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 2fvl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDPKYQRVEL NDGHFMPVLG FGTYAPPEVP RNRAVEVTKL AIEAGFRHID DATA SEQUENCE SAYLYNNEEQ VGLAIRSKIA DGSVKREDIF YTSKLWCTFF QPQMVQPALE DATA SEQUENCE SSLKKLQLDY VDLYLLHFPM ALKPGETPLP KDENGKVIFD TVDLSATWEV DATA SEQUENCE MEKCKDAGLA KSIGVSNFNY RQLEMILNKP GLKYKPVCNQ VECHPYLNQS DATA SEQUENCE KLLDFCKSKD IVLVAHSALG TQRHKLWVDP NSPVLLEDPV LCALAKKHKR DATA SEQUENCE TPALIALRYQ LQRGVVVLAK SYNEQRIREN IQVFEFQLTS EDMKVLDGLN DATA SEQUENCE RNYRYVVMDF LMDHPDYPFS DEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 6.190 126.624 120.400 0.057 0.000 2.458 2 D HA 0.149 4.790 4.640 0.001 0.000 0.243 2 D C -1.779 174.396 176.300 -0.208 0.000 1.146 2 D CA -0.717 53.234 54.000 -0.081 0.000 0.877 2 D CB 1.522 42.228 40.800 -0.157 0.000 1.176 2 D HN 0.350 nan 8.370 nan 0.000 0.461 3 P HA -0.205 nan 4.420 nan 0.000 0.218 3 P C 1.113 177.913 177.300 -0.833 0.000 1.146 3 P CA 1.689 64.603 63.100 -0.309 0.000 0.820 3 P CB -0.015 31.607 31.700 -0.129 0.000 0.778 4 K N -1.591 118.166 120.400 -1.073 0.000 2.442 4 K HA -0.120 4.201 4.320 0.001 0.000 0.198 4 K C 0.749 176.625 176.600 -1.206 0.000 1.042 4 K CA 1.152 56.417 56.287 -1.703 0.000 0.958 4 K CB -0.654 31.220 32.500 -1.044 0.000 0.766 4 K HN 0.150 nan 8.250 nan 0.000 0.474 5 Y N 1.993 121.997 120.300 -0.492 0.000 2.461 5 Y HA 0.214 4.764 4.550 0.001 0.000 0.277 5 Y C 0.189 175.967 175.900 -0.203 0.000 1.182 5 Y CA -0.700 57.239 58.100 -0.269 0.000 1.276 5 Y CB -0.340 38.020 38.460 -0.167 0.000 1.087 5 Y HN 0.083 nan 8.280 nan 0.000 0.519 6 Q N 1.588 121.284 119.800 -0.173 0.000 2.304 6 Q HA 0.036 4.377 4.340 0.001 0.000 0.315 6 Q C 0.001 176.029 176.000 0.047 0.000 1.075 6 Q CA 0.867 56.646 55.803 -0.040 0.000 0.988 6 Q CB 0.502 29.242 28.738 0.004 0.000 1.146 6 Q HN 0.378 nan 8.270 nan 0.000 0.383 7 R N 1.076 121.626 120.500 0.083 0.000 2.888 7 R HA 0.681 5.021 4.340 0.001 0.000 0.266 7 R C -1.406 175.005 176.300 0.184 0.000 1.020 7 R CA -0.911 55.273 56.100 0.139 0.000 0.963 7 R CB 1.981 32.397 30.300 0.194 0.000 1.197 7 R HN 0.397 nan 8.270 nan 0.000 0.481 8 V N 0.812 120.816 119.914 0.150 0.000 2.628 8 V HA 0.254 4.375 4.120 0.001 0.000 0.306 8 V C -0.655 175.436 176.094 -0.005 0.000 1.045 8 V CA -0.617 61.739 62.300 0.093 0.000 0.905 8 V CB 1.870 33.704 31.823 0.019 0.000 0.997 8 V HN 0.747 nan 8.190 nan 0.000 0.436 9 E N 4.883 124.992 120.200 -0.152 0.000 2.290 9 E HA 0.346 4.697 4.350 0.001 0.000 0.277 9 E C -0.734 175.665 176.600 -0.336 0.000 1.035 9 E CA -0.318 55.718 56.400 -0.607 0.000 0.873 9 E CB 0.796 30.150 29.700 -0.577 0.000 1.029 9 E HN 0.627 nan 8.360 nan 0.000 0.419 10 L N 3.576 124.609 121.223 -0.316 0.000 2.456 10 L HA 0.135 4.476 4.340 0.001 0.000 0.257 10 L C 1.473 178.261 176.870 -0.137 0.000 1.162 10 L CA -0.578 54.178 54.840 -0.140 0.000 0.808 10 L CB 0.427 42.469 42.059 -0.029 0.000 1.136 10 L HN 0.669 nan 8.230 nan 0.000 0.466 11 N N -0.306 118.353 118.700 -0.068 0.000 2.609 11 N HA -0.171 4.569 4.740 0.001 0.000 0.190 11 N C 0.469 175.958 175.510 -0.035 0.000 1.157 11 N CA 0.774 53.793 53.050 -0.051 0.000 0.918 11 N CB -0.387 38.087 38.487 -0.022 0.000 0.978 11 N HN 0.656 nan 8.380 nan 0.000 0.448 12 D N -2.693 117.678 120.400 -0.048 0.000 2.395 12 D HA 0.223 4.863 4.640 0.001 0.000 0.213 12 D C 1.207 177.374 176.300 -0.221 0.000 1.110 12 D CA 0.070 54.029 54.000 -0.068 0.000 0.835 12 D CB -0.253 40.535 40.800 -0.020 0.000 0.965 12 D HN 0.240 nan 8.370 nan 0.000 0.505 13 G N -0.105 108.545 108.800 -0.250 0.000 2.195 13 G HA2 -0.246 3.714 3.960 0.001 0.000 0.246 13 G HA3 -0.246 3.714 3.960 0.001 0.000 0.246 13 G C 0.192 174.851 174.900 -0.402 0.000 0.984 13 G CA -0.062 44.843 45.100 -0.325 0.000 0.633 13 G HN 0.501 nan 8.290 nan 0.000 0.525 14 H N -0.710 118.274 119.070 -0.142 0.000 2.544 14 H HA 0.659 5.215 4.556 0.001 0.000 0.365 14 H C -0.281 174.913 175.328 -0.224 0.000 1.268 14 H CA -0.152 55.883 56.048 -0.023 0.000 1.400 14 H CB 0.606 30.416 29.762 0.080 0.000 1.538 14 H HN 0.120 nan 8.280 nan 0.000 0.597 15 F N 0.760 120.855 119.950 0.242 0.000 2.520 15 F HA 0.303 4.830 4.527 0.001 0.000 0.322 15 F C 0.431 176.248 175.800 0.028 0.000 1.103 15 F CA -0.647 57.418 58.000 0.108 0.000 0.926 15 F CB 1.648 40.696 39.000 0.079 0.000 1.154 15 F HN 0.181 nan 8.300 nan 0.000 0.453 16 M N 5.956 125.523 119.600 -0.055 0.000 2.243 16 M HA 0.539 5.019 4.480 0.001 0.000 0.324 16 M C -2.849 173.295 176.300 -0.260 0.000 1.031 16 M CA -1.964 52.973 55.300 -0.605 0.000 0.949 16 M CB 2.054 34.222 32.600 -0.719 0.000 1.615 16 M HN 0.176 nan 8.290 nan 0.000 0.430 17 P HA -0.026 nan 4.420 nan 0.000 0.268 17 P C 0.717 178.111 177.300 0.156 0.000 1.205 17 P CA -0.285 62.851 63.100 0.061 0.000 0.771 17 P CB 0.479 32.279 31.700 0.167 0.000 0.858 18 V N 1.105 121.120 119.914 0.169 0.000 3.217 18 V HA 0.066 4.186 4.120 0.001 0.000 0.264 18 V C 0.583 176.773 176.094 0.160 0.000 1.135 18 V CA 0.913 63.308 62.300 0.159 0.000 1.142 18 V CB -0.839 31.073 31.823 0.149 0.000 0.754 18 V HN 0.282 nan 8.190 nan 0.000 0.484 19 L N 1.617 122.977 121.223 0.227 0.000 2.356 19 L HA 0.944 5.284 4.340 0.001 0.000 0.277 19 L C 0.086 177.065 176.870 0.182 0.000 0.996 19 L CA 0.039 54.978 54.840 0.166 0.000 0.822 19 L CB 1.309 43.469 42.059 0.168 0.000 1.256 19 L HN 0.183 nan 8.230 nan 0.000 0.413 20 G N 2.876 111.692 108.800 0.027 0.000 2.473 20 G HA2 0.473 4.433 3.960 0.001 0.000 0.321 20 G HA3 0.473 4.433 3.960 0.001 0.000 0.321 20 G C -1.784 173.268 174.900 0.254 0.000 1.200 20 G CA -0.522 44.528 45.100 -0.083 0.000 0.963 20 G HN 0.460 nan 8.290 nan 0.000 0.483 21 F N 1.730 121.726 119.950 0.078 0.000 2.391 21 F HA 0.623 5.151 4.527 0.001 0.000 0.359 21 F C 0.633 176.408 175.800 -0.042 0.000 1.122 21 F CA -1.095 56.807 58.000 -0.163 0.000 1.120 21 F CB 1.167 39.940 39.000 -0.378 0.000 1.142 21 F HN 0.528 nan 8.300 nan 0.000 0.483 22 G N 2.972 111.424 108.800 -0.580 0.000 2.390 22 G HA2 0.378 4.338 3.960 0.001 0.000 0.270 22 G HA3 0.378 4.338 3.960 0.001 0.000 0.270 22 G C 0.490 174.992 174.900 -0.662 0.000 1.211 22 G CA 0.033 44.874 45.100 -0.431 0.000 0.842 22 G HN 0.820 nan 8.290 nan 0.000 0.519 23 T N -0.725 113.673 114.554 -0.260 0.000 3.023 23 T HA 0.107 4.457 4.350 0.001 0.000 0.253 23 T C 0.489 175.189 174.700 -0.001 0.000 1.038 23 T CA -0.277 61.788 62.100 -0.059 0.000 0.962 23 T CB -0.201 68.777 68.868 0.184 0.000 1.018 23 T HN 0.375 nan 8.240 nan 0.000 0.521 24 Y N 2.953 123.023 120.300 -0.384 0.000 2.465 24 Y HA 0.498 5.048 4.550 0.001 0.000 0.331 24 Y C -0.035 175.587 175.900 -0.463 0.000 1.102 24 Y CA -1.192 56.570 58.100 -0.563 0.000 1.358 24 Y CB -0.031 37.791 38.460 -1.063 0.000 1.213 24 Y HN 0.381 nan 8.280 nan 0.000 0.525 25 A N 9.028 131.157 122.820 -1.152 0.000 2.386 25 A HA 0.686 5.007 4.320 0.001 0.000 0.311 25 A C -2.763 174.083 177.584 -1.231 0.000 1.068 25 A CA -1.959 49.390 52.037 -1.147 0.000 0.743 25 A CB 1.115 19.494 19.000 -1.035 0.000 1.258 25 A HN 0.598 nan 8.150 nan 0.000 0.429 26 P HA 0.239 nan 4.420 nan 0.000 0.272 26 P C -2.201 174.892 177.300 -0.345 0.000 1.240 26 P CA -1.138 61.584 63.100 -0.630 0.000 0.791 26 P CB 0.162 31.441 31.700 -0.701 0.000 0.978 27 P HA -0.150 nan 4.420 nan 0.000 0.221 27 P C 1.313 178.572 177.300 -0.068 0.000 1.145 27 P CA 1.377 64.424 63.100 -0.088 0.000 0.795 27 P CB -0.198 31.483 31.700 -0.031 0.000 0.775 28 E N -0.418 119.745 120.200 -0.062 0.000 2.427 28 E HA -0.022 4.329 4.350 0.001 0.000 0.196 28 E C 0.150 176.726 176.600 -0.041 0.000 1.028 28 E CA 0.446 56.828 56.400 -0.030 0.000 0.864 28 E CB -0.480 29.224 29.700 0.006 0.000 0.813 28 E HN 0.054 nan 8.360 nan 0.000 0.514 29 V N 3.959 123.823 119.914 -0.082 0.000 2.432 29 V HA 0.162 4.282 4.120 0.001 0.000 0.271 29 V C -2.109 173.973 176.094 -0.021 0.000 1.046 29 V CA -1.588 60.675 62.300 -0.060 0.000 0.945 29 V CB 0.802 32.545 31.823 -0.134 0.000 0.992 29 V HN 0.069 nan 8.190 nan 0.000 0.471 30 P HA 0.071 nan 4.420 nan 0.000 0.261 30 P C 0.795 178.117 177.300 0.037 0.000 1.173 30 P CA -0.091 63.021 63.100 0.020 0.000 0.760 30 P CB 0.442 32.157 31.700 0.024 0.000 0.783 31 R N 2.913 123.429 120.500 0.026 0.000 2.117 31 R HA -0.177 4.164 4.340 0.001 0.000 0.243 31 R C 1.714 178.042 176.300 0.047 0.000 1.143 31 R CA 1.285 57.407 56.100 0.036 0.000 0.968 31 R CB -1.192 29.122 30.300 0.024 0.000 0.863 31 R HN 0.608 nan 8.270 nan 0.000 0.444 32 N N 0.857 119.576 118.700 0.032 0.000 2.364 32 N HA -0.173 4.568 4.740 0.001 0.000 0.183 32 N C 1.674 177.194 175.510 0.017 0.000 1.022 32 N CA 0.495 53.557 53.050 0.021 0.000 0.883 32 N CB 0.120 38.614 38.487 0.013 0.000 0.965 32 N HN -0.014 nan 8.380 nan 0.000 0.438 33 R N 1.264 121.790 120.500 0.042 0.000 2.120 33 R HA 0.019 4.360 4.340 0.001 0.000 0.234 33 R C 1.969 178.224 176.300 -0.075 0.000 1.123 33 R CA 1.436 57.552 56.100 0.028 0.000 0.975 33 R CB -0.752 29.628 30.300 0.133 0.000 0.866 33 R HN 0.213 nan 8.270 nan 0.000 0.446 34 A N -0.371 122.454 122.820 0.008 0.000 1.978 34 A HA -0.105 4.216 4.320 0.001 0.000 0.220 34 A C 2.223 179.769 177.584 -0.063 0.000 1.170 34 A CA 1.723 53.732 52.037 -0.047 0.000 0.636 34 A CB -0.552 18.519 19.000 0.117 0.000 0.810 34 A HN 0.181 nan 8.150 nan 0.000 0.448 35 V N 0.002 119.895 119.914 -0.035 0.000 2.307 35 V HA -0.260 3.860 4.120 0.001 0.000 0.245 35 V C 2.378 178.433 176.094 -0.065 0.000 1.045 35 V CA 2.234 64.514 62.300 -0.034 0.000 1.024 35 V CB -0.915 30.896 31.823 -0.020 0.000 0.651 35 V HN 0.653 nan 8.190 nan 0.000 0.449 36 E N 0.568 120.719 120.200 -0.081 0.000 2.051 36 E HA -0.195 4.155 4.350 0.001 0.000 0.192 36 E C 2.266 178.785 176.600 -0.136 0.000 0.991 36 E CA 1.835 58.181 56.400 -0.089 0.000 0.799 36 E CB -0.370 29.287 29.700 -0.072 0.000 0.748 36 E HN 0.629 nan 8.360 nan 0.000 0.449 37 V N -0.737 119.046 119.914 -0.217 0.000 2.548 37 V HA -0.138 3.983 4.120 0.001 0.000 0.249 37 V C 2.066 177.992 176.094 -0.281 0.000 1.055 37 V CA 1.902 64.040 62.300 -0.269 0.000 1.065 37 V CB -0.750 30.778 31.823 -0.491 0.000 0.681 37 V HN 0.107 nan 8.190 nan 0.000 0.462 38 T N 0.164 114.611 114.554 -0.178 0.000 2.821 38 T HA -0.105 4.246 4.350 0.001 0.000 0.267 38 T C 1.879 176.467 174.700 -0.186 0.000 1.046 38 T CA 1.974 63.981 62.100 -0.155 0.000 1.139 38 T CB -0.274 68.615 68.868 0.034 0.000 0.871 38 T HN 0.556 nan 8.240 nan 0.000 0.454 39 K N 0.718 121.041 120.400 -0.128 0.000 2.057 39 K HA 0.061 4.382 4.320 0.001 0.000 0.207 39 K C 2.228 178.762 176.600 -0.110 0.000 1.049 39 K CA 0.961 57.192 56.287 -0.092 0.000 0.931 39 K CB -0.327 32.135 32.500 -0.063 0.000 0.714 39 K HN 0.280 nan 8.250 nan 0.000 0.440 40 L N 0.458 121.593 121.223 -0.146 0.000 2.046 40 L HA -0.198 4.142 4.340 0.001 0.000 0.208 40 L C 2.586 179.357 176.870 -0.165 0.000 1.077 40 L CA 1.117 55.880 54.840 -0.129 0.000 0.747 40 L CB -0.600 41.386 42.059 -0.122 0.000 0.896 40 L HN 0.221 nan 8.230 nan 0.000 0.432 41 A N 0.471 123.057 122.820 -0.390 0.000 1.877 41 A HA -0.200 4.120 4.320 0.001 0.000 0.216 41 A C 2.202 179.751 177.584 -0.058 0.000 1.186 41 A CA 1.651 53.381 52.037 -0.513 0.000 0.620 41 A CB -0.706 17.311 19.000 -1.639 0.000 0.822 41 A