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 2aho_1_A DATA FIRST_RESID 2 DATA SEQUENCE AWPKVQPEVN IGVVGHVDHG KTTLVQAITG IWTSXXXXXX XXGMTIKLGY DATA SEQUENCE AETNIGVCES CKKPEAYVTE PSCKSCGSDD EPKFLRRISF IDAPGHEVLM DATA SEQUENCE ATMLSGAALM DGAILVVAAN EPFPQPQTRE HFVALGIIGV KNLIIVQNKV DATA SEQUENCE DVVSKEEALS QYRQIKQFTK GTWAENVPII PVSALHKINI DSLIEGIEEY DATA SEQUENCE IKTPYRDLSQ KPVMLVIRSF DVNKPGTQFN ELKGGVIGGS IIQGLFKVDQ DATA SEQUENCE EIKVLPGLRV XXXXXVSYEP IFTKISSIRF GDEEFKEAKP GGLVAIGTYL DATA SEQUENCE DPSLTKADNL LGSIITLADA EVPVLWNIRI KYNLLERVVG AKEMLKVDPI DATA SEQUENCE RAKETLMLSV GSSTTLGIVT SVKKDEIEVE LRRPVAVWSN NIRTVISRQI DATA SEQUENCE AGRWRMIGWG LVEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.756 177.584 0.286 0.000 1.274 2 A CA 0.000 52.105 52.037 0.113 0.000 0.836 2 A CB 0.000 19.068 19.000 0.114 0.000 0.831 3 W N 1.520 122.774 121.300 -0.076 0.000 2.183 3 W HA 0.650 5.356 4.660 0.076 0.000 0.348 3 W C -1.797 174.590 176.519 -0.220 0.000 1.257 3 W CA -1.531 55.702 57.345 -0.188 0.000 1.324 3 W CB -0.042 29.248 29.460 -0.284 0.000 1.144 3 W HN 0.390 nan 8.180 nan 0.000 0.622 4 P HA 0.337 nan 4.420 nan 0.000 0.289 4 P C -1.157 176.047 177.300 -0.160 0.000 1.302 4 P CA -0.752 62.274 63.100 -0.123 0.000 0.923 4 P CB 1.785 33.444 31.700 -0.068 0.000 1.238 5 K N 1.125 121.501 120.400 -0.041 0.000 2.296 5 K HA 0.431 4.796 4.320 0.074 0.000 0.257 5 K C -0.909 175.785 176.600 0.157 0.000 1.088 5 K CA -0.808 55.488 56.287 0.016 0.000 0.980 5 K CB 0.341 32.821 32.500 -0.034 0.000 1.430 5 K HN 0.267 nan 8.250 nan 0.000 0.441 6 V N 2.921 122.957 119.914 0.204 0.000 2.914 6 V HA 0.314 4.479 4.120 0.074 0.000 0.314 6 V C -0.857 175.310 176.094 0.122 0.000 1.084 6 V CA -0.789 61.680 62.300 0.283 0.000 0.963 6 V CB 2.098 34.031 31.823 0.183 0.000 1.025 6 V HN 0.872 nan 8.190 nan 0.000 0.432 7 Q N 5.536 125.130 119.800 -0.343 0.000 2.392 7 Q HA 0.459 4.843 4.340 0.074 0.000 0.262 7 Q C -2.519 173.176 176.000 -0.508 0.000 1.003 7 Q CA -1.324 53.983 55.803 -0.827 0.000 0.888 7 Q CB -0.316 27.283 28.738 -1.898 0.000 1.260 7 Q HN 0.519 nan 8.270 nan 0.000 0.435 8 P HA -0.182 nan 4.420 nan 0.000 0.264 8 P C -0.385 176.779 177.300 -0.226 0.000 1.173 8 P CA 0.532 63.509 63.100 -0.204 0.000 0.761 8 P CB 0.514 32.165 31.700 -0.080 0.000 0.794 9 E N 0.683 120.787 120.200 -0.160 0.000 2.127 9 E HA 0.064 4.458 4.350 0.074 0.000 0.191 9 E C 0.433 176.957 176.600 -0.128 0.000 