 0.000 0.000 0.258 390 E C -0.340 176.247 176.600 -0.022 0.000 0.893 390 E CA -0.432 55.950 56.400 -0.029 0.000 0.798 390 E CB 1.878 31.590 29.700 0.019 0.000 1.242 390 E HN 0.924 nan 8.360 nan 0.000 0.414 391 G N 2.409 111.194 108.800 -0.025 0.000 2.356 391 G HA2 -0.272 3.688 3.960 0.000 0.000 0.296 391 G HA3 -0.272 3.688 3.960 0.000 0.000 0.296 391 G C 0.928 175.810 174.900 -0.030 0.000 1.022 391 G CA 0.761 45.849 45.100 -0.020 0.000 0.961 391 G HN 1.139 nan 8.290 nan 0.000 0.510 392 G N -1.392 107.380 108.800 -0.046 0.000 2.320 392 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 392 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 392 G C 0.651 175.504 174.900 -0.078 0.000 1.033 392 G CA 0.914 45.974 45.100 -0.067 0.000 0.620 392 G HN 1.018 nan 8.290 nan 0.000 0.517 393 R N 1.029 121.497 120.500 -0.053 0.000 2.490 393 R HA 0.506 4.846 4.340 0.000 0.000 0.280 393 R C -0.220 176.050 176.300 -0.050 0.000 1.077 393 R CA 0.246 56.319 56.100 -0.046 0.000 1.065 393 R CB 0.639 30.925 30.300 -0.024 0.000 1.003 393 R HN 0.145 nan 8.270 nan 0.000 0.470 394 T N 2.186 116.712 114.554 -0.046 0.000 2.743 394 T HA 0.146 4.496 4.350 0.000 0.000 0.293 394 T C 1.175 175.867 174.700 -0.014 0.000 0.945 394 T CA -0.486 61.591 62.100 -0.038 0.000 1.030 394 T CB 1.141 69.987 68.868 -0.036 0.000 0.912 394 T HN 0.547 nan 8.240 nan 0.000 0.483 395 V N 1.040 120.951 119.914 -0.005 0.000 3.645 395 V HA 0.672 4.792 4.120 0.000 0.000 0.275 395 V C 0.747 176.839 176.094 -0.002 0.000 1.356 395 V CA 0.432 62.736 62.300 0.007 0.000 1.051 395 V CB -0.149 31.696 31.823 0.037 0.000 0.828 395 V HN 0.868 nan 8.190 nan 0.000 0.441 396 G N -0.812 107.997 108.800 0.016 0.000 2.608 396 G HA2 0.775 4.735 3.960 0.000 0.000 0.291 396 G HA3 0.775 4.735 3.960 0.000 0.000 0.291 396 G C -1.626 173.301 174.900 0.045 0.000 1.425 396 G CA -0.222 44.889 45.100 0.018 0.000 0.787 396 G HN 0.964 nan 8.290 nan 0.000 0.484 397 A N -1.031 121.815 122.820 0.043 0.000 2.422 397 A HA 0.992 5.312 4.320 0.000 0.000 0.302 397 A C 0.098 177.562 177.584 -0.201 0.000 1.041 397 A CA 0.144 52.139 52.037 -0.070 0.000 0.708 397 A CB 1.821 20.821 19.000 -0.000 0.000 1.257 397 A HN 2.079 nan 8.150 nan 0.000 0.414 398 G N -0.643 107.748 108.800 -0.681 0.000 2.949 398 G HA2 0.653 4.613 3.960 0.000 0.000 0.285 398 G HA3 0.653 4.613 3.960 0.000 0.000 0.285 398 G C -1.691 172.769 174.900 -0.733 0.000 1.395 398 G CA -0.635 44.031 45.100 -0.723 0.000 0.901 398 G HN 1.160 nan 8.290 nan 0.000 0.519 399 V N -0.037 119.731 119.914 -0.244 0.000 2.686 399 V HA 0.382 4.502 4.120 0.000 0.000 0.306 399 V C -0.076 176.179 176.094 0.269 0.000 1.065 399 V CA -0.692 61.606 62.300 -0.004 0.000 0.894 399 V CB 1.867 33.697 31.823 0.013 0.000 1.004 399 V HN 0.606 nan 8.190 nan 0.000 0.424 400 V N 4.435 124.559 119.914 0.350 0.000 2.529 400 V HA 0.141 4.261 4.120 0.000 0.000 0.292 400 V C 1.449 177.664 176.094 0.203 0.000 1.028 400 V CA 1.134 63.625 62.300 0.317 0.000 1.074 400 V CB 1.115 33.010 31.823 0.120 0.000 0.958 400 V HN 1.147 nan 8.190 nan 0.000 0.481 401 T N 1.355 116.042 114.554 0.222 0.000 2.990 401 T HA 0.272 4.622 4.350 0.000 0.000 0.249 401 T C 0.348 175.113 174.700 0.108 0.000 1.039 401 T CA -0.029 62.153 62.100 0.137 0.000 1.036 401 T CB 0.317 69.257 68.868 0.120 0.000 0.994 401 T HN 0.563 nan 8.240 nan 0.000 0.489 402 K N 0.207 120.688 120.400 0.135 0.000 2.587 402 K HA 0.522 4.842 4.320 0.000 0.000 0.276 402 K C -2.099 174.549 176.600 0.079 0.000 0.956 402 K CA -0.988 55.345 56.287 0.076 0.000 0.857 402 K CB 1.607 34.147 32.500 0.066 0.000 1.431 402 K HN -0.030 nan 8.250 nan 0.000 0.420 403 I N 5.264 125.832 120.570 -0.003 0.000 2.377 403 I HA 0.251 4.421 4.170 0.000 0.000 0.293 403 I C 0.573 176.669 176.117 -0.034 0.000 0.987 403 I CA -0.528 60.729 61.300 -0.071 0.000 1.185 403 I CB 1.333 39.163 38.000 -0.284 0.000 1.341 403 I HN 0.741 nan 8.210 nan 0.000 0.455 404 L N 3.823 125.045 121.223 -0.001 0.000 2.672 404 L HA 0.389 4.729 4.340 0.000 0.000 0.236 404 L C 0.494 177.384 176.870 0.034 0.000 1.092 404 L CA 0.303 55.154 54.840 0.018 0.000 0.887 404 L CB 0.427 42.501 42.059 0.025 0.000 1.168 404 L HN 0.683 nan 8.230 nan 0.000 0.502 405 E N 0.000 120.236 120.200 0.059 0.000 2.725 405 E HA 0.000 4.350 4.350 0.000 0.000 0.291 405 E CA 0.000 56.497 56.400 0.161 0.000 0.976 405 E CB 0.000 29.754 29.700 0.090 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440