HN 0.341 nan 8.150 nan 0.000 0.443 42 I N -0.670 119.855 120.570 -0.074 0.000 2.208 42 I HA -0.278 3.892 4.170 0.001 0.000 0.245 42 I C 2.553 178.712 176.117 0.069 0.000 1.097 42 I CA 1.829 63.160 61.300 0.052 0.000 1.363 42 I CB -0.312 37.705 38.000 0.027 0.000 1.051 42 I HN 0.517 nan 8.210 nan 0.000 0.413 43 E N 1.045 121.261 120.200 0.027 0.000 2.077 43 E HA -0.251 4.100 4.350 0.001 0.000 0.193 43 E C 2.247 178.881 176.600 0.057 0.000 0.989 43 E CA 1.337 57.758 56.400 0.034 0.000 0.800 43 E CB -0.060 29.644 29.700 0.006 0.000 0.746 43 E HN 0.505 nan 8.360 nan 0.000 0.452 44 A N -0.406 122.461 122.820 0.078 0.000 2.067 44 A HA 0.061 4.382 4.320 0.001 0.000 0.219 44 A C 1.822 179.437 177.584 0.051 0.000 1.158 44 A CA 1.483 53.574 52.037 0.091 0.000 0.661 44 A CB -0.250 18.851 19.000 0.169 0.000 0.801 44 A HN 0.517 nan 8.150 nan 0.000 0.452 45 G N -3.016 105.840 108.800 0.095 0.000 2.227 45 G HA2 -0.114 3.847 3.960 0.001 0.000 0.168 45 G HA3 -0.114 3.847 3.960 0.001 0.000 0.168 45 G C -0.009 174.931 174.900 0.067 0.000 1.006 45 G CA -0.311 44.824 45.100 0.060 0.000 0.684 45 G HN 0.240 nan 8.290 nan 0.000 0.489 46 F N 1.209 121.205 119.950 0.077 0.000 2.572 46 F HA 0.512 5.040 4.527 0.001 0.000 0.370 46 F C 1.794 177.695 175.800 0.169 0.000 1.103 46 F CA 0.176 58.249 58.000 0.122 0.000 1.286 46 F CB 0.803 39.839 39.000 0.060 0.000 1.105 46 F HN -0.090 nan 8.300 nan 0.000 0.583 47 R N 0.590 121.332 120.500 0.403 0.000 2.470 47 R HA 0.033 4.374 4.340 0.001 0.000 0.210 47 R C -0.089 176.478 176.300 0.445 0.000 0.873 47 R CA -0.063 56.250 56.100 0.355 0.000 1.015 47 R CB -0.263 30.212 30.300 0.291 0.000 1.348 47 R HN 0.678 nan 8.270 nan 0.000 0.650 48 H N 1.077 120.364 119.070 0.361 0.000 2.723 48 H HA 0.395 4.952 4.556 0.001 0.000 0.294 48 H C -0.640 174.932 175.328 0.406 0.000 1.079 48 H CA -0.135 56.140 56.048 0.379 0.000 1.411 48 H CB 0.311 30.214 29.762 0.234 0.000 1.439 48 H HN -0.091 nan 8.280 nan 0.000 0.474 49 I N 4.979 125.938 120.570 0.647 0.000 2.436 49 I HA 0.086 4.257 4.170 0.001 0.000 0.289 49 I C -0.716 175.617 176.117 0.359 0.000 1.010 49 I CA -0.507 61.093 61.300 0.500 0.000 1.098 49 I CB 1.889 40.190 38.000 0.501 0.000 1.266 49 I HN 0.683 nan 8.210 nan 0.000 0.434 50 D N 4.647 125.197 120.400 0.251 0.000 2.349 50 D HA 0.538 5.178 4.640 0.001 0.000 0.232 50 D C -0.602 175.801 176.300 0.171 0.000 1.071 50 D CA 0.023 54.110 54.000 0.146 0.000 0.832 50 D CB 1.228 42.110 40.800 0.135 0.000 1.086 50 D HN 0.429 nan 8.370 nan 0.000 0.504 51 S N 2.331 118.069 115.700 0.063 0.000 2.998 51 S HA 0.976 5.446 4.470 0.001 0.000 0.323 51 S C -1.683 172.833 174.600 -0.139 0.000 1.141 51 S CA -0.099 58.240 58.200 0.231 0.000 0.873 51 S CB 1.151 64.581 63.200 0.383 0.000 1.315 51 S HN 0.778 nan 8.310 nan 0.000 0.637 52 A N -0.217 122.444 122.820 -0.265 0.000 2.583 52 A HA 0.497 4.818 4.320 0.001 0.000 0.292 52 A C -0.410 177.120 177.584 -0.091 0.000 1.045 52 A CA -0.203 51.602 52.037 -0.385 0.000 0.672 52 A CB -0.525 17.856 19.000 -1.032 0.000 1.283 52 A HN 1.248 nan 8.150 nan 0.000 0.419 53 Y N 1.353 121.656 120.300 0.006 0.000 2.151 53 Y HA -0.195 4.355 4.550 0.001 0.000 0.284 53 Y C 1.717 177.635 175.900 0.030 0.000 1.166 53 Y CA 2.907 61.057 58.100 0.083 0.000 1.163 53 Y CB -0.065 38.507 38.460 0.187 0.000 0.974 53 Y HN 0.637 nan 8.280 nan 0.000 0.511 54 L N -0.466 120.735 121.223 -0.036 0.000 2.127 54 L HA -0.240 4.101 4.340 0.001 0.000 0.211 54 L C 1.706 178.605 176.870 0.047 0.000 1.089 54 L CA 1.686 56.392 54.840 -0.224 0.000 0.757 54 L CB -0.927 40.913 42.059 -0.365 0.000 0.899 54 L HN 0.326 nan 8.230 nan 0.000 0.434 55 Y N -0.846 119.492 120.300 0.063 0.000 2.561 55 Y HA 0.080 4.630 4.550 0.001 0.000 0.291 55 Y C 1.492 177.456 175.900 0.106 0.000 1.141 55 Y CA -0.063 58.173 58.100 0.227 0.000 1.303 55 Y CB -1.232 37.398 38.460 0.284 0.000 1.015 55 Y HN 0.397 nan 8.280 nan 0.000 0.547 56 N N 1.499 120.271 118.700 0.121 0.000 2.738 56 N HA -0.248 4.492 4.740 0.001 0.000 0.249 56 N C -0.294 175.263 175.510 0.079 0.000 1.047 56 N CA 0.954 54.020 53.050 0.026 0.000 0.707 56 N CB -1.403 37.082 38.487 -0.004 0.000 0.937 56 N HN 0.615 nan 8.380 nan 0.000 0.545 57 N N -1.878 116.898 118.700 0.128 0.000 2.036 57 N HA 0.102 4.842 4.740 0.001 0.000 0.228 57 N C 0.683 176.270 175.510 0.128 0.000 1.368 57 N CA 0.156 53.287 53.050 0.136 0.000 0.846 57 N CB -0.003 38.599 38.487 0.192 0.000 1.145 57 N HN 0.381 nan 8.380 nan 0.000 0.502 58 E N 0.889 121.162 120.200 0.121 0.000 2.153 58 E HA -0.190 4.161 4.350 0.001 0.000 0.194 58 E C 1.162 177.776 176.600 0.023 0.000 0.988 58 E CA 1.018 57.477 56.400 0.098 0.000 0.811 58 E CB 0.111 29.881 29.700 0.115 0.000 0.746 58 E HN 0.582 nan 8.360 nan 0.000 0.466 59 E N 0.662 120.877 120.200 0.025 0.000 2.077 59 E HA -0.244 4.107 4.350 0.001 0.000 0.193 59 E C 1.940 178.540 176.600 0.001 0.000 0.989 59 E CA 1.141 57.543 56.400 0.003 0.000 0.800 59 E CB 0.207 29.914 29.700 0.011 0.000 0.746 59 E HN 0.110 nan 8.360 nan 0.000 0.452 60 Q N -0.344 119.469 119.800 0.023 0.000 2.096 60 Q HA -0.053 4.288 4.340 0.001 0.000 0.197 60 Q C 2.154 178.167 176.000 0.022 0.000 0.964 60 Q CA 1.057 56.874 55.803 0.023 0.000 0.838 60 Q CB 0.031 28.794 28.738 0.042 0.000 0.906 60 Q HN 0.148 nan 8.270 nan 0.000 0.444 61 V N 0.116 120.060 119.914 0.048 0.000 2.358 61 V HA -0.181 3.940 4.120 0.001 0.000 0.246 61 V C 2.099 178.174 176.094 -0.031 0.000 1.047 61 V CA 1.951 64.286 62.300 0.059 0.000 1.035 61 V CB -1.206 30.716 31.823 0.165 0.000 0.658 61 V HN 0.535 nan 8.190 nan 0.000 0.452 62 G N -0.096 108.647 108.800 -0.094 0.000 2.418 62 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 62 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 62 G C 1.581 176.424 174.900 -0.094 0.000 1.158 62 G CA 1.159 46.166 45.100 -0.154 0.000 0.771 62 G HN 0.443 nan 8.290 nan 0.000 0.545 63 L N 1.368 122.557 121.223 -0.056 0.000 2.046 63 L HA 0.180 4.521 4.340 0.001 0.000 0.208 63 L C 3.030 179.879 176.870 -0.036 0.000 1.077 63 L CA 2.074 56.890 54.840 -0.041 0.000 0.747 63 L CB -0.793 41.250 42.059 -0.026 0.000 0.896 63 L HN 0.231 nan 8.230 nan 0.000 0.432 64 A N -0.091 122.712 122.820 -0.028 0.000 1.877 64 A HA -0.207 4.114 4.320 0.001 0.000 0.216 64 A C 2.280 179.849 177.584 -0.025 0.000 1.186 64 A CA 2.215 54.237 52.037 -0.024 0.000 0.620 64 A CB -0.929 18.062 19.000 -0.015 0.000 0.822 64 A HN 0.500 nan 8.150 nan 0.000 0.443 65 I N -0.831 119.721 120.570 -0.030 0.000 2.127 65 I HA -0.313 3.857 4.170 0.001 0.000 0.241 65 I C 2.805 178.897 176.117 -0.042 0.000 1.075 65 I CA 1.761 63.041 61.300 -0.033 0.000 1.334 65 I CB -0.348 37.611 38.000 -0.068 0.000 1.040 65 I HN 0.292 nan 8.210 nan 0.000 0.405 66 R N -0.099 120.367 120.500 -0.057 0.000 2.115 66 R HA -0.133 4.207 4.340 0.001 0.000 0.230 66 R C 2.527 178.806 176.300 -0.035 0.000 1.111 66 R CA 1.479 57.548 56.100 -0.052 0.000 0.976 66 R CB -0.412 29.852 30.300 -0.060 0.000 0.870 66 R HN 0.311 nan 8.270 nan 0.000 0.445 67 S N 0.773 116.454 115.700 -0.030 0.000 2.368 67 S HA -0.103 4.368 4.470 0.001 0.000 0.224 67 S C 1.719 176.308 174.600 -0.019 0.000 1.029 67 S CA 1.107 59.294 58.200 -0.023 0.000 0.988 67 S CB 0.096 63.282 63.200 -0.023 0.000 0.838 67 S HN 0.093 nan 8.310 nan 0.000 0.462 68 K N 0.958 121.348 120.400 -0.017 0.000 2.217 68 K HA 0.141 4.462 4.320 0.001 0.000 0.202 68 K C 1.932 178.526 176.600 -0.009 0.000 1.051 68 K CA 0.734 57.015 56.287 -0.010 0.000 0.952 68 K CB -0.598 31.899 32.500 -0.004 0.000 0.736 68 K HN 0.504 nan 8.250 nan 0.000 0.453 69 I N 0.875 121.437 120.570 -0.014 0.000 2.233 69 I HA -0.220 3.950 4.170 0.001 0.000 0.243 69 I C 2.382 178.491 176.117 -0.013 0.000 1.093 69 I CA 1.101 62.393 61.300 -0.014 0.000 1.380 69 I CB -0.359 37.629 38.000 -0.020 0.000 1.067 69 I HN 0.007 nan 8.210 nan 0.000 0.413 70 A N 1.173 123.983 122.820 -0.016 0.000 1.933 70 A HA -0.244 4.076 4.320 0.001 0.000 0.218 70 A C 1.786 179.363 177.584 -0.011 0.000 1.175 70 A CA 2.166 54.194 52.037 -0.014 0.000 0.628 70 A CB -0.668 18.322 19.000 -0.016 0.000 0.814 70 A HN 0.600 nan 8.150 nan 0.000 0.444 71 D N -2.460 117.934 120.400 -0.011 0.000 2.340 71 D HA 0.297 4.938 4.640 0.001 0.000 0.220 71 D C 1.093 177.389 176.300 -0.008 0.000 1.039 71 D CA 0.871 54.866 54.000 -0.009 0.000 0.866 71 D CB -0.480 40.315 40.800 -0.009 0.000 0.913 71 D HN 0.789 nan 8.370 nan 0.000 0.523 72 G N -0.383 108.412 108.800 -0.008 0.000 2.157 72 G HA2 -0.335 3.625 3.960 0.001 0.000 0.248 72 G HA3 -0.335 3.625 3.960 0.001 0.000 0.248 72 G C 1.218 176.114 174.900 -0.008 0.000 0.979 72 G CA 0.435 45.529 45.100 -0.009 0.000 0.650 72 G HN 0.325 nan 8.290 nan 0.000 0.529 73 S N -1.513 114.184 115.700 -0.005 0.000 2.428 73 S HA 0.386 4.856 4.470 0.001 0.000 0.230 73 S C 0.847 175.447 174.600 -0.000 0.000 1.014 73 S CA 1.180 59.380 58.200 0.000 0.000 0.957 73 S CB 0.597 63.800 63.200 0.005 0.000 0.784 73 S HN 1.329 nan 8.310 nan 0.000 0.499 74 V N 0.254 120.166 119.914 -0.004 0.000 3.242 74 V HA 0.422 4.542 4.120 0.001 0.000 0.298 74 V C -1.939 174.150 176.094 -0.008 0.000 1.352 74 V CA -1.075 61.221 62.300 -0.006 0.000 1.052 74 V CB 2.406 34.238 31.823 0.015 0.000 1.101 74 V HN 0.050 nan 8.190 nan 0.000 0.446 75 K N 1.528 121.922 120.400 -0.009 0.000 2.203 75 K HA 0.512 4.833 4.320 0.001 0.000 0.251 75 K C 0.469 177.079 176.600 0.017 0.000 0.944 75 K CA -0.820 55.466 56.287 -0.001 0.000 0.829 75 K CB 1.938 34.434 32.500 -0.007 0.000 1.125 75 K HN 0.590 nan 8.250 nan 0.000 0.430 76 R N 2.270 122.784 120.500 0.024 0.000 2.091 76 R HA -0.192 4.148 4.340 0.001 0.000 0.238 76 R C 1.600 177.954 176.300 0.090 0.000 1.136 76 R CA 2.296 58.417 56.100 0.036 0.000 0.959 76 R CB -0.204 30.114 30.300 0.031 0.000 0.856 76 R HN 0.820 nan 8.270 nan 0.000 0.437 77 E N -0.794 119.463 120.200 0.094 0.000 2.267 77 E HA -0.198 4.152 4.350 0.001 0.000 0.197 77 E C 0.487 177.143 176.600 0.094 0.000 0.998 77 E CA 1.483 57.946 56.400 0.104 0.000 0.830 77 E CB -0.159 29.577 29.700 0.059 0.000 0.751 77 E HN 0.376 nan 8.360 nan 0.000 0.491 78 D N 0.418 120.856 120.400 0.064 0.000 2.354 78 D HA 0.105 4.745 4.640 0.001 0.000 0.209 78 D C 0.394 176.765 176.300 0.119 0.000 1.015 78 D CA 0.118 54.151 54.000 0.055 0.000 0.867 78 D CB 0.410 41.193 40.800 -0.027 0.000 0.933 78 D HN 0.173 nan 8.370 nan 0.000 0.520 79 I N 1.045 121.695 120.570 0.133 0.000 2.395 79 I HA 0.154 4.324 4.170 0.001 0.000 0.289 79 I C -0.145 176.116 176.117 0.241 0.000 1.023 79 I CA -0.539 60.871 61.300 0.184 0.000 1.350 79 I CB 0.475 38.550 38.000 0.125 0.000 1.409 79 I HN -0.190 nan 8.210 nan 0.000 0.507 80 F N 8.079 128.116 119.950 0.145 0.000 2.311 80 F HA 0.293 4.820 4.527 0.001 0.000 0.371 80 F C -0.645 175.233 175.800 0.129 0.000 1.083 80 F CA -0.717 57.337 58.000 0.090 0.000 1.113 80 F CB 0.566 39.560 39.000 -0.009 0.000 1.349 80 F HN 0.373 nan 8.300 nan 0.000 0.470 81 Y N 4.871 125.106 120.300 -0.109 0.000 2.328 81 Y HA 0.481 5.031 4.550 0.001 0.000 0.337 81 Y C -0.456 175.398 175.900 -0.077 0.000 1.008 81 Y CA -0.447 57.645 58.100 -0.013 0.000 1.129 81 Y CB 1.149 39.570 38.460 -0.064 0.000 1.185 81 Y HN 0.440 nan 8.280 nan 0.000 0.476 82 T N 5.063 119.181 114.554 -0.727 0.000 2.797 82 T HA 0.444 4.794 4.350 0.001 0.000 0.279 82 T C -0.761 173.499 174.700 -0.734 0.000 0.991 82 T CA -0.595 61.215 62.100 -0.483 0.000 0.979 82 T CB 1.301 70.130 68.868 -0.064 0.000 0.943 82 T HN 0.608 nan 8.240 nan 0.000 0.444 83 S N 2.033 117.587 115.700 -0.242 0.000 2.715 83 S HA 0.740 5.210 4.470 0.001 0.000 0.307 83 S C -1.358 173.260 174.600 0.030 0.000 1.119 83 S CA -0.876 57.336 58.200 0.021 0.000 0.937 83 S CB 0.907 64.319 63.200 0.354 0.000 1.150 83 S HN 0.604 nan 8.310 nan 0.000 0.521 84 K N 1.385 121.761 120.400 -0.040 0.000 2.468 84 K HA 0.425 4.745 4.320 0.001 0.000 0.252 84 K C -1.630 174.898 176.600 -0.120 0.000 0.932 84 K CA -0.793 55.348 56.287 -0.244 0.000 0.794 84 K CB 1.943 34.230 32.500 -0.354 0.000 1.241 84 K HN 0.427 nan 8.250 nan 0.000 0.428 85 L N 3.647 124.643 121.223 -0.378 0.000 2.369 85 L HA 0.215 4.556 4.340 0.001 0.000 0.279 85 L C -0.374 176.797 176.870 0.501 0.000 1.108 85 L CA -0.016 54.850 54.840 0.044 0.000 0.852 85 L CB 0.186 42.203 42.059 -0.072 0.000 1.169 85 L HN 0.632 nan 8.230 nan 0.000 0.452 86 W N 5.941 127.462 121.300 0.369 0.000 2.184 86 W HA 0.105 4.765 4.660 0.001 0.000 0.338 86 W C 0.873 177.438 176.519 0.077 0.000 1.257 86 W CA -0.936 56.602 57.345 0.323 0.000 1.243 86 W CB 1.392 31.072 29.460 0.367 0.000 1.122 86 W HN 0.672 nan 8.180 nan 0.000 0.585 87 C N 1.739 120.072 119.300 -1.612 0.000 2.401 87 C HA -0.224 4.236 4.460 0.001 0.000 0.286 87 C C 2.444 176.781 174.990 -1.089 0.000 1.332 87 C CA 1.903 59.814 59.018 -1.844 0.000 1.795 87 C CB -2.003 24.710 27.740 -1.712 0.000 1.922 87 C HN 0.736 nan 8.230 nan 0.000 0.520 88 T N -3.139 110.989 114.554 -0.709 0.000 3.129 88 T HA 0.140 4.490 4.350 0.001 0.000 0.251 88 T C 0.547 174.868 174.700 -0.632 0.000 1.117 88 T CA 0.482 62.247 62.100 -0.558 0.000 1.034 88 T CB -0.447 68.126 68.868 -0.493 0.000 0.968 88 T HN 0.455 nan 8.240 nan 0.000 0.526 89 F N -0.271 119.676 119.950 -0.005 0.000 2.764 89 F HA 0.504 5.031 4.527 0.001 0.000 0.310 89 F C 0.633 176.610 175.800 0.295 0.000 1.124 89 F CA -1.572 56.501 58.000 0.122 0.000 1.252 89 F CB 0.094 39.151 39.000 0.095 0.000 1.010 89 F HN 0.027 nan 8.300 nan 0.000 0.518 90 F N 0.566 120.571 119.950 0.092 0.000 2.661 90 F HA 0.104 4.632 4.527 0.001 0.000 0.298 90 F C 1.399 177.249 175.800 0.083 0.000 1.137 90 F CA 0.156 58.205 58.000 0.081 0.000 1.454 90 F CB -0.679 38.340 39.000 0.030 0.000 1.103 90 F HN 0.010 nan 8.300 nan 0.000 0.577 91 Q N 1.197 121.147 119.800 0.250 0.000 2.311 91 Q HA -0.001 4.339 4.340 0.001 0.000 0.272 91 Q C -1.386 174.698 176.000 0.140 0.000 1.012 91 Q CA -1.431 54.468 55.803 0.160 0.000 0.891 91 Q CB 0.646 29.456 28.738 0.120 0.000 1.201 91 Q HN -0.002 nan 8.270 nan 0.000 0.391 92 P HA -0.303 nan 4.420 nan 0.000 0.216 92 P C 1.185 178.532 177.300 0.078 0.000 1.154 92 P CA 1.405 64.552 63.100 0.078 0.000 0.865 92 P CB 0.108 31.843 31.700 0.059 0.000 0.789 93 Q N -0.805 119.042 119.800 0.079 0.000 2.364 93 Q HA -0.099 4.241 4.340 0.001 0.000 0.207 93 Q C 1.596 177.654 176.000 0.096 0.000 0.970 93 Q CA 1.519 57.367 55.803 0.074 0.000 0.888 93 Q CB -0.959 27.817 28.738 0.064 0.000 0.951 93 Q HN 0.348 nan 8.270 nan 0.000 0.469 94 M N -0.095 119.587 119.600 0.137 0.000 2.465 94 M HA 0.052 4.532 4.480 0.001 0.000 0.249 94 M C 1.784 178.198 176.300 0.189 0.000 1.130 94 M CA 0.075 55.492 55.300 0.195 0.000 1.067 94 M CB 0.493 33.264 32.600 0.285 0.000 1.394 94 M HN -0.026 nan 8.290 nan 0.000 0.483 95 V N 0.584 120.591 119.914 0.155 0.000 2.283 95 V HA -0.264 3.856 4.120 0.001 0.000 0.243 95 V C 2.260 178.416 176.094 0.102 0.000 1.039 95 V CA 1.949 64.342 62.300 0.154 0.000 1.016 95 V CB -0.686 31.203 31.823 0.110 0.000 0.650 95 V HN 0.509 nan 8.190 nan 0.000 0.449 96 Q N -0.126 119.703 119.800 0.048 0.000 2.079 96 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 96 Q C -0.162 175.822 176.000 -0.027 0.000 0.974 96 Q CA 1.883 57.684 55.803 -0.004 0.000 0.840 96 Q CB -0.823 27.909 28.738 -0.011 0.000 0.898 96 Q HN 0.493 nan 8.270 nan 0.000 0.430 97 P HA -0.130 nan 4.420 nan 0.000 0.218 97 P C 0.557 177.809 177.300 -0.079 0.000 1.148 97 P CA 1.835 64.921 63.100 -0.023 0.000 0.822 97 P CB -0.129 31.580 31.700 0.016 0.000 0.784 98 A N -0.486 122.264 122.820 -0.116 0.000 1.873 98 A HA -0.174 4.146 4.320 0.001 0.000 0.215 98 A C 2.096 179.606 177.584 -0.123 0.000 1.186 98 A CA 1.422 53.296 52.037 -0.271 0.000 0.616 98 A CB -1.639 17.153 19.000 -0.346 0.000 0.823 98 A HN 0.149 nan 8.150 nan 0.000 0.442 99 L N 0.367 121.528 121.223 -0.103 0.000 1.994 99 L HA -0.164 4.177 4.340 0.001 0.000 0.208 99 L C 2.119 178.859 176.870 -0.216 0.000 1.071 99 L CA 2.553 57.194 54.840 -0.332 0.000 0.745 99 L CB -1.066 40.665 42.059 -0.546 0.000 0.892 99 L HN 0.545 nan 8.230 nan 0.000 0.431 100 E N -1.059 119.054 120.200 -0.145 0.000 2.160 100 E HA -0.239 4.112 4.350 0.001 0.000 0.195 100 E C 2.252 178.811 176.600 -0.069 0.000 0.991 100 E CA 1.334 57.675 56.400 -0.097 0.000 0.810 100 E CB -0.221 29.439 29.700 -0.066 0.000 0.742 100 E HN 0.603 nan 8.360 nan 0.000 0.466 101 S N -0.049 115.613 115.700 -0.064 0.000 2.387 101 S HA -0.108 4.362 4.470 0.001 0.000 0.226 101 S C 2.086 176.684 174.600 -0.003 0.000 1.026 101 S CA 1.309 59.491 58.200 -0.030 0.000 0.972 101 S CB -0.013 63.163 63.200 -0.040 0.000 0.814 101 S HN 0.093 nan 8.310 nan 0.000 0.477 102 S N 1.634 117.333 115.700 -0.002 0.000 2.355 102 S HA 0.091 4.561 4.470 0.001 0.000 0.222 102 S C 1.783 176.375 174.600 -0.013 0.000 1.031 102 S CA 1.321 59.546 58.200 0.042 0.000 0.993 102 S CB -0.521 62.741 63.200 0.103 0.000 0.859 102 S HN 0.487 nan 8.310 nan 0.000 0.453 103 L N 1.439 122.625 121.223 -0.061 0.000 2.079 103 L HA -0.146 4.195 4.340 0.001 0.000 0.210 103 L C 2.550 179.375 176.870 -0.074 0.000 1.081 103 L CA 1.302 56.089 54.840 -0.089 0.000 0.752 103 L CB -0.460 41.538 42.059 -0.102 0.000 0.896 103 L HN 0.293 nan 8.230 nan 0.000 0.433 104 K N 0.670 121.040 120.400 -0.049 0.000 2.057 104 K HA -0.203 4.118 4.320 0.001 0.000 0.207 104 K C 2.120 178.702 176.600 -0.030 0.000 1.049 104 K CA 1.409 57.675 56.287 -0.035 0.000 0.931 104 K CB 0.093 32.581 32.500 -0.019 0.000 0.714 104 K HN 0.210 nan 8.250 nan 0.000 0.440 105 K N 0.381 120.769 120.400 -0.019 0.000 2.062 105 K HA -0.059 4.261 4.320 0.001 0.000 0.205 105 K C 2.098 178.673 176.600 -0.042 0.000 1.051 105 K CA 1.142 57.422 56.287 -0.012 0.000 0.941 105 K CB -0.034 32.476 32.500 0.018 0.000 0.719 105 K HN 0.134 nan 8.250 nan 0.000 0.440 106 L N 0.860 122.036 121.223 -0.077 0.000 2.141 106 L HA -0.133 4.207 4.340 0.001 0.000 0.209 106 L C 0.482 177.273 176.870 -0.131 0.000 1.094 106 L CA 0.799 55.552 54.840 -0.145 0.000 0.763 106 L CB -0.354 41.557 42.059 -0.248 0.000 0.908 106 L HN 0.279 nan 8.230 nan 0.000 0.437 107 Q N -0.057 119.682 119.800 -0.101 0.000 2.468 107 Q HA -0.190 4.150 4.340 0.001 0.000 0.289 107 Q C -0.612 175.318 176.000 -0.117 0.000 1.299 107 Q CA 0.360 56.109 55.803 -0.089 0.000 0.838 107 Q CB -1.912 26.785 28.738 -0.068 0.000 1.195 107 Q HN 0.453 nan 8.270 nan 0.000 0.456 108 L N -1.196 119.935 121.223 -0.154 0.000 2.313 108 L HA 0.318 4.658 4.340 0.001 0.000 0.268 108 L C 0.883 177.664 176.870 -0.149 0.000 1.010 108 L CA -0.665 54.056 54.840 -0.198 0.000 0.814 108 L CB 1.215 43.083 42.059 -0.319 0.000 1.304 108 L HN -0.058 nan 8.230 nan 0.000 0.441 109 D N -1.014 119.309 120.400 -0.127 0.000 2.240 109 D HA 0.013 4.654 4.640 0.001 0.000 0.206 109 D C -0.891 175.446 176.300 0.062 0.000 0.963 109 D CA 1.250 55.251 54.000 0.001 0.000 0.863 109 D CB 0.313 41.182 40.800 0.114 0.000 0.973 109 D HN 0.417 nan 8.370 nan 0.000 0.501 110 Y N -2.047 118.196 120.300 -0.094 0.000 2.625 110 Y HA 0.552 5.102 4.550 0.001 0.000 0.338 110 Y C -0.851 174.993 175.900 -0.092 0.000 1.123 110 Y CA -1.883 56.151 58.100 -0.110 0.000 1.046 110 Y CB 0.820 39.208 38.460 -0.119 0.000 1.299 110 Y HN -0.235 nan 8.280 nan 0.000 0.464 111 V N -1.219 118.678 119.914 -0.028 0.000 2.713 111 V HA 0.462 4.582 4.120 0.001 0.000 0.307 111 V C -0.358 175.740 176.094 0.006 0.000 1.052 111 V CA -0.408 61.883 62.300 -0.015 0.000 0.967 111 V CB 1.791 33.650 31.823 0.060 0.000 1.019 111 V HN 0.964 nan 8.190 nan 0.000 0.459 112 D N 1.569 121.867 120.400 -0.170 0.000 2.183 112 D HA 0.174 4.814 4.640 0.001 0.000 0.203 112 D C 0.050 176.048 176.300 -0.502 0.000 0.969 112 D CA 1.314 55.038 54.000 -0.460 0.000 0.842 112 D CB 0.215 40.365 40.800 -1.083 0.000 0.957 112 D HN 0.468 nan 8.370 nan 0.000 0.484 113 L N -0.584 120.436 121.223 -0.338 0.000 2.482 113 L HA 0.431 4.772 4.340 0.001 0.000 0.263 113 L C -2.207 174.691 176.870 0.046 0.000 0.957 113 L CA -1.092 53.682 54.840 -0.110 0.000 0.836 113 L CB 1.756 43.808 42.059 -0.012 0.000 1.324 113 L HN -0.179 nan 8.230 nan 0.000 0.406 114 Y N 4.718 124.971 120.300 -0.078 0.000 2.361 114 Y HA 0.734 5.285 4.550 0.001 0.000 0.337 114 Y C -1.448 174.442 175.900 -0.017 0.000 0.965 114 Y CA -0.994 57.074 58.100 -0.053 0.000 1.091 114 Y CB 1.518 39.942 38.460 -0.059 0.000 1.182 114 Y HN 0.561 nan 8.280 nan 0.000 0.450 115 L N 5.834 126.921 121.223 -0.227 0.000 2.330 115 L HA 0.519 4.859 4.340 0.001 0.000 0.271 115 L C -0.683 176.051 176.870 -0.227 0.000 1.013 115 L CA -1.226 53.516 54.840 -0.163 0.000 0.816 115 L CB 1.880 43.872 42.059 -0.112 0.000 1.287 115 L HN 0.479 nan 8.230 nan 0.000 0.435 116 L N 1.773 122.958 121.223 -0.063 0.000 2.369 116 L HA 0.116 4.456 4.340 0.001 0.000 0.279 116 L C 1.228 178.244 176.870 0.244 0.000 1.108 116 L CA -0.039 54.845 54.840 0.072 0.000 0.852 116 L CB 0.433 42.525 42.059 0.055 0.000 1.169 116 L HN 0.668 nan 8.230 nan 0.000 0.452 117 H N 3.232 122.455 119.070 0.256 0.000 2.387 117 H HA 0.022 4.579 4.556 0.001 0.000 0.299 117 H C -0.231 175.087 175.328 -0.016 0.000 1.090 117 H CA 1.147 57.299 56.048 0.175 0.000 1.332 117 H CB 0.368 30.380 29.762 0.417 0.000 1.386 117 H HN 0.401 nan 8.280 nan 0.000 0.516 118 F N -2.064 118.107 119.950 0.367 0.000 2.662 118 F HA 0.263 4.790 4.527 0.001 0.000 0.312 118 F C -1.820 174.101 175.800 0.202 0.000 1.113 118 F CA -2.298 55.796 58.000 0.157 0.000 0.951 118 F CB 1.789 40.694 39.000 -0.159 0.000 1.344 118 F HN -0.172 nan 8.300 nan 0.000 0.462 119 P HA 0.062 nan 4.420 nan 0.000 0.253 119 P C -0.512 176.681 177.300 -0.179 0.000 1.281 119 P CA 0.896 63.786 63.100 -0.351 0.000 0.792 119 P CB 0.083 31.106 31.700 -1.128 0.000 1.193 120 M N 0.322 119.775 119.600 -0.245 0.000 2.114 120 M HA 0.509 4.990 4.480 0.001 0.000 0.332 120 M C -0.027 175.955 176.300 -0.529 0.000 1.014 120 M CA -0.800 54.088 55.300 -0.686 0.000 0.956 120 M CB 2.314 34.224 32.600 -1.149 0.000 1.551 120 M HN -0.181 nan 8.290 nan 0.000 0.427 121 A N 5.199 127.913 122.820 -0.178 0.000 2.363 121 A HA 0.777 5.097 4.320 0.001 0.000 0.270 121 A C -0.571 176.987 177.584 -0.044 0.000 1.121 121 A CA -0.375 51.554 52.037 -0.181 0.000 0.800 121 A CB 0.409 19.482 19.000 0.121 0.000 1.052 121 A HN 0.903 nan 8.150 nan 0.000 0.493 122 L N 1.363 122.457 121.223 -0.214 0.000 2.303 122 L HA 0.469 4.809 4.340 0.001 0.000 0.266 122 L C 0.599 177.432 176.870 -0.060 0.000 1.011 122 L CA -1.045 53.766 54.840 -0.048 0.000 0.818 122 L CB 1.578 43.581 