0.964 9 E CA 0.565 56.873 56.400 -0.153 0.000 0.832 9 E CB 0.375 29.982 29.700 -0.154 0.000 0.790 9 E HN 0.188 nan 8.360 nan 0.000 0.465 10 V N 0.689 120.526 119.914 -0.129 0.000 2.962 10 V HA 0.323 4.487 4.120 0.074 0.000 0.313 10 V C -1.734 174.292 176.094 -0.115 0.000 1.099 10 V CA -0.740 61.493 62.300 -0.112 0.000 0.971 10 V CB 2.080 33.830 31.823 -0.122 0.000 1.028 10 V HN 0.062 nan 8.190 nan 0.000 0.430 11 N N 4.919 123.575 118.700 -0.073 0.000 2.424 11 N HA 0.583 5.367 4.740 0.074 0.000 0.271 11 N C -1.179 174.293 175.510 -0.063 0.000 0.985 11 N CA -0.473 52.550 53.050 -0.044 0.000 0.921 11 N CB 1.642 40.140 38.487 0.018 0.000 1.149 11 N HN 0.518 nan 8.380 nan 0.000 0.492 12 I N 1.718 122.222 120.570 -0.111 0.000 2.382 12 I HA 0.298 4.513 4.170 0.074 0.000 0.285 12 I C 0.986 177.190 176.117 0.146 0.000 1.007 12 I CA -0.697 60.589 61.300 -0.024 0.000 1.142 12 I CB 1.521 39.443 38.000 -0.130 0.000 1.289 12 I HN 0.490 nan 8.210 nan 0.000 0.453 13 G N 4.991 113.870 108.800 0.132 0.000 2.606 13 G HA2 0.439 4.443 3.960 0.074 0.000 0.252 13 G HA3 0.439 4.443 3.960 0.074 0.000 0.252 13 G C -0.399 174.620 174.900 0.198 0.000 1.206 13 G CA -0.173 45.018 45.100 0.151 0.000 0.861 13 G HN 0.387 nan 8.290 nan 0.000 0.561 14 V N 1.589 121.604 119.914 0.168 0.000 2.454 14 V HA 0.298 4.463 4.120 0.074 0.000 0.267 14 V C 0.366 176.540 176.094 0.133 0.000 0.993 14 V CA -0.623 61.763 62.300 0.143 0.000 0.836 14 V CB 0.547 32.425 31.823 0.092 0.000 1.055 14 V HN 0.799 nan 8.190 nan 0.000 0.452 15 V N 1.057 121.073 119.914 0.170 0.000 3.302 15 V HA 1.147 5.311 4.120 0.074 0.000 0.316 15 V C 0.478 176.704 176.094 0.221 0.000 1.111 15 V CA -0.015 62.449 62.300 0.273 0.000 1.029 15 V CB 1.544 33.567 31.823 0.334 0.000 1.170 15 V HN 1.185 nan 8.190 nan 0.000 0.452 16 G N -1.048 107.852 108.800 0.167 0.000 2.336 16 G HA2 0.335 4.340 3.960 0.074 0.000 0.300 16 G HA3 0.335 4.340 3.960 0.074 0.000 0.300 16 G C -1.325 173.314 174.900 -0.435 0.000 1.375 16 G CA -0.319 44.729 45.100 -0.087 0.000 0.885 16 G HN 1.471 nan 8.290 nan 0.000 0.599 17 H N -0.901 117.831 119.070 -0.563 0.000 2.711 17 H HA 0.485 5.085 4.556 0.073 0.000 0.381 17 H C 0.787 175.787 175.328 -0.546 0.000 1.535 17 H CA 0.777 56.397 56.048 -0.714 0.000 1.470 17 H CB 1.124 30.262 29.762 -1.041 0.000 1.551 17 H HN 0.773 nan 8.280 nan 0.000 0.613 18 V N 1.994 121.157 119.914 -1.252 0.000 2.583 18 V HA 0.116 4.281 4.120 0.074 