42.059 -0.093 0.000 1.326 122 L HN 0.787 nan 8.230 nan 0.000 0.435 123 K N 2.066 122.465 120.400 -0.001 0.000 2.491 123 K HA 0.079 4.399 4.320 0.001 0.000 0.279 123 K C -2.282 174.276 176.600 -0.070 0.000 1.026 123 K CA -1.103 55.170 56.287 -0.022 0.000 1.070 123 K CB 0.511 33.005 32.500 -0.011 0.000 0.887 123 K HN 0.157 nan 8.250 nan 0.000 0.481 124 P HA 0.113 nan 4.420 nan 0.000 0.268 124 P C -0.341 176.906 177.300 -0.089 0.000 1.204 124 P CA 0.017 63.040 63.100 -0.127 0.000 0.768 124 P CB 1.069 32.732 31.700 -0.061 0.000 0.842 125 G N 0.439 109.162 108.800 -0.127 0.000 2.341 125 G HA2 0.357 4.318 3.960 0.001 0.000 0.293 125 G HA3 0.357 4.318 3.960 0.001 0.000 0.293 125 G C 0.294 175.198 174.900 0.007 0.000 1.298 125 G CA 0.071 45.154 45.100 -0.029 0.000 0.868 125 G HN 0.298 nan 8.290 nan 0.000 0.540 126 E N -1.126 119.126 120.200 0.087 0.000 2.371 126 E HA 0.358 4.708 4.350 0.001 0.000 0.194 126 E C 1.205 177.909 176.600 0.173 0.000 1.012 126 E CA 1.520 58.022 56.400 0.169 0.000 0.860 126 E CB -0.081 29.706 29.700 0.146 0.000 0.811 126 E HN 0.846 nan 8.360 nan 0.000 0.502 127 T N 2.244 116.868 114.554 0.116 0.000 2.749 127 T HA 0.340 4.690 4.350 0.001 0.000 0.295 127 T C -1.887 172.914 174.700 0.168 0.000 0.936 127 T CA -1.050 61.118 62.100 0.113 0.000 1.060 127 T CB 1.658 70.567 68.868 0.069 0.000 0.904 127 T HN 0.051 nan 8.240 nan 0.000 0.500 128 P HA 0.061 nan 4.420 nan 0.000 0.218 128 P C 0.077 177.653 177.300 0.460 0.000 1.149 128 P CA 0.774 64.077 63.100 0.339 0.000 0.817 128 P CB 0.204 31.880 31.700 -0.040 0.000 0.785 129 L N 0.731 122.099 121.223 0.242 0.000 2.502 129 L HA 0.371 4.711 4.340 0.001 0.000 0.247 129 L C -2.391 174.537 176.870 0.097 0.000 1.180 129 L CA -2.041 52.922 54.840 0.204 0.000 0.956 129 L CB 1.091 43.218 42.059 0.112 0.000 1.282 129 L HN -0.139 nan 8.230 nan 0.000 0.470 130 P HA 0.175 nan 4.420 nan 0.000 0.271 130 P C -0.888 176.414 177.300 0.004 0.000 1.220 130 P CA -0.159 62.963 63.100 0.037 0.000 0.768 130 P CB 1.281 32.998 31.700 0.029 0.000 0.848 131 K N 2.197 122.585 120.400 -0.019 0.000 2.295 131 K HA 0.404 4.725 4.320 0.001 0.000 0.239 131 K C 0.079 176.648 176.600 -0.052 0.000 0.991 131 K CA -0.622 55.639 56.287 -0.044 0.000 0.845 131 K CB 1.284 33.757 32.500 -0.046 0.000 1.197 131 K HN 0.470 nan 8.250 nan 0.000 0.441 132 D N -0.755 119.604 120.400 -0.069 0.000 2.539 132 D HA 0.184 4.825 4.640 0.001 0.000 0.276 132 D C 1.138 177.409 176.300 -0.050 0.000 1.206 132 D CA -0.262 53.700 54.000 -0.063 0.000 1.081 132 D CB -0.181 40.569 40.800 -0.083 0.000 1.142 132 D HN 0.500 nan 8.370 nan 0.000 0.595 133 E N -0.703 119.471 120.200 -0.044 0.000 2.219 133 E HA -0.232 4.118 4.350 0.001 0.000 0.198 133 E C 1.221 177.800 176.600 -0.036 0.000 0.998 133 E CA 1.820 58.199 56.400 -0.035 0.000 0.818 133 E CB -1.256 28.426 29.700 -0.031 0.000 0.741 133 E HN 0.635 nan 8.360 nan 0.000 0.477 134 N N -1.258 117.417 118.700 -0.042 0.000 2.251 134 N HA 0.393 5.134 4.740 0.001 0.000 0.217 134 N C 1.028 176.514 175.510 -0.040 0.000 1.124 134 N CA 0.262 53.289 53.050 -0.038 0.000 0.843 134 N CB 1.171 39.635 38.487 -0.039 0.000 1.024 134 N HN 0.485 nan 8.380 nan 0.000 0.501 135 G N 0.719 109.493 108.800 -0.045 0.000 2.160 135 G HA2 -0.324 3.637 3.960 0.001 0.000 0.251 135 G HA3 -0.324 3.637 3.960 0.001 0.000 0.251 135 G C -0.037 174.836 174.900 -0.046 0.000 1.008 135 G CA 0.374 45.446 45.100 -0.046 0.000 0.724 135 G HN 0.282 nan 8.290 nan 0.000 0.514 136 K N -0.195 120.169 120.400 -0.059 0.000 2.156 136 K HA 0.658 4.979 4.320 0.001 0.000 0.271 136 K C 0.777 177.314 176.600 -0.105 0.000 0.995 136 K CA -0.123 56.122 56.287 -0.070 0.000 0.890 136 K CB 1.423 33.861 32.500 -0.104 0.000 1.073 136 K HN 0.755 nan 8.250 nan 0.000 0.454 137 V N 5.662 125.538 119.914 -0.063 0.000 2.585 137 V HA 0.204 4.325 4.120 0.001 0.000 0.296 137 V C 0.685 176.592 176.094 -0.311 0.000 1.035 137 V CA 0.001 62.276 62.300 -0.042 0.000 1.084 137 V CB 0.348 32.305 31.823 0.222 0.000 0.953 137 V HN 0.723 nan 8.190 nan 0.000 0.483 138 I N 6.037 126.492 120.570 -0.191 0.000 2.337 138 I HA 0.289 4.460 4.170 0.001 0.000 0.291 138 I C -0.110 175.962 176.117 -0.075 0.000 1.046 138 I CA -0.030 61.120 61.300 -0.250 0.000 1.324 138 I CB 0.265 38.194 38.000 -0.119 0.000 1.409 138 I HN 0.386 nan 8.210 nan 0.000 0.494 139 F N 3.952 123.884 119.950 -0.031 0.000 2.368 139 F HA 0.444 4.971 4.527 0.001 0.000 0.315 139 F C 0.439 176.203 175.800 -0.059 0.000 1.145 139 F CA -0.904 57.066 58.000 -0.051 0.000 1.095 139 F CB 0.286 39.140 39.000 -0.242 0.000 1.286 139 F HN 0.373 nan 8.300 nan 0.000 0.530 140 D N -1.391 119.119 120.400 0.182 0.000 2.547 140 D HA 0.417 5.058 4.640 0.001 0.000 0.231 140 D C -1.278 175.065 176.300 0.072 0.000 1.099 140 D CA -0.533 53.519 54.000 0.086 0.000 0.901 140 D CB 1.860 42.694 40.800 0.057 0.000 1.478 140 D HN 0.500 nan 8.370 nan 0.000 0.471 141 T N -0.217 114.367 114.554 0.050 0.000 2.874 141 T HA 0.627 4.977 4.350 0.001 0.000 0.321 141 T C -0.437 174.301 174.700 0.063 0.000 1.075 141 T CA -0.681 61.444 62.100 0.042 0.000 0.966 141 T CB 0.454 69.333 68.868 0.017 0.000 1.001 141 T HN 0.116 nan 8.240 nan 0.000 0.476 142 V N 2.373 122.342 119.914 0.092 0.000 2.656 142 V HA 0.418 4.539 4.120 0.001 0.000 0.307 142 V C -0.354 175.795 176.094 0.091 0.000 1.051 142 V CA -1.025 61.337 62.300 0.104 0.000 0.893 142 V CB 2.018 33.938 31.823 0.162 0.000 0.999 142 V HN 0.906 nan 8.190 nan 0.000 0.426 143 D N 2.846 123.288 120.400 0.071 0.000 2.346 143 D HA 0.103 4.743 4.640 0.001 0.000 0.260 143 D C 0.832 177.174 176.300 0.070 0.000 1.252 143 D CA -0.126 53.909 54.000 0.058 0.000 0.895 143 D CB 1.239 42.067 40.800 0.047 0.000 1.097 143 D HN 0.389 nan 8.370 nan 0.000 0.489 144 L N 3.527 124.790 121.223 0.067 0.000 2.129 144 L HA -0.185 4.156 4.340 0.001 0.000 0.212 144 L C 2.155 179.092 176.870 0.110 0.000 1.087 144 L CA 1.546 56.432 54.840 0.077 0.000 0.757 144 L CB -0.461 41.641 42.059 0.070 0.000 0.896 144 L HN 0.398 nan 8.230 nan 0.000 0.434 145 S N -0.977 114.780 115.700 0.094 0.000 2.382 145 S HA -0.142 4.329 4.470 0.001 0.000 0.228 145 S C 2.093 176.774 174.600 0.135 0.000 1.027 145 S CA 1.004 59.277 58.200 0.123 0.000 0.991 145 S CB -0.383 62.862 63.200 0.074 0.000 0.823 145 S HN 0.634 nan 8.310 nan 0.000 0.469 146 A N 1.247 124.122 122.820 0.092 0.000 1.898 146 A HA -0.093 4.228 4.320 0.001 0.000 0.216 146 A C 2.316 179.943 177.584 0.071 0.000 1.181 146 A CA 1.976 54.058 52.037 0.074 0.000 0.620 146 A CB -1.290 17.747 19.000 0.062 0.000 0.819 146 A HN 0.475 nan 8.150 nan 0.000 0.442 147 T N -1.404 113.192 114.554 0.069 0.000 2.746 147 T HA -0.178 4.172 4.350 0.001 0.000 0.267 147 T C 1.635 176.364 174.700 0.048 0.000 1.039 147 T CA 1.101 63.213 62.100 0.020 0.000 1.142 147 T CB -0.328 68.481 68.868 -0.098 0.000 0.866 147 T HN 0.686 nan 8.240 nan 0.000 0.444 148 W N 2.073 123.336 121.300 -0.061 0.000 2.388 148 W HA -0.087 4.573 4.660 0.001 0.000 0.294 148 W C 1.805 178.325 176.519 0.001 0.000 1.212 148 W CA 1.056 58.377 57.345 -0.039 0.000 1.271 148 W CB -0.103 29.340 29.460 -0.029 0.000 1.126 148 W HN 0.408 nan 8.180 nan 0.000 0.535 149 E N -0.049 120.173 120.200 0.037 0.000 2.160 149 E HA -0.210 4.140 4.350 0.001 0.000 0.195 149 E C 1.970 178.514 176.600 -0.093 0.000 0.991 149 E CA 1.595 57.974 56.400 -0.036 0.000 0.810 149 E CB -0.213 29.503 29.700 0.027 0.000 0.742 149 E HN 0.128 nan 8.360 nan 0.000 0.466 150 V N 0.799 120.666 119.914 -0.079 0.000 2.649 150 V HA -0.184 3.936 4.120 0.001 0.000 0.248 150 V C 2.164 178.183 176.094 -0.124 0.000 1.054 150 V CA 0.927 63.186 62.300 -0.067 0.000 1.073 150 V CB -0.268 31.546 31.823 -0.015 0.000 0.699 150 V HN 0.304 nan 8.190 nan 0.000 0.463 151 M N 0.032 119.492 119.600 -0.233 0.000 2.080 151 M HA -0.192 4.288 4.480 0.001 0.000 0.260 151 M C 2.192 178.262 176.300 -0.383 0.000 1.068 151 M CA 1.773 56.866 55.300 -0.346 0.000 1.109 151 M CB -1.118 31.083 32.600 -0.664 0.000 1.342 151 M HN 0.432 nan 8.290 nan 0.000 0.405 152 E N 0.085 120.010 120.200 -0.458 0.000 2.097 152 E HA -0.236 4.114 4.350 0.001 0.000 0.196 152 E C 2.101 178.690 176.600 -0.017 0.000 1.000 152 E CA 1.277 57.588 56.400 -0.149 0.000 0.804 152 E CB -0.210 29.433 29.700 -0.095 0.000 0.740 152 E HN 0.442 nan 8.360 nan 0.000 0.454 153 K N 0.585 120.948 120.400 -0.062 0.000 2.097 153 K HA -0.131 4.190 4.320 0.001 0.000 0.205 153 K C 2.074 178.648 176.600 -0.043 0.000 1.050 153 K CA 1.203 57.473 56.287 -0.028 0.000 0.938 153 K CB -0.071 32.410 32.500 -0.032 0.000 0.718 153 K HN 0.179 nan 8.250 nan 0.000 0.442 154 C N 0.978 120.232 119.300 -0.076 0.000 2.425 154 C HA -0.043 4.418 4.460 0.001 0.000 0.277 154 C C 2.583 177.510 174.990 -0.105 0.000 1.280 154 C CA 0.759 59.722 59.018 -0.092 0.000 1.744 154 C CB -0.557 27.119 27.740 -0.105 0.000 1.989 154 C HN 0.557 nan 8.230 nan 0.000 0.491 155 K N 0.926 121.249 120.400 -0.129 0.000 2.026 155 K HA -0.157 4.163 4.320 0.001 0.000 0.208 155 K C 1.488 178.024 176.600 -0.108 0.000 1.048 155 K CA 1.740 57.920 56.287 -0.179 0.000 0.929 155 K CB -0.191 32.086 32.500 -0.371 0.000 0.713 155 K HN 0.362 nan 8.250 nan 0.000 0.439 156 D N 0.139 120.532 120.400 -0.010 0.000 2.219 156 D HA -0.099 4.542 4.640 0.001 0.000 0.205 156 D C 1.513 177.811 176.300 -0.005 0.000 0.970 156 D CA 1.098 55.120 54.000 0.037 0.000 0.851 156 D CB 0.022 40.876 40.800 0.090 0.000 0.943 156 D HN 0.360 nan 8.370 nan 0.000 0.488 157 A N -0.219 122.585 122.820 -0.026 0.000 2.167 157 A HA 0.336 4.657 4.320 0.001 0.000 0.214 157 A C 1.777 179.334 177.584 -0.045 0.000 1.151 157 A CA 1.233 53.250 52.037 -0.033 0.000 0.735 157 A CB -0.131 18.846 19.000 -0.038 0.000 0.802 157 A HN 0.255 nan 8.150 nan 0.000 0.467 158 G N -1.575 107.188 108.800 -0.062 0.000 2.132 158 G HA2 -0.218 3.742 3.960 0.001 0.000 0.234 158 G HA3 -0.218 3.742 3.960 0.001 0.000 0.234 158 G C 0.622 175.482 174.900 -0.066 0.000 0.989 158 G CA 0.428 45.483 45.100 -0.076 0.000 0.676 158 G HN 0.421 nan 8.290 nan 0.000 0.522 159 L N -0.620 120.560 121.223 -0.070 0.000 2.408 159 L HA 0.576 4.916 4.340 0.001 0.000 0.215 159 L C 1.480 178.309 176.870 -0.068 0.000 1.081 159 L CA 1.048 55.850 54.840 -0.064 0.000 0.840 159 L CB 0.216 42.209 42.059 -0.109 0.000 1.002 159 L HN 0.502 nan 8.230 nan 0.000 0.468 160 A N -0.550 122.210 122.820 -0.099 0.000 2.343 160 A HA 0.394 4.714 4.320 0.001 0.000 0.308 160 A C 0.442 177.945 177.584 -0.134 0.000 1.092 160 A CA -0.575 51.404 52.037 -0.096 0.000 0.751 160 A CB 1.378 20.319 19.000 -0.100 0.000 1.203 160 A HN 0.006 nan 8.150 nan 0.000 0.452 161 K N 0.676 120.977 120.400 -0.166 0.000 2.057 161 K HA 0.044 4.364 4.320 0.001 0.000 0.206 161 K C 0.257 176.725 176.600 -0.219 0.000 1.050 161 K CA 1.347 57.453 56.287 -0.302 0.000 0.935 161 K CB 0.022 32.194 32.500 -0.548 0.000 0.715 161 K HN 0.624 nan 8.250 nan 0.000 0.439 162 S N -0.017 115.589 115.700 -0.157 0.000 2.570 162 S HA 0.533 5.004 4.470 0.001 0.000 0.286 162 S C -0.613 173.967 174.600 -0.033 0.000 1.099 162 S CA -0.950 57.220 58.200 -0.050 0.000 0.913 162 S CB 1.937 65.174 63.200 0.061 0.000 1.085 162 S HN 0.256 nan 8.310 nan 0.000 0.480 163 I N -1.081 119.486 120.570 -0.006 