0.000 0.287 18 V C 0.036 175.982 176.094 -0.248 0.000 1.051 18 V CA 0.447 62.390 62.300 -0.595 0.000 1.010 18 V CB 0.550 32.048 31.823 -0.541 0.000 0.988 18 V HN 1.099 nan 8.190 nan 0.000 0.478 19 D N 2.990 123.349 120.400 -0.068 0.000 3.041 19 D HA -0.205 4.479 4.640 0.074 0.000 0.220 19 D C 0.873 177.272 176.300 0.165 0.000 1.157 19 D CA 1.641 55.671 54.000 0.049 0.000 0.876 19 D CB -1.583 39.245 40.800 0.048 0.000 1.107 19 D HN 0.947 nan 8.370 nan 0.000 0.422 20 H N -0.845 118.217 119.070 -0.013 0.000 2.547 20 H HA 0.285 4.885 4.556 0.073 0.000 0.266 20 H C 1.630 176.959 175.328 0.002 0.000 0.988 20 H CA 0.506 56.560 56.048 0.009 0.000 1.147 20 H CB 0.428 30.202 29.762 0.019 0.000 1.365 20 H HN 0.320 nan 8.280 nan 0.000 0.589 21 G N 1.501 110.371 108.800 0.116 0.000 2.270 21 G HA2 -0.242 3.763 3.960 0.074 0.000 0.224 21 G HA3 -0.242 3.763 3.960 0.074 0.000 0.224 21 G C 0.786 175.712 174.900 0.043 0.000 1.079 21 G CA 0.217 45.356 45.100 0.066 0.000 0.807 21 G HN 0.323 nan 8.290 nan 0.000 0.492 22 K N -0.585 119.836 120.400 0.036 0.000 1.985 22 K HA -0.067 4.297 4.320 0.074 0.000 0.210 22 K C 2.684 179.268 176.600 -0.027 0.000 1.047 22 K CA 2.008 58.301 56.287 0.010 0.000 0.932 22 K CB -0.290 32.221 32.500 0.019 0.000 0.716 22 K HN 0.350 nan 8.250 nan 0.000 0.439 23 T N 0.687 115.217 114.554 -0.040 0.000 2.746 23 T HA -0.143 4.251 4.350 0.074 0.000 0.267 23 T C 1.970 176.685 174.700 0.026 0.000 1.039 23 T CA 1.805 63.859 62.100 -0.076 0.000 1.142 23 T CB -0.452 68.280 68.868 -0.227 0.000 0.866 23 T HN 0.263 nan 8.240 nan 0.000 0.444 24 T N 2.356 116.967 114.554 0.095 0.000 2.652 24 T HA -0.078 4.317 4.350 0.074 0.000 0.267 24 T C 1.911 176.635 174.700 0.039 0.000 1.039 24 T CA 1.130 63.309 62.100 0.131 0.000 1.153 24 T CB -0.562 68.375 68.868 0.114 0.000 0.863 24 T HN 0.154 nan 8.240 nan 0.000 0.428 25 L N 1.444 122.660 121.223 -0.012 0.000 2.043 25 L HA -0.088 4.297 4.340 0.074 0.000 0.212 25 L C 2.349 179.128 176.870 -0.151 0.000 1.075 25 L CA 1.585 56.387 54.840 -0.063 0.000 0.752 25 L CB -0.625 41.393 42.059 -0.068 0.000 0.891 25 L HN 0.119 nan 8.230 nan 0.000 0.432 26 V N -0.546 119.241 119.914 -0.211 0.000 2.626 26 V HA -0.248 3.916 4.120 0.074 0.000 0.252 26 V C 2.447 178.426 176.094 -0.192 0.000 1.067 26 V CA 1.833 63.899 62.300 -0.390 0.000 1.081 26 V CB -0.822 30.794 31.823 -0.345 0.000 0.686 26 V HN 0.643 nan 8.190 nan 0.000 0.468 27 Q N 0.045 119.823 