0.000 2.689 163 I HA 1.031 5.202 4.170 0.001 0.000 0.299 163 I C 0.047 176.290 176.117 0.210 0.000 1.059 163 I CA -0.724 60.593 61.300 0.029 0.000 1.055 163 I CB 1.896 39.774 38.000 -0.203 0.000 1.243 163 I HN 0.749 nan 8.210 nan 0.000 0.425 164 G N 3.340 112.277 108.800 0.229 0.000 2.731 164 G HA2 0.715 4.675 3.960 0.001 0.000 0.309 164 G HA3 0.715 4.675 3.960 0.001 0.000 0.309 164 G C -1.111 173.837 174.900 0.080 0.000 1.273 164 G CA -0.163 45.056 45.100 0.198 0.000 0.798 164 G HN 1.136 nan 8.290 nan 0.000 0.509 165 V N -3.213 116.617 119.914 -0.140 0.000 3.167 165 V HA 0.959 5.080 4.120 0.001 0.000 0.310 165 V C -0.483 175.511 176.094 -0.166 0.000 1.207 165 V CA -0.621 61.470 62.300 -0.347 0.000 1.059 165 V CB 1.445 32.558 31.823 -1.184 0.000 1.079 165 V HN 1.382 nan 8.190 nan 0.000 0.446 166 S N 0.374 116.047 115.700 -0.045 0.000 2.546 166 S HA 0.554 5.025 4.470 0.001 0.000 0.272 166 S C -0.241 174.465 174.600 0.176 0.000 1.140 166 S CA 0.075 58.308 58.200 0.056 0.000 0.920 166 S CB 0.683 63.864 63.200 -0.032 0.000 1.083 166 S HN 1.370 nan 8.310 nan 0.000 0.476 167 N N 1.016 119.821 118.700 0.175 0.000 2.747 167 N HA -0.164 4.576 4.740 0.001 0.000 0.249 167 N C -1.184 174.473 175.510 0.244 0.000 1.107 167 N CA 0.704 53.882 53.050 0.213 0.000 0.707 167 N CB -1.395 37.063 38.487 -0.048 0.000 1.054 167 N HN 0.368 nan 8.380 nan 0.000 0.555 168 F N 1.449 121.405 119.950 0.011 0.000 2.385 168 F HA 0.352 4.880 4.527 0.001 0.000 0.336 168 F C 1.260 177.068 175.800 0.014 0.000 1.100 168 F CA -1.130 56.855 58.000 -0.024 0.000 1.116 168 F CB 0.648 39.623 39.000 -0.042 0.000 1.166 168 F HN 0.103 nan 8.300 nan 0.000 0.511 169 N N 1.597 120.331 118.700 0.056 0.000 2.447 169 N HA 0.061 4.802 4.740 0.001 0.000 0.271 169 N C 0.838 176.352 175.510 0.007 0.000 1.226 169 N CA -0.517 52.558 53.050 0.042 0.000 0.980 169 N CB -0.183 38.274 38.487 -0.050 0.000 1.206 169 N HN 0.608 nan 8.380 nan 0.000 0.558 170 Y N 0.407 120.569 120.300 -0.229 0.000 2.069 170 Y HA -0.209 4.342 4.550 0.001 0.000 0.278 170 Y C 1.998 177.653 175.900 -0.407 0.000 1.175 170 Y CA 1.987 59.778 58.100 -0.516 0.000 1.134 170 Y CB -0.232 37.705 38.460 -0.872 0.000 0.965 170 Y HN 0.561 nan 8.280 nan 0.000 0.498 171 R N -0.103 119.971 120.500 -0.710 0.000 2.115 171 R HA -0.146 4.194 4.340 0.001 0.000 0.230 171 R C 2.375 178.453 176.300 -0.371 0.000 1.111 171 R CA 1.717 57.412 56.100 -0.675 0.000 0.976 171 R CB -0.243 29.797 30.300 -0.434 0.000 0.870 171 R HN 0.560 nan 8.270 nan 0.000 0.445 172 Q N 0.100 119.758 119.800 -0.237 0.000 2.172 172 Q HA -0.048 4.292 4.340 0.001 0.000 0.200 172 Q C 2.067 178.122 176.000 0.091 0.000 0.964 172 Q CA 0.899 56.634 55.803 -0.115 0.000 0.855 172 Q CB 0.086 28.653 28.738 -0.285 0.000 0.918 172 Q HN 0.325 nan 8.270 nan 0.000 0.444 173 L N 0.703 121.983 121.223 0.094 0.000 2.017 173 L HA -0.195 4.145 4.340 0.001 0.000 0.208 173 L C 2.345 179.210 176.870 -0.008 0.000 1.073 173 L CA 0.945 55.835 54.840 0.083 0.000 0.745 173 L CB -0.353 41.845 42.059 0.232 0.000 0.894 173 L HN 0.215 nan 8.230 nan 0.000 0.432 174 E N -0.162 119.980 120.200 -0.097 0.000 2.130 174 E HA -0.248 4.102 4.350 0.001 0.000 0.196 174 E C 2.237 178.773 176.600 -0.108 0.000 0.998 174 E CA 1.281 57.612 56.400 -0.114 0.000 0.806 174 E CB -0.185 29.321 29.700 -0.324 0.000 0.738 174 E HN 0.443 nan 8.360 nan 0.000 0.459 175 M N -0.116 119.411 119.600 -0.122 0.000 2.149 175 M HA -0.141 4.339 4.480 0.001 0.000 0.261 175 M C 2.411 178.653 176.300 -0.096 0.000 1.064 175 M CA 1.189 56.433 55.300 -0.093 0.000 1.102 175 M CB -0.716 31.837 32.600 -0.078 0.000 1.369 175 M HN 0.102 nan 8.290 nan 0.000 0.408 176 I N -0.271 120.210 120.570 -0.148 0.000 2.277 176 I HA -0.240 3.930 4.170 0.001 0.000 0.243 176 I C 2.303 178.302 176.117 -0.197 0.000 1.094 176 I CA 0.713 61.846 61.300 -0.278 0.000 1.393 176 I CB -0.284 37.349 38.000 -0.611 0.000 1.078 176 I HN 0.176 nan 8.210 nan 0.000 0.417 177 L N 0.783 121.923 121.223 -0.138 0.000 2.131 177 L HA -0.182 4.158 4.340 0.001 0.000 0.210 177 L C 1.274 178.123 176.870 -0.034 0.000 1.092 177 L CA 1.143 55.942 54.840 -0.068 0.000 0.759 177 L CB -0.505 41.547 42.059 -0.011 0.000 0.903 177 L HN 0.379 nan 8.230 nan 0.000 0.435 178 N N 0.182 118.860 118.700 -0.036 0.000 2.235 178 N HA 0.035 4.775 4.740 0.001 0.000 0.209 178 N C 0.052 175.551 175.510 -0.019 0.000 1.122 178 N CA 0.047 53.084 53.050 -0.021 0.000 0.845 178 N CB 0.214 38.688 38.487 -0.021 0.000 1.004 178 N HN 0.444 nan 8.380 nan 0.000 0.499 179 K N 1.401 121.788 120.400 -0.021 0.000 2.298 179 K HA 0.333 4.653 4.320 0.001 0.000 0.280 179 K C -2.593 174.012 176.600 0.009 0.000 1.032 179 K CA -1.306 54.980 56.287 -0.002 0.000 0.958 179 K CB 0.309 32.817 32.500 0.013 0.000 0.978 179 K HN -0.226 nan 8.250 nan 0.000 0.472 180 P HA 0.024 nan 4.420 nan 0.000 0.264 180 P C 0.358 177.665 177.300 0.012 0.000 1.193 180 P CA 0.763 63.867 63.100 0.007 0.000 0.763 180 P CB 0.646 32.350 31.700 0.006 0.000 0.810 181 G N 2.012 110.814 108.800 0.003 0.000 2.160 181 G HA2 -0.276 3.685 3.960 0.001 0.000 0.251 181 G HA3 -0.276 3.685 3.960 0.001 0.000 0.251 181 G C -0.047 174.854 174.900 0.001 0.000 1.008 181 G CA -0.277 44.820 45.100 -0.004 0.000 0.724 181 G HN 0.613 nan 8.290 nan 0.000 0.514 182 L N -0.025 121.209 121.223 0.019 0.000 2.559 182 L HA 0.419 4.759 4.340 0.001 0.000 0.274 182 L C 1.480 178.339 176.870 -0.018 0.000 1.205 182 L CA 1.585 56.456 54.840 0.052 0.000 0.907 182 L CB 0.576 42.668 42.059 0.055 0.000 1.153 182 L HN 0.284 nan 8.230 nan 0.000 0.490 183 K N 3.610 123.968 120.400 -0.070 0.000 2.190 183 K HA 0.098 4.418 4.320 0.001 0.000 0.202 183 K C -0.623 175.704 176.600 -0.455 0.000 1.045 183 K CA 0.427 56.502 56.287 -0.354 0.000 0.976 183 K CB 0.262 32.434 32.500 -0.547 0.000 0.849 183 K HN 0.577 nan 8.250 nan 0.000 0.468 184 Y N 1.946 122.343 120.300 0.162 0.000 2.346 184 Y HA 0.246 4.796 4.550 0.001 0.000 0.332 184 Y C -0.750 175.360 175.900 0.349 0.000 0.985 184 Y CA -1.512 56.699 58.100 0.184 0.000 1.112 184 Y CB 1.318 39.844 38.460 0.110 0.000 1.170 184 Y HN -0.066 nan 8.280 nan 0.000 0.447 185 K N 2.992 123.604 120.400 0.353 0.000 2.168 185 K HA 0.478 4.799 4.320 0.001 0.000 0.258 185 K C -2.834 173.943 176.600 0.295 0.000 1.010 185 K CA -1.760 54.666 56.287 0.231 0.000 0.929 185 K CB 0.378 32.918 32.500 0.067 0.000 0.998 185 K HN 0.213 nan 8.250 nan 0.000 0.479 186 P HA -0.077 nan 4.420 nan 0.000 0.268 186 P C 0.974 178.323 177.300 0.082 0.000 1.204 186 P CA -0.386 62.791 63.100 0.127 0.000 0.768 186 P CB 0.791 32.358 31.700 -0.222 0.000 0.842 187 V N 0.858 120.841 119.914 0.114 0.000 2.719 187 V HA -0.019 4.102 4.120 0.001 0.000 0.252 187 V C 0.956 177.070 176.094 0.033 0.000 1.065 187 V CA 1.128 63.469 62.300 0.068 0.000 1.086 187 V CB -1.230 30.647 31.823 0.091 0.000 0.700 187 V HN 0.753 nan 8.190 nan 0.000 0.467 188 C N -0.864 118.454 119.300 0.030 0.000 3.288 188 C HA 0.789 5.249 4.460 0.001 0.000 0.318 188 C C -0.937 174.043 174.990 -0.015 0.000 1.356 188 C CA -0.772 58.255 59.018 0.016 0.000 1.359 188 C CB 1.108 28.876 27.740 0.047 0.000 1.688 188 C HN 0.395 nan 8.230 nan 0.000 0.467 189 N N 1.215 119.917 118.700 0.002 0.000 2.491 189 N HA 0.302 5.042 4.740 0.001 0.000 0.274 189 N C -1.197 174.339 175.510 0.043 0.000 1.023 189 N CA 0.082 53.135 53.050 0.006 0.000 0.902 189 N CB 1.574 40.087 38.487 0.043 0.000 1.267 189 N HN 0.907 nan 8.380 nan 0.000 0.503 190 Q N 3.294 123.128 119.800 0.057 0.000 2.337 190 Q HA 0.457 4.797 4.340 0.001 0.000 0.255 190 Q C -0.733 175.342 176.000 0.125 0.000 0.997 190 Q CA -0.509 55.352 55.803 0.097 0.000 0.925 190 Q CB 0.537 29.348 28.738 0.121 0.000 1.212 190 Q HN 0.505 nan 8.270 nan 0.000 0.436 191 V N 0.520 120.427 119.914 -0.011 0.000 3.078 191 V HA 0.498 4.619 4.120 0.001 0.000 0.311 191 V C -0.492 175.203 176.094 -0.665 0.000 1.138 191 V CA -1.247 60.948 62.300 -0.175 0.000 1.007 191 V CB 1.755 33.560 31.823 -0.029 0.000 1.045 191 V HN 0.841 nan 8.190 nan 0.000 0.432 192 E N 0.665 120.332 120.200 -0.887 0.000 2.480 192 E HA 0.282 4.632 4.350 0.001 0.000 0.258 192 E C -0.943 175.465 176.600 -0.319 0.000 0.984 192 E CA 0.170 56.199 56.400 -0.618 0.000 0.930 192 E CB 0.518 30.099 29.700 -0.198 0.000 0.936 192 E HN 0.958 nan 8.360 nan 0.000 0.466 193 C N 5.534 124.707 119.300 -0.212 0.000 2.871 193 C HA 0.545 5.005 4.460 0.001 0.000 0.378 193 C C -1.769 173.183 174.990 -0.062 0.000 1.052 193 C CA -0.406 58.489 59.018 -0.204 0.000 1.250 193 C CB 0.138 27.811 27.740 -0.111 0.000 1.689 193 C HN 1.040 nan 8.230 nan 0.000 0.506 194 H N 2.334 121.471 119.070 0.111 0.000 2.932 194 H HA 0.481 5.037 4.556 0.001 0.000 0.307 194 H C -2.897 172.510 175.328 0.131 0.000 1.391 194 H CA -1.367 54.752 56.048 0.118 0.000 1.130 194 H CB 0.062 29.875 29.762 0.084 0.000 1.836 194 H HN 0.066 nan 8.280 nan 0.000 0.522 195 P HA -0.136 nan 4.420 nan 0.000 0.220 195 P C 0.522 177.981 177.300 0.265 0.000 1.144 195 P CA 1.601 64.716 63.100 0.025 0.000 0.800 195 P CB -0.007 31.570 31.700 -0.204 0.000 0.772 196 Y N -2.326 118.176 120.300 0.336 0.000 2.517 196 Y HA 0.167 4.718 4.550 0.001 0.000 0.281 196 Y C 0.967 176.969 175.900 0.170 0.000 1.125 196 Y CA -0.531 57.735 58.100 0.277 0.000 1.283 196 Y CB 0.519 39.185 38.460 0.344 0.000 1.042 196 Y HN -0.154 nan 8.280 nan 0.000 0.547 197 L N 1.630 122.919 121.223 0.110 0.000 2.470 197 L HA 0.235 4.576 4.340 0.001 0.000 0.256 197 L C 0.139 176.906 176.870 -0.171 0.000 1.357 197 L CA -0.352 54.414 54.840 -0.124 0.000 0.902 197 L CB 0.193 42.084 42.059 -0.280 0.000 1.121 197 L HN 0.018 nan 8.230 nan 0.000 0.507 198 N N 0.660 119.353 118.700 -0.011 0.000 2.398 198 N HA -0.035 4.705 4.740 0.001 0.000 0.188 198 N C 0.130 175.635 175.510 -0.008 0.000 1.122 198 N CA 0.259 53.339 53.050 0.049 0.000 0.866 198 N CB 0.021 38.627 38.487 0.199 0.000 0.970 198 N HN 0.525 nan 8.380 nan 0.000 0.462 199 Q N -0.785 118.990 119.800 -0.041 0.000 2.481 199 Q HA -0.191 4.149 4.340 0.001 0.000 0.272 199 Q C 0.508 176.472 176.000 -0.061 0.000 1.157 199 Q CA 0.941 56.715 55.803 -0.047 0.000 0.935 199 Q CB -2.653 26.060 28.738 -0.042 0.000 1.338 199 Q HN 0.669 nan 8.270 nan 0.000 0.494 200 S N -0.220 115.440 115.700 -0.067 0.000 2.374 200 S HA -0.201 4.269 4.470 0.001 0.000 0.227 200 S C 1.654 176.164 174.600 -0.150 0.000 1.037 200 S CA 1.590 59.740 58.200 -0.084 0.000 1.024 200 S CB -0.058 63.102 63.200 -0.066 0.000 0.861 200 S HN 0.468 nan 8.310 nan 0.000 0.456 201 K N 0.519 120.759 120.400 -0.266 0.000 2.025 201 K HA 0.097 4.417 4.320 0.001 0.000 0.207 201 K C 2.145 178.455 176.600 -0.483 0.000 1.049 201 K CA 0.981 56.929 56.287 -0.565 0.000 0.933 201 K CB -0.342 31.547 32.500 -1.020 0.000 0.714 201 K HN 0.176 nan 8.250 nan 0.000 0.438 202 L N 1.060 122.163 121.223 -0.200 0.000 2.141 202 L HA -0.080 4.260 4.340 0.001 0.000 0.209 202 L C 1.934 178.898 176.870 0.156 0.000 1.094 202 L CA 1.182 56.119 54.840 0.163 0.000 0.763 202 L CB -0.357 41.835 42.059 0.221 0.000 0.908 202 L HN 0.097 nan 8.230 nan 0.000 0.437 203 L N -0.556 120.688 121.223 0.034 0.000 2.046 203 L HA -0.181 4.159 4.340 0.001 0.000 0.208 203 L C 1.981 178.853 176.870 0.002 0.000 1.077 203 L CA 1.843 56.690 54.840 0.011 0.000 0.747 203 L CB -0.934 41.103 42.059 -0.036 0.000 0.896 203 L HN 0.273 nan 8.230 nan 0.000 0.432 204 D N -1.101 119.287 120.400 -0.019 0.000 2.144 204 D HA -0.225 4.416 4.640 0.001 0.000 0.200 204 D C 2.001 178.315 176.300 0.023 0.000 0.978 204 D CA 1.438 55.424 54.000 -0.022 0.000 0.833 204 D CB -0.268 40.500 40.800 -0.053 0.000 0.961 204 D HN 0.434 nan 8.370 nan 0.000 0.470 205 F N 0.994 120.928 119.950 -0.027 0.000 2.084 205 F HA -0.224 4.303 4.527 0.001 0.000 0.296 205 F C 2.299 178.135 175.800 0.060 0.000 1.111 205 F CA 1.254 59.284 58.000 0.050 0.000 1.224 205 F CB -0.287 38.812 39.000 0.166 0.000 0.991 205 F HN -0.042 nan 8.300 nan 0.000 0.471 206 C N 1.318 120.583 119.300 -0.058 0.000 2.413 206 C HA -0.176 4.284 4.460 0.001 0.000 0.276 206 C C 2.711 177.589 174.990 -0.186 0.000 1.248 206 C CA 1.374 60.303 59.018 -0.149 0.000 1.742 206 C CB -1.129 26.626 27.740 0.026 0.000 2.017 206 C HN 0.474 nan 8.230 nan 0.000 0.481 207 K N 1.376 121.705 120.400 -0.119 0.000 2.044 207 K HA -0.186 4.134 4.320 0.001 0.000 0.210 207 K C 2.192 178.709 176.600 -0.139 0.000 1.049 207 K CA 2.011 58.234 56.287 -0.106 0.000 0.927 207 K CB -0.437 32.019 32.500 -0.073 0.000 0.713 207 K HN 0.661 nan 8.250 nan 0.000 0.443 208 S N 0.839 116.432 115.700 -0.178 0.000 2.440 208 S HA -0.105 4.366 4.470 0.001 0.000 0.238 208 S C 1.425 175.891 174.600 -0.224 0.000 1.010 208 S CA 1.106 59.198 58.200 -0.181 0.000 0.972 208 S CB 0.017 63.117 63.200 -0.167 0.000 0.774 208 S HN 0.113 nan 8.310 nan 0.000 0.501 209 K N 0.836 121.047 120.400 -0.315 0.000 2.387 209 K HA 0.192 4.513 4.320 0.001 0.000 0.203 209 K C -0.330 176.173 176.600 -0.162 0.000 1.030 209 K CA 0.200 56.328 56.287 -0.265 0.000 1.099 209 K CB -0.043 32.212 32.500 -0.407 0.000 0.863 209 K HN 0.385 nan 8.250 nan 0.000 0.529 210 D N 1.250 121.568 120.400 -0.136 0.000 2.723 210 D HA -0.206 4.435 4.640 0.001 0.000 0.236 210 D C -0.394 175.859 176.300 -0.078 0.000 1.138 210 D CA 0.730 54.675 54.000 -0.092 0.000 0.676 210 D CB -1.322 39.434 40.800 -0.072 0.000 1.069 210 D HN 0.295 nan 8.370 nan 0.000 0.430 211 I N 0.605 121.120 120.570 -0.090 0.000 2.377 211 I HA 0.187 4.357 4.170 0.001 0.000 0.293 211 I C 0.800 176.892 176.117 -0.042 0.000 0.987 211 I CA -0.903 60.363 61.300 -0.057 0.000 1.185 211 I CB 1.915 39.879 38.000 -0.059 0.000 1.341 211 I HN -0.289 nan 8.210 nan 0.000 0.455 212 V N 6.998 126.898 119.914 -0.024 0.000 2.555 212 V HA 0.119 4.239 4.120 0.001 0.000 0.286 212 V C 0.133 176.227 176.094 0.001 0.000 1.044 212 V CA -0.392 61.899 62.300 -0.016 0.000 1.026 212 V CB 1.420 33.236 31.823 -0.011 0.000 0.981 212 V HN 0.470 nan 8.190 nan 0.000 0.480 213 L N 6.319 127.541 121.223 -0.002 0.000 2.260 213 L HA 0.449 4.789 4.340 0.001 0.000 0.289 213 L C -0.414 176.462 176.870 0.009 0.000 1.057 213 L CA -0.063 54.782 54.840 0.008 0.000 0.811 213 L CB 1.124 43.183 42.059 0.000 0.000 1.184 213 L HN 0.468 nan 8.230 nan 0.000 0.429 214 V N 5.310 125.241 119.914 0.029 0.000 2.370 214 V HA 0.490 4.611 4.120 0.001 0.000 0.279 214 V C 0.516 176.625 176.094 0.025 0.000 1.029 214 V CA -0.600 61.729 62.300 0.047 0.000 0.870 214 V CB 1.243 33.125 31.823 0.099 0.000 0.984 214 V HN 0.869 nan 8.190 nan 0.000 0.451 215 A N 4.501 127.327 122.820 0.011 0.000 2.302 215 A HA 0.601 4.922 4.320 0.001 0.000 0.295 215 A C -0.044 177.567 177.584 0.045 0.000 1.235 215 A CA -0.294 51.734 52.037 -0.014 0.000 0.876 215 A CB -0.360 18.637 19.000 -0.004 0.000 1.133 215 A HN 1.149 nan 8.150 nan 0.000 0.533 216 H N 0.288 119.383 119.070 0.042 0.000 2.508 216 H HA 0.628 5.184 4.556 0.001 0.000 0.344 216 H C 0.381 175.754 175.328 0.075 0.000 1.192 216 H CA -0.579 55.493 56.048 0.039 0.000 1.290 216 H CB 0.717 30.496 29.762 0.028 0.000 1.571 216 H HN 0.620 nan 8.280 nan 0.000 0.555 217 S N -0.670 115.217 115.700 0.312 0.000 3.587 217 S HA -0.236 4.234 4.470 0.001 0.000 0.337 217 S C 1.276 175.982 174.600 0.177 0.000 1.119 217 S CA 0.621 58.957 58.200 0.227 0.000 0.976 217 S CB -1.959 61.454 63.200 0.356 0.000 0.922 217 S HN 1.036 nan 8.310 nan 0.000 0.503 218 A N 0.004 122.900 122.820 0.127 0.000 2.067 218 A HA 0.207 4.527 4.320 0.001 0.000 0.219 218 A C 1.489 179.119 177.584 0.076 0.000 1.158 218 A CA 1.179 53.293 52.037 0.127 0.000 0.661 218 A CB -0.208 18.845 19.000 0.087 0.000 0.801 218 A HN 0.647 nan 8.150 nan 0.000 0.452 219 L N -1.318 119.908 121.223 0.004 0.000 2.818 219 L HA 0.336 4.676 4.340 0.001 0.000 0.243 219 L C 1.238 177.999 176.870 -0.182 0.000 1.185 219 L CA 0.364 55.166 54.840 -0.063 0.000 0.988 219 L CB -0.019 42.017 42.059 -0.038 0.000 1.292 219 L HN 0.480 nan 8.230 nan 0.000 0.519 220 G N 0.937 109.568 108.800 -0.282 0.000 2.142 220 G HA2 -0.275 3.685 3.960 0.001 0.000 0.225 220 G HA3 -0.275 3.685 3.960 0.001 0.000 0.225 220 G C 0.315 174.802 174.900 -0.689 0.000 1.015 220 G CA 0.515 45.221 45.100 -0.656 0.000 0.716 220 G HN 0.672 nan 8.290 nan 0.000 0.508 221 T N -4.097 110.270 114.554 -0.313 0.000 0.541 221 T HA -0.157 4.193 4.350 0.001 0.000 0.774 221 T C 0.908 175.541 174.700 -0.111 0.000 0.992 221 T CA 1.741 63.746 62.100 -0.159 0.000 4.077 221 T CB -0.888 67.909 68.868 -0.118 0.000 2.303 221 T HN 2.027 nan 8.240 nan 0.000 0.398 222 Q N 0.891 120.684 119.800 -0.012 0.000 2.365 222 Q HA 0.271 4.611 4.340 0.001 0.000 0.203 222 Q C 0.911 176.956 176.000 0.075 0.000 0.929 222 Q CA 0.132 55.947 55.803 0.020 0.000 0.948 222 Q CB -0.091 28.662 28.738 0.024 0.000 1.043 222 Q HN 0.819 nan 8.270 nan 0.000 0.505 223 R N 0.741 121.289 120.500 0.080 0.000 3.525 223 R HA -0.172 4.168 4.340 0.001 0.000 0.276 223 R C -0.519 175.873 176.300 0.155 0.000 1.116 223 R CA 0.580 56.740 56.100 0.100 0.000 0.745 223 R CB -2.527 27.793 30.300 0.034 0.000 1.185 223 R HN 0.527 nan 8.270 nan 0.000 0.454 224 H N 1.264 120.426 119.070 0.154 0.000 2.582 224 H HA 0.022 4.578 4.556 0.001 0.000 0.345 224 H C 1.396 176.783 175.328 0.098 0.000 1.104 224 H CA 0.915 57.045 56.048 0.137 0.000 1.390 224 H CB 1.151 31.044 29.762 0.219 0.000 1.461 224 H HN 0.198 nan 8.280 nan 0.000 0.551 225 K N 4.272 124.461 120.400 -0.351 0.000 2.281 225 K HA -0.076 4.245 4.320 0.001 0.000 0.203 225 K C 1.942 178.465 176.600 -0.128 0.000 1.046 225 K CA 1.199 57.375 56.287 -0.185 0.000 0.938 225 K CB -0.903 31.454 32.500 -0.238 0.000 0.737 225 K HN 0.667 nan 8.250 nan 0.000 0.458 226 L N -1.870 119.273 121.223 -0.133 0.000 2.141 226 L HA 0.088 4.429 4.340 0.001 0.000 0.209 226 L C 2.234 178.703 176.870 -0.668 0.000 1.094 226 L CA 1.736 56.239 54.840 -0.562 0.000 0.763 226 L CB -0.329 41.145 42.059 -0.973 0.000 0.908 226 L HN 0.405 nan 8.230 nan 0.000 0.437 227 W N -2.881 118.570 121.300 0.252 0.000 2.835 227 W HA 0.341 5.001 4.660 0.001 0.000 0.278 227 W C -0.073 176.598 176.519 0.253 0.000 1.075 227 W CA -0.284 57.222 57.345 0.268 0.000 1.439 227 W CB 0.766 30.359 29.460 0.222 0.000 0.927 227 W HN -0.393 nan 8.180 nan 0.000 0.604 228 V N 1.488 121.630 119.914 0.380 0.000 2.686 228 V HA 0.172 4.292 4.120 0.001 0.000 0.306 228 V C -0.744 175.494 176.094 0.239 0.000 1.065 228 V CA -0.900 61.602 62.300 0.337 0.000 0.894 228 V CB 2.120 34.145 31.823 0.338 0.000 1.004 228 V HN -0.165 nan 8.190 nan 0.000 0.424 229 D N 6.364 126.912 120.400 0.248 0.000 2.383 229 D HA 0.185 4.826 4.640 0.001 0.000 0.252 229 D C -1.330 175.074 176.300 0.174 0.000 1.166 229 D CA -1.495 52.616 54.000 0.185 0.000 0.879 229 D CB 2.242 43.154 40.800 0.187 0.000 1.164 229 D HN 0.272 nan 8.370 nan 0.000 0.462 230 P HA -0.103 nan 4.420 nan 0.000 0.222 230 P C 0.321 177.675 177.300 0.091 0.000 1.147 230 P CA 0.929 64.081 63.100 0.086 0.000 0.790 230 P CB 0.275 32.001 31.700 0.042 0.000 0.780 231 N N -0.335 118.424 118.700 0.098 0.000 2.467 231 N HA -0.023 4.717 4.740 0.001 0.000 0.184 231 N C 0.446 176.012 175.510 0.093 0.000 1.106 231 N CA -0.099 52.999 53.050 0.081 0.000 0.892 231 N CB -0.143 38.387 38.487 0.071 0.000 0.969 231 N HN 0.176 nan 8.380 nan 0.000 0.454 232 S N 1.480 117.276 115.700 0.159 0.000 2.566 232 S HA 0.127 4.598 4.470 0.001 0.000 0.280 232 S C -2.247 172.392 174.600 0.066 0.000 1.343 232 S CA -1.236 57.051 58.200 0.146 0.000 1.036 232 S CB 0.374 63.819 63.200 0.407 0.000 0.866 232 S HN 0.048 nan 8.310 nan 0.000 0.526 233 P HA 0.182 nan 4.420 nan 0.000 0.271 233 P C -0.762 176.639 177.300 0.168 0.000 1.218 233 P CA -0.541 62.556 63.100 -0.006 0.000 0.780 233 P CB 0.454 32.081 31.700 -0.121 0.000 0.901 234 V N 4.713 124.694 119.914 0.111 0.000 2.372 234 V HA -0.027 4.094 4.120 0.001 0.000 0.261 234 V C 2.007 178.124 176.094 0.038 0.000 1.055 234 V CA -0.140 62.196 62.300 0.061 0.000 0.930 234 V CB 0.098 31.932 31.823 0.019 0.000 1.031 234 V HN 0.533 nan 8.190 nan 0.000 0.479 235 L N 5.665 126.863 121.223 -0.042 0.000 1.990 235 L HA -0.161 4.179 4.340 0.001 0.000 0.213 235 L C 1.900 178.646 176.870 -0.207 0.000 1.072 235 L CA 2.106 56.781 54.840 -0.275 0.000 0.755 235 L CB -0.244 41.567 42.059 -0.413 0.000 0.889 235 L HN 0.599 nan 8.230 nan 0.000 0.432 236 L N -0.781 120.359 121.223 -0.139 0.000 2.551 236 L HA -0.101 4.239 4.340 0.001 0.000 0.228 236 L C 1.732 178.570 176.870 -0.053 0.000 1.153 236 L CA 0.613 55.397 54.840 -0.095 0.000 0.851 236 L CB -0.484 41.531 42.059 -0.075 0.000 0.959 236 L HN 0.418 nan 8.230 nan 0.000 0.451 237 E N -0.798 119.382 120.200 -0.033 0.000 2.463 237 E HA -0.024 4.326 4.350 0.001 0.000 0.193 237 E C 0.309 176.917 176.600 0.013 0.000 1.041 237 E CA -0.282 56.115 56.400 -0.005 0.000 0.879 237 E CB 0.277 29.980 29.700 0.006 0.000 0.997 237 E HN 0.277 nan 8.360 nan 0.000 0.478 238 D N 1.520 121.928 120.400 0.012 0.000 2.434 238 D HA -0.027 4.613 4.640 0.001 0.000 0.252 238 D C -1.703 174.615 176.300 0.029 0.000 1.185 238 D CA -1.555 52.478 54.000 0.054 0.000 0.886 238 D CB 1.282 42.117 40.800 0.058 0.000 1.148 238 D HN -0.067 nan 8.370 nan 0.000 0.483 239 P HA -0.131 nan 4.420 nan 0.000 0.218 239 P C 1.522 178.833 177.300 0.018 0.000 1.148 239 P CA 0.406 63.519 63.100 0.021 0.000 0.822 239 P CB 0.367 32.079 31.700 0.021 0.000 0.784 240 V N -0.717 119.213 119.914 0.027 0.000 2.379 240 V HA -0.172 3.949 4.120 0.001 0.000 0.245 240 V C 2.424 178.525 176.094 0.012 0.000 1.044 240 V CA 1.378 63.691 62.300 0.021 0.000 1.036 240 V CB -1.070 30.770 31.823 0.028 0.000 0.664 240 V HN 0.078 nan 8.190 nan 0.000 0.453 241 L N -0.692 120.531 121.223 -0.001 0.000 2.046 241 L HA -0.224 4.117 4.340 0.001 0.000 0.208 241 L C 2.608 179.477 176.870 -0.002 0.000 1.077 241 L CA 1.626 56.457 54.840 -0.016 0.000 0.747 241 L CB -0.577 41.452 42.059 -0.051 0.000 0.896 241 L HN 0.420 nan 8.230 nan 0.000 0.432 242 C N -0.559 118.739 119.300 -0.003 0.000 2.425 242 C HA -0.127 4.333 4.460 0.001 0.000 0.277 242 C C 3.081 178.073 174.990 0.003 0.000 1.280 242 C CA 0.615 59.632 59.018 -0.002 0.000 1.744 242 C CB -1.081 26.657 27.740 -0.003 0.000 1.989 242 C HN 0.618 nan 8.230 nan 0.000 0.491 243 A N 0.518 123.343 122.820 0.008 0.000 1.898 243 A HA -0.073 4.248 4.320 0.001 0.000 0.216 243 A C 2.116 179.711 177.584 0.019 0.000 1.181 243 A CA 1.374 53.416 52.037 0.008 0.000 0.620 243 A CB -0.567 18.439 19.000 0.009 0.000 0.819 243 A HN 0.610 nan 8.150 nan 0.000 0.442 244 L N -0.879 120.372 121.223 0.045 0.000 2.093 244 L HA -0.158 4.182 4.340 0.001 0.000 0.208 244 L C 3.083 180.037 176.870 0.140 0.000 1.085 244 L CA 0.928 55.836 54.840 0.113 0.000 0.755 244 L CB -0.623 41.519 42.059 0.139 0.000 0.904 244 L HN 0.444 nan 8.230 nan 0.000 0.435 245 A N 0.168 123.024 122.820 0.060 0.000 1.902 245 A HA -0.241 4.079 4.320 0.001 0.000 0.217 245 A C 2.547 180.125 177.584 -0.010 0.000 1.181 245 A CA 2.176 54.219 52.037 0.010 0.000 0.623 245 A CB -0.524 18.466 19.000 -0.017 0.000 0.818 245 A HN 0.221 nan 8.150 nan 0.000 0.443 246 K N 0.119 120.512 120.400 -0.011 0.000 2.057 246 K HA -0.122 4.199 4.320 0.001 0.000 0.206 246 K C 2.235 178.808 176.600 -0.045 0.000 1.050 246 K CA 1.859 58.130 56.287 -0.027 0.000 0.935 246 K CB -0.557 31.930 32.500 -0.022 0.000 0.715 246 K HN 0.659 nan 8.250 nan 0.000 0.439 247 K N -0.760 119.606 120.400 -0.057 0.000 2.044 247 K HA -0.209 4.111 4.320 0.001 0.000 0.210 247 K C 1.928 178.397 176.600 -0.218 0.000 1.049 247 K CA 2.091 58.292 56.287 -0.143 0.000 0.927 247 K CB -0.322 32.069 32.500 -0.181 0.000 0.713 247 K HN 0.517 nan 8.250 nan 0.000 0.443 248 H N 0.370 119.401 119.070 -0.066 0.000 2.539 248 H HA 0.094 4.651 4.556 0.001 0.000 0.267 248 H C -0.003 175.221 175.328 -0.173 0.000 0.982 248 H CA 0.536 56.515 56.048 -0.115 0.000 1.146 248 H CB 0.345 29.998 29.762 -0.181 0.000 1.382 248 H HN 0.193 nan 8.280 nan 0.000 0.577 249 K N 1.040 121.406 120.400 -0.056 0.000 3.148 249 K HA -0.184 4.137 4.320 0.001 0.000 0.267 249 K C 0.134 176.657 176.600 -0.128 0.000 0.996 249 K CA 0.356 56.598 56.287 -0.074 0.000 0.737 249 K CB -0.396 32.072 32.500 -0.053 0.000 1.308 249 K HN 0.209 nan 8.250 nan 0.000 0.470 250 R N -0.574 119.823 120.500 -0.172 0.000 3.328 250 R HA 0.483 4.823 4.340 0.001 0.000 0.232 250 R C 0.536 176.756 176.300 -0.134 0.000 1.606 250 R CA -0.077 55.876 56.100 -0.245 0.000 1.025 250 R CB 0.330 30.291 30.300 -0.565 0.000 1.701 250 R HN 0.280 nan 8.270 nan 0.000 0.526 251 T N -2.229 112.256 114.554 -0.115 0.000 2.924 251 T HA 0.391 4.742 4.350 0.001 0.000 0.291 251 T C -2.205 172.474 174.700 -0.034 0.000 1.045 251 T CA -1.910 60.158 62.100 -0.054 0.000 1.015 251 T CB 2.403 71.254 68.868 -0.029 0.000 1.103 251 T HN 0.046 nan 8.240 nan 0.000 0.496 252 P HA -0.092 nan 4.420 nan 0.000 0.216 252 P C 1.701 178.996 177.300 -0.008 0.000 1.153 252 P CA 1.780 64.869 63.100 -0.018 0.000 0.858 252 P CB -0.292 31.391 31.700 -0.029 0.000 0.789 253 A N -0.645 122.174 122.820 -0.002 0.000 1.883 253 A HA -0.193 4.128 4.320 0.001 0.000 0.217 253 A C 2.255 179.868 177.584 0.048 0.000 1.186 253 A CA 1.590 53.636 52.037 0.015 0.000 0.624 253 A CB -1.686 17.327 19.000 0.022 0.000 0.822 253 A HN 0.132 nan 8.150 nan 0.000 0.444 254 L N -0.308 120.949 121.223 0.058 0.000 2.141 254 L HA -0.161 4.179 4.340 0.001 0.000 0.209 254 L C 2.342 179.348 176.870 0.227 0.000 1.094 254 L CA 0.590 55.509 54.840 0.133 0.000 0.763 254 L CB -0.399 41.718 42.059 0.097 0.000 0.908 254 L HN 0.342 nan 8.230 nan 0.000 0.437 255 I N 0.128 120.791 120.570 0.154 0.000 2.252 255 I HA -0.232 3.938 4.170 0.001 0.000 0.245 255 I C 2.809 178.997 176.117 0.118 0.000 1.102 255 I CA 1.582 62.983 61.300 0.167 0.000 1.385 255 I CB -1.490 36.561 38.000 0.086 0.000 1.064 255 I HN 0.172 nan 8.210 nan 0.000 0.414 256 A N 0.575 123.438 122.820 0.071 0.000 1.930 256 A HA -0.143 4.178 4.320 0.001 0.000 0.217 256 A C 2.215 179.870 177.584 0.118 0.000 1.175 256 A CA 1.191 53.274 52.037 0.076 0.000 0.627 256 A CB -0.562 18.453 19.000 0.023 0.000 0.815 256 A HN 0.276 nan 8.150 nan 0.000 0.443 257 L N -0.680 120.587 121.223 0.074 0.000 2.044 257 L HA -0.014 4.326 4.340 0.001 0.000 0.205 257 L C 2.481 179.328 176.870 -0.039 0.000 1.075 257 L CA 1.981 56.834 54.840 0.022 0.000 0.747 257 L CB -1.050 41.012 42.059 0.004 0.000 0.903 257 L HN 0.407 nan 8.230 nan 0.000 0.435 258 R N -1.386 119.084 120.500 -0.050 0.000 2.115 258 R HA -0.229 4.112 4.340 0.001 0.000 0.230 258 R C 2.284 178.527 176.300 -0.095 0.000 1.111 258 R CA 1.121 57.104 56.100 -0.195 0.000 0.976 258 R CB -0.851 29.217 30.300 -0.387 0.000 0.870 258 R HN 0.335 nan 8.270 nan 0.000 0.445 259 Y N 1.076 121.316 120.300 -0.100 0.000 2.102 259 Y HA -0.331 4.219 4.550 0.001 0.000 0.280 259 Y C 1.846 177.707 175.900 -0.067 0.000 1.178 259 Y CA 2.216 60.277 58.100 -0.065 0.000 1.146 259 Y CB -0.233 38.213 38.460 -0.023 0.000 0.968 259 Y HN 0.155 nan 8.280 nan 0.000 0.504 260 Q N 0.041 119.754 119.800 -0.146 0.000 2.079 260 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 260 Q C 2.550 178.430 176.000 -0.201 0.000 0.974 260 Q CA 1.661 57.329 55.803 -0.225 0.000 0.840 260 Q CB -0.648 28.043 28.738 -0.079 0.000 0.898 260 Q HN 0.558 nan 8.270 nan 0.000 0.430 261 L N 0.668 121.789 121.223 -0.171 0.000 2.042 261 L HA -0.220 4.121 4.340 0.001 0.000 0.210 261 L C 2.345 179.122 176.870 -0.155 0.000 1.076 261 L CA 1.314 56.057 54.840 -0.161 0.000 0.749 261 L CB -0.423 41.505 42.059 -0.219 0.000 0.893 261 L HN 0.287 nan 8.230 nan 0.000 0.432 262 Q N -0.048 119.643 119.800 -0.182 0.000 2.435 262 Q HA -0.098 4.242 4.340 0.001 0.000 0.207 262 Q C 1.595 177.499 176.000 -0.160 0.000 0.956 262 Q CA 0.488 56.199 55.803 -0.152 0.000 0.917 262 Q CB 0.156 28.813 28.738 -0.135 0.000 0.997 262 Q HN 0.577 nan 8.270 nan 0.000 0.497 263 R N -1.034 119.330 120.500 -0.227 0.000 2.468 263 R HA 0.241 4.581 4.340 0.001 0.000 0.280 263 R C 0.601 176.806 176.300 -0.159 0.000 0.963 263 R CA 0.600 56.567 56.100 -0.221 0.000 1.083 263 R CB 0.302 30.386 30.300 -0.361 0.000 1.200 263 R HN 0.082 nan 8.270 nan 0.000 0.541 264 G N 0.958 109.682 108.800 -0.126 0.000 2.149 264 G HA2 -0.225 3.735 3.960 0.001 0.000 0.235 264 G HA3 -0.225 3.735 3.960 0.001 0.000 0.235 264 G C -0.230 174.623 174.900 -0.077 0.000 1.018 264 G CA 0.123 45.173 45.100 -0.084 0.000 0.728 264 G HN 0.188 nan 8.290 nan 0.000 0.508 265 V N 0.475 120.331 119.914 -0.096 0.000 2.435 265 V HA 0.568 4.688 4.120 0.001 0.000 0.290 265 V C 0.881 176.948 176.094 -0.044 0.000 1.030 265 V CA -0.884 61.373 62.300 -0.071 0.000 0.881 265 V CB 1.946 33.710 31.823 -0.098 0.000 0.983 265 V HN 0.233 nan 8.190 nan 0.000 0.445 266 V N 5.441 125.350 119.914 -0.010 0.000 2.530 266 V HA 0.326 4.446 4.120 0.001 0.000 0.282 266 V C 0.066 176.169 176.094 0.015 0.000 1.048 266 V CA -0.053 62.260 62.300 0.022 0.000 0.997 266 V CB 1.571 33.431 31.823 0.062 0.000 0.987 266 V HN 0.601 nan 8.190 nan 0.000 0.477 267 V N 7.214 127.132 119.914 0.006 0.000 2.588 267 V HA 0.548 4.669 4.120 0.001 0.000 0.304 267 V C -0.414 175.681 176.094 0.003 0.000 1.042 267 V CA -0.519 61.783 62.300 0.004 0.000 0.877 267 V CB 1.813 33.633 31.823 -0.006 0.000 0.996 267 V HN 0.737 nan 8.190 nan 0.000 0.425 268 L N 5.938 127.166 121.223 0.007 0.000 2.357 268 L HA 0.881 5.221 4.340 0.001 0.000 0.273 268 L C 0.167 177.062 176.870 0.043 0.000 1.080 268 L CA -0.408 54.432 54.840 0.001 0.000 0.803 268 L CB 1.654 43.705 42.059 -0.013 0.000 1.174 268 L HN 0.756 nan 8.230 nan 0.000 0.443 269 A N 2.938 125.794 122.820 0.060 0.000 2.375 269 A HA 0.462 4.782 4.320 0.001 0.000 0.295 269 A C -0.954 176.583 177.584 -0.078 0.000 1.066 269 A CA -0.682 51.384 52.037 0.047 0.000 0.722 269 A CB 1.491 20.581 19.000 0.151 0.000 1.206 269 A HN 0.563 nan 8.150 nan 0.000 0.435 270 K N 1.698 122.017 120.400 -0.135 0.000 2.201 270 K HA 0.589 4.910 4.320 0.001 0.000 0.278 270 K C -0.919 175.639 176.600 -0.070 0.000 1.027 270 K CA 0.126 56.260 56.287 -0.255 0.000 0.909 270 K CB 1.177 33.542 32.500 -0.224 0.000 1.062 270 K HN 0.676 nan 8.250 nan 0.000 0.465 271 S N 3.918 119.639 115.700 0.035 0.000 2.546 271 S HA 0.394 4.865 4.470 0.001 0.000 0.272 271 S C -1.106 173.730 174.600 0.394 0.000 1.140 271 S CA -0.558 57.759 58.200 0.195 0.000 0.920 271 S CB 0.536 63.848 63.200 0.187 0.000 1.083 271 S HN 0.537 nan 8.310 nan 0.000 0.476 272 Y N 2.928 123.258 120.300 0.049 0.000 2.607 272 Y HA 0.420 4.970 4.550 0.001 0.000 0.266 272 Y C 0.931 176.860 175.900 0.048 0.000 1.178 272 Y CA -0.583 57.553 58.100 0.060 0.000 1.226 272 Y CB 0.188 38.652 38.460 0.006 0.000 1.144 272 Y HN 0.589 nan 8.280 nan 0.000 0.528 273 N N 0.905 119.703 118.700 0.163 0.000 2.372 273 N HA 0.033 4.774 4.740 0.001 0.000 0.291 273 N C 0.892 176.445 175.510 0.071 0.000 1.024 273 N CA 0.098 53.207 53.050 0.098 0.000 0.873 273 N CB 1.377 39.916 38.487 0.087 0.000 1.206 273 N HN 0.339 nan 8.380 nan 0.000 0.486 274 E N 1.869 122.095 120.200 0.043 0.000 2.085 274 E HA -0.234 4.116 4.350 0.001 0.000 0.194 274 E C 1.323 177.949 176.600 0.044 0.000 0.994 274 E CA 1.241 57.657 56.400 0.028 0.000 0.801 274 E CB 0.242 29.951 29.700 0.015 0.000 0.743 274 E HN 0.609 nan 8.360 nan 0.000 0.453 275 Q N 0.627 120.455 119.800 0.046 0.000 2.079 275 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 275 Q C 2.025 178.064 176.000 0.066 0.000 0.974 275 Q CA 1.351 57.183 55.803 0.048 0.000 0.840 275 Q CB 0.032 28.793 28.738 0.038 0.000 0.898 275 Q HN 0.265 nan 8.270 nan 0.000 0.430 276 R N -0.384 120.162 120.500 0.077 0.000 2.127 276 R HA 0.069 4.409 4.340 0.001 0.000 0.217 276 R C 2.507 178.892 176.300 0.142 0.000 1.074 276 R CA 0.631 56.788 56.100 0.096 0.000 0.991 276 R CB -0.133 30.220 30.300 0.087 0.000 0.895 276 R HN 0.260 nan 8.270 nan 0.000 0.450 277 I N 0.815 121.471 120.570 0.143 0.000 2.118 277 I HA -0.345 3.825 4.170 0.001 0.000 0.241 277 I C 2.399 178.667 176.117 0.252 0.000 1.070 277 I CA 1.643 63.052 61.300 0.181 0.000 1.327 277 I CB -0.196 37.837 38.000 0.055 0.000 1.034 277 I HN 0.105 nan 8.210 nan 0.000 0.405 278 R N 0.091 120.684 120.500 0.155 0.000 2.115 278 R HA -0.184 4.156 4.340 0.001 0.000 0.230 278 R C 2.255 178.628 176.300 0.121 0.000 1.111 278 R CA 1.276 57.455 56.100 0.130 0.000 0.976 278 R CB -0.245 30.101 30.300 0.077 0.000 0.870 278 R HN 0.427 nan 8.270 nan 0.000 0.445 279 E N 0.553 120.822 120.200 0.115 0.000 2.047 279 E HA -0.180 4.171 4.350 0.001 0.000 0.191 279 E C 1.323 177.994 176.600 0.118 0.000 0.987 279 E CA 1.098 57.555 56.400 0.094 0.000 0.799 279 E CB 0.111 29.855 29.700 0.075 0.000 0.752 279 E HN 0.254 nan 8.360 nan 0.000 0.449 280 N N 0.838 119.644 118.700 0.177 0.000 2.223 280 N HA -0.165 4.575 4.740 0.001 0.000 0.185 280 N C 1.794 177.387 175.510 0.139 0.000 1.016 280 N CA 0.762 53.934 53.050 0.203 0.000 0.863 280 N CB -0.252 38.436 38.487 0.335 0.000 0.983 280 N HN 0.268 nan 8.380 nan 0.000 0.429 281 I N 1.117 121.751 120.570 0.106 0.000 3.176 281 I HA -0.136 4.034 4.170 0.001 0.000 0.275 281 I C 1.240 177.398 176.117 0.067 0.000 1.298 281 I CA 0.592 61.863 61.300 -0.048 0.000 1.445 281 I CB 0.033 37.890 38.000 -0.239 0.000 1.075 281 I HN 0.106 nan 8.210 nan 0.000 0.482 282 Q N -0.622 119.225 119.800 0.078 0.000 2.482 282 Q HA -0.077 4.264 4.340 0.001 0.000 0.209 282 Q C 2.162 178.244 176.000 0.138 0.000 0.961 282 Q CA 0.359 56.226 55.803 0.107 0.000 0.945 282 Q CB 0.152 28.945 28.738 0.092 0.000 1.012 282 Q HN 0.459 nan 8.270 nan 0.000 0.515 283 V N 0.032 119.959 119.914 0.022 0.000 2.546 283 V HA -0.247 3.874 4.120 0.001 0.000 0.254 283 V C 1.207 177.100 176.094 -0.335 0.000 1.076 283 V CA 1.703 63.922 62.300 -0.135 0.000 1.087 283 V CB -0.327 31.287 31.823 -0.348 0.000 0.674 283 V HN 0.365 nan 8.190 nan 0.000 0.470 284 F N -0.056 119.852 119.950 -0.069 0.000 2.811 284 F HA 0.118 4.646 4.527 0.001 0.000 0.301 284 F C 2.157 177.920 175.800 -0.063 0.000 1.151 284 F CA 0.675 58.610 58.000 -0.108 0.000 1.412 284 F CB 0.017 38.937 39.000 -0.133 0.000 1.113 284 F HN 0.255 nan 8.300 nan 0.000 0.579 285 E N -0.367 119.924 120.200 0.152 0.000 2.452 285 E HA 0.055 4.405 4.350 0.001 0.000 0.197 285 E C -0.098 176.635 176.600 0.222 0.000 1.022 285 E CA 0.085 56.585 56.400 0.167 0.000 0.890 285 E CB 0.340 30.142 29.700 0.170 0.000 0.918 285 E HN 0.367 nan 8.360 nan 0.000 0.496 286 F N -0.757 119.185 119.950 -0.013 0.000 2.650 286 F HA 0.572 5.099 4.527 0.001 0.000 0.320 286 F C -1.252 174.513 175.800 -0.058 0.000 1.091 286 F CA -1.231 56.755 58.000 -0.023 0.000 0.962 286 F CB 1.133 40.115 39.000 -0.030 0.000 1.363 286 F HN -0.394 nan 8.300 nan 0.000 0.482 287 Q N 1.580 121.278 119.800 -0.169 0.000 2.394 287 Q HA 0.630 4.970 4.340 0.001 0.000 0.273 287 Q C -1.486 174.413 176.000 -0.169 0.000 1.089 287 Q CA -1.020 54.620 55.803 -0.271 0.000 0.812 287 Q CB 3.223 31.912 28.738 -0.081 0.000 1.353 287 Q HN 0.695 nan 8.270 nan 0.000 0.438 288 L N 1.397 122.489 121.223 -0.218 0.000 2.357 288 L HA 0.411 4.751 4.340 0.001 0.000 0.273 288 L C 0.753 177.653 176.870 0.050 0.000 1.080 288 L CA -0.561 54.241 54.840 -0.063 0.000 0.803 288 L CB 1.166 43.197 42.059 -0.046 0.000 1.174 288 L HN 0.730 nan 8.230 nan 0.000 0.443 289 T N -1.543 113.097 114.554 0.143 0.000 2.788 289 T HA 0.099 4.450 4.350 0.001 0.000 0.287 289 T C 1.204 175.948 174.700 0.074 0.000 1.007 289 T CA -0.524 61.639 62.100 0.105 0.000 1.005 289 T CB 1.111 70.048 68.868 0.116 0.000 1.012 289 T HN 0.578 nan 8.240 nan 0.000 0.530 290 S N 0.841 116.573 115.700 0.053 0.000 2.383 290 S HA -0.136 4.334 4.470 0.001 0.000 0.229 290 S C 1.910 176.543 174.600 0.055 0.000 1.030 290 S CA 1.623 59.850 58.200 0.044 0.000 1.002 290 S CB -0.508 62.711 63.200 0.032 0.000 0.829 290 S HN 0.838 nan 8.310 nan 0.000 0.467 291 E N 1.282 121.517 120.200 0.059 0.000 2.072 291 E HA -0.082 4.268 4.350 0.001 0.000 0.190 291 E C 1.727 178.370 176.600 0.072 0.000 0.982 291 E CA 1.062 57.497 56.400 0.057 0.000 0.803 291 E CB -0.206 29.524 29.700 0.050 0.000 0.755 291 E HN 0.352 nan 8.360 nan 0.000 0.453 292 D N 0.023 120.482 120.400 0.098 0.000 2.123 292 D HA -0.154 4.486 4.640 0.001 0.000 0.196 292 D C 1.783 178.146 176.300 0.106 0.000 0.992 292 D CA 1.011 55.081 54.000 0.117 0.000 0.833 292 D CB -0.125 40.782 40.800 0.177 0.000 0.954 292 D HN 0.147 nan 8.370 nan 0.000 0.455 293 M N 0.387 120.057 119.600 0.118 0.000 2.159 293 M HA -0.104 4.376 4.480 0.001 0.000 0.263 293 M C 2.033 178.424 176.300 0.151 0.000 1.063 293 M CA 0.999 56.400 55.300 0.167 0.000 1.110 293 M CB -0.661 32.015 32.600 0.126 0.000 1.374 293 M HN -0.006 nan 8.290 nan 0.000 0.411 294 K N 0.137 120.593 120.400 0.094 0.000 2.167 294 K HA -0.049 4.272 4.320 0.001 0.000 0.203 294 K C 1.901 178.536 176.600 0.057 0.000 1.052 294 K CA 0.699 57.030 56.287 0.073 0.000 0.956 294 K CB 0.253 32.783 32.500 0.051 0.000 0.735 294 K HN 0.109 nan 8.250 nan 0.000 0.451 295 V N 1.815 121.757 119.914 0.048 0.000 2.295 295 V HA -0.249 3.871 4.120 0.001 0.000 0.246 295 V C 2.266 178.359 176.094 -0.002 0.000 1.049 295 V CA 1.497 63.813 62.300 0.027 0.000 1.024 295 V CB -0.290 31.550 31.823 0.030 0.000 0.648 295 V HN 0.292 nan 8.190 nan 0.000 0.447 296 L N -0.307 120.897 121.223 -0.033 0.000 2.131 296 L HA -0.170 4.170 4.340 0.001 0.000 0.210 296 L C 2.290 179.043 176.870 -0.195 0.000 1.092 296 L CA 1.335 56.049 54.840 -0.209 0.000 0.759 296 L CB -0.745 41.052 42.059 -0.437 0.000 0.903 296 L HN 0.323 nan 8.230 nan 0.000 0.435 297 D N 0.302 120.718 120.400 0.028 0.000 2.182 297 D HA -0.143 4.498 4.640 0.001 0.000 0.201 297 D C 2.123 178.453 176.300 0.050 0.000 0.986 297 D CA 1.477 55.540 54.000 0.105 0.000 0.847 297 D CB -0.259 40.619 40.800 0.131 0.000 0.942 297 D HN 0.364 nan 8.370 nan 0.000 0.467 298 G N 0.055 108.873 108.800 0.029 0.000 2.679 298 G HA2 -0.091 3.870 3.960 0.001 0.000 0.212 298 G HA3 -0.091 3.870 3.960 0.001 0.000 0.212 298 G C 1.546 176.465 174.900 0.032 0.000 1.137 298 G CA -0.063 45.053 45.100 0.027 0.000 0.787 298 G HN 0.265 nan 8.290 nan 0.000 0.534 299 L N -0.079 121.167 121.223 0.038 0.000 2.478 299 L HA 0.111 4.452 4.340 0.001 0.000 0.223 299 L C 1.052 178.007 176.870 0.143 0.000 1.140 299 L CA -0.414 54.488 54.840 0.104 0.000 0.842 299 L CB -0.322 41.817 42.059 0.134 0.000 0.953 299 L HN 0.073 nan 8.230 nan 0.000 0.452 300 N N 1.698 120.458 118.700 0.100 0.000 2.411 300 N HA -0.081 4.659 4.740 0.001 0.000 0.261 300 N C 0.851 176.394 175.510 0.056 0.000 1.248 300 N CA 0.417 53.529 53.050 0.103 0.000 0.885 300 N CB 0.395 38.926 38.487 0.074 0.000 1.062 300 N HN 0.212 nan 8.380 nan 0.000 0.471 301 R N 1.733 122.267 120.500 0.057 0.000 2.549 301 R HA 0.216 4.557 4.340 0.001 0.000 0.399 301 R C -0.402 175.918 176.300 0.033 0.000 0.964 301 R CA -0.524 55.580 56.100 0.007 0.000 1.173 301 R CB -0.389 29.861 30.300 -0.085 0.000 1.535 301 R HN 0.358 nan 8.270 nan 0.000 0.551 302 N N 0.952 119.681 118.700 0.048 0.000 2.721 302 N HA -0.262 4.479 4.740 0.001 0.000 0.249 302 N C -1.307 174.209 175.510 0.008 0.000 1.072 302 N CA 1.048 54.109 53.050 0.019 0.000 0.710 302 N CB -1.719 36.766 38.487 -0.003 0.000 0.993 302 N HN 0.486 nan 8.380 nan 0.000 0.547 303 Y N 1.121 121.409 120.300 -0.019 0.000 2.404 303 Y HA 0.251 4.801 4.550 0.001 0.000 0.344 303 Y C 0.907 176.769 175.900 -0.063 0.000 0.995 303 Y CA -0.493 57.561 58.100 -0.076 0.000 1.201 303 Y CB 0.496 38.867 38.460 -0.148 0.000 1.151 303 Y HN 0.019 nan 8.280 nan 0.000 0.517 304 R N 5.195 125.364 120.500 -0.552 0.000 2.255 304 R HA 0.186 4.526 4.340 0.001 0.000 0.326 304 R C -0.429 175.665 176.300 -0.342 0.000 0.986 304 R CA -0.264 55.654 56.100 -0.302 0.000 0.847 304 R CB 0.570 30.686 30.300 -0.306 0.000 1.111 304 R HN 0.866 nan 8.270 nan 0.000 0.452 305 Y N 2.212 122.598 120.300 0.143 0.000 2.269 305 Y HA 0.022 4.572 4.550 0.001 0.000 0.294 305 Y C 1.013 177.024 175.900 0.185 0.000 1.120 305 Y CA 0.352 58.585 58.100 0.222 0.000 1.159 305 Y CB 0.707 39.326 38.460 0.265 0.000 1.024 305 Y HN 0.209 nan 8.280 nan 0.000 0.532 306 V N 2.761 122.875 119.914 0.334 0.000 2.222 306 V HA 0.020 4.141 4.120 0.001 0.000 0.253 306 V C 1.002 177.232 176.094 0.227 0.000 1.210 306 V CA -0.218 62.276 62.300 0.323 0.000 1.079 306 V CB -0.052 31.991 31.823 0.366 0.000 1.265 306 V HN 0.298 nan 8.190 nan 0.000 0.494 307 V N 1.884 121.943 119.914 0.242 0.000 3.052 307 V HA 0.064 4.185 4.120 0.001 0.000 0.254 307 V C 1.302 177.645 176.094 0.415 0.000 1.100 307 V CA 0.042 62.506 62.300 0.272 0.000 1.112 307 V CB -0.519 31.406 31.823 0.170 0.000 0.738 307 V HN 0.677 nan 8.190 nan 0.000 0.469 308 M N 0.956 120.708 119.600 0.254 0.000 2.249 308 M HA -0.257 4.224 4.480 0.001 0.000 0.198 308 M C 0.633 176.718 176.300 -0.358 0.000 0.394 308 M CA 1.007 56.210 55.300 -0.161 0.000 0.427 308 M CB -2.874 29.656 32.600 -0.116 0.000 1.307 308 M HN 0.535 nan 8.290 nan 0.000 0.924 309 D N 0.868 121.194 120.400 -0.122 0.000 2.248 309 D HA -0.218 4.422 4.640 0.001 0.000 0.189 309 D C 1.520 177.757 176.300 -0.106 0.000 1.011 309 D CA 2.593 56.561 54.000 -0.054 0.000 0.868 309 D CB -0.314 40.562 40.800 0.126 0.000 0.931 309 D HN 0.800 nan 8.370 nan 0.000 0.449 310 F N -0.944 119.052 119.950 0.075 0.000 2.451 310 F HA 0.089 4.617 4.527 0.001 0.000 0.299 310 F C 1.675 177.543 175.800 0.113 0.000 1.101 310 F CA 0.426 58.470 58.000 0.074 0.000 1.436 310 F CB -0.718 38.331 39.000 0.080 0.000 1.074 310 F HN -0.049 nan 8.300 nan 0.000 0.553 311 L N -0.157 120.924 121.223 -0.237 0.000 2.700 311 L HA 0.225 4.566 4.340 0.001 0.000 0.234 311 L C 1.849 178.561 176.870 -0.263 0.000 1.156 311 L CA -0.039 54.735 54.840 -0.109 0.000 0.946 311 L CB -0.291 41.610 42.059 -0.263 0.000 1.216 311 L HN 0.235 nan 8.230 nan 0.000 0.493 312 M N -0.272 119.054 119.600 -0.457 0.000 2.296 312 M HA -0.139 4.341 4.480 0.001 0.000 0.265 312 M C 0.862 176.908 176.300 -0.424 0.000 1.064 312 M CA 1.423 56.185 55.300 -0.895 0.000 1.109 312 M CB -0.063 32.135 32.600 -0.669 0.000 1.396 312 M HN 0.202 nan 8.290 nan 0.000 0.430 313 D N -1.015 119.318 120.400 -0.112 0.000 2.349 313 D HA -0.025 4.615 4.640 0.001 0.000 0.224 313 D C 0.493 176.762 176.300 -0.052 0.000 1.029 313 D CA 0.419 54.432 54.000 0.021 0.000 0.879 313 D CB -0.292 40.613 40.800 0.174 0.000 0.906 313 D HN 0.268 nan 8.370 nan 0.000 0.528 314 H N 1.157 119.926 119.070 -0.502 0.000 2.803 314 H HA 0.039 4.596 4.556 0.001 0.000 0.330 314 H C -1.522 173.580 175.328 -0.376 0.000 1.057 314 H CA -1.234 54.264 56.048 -0.917 0.000 1.458 314 H CB 1.716 30.838 29.762 -1.068 0.000 1.470 314 H HN -0.176 nan 8.280 nan 0.000 0.560 315 P HA -0.108 nan 4.420 nan 0.000 0.219 315 P C 0.255 177.560 177.300 0.009 0.000 1.146 315 P CA 1.248 64.303 63.100 -0.075 0.000 0.808 315 P CB 0.386 32.018 31.700 -0.113 0.000 0.779 316 D N -2.661 117.828 120.400 0.148 0.000 2.388 316 D HA 0.013 4.653 4.640 0.001 0.000 0.221 316 D C 0.137 176.303 176.300 -0.223 0.000 1.133 316 D CA -0.400 53.557 54.000 -0.072 0.000 0.831 316 D CB -0.624 40.105 40.800 -0.118 0.000 0.962 316 D HN 0.246 nan 8.370 nan 0.000 0.502 317 Y N 3.417 123.552 120.300 -0.276 0.000 2.804 317 Y HA -0.037 4.514 4.550 0.001 0.000 0.338 317 Y C -1.139 174.544 175.900 -0.363 0.000 1.252 317 Y CA -1.003 56.881 58.100 -0.359 0.000 1.576 317 Y CB 0.987 39.296 38.460 -0.252 0.000 1.223 317 Y HN -0.035 nan 8.280 nan 0.000 0.536 318 P HA -0.081 nan 4.420 nan 0.000 0.231 318 P C 0.471 177.430 177.300 -0.569 0.000 1.168 318 P CA 1.200 63.821 63.100 -0.799 0.000 0.779 318 P CB 0.060 31.246 31.700 -0.856 0.000 0.844 319 F N -0.700 118.805 119.950 -0.742 0.000 2.693 319 F HA 0.181 4.708 4.527 0.001 0.000 0.303 319 F C 2.077 177.828 175.800 -0.082 0.000 1.097 319 F CA -0.319 57.464 58.000 -0.362 0.000 1.330 319 F CB -0.066 38.732 39.000 -0.337 0.000 1.067 319 F HN -0.154 nan 8.300 nan 0.000 0.565 320 S N -0.810 114.970 115.700 0.133 0.000 2.371 320 S HA -0.085 4.386 4.470 0.001 0.000 0.224 320 S C 0.507 175.156 174.600 0.082 0.000 1.029 320 S CA 0.521 58.825 58.200 0.174 0.000 0.978 320 S CB -0.182 63.121 63.200 0.172 0.000 0.833 320 S HN 0.183 nan 8.310 nan 0.000 0.466 321 D N 1.248 121.666 120.400 0.029 0.000 2.378 321 D HA 0.058 4.698 4.640 0.001 0.000 0.238 321 D C 1.184 177.505 176.300 0.035 0.000 1.180 321 D CA 0.056 54.056 54.000 -0.001 0.000 0.895 321 D CB 0.346 41.109 40.800 -0.062 0.000 1.192 321 D HN 0.219 nan 8.370 nan 0.000 0.438 322 E N 0.206 120.423 120.200 0.029 0.000 2.031 322 E HA -0.178 4.173 4.350 0.001 0.000 0.193 322 E C -0.046 176.671 176.600 0.196 0.000 0.994 322 E CA 1.302 57.762 56.400 0.100 0.000 0.800 322 E CB 0.197 29.972 29.700 0.124 0.000 0.752 322 E HN 0.583 nan 8.360 nan 0.000 0.447 323 Y N 0.000 120.305 120.300 0.009 0.000 2.660 323 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 323 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 323 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758