119.800 -0.036 0.000 2.389 27 Q HA 0.004 4.388 4.340 0.074 0.000 0.204 27 Q C 2.038 178.060 176.000 0.036 0.000 0.944 27 Q CA 1.124 56.964 55.803 0.062 0.000 0.908 27 Q CB 0.041 28.895 28.738 0.194 0.000 1.002 27 Q HN 0.632 nan 8.270 nan 0.000 0.493 28 A N 0.026 122.846 122.820 0.001 0.000 2.178 28 A HA 0.103 4.468 4.320 0.074 0.000 0.211 28 A C 1.576 179.165 177.584 0.009 0.000 1.157 28 A CA 0.263 52.307 52.037 0.013 0.000 0.780 28 A CB 0.049 19.054 19.000 0.009 0.000 0.828 28 A HN 0.392 nan 8.150 nan 0.000 0.476 29 I N -0.868 119.683 120.570 -0.032 0.000 4.035 29 I HA -0.011 4.204 4.170 0.074 0.000 0.321 29 I C 1.914 178.077 176.117 0.077 0.000 1.289 29 I CA 1.361 62.668 61.300 0.011 0.000 1.236 29 I CB 0.446 38.410 38.000 -0.059 0.000 1.076 29 I HN 0.403 nan 8.210 nan 0.000 0.418 30 T N -3.855 110.729 114.554 0.051 0.000 2.975 30 T HA 0.362 4.757 4.350 0.074 0.000 0.261 30 T C 1.568 176.318 174.700 0.084 0.000 0.984 30 T CA 0.546 62.705 62.100 0.097 0.000 0.911 30 T CB 1.079 70.012 68.868 0.107 0.000 1.127 30 T HN 0.340 nan 8.240 nan 0.000 0.514 31 G N 1.957 110.799 108.800 0.070 0.000 2.304 31 G HA2 -0.225 3.780 3.960 0.074 0.000 0.252 31 G HA3 -0.225 3.780 3.960 0.074 0.000 0.252 31 G C 0.044 174.996 174.900 0.087 0.000 1.014 31 G CA 0.233 45.375 45.100 0.069 0.000 0.619 31 G HN 0.684 nan 8.290 nan 0.000 0.525 32 I N 0.651 121.282 120.570 0.101 0.000 2.566 32 I HA 0.603 4.817 4.170 0.074 0.000 0.303 32 I C 0.486 176.728 176.117 0.209 0.000 0.983 32 I CA -1.066 60.317 61.300 0.138 0.000 1.235 32 I CB 1.244 39.305 38.000 0.101 0.000 1.386 32 I HN 0.335 nan 8.210 nan 0.000 0.494 33 W N 4.766 126.072 121.300 0.010 0.000 2.844 33 W HA 0.418 5.122 4.660 0.074 0.000 0.340 33 W C -0.842 175.691 176.519 0.024 0.000 1.093 33 W CA -1.254 56.096 57.345 0.008 0.000 1.212 33 W CB 1.479 30.943 29.460 0.007 0.000 1.422 33 W HN 0.563 nan 8.180 nan 0.000 0.515 34 T N 2.297 116.561 114.554 -0.484 0.000 2.863 34 T HA 0.331 4.725 4.350 0.074 0.000 0.299 34 T C 0.566 174.783 174.700 -0.804 0.000 0.973 34 T CA -0.072 61.752 62.100 -0.460 0.000 0.994 34 T CB 0.017 68.707 68.868 -0.296 0.000 0.961 34 T HN 0.450 nan 8.240 nan 0.000 0.552 45 M N 0.931 120.556 119.600 0.043 0.000 2.240 45 M HA 0.610 5.134 4.480 0.074 0.000 0.333 45 M C -0.259 176.002 176.300 -0.064 0.000 1.110 45 M CA 0.248 55.545 55.300 -0.004 0.000 1.173 45 M CB 0.675 33.291 32.600 0.028 0.000 1.458 45 M HN 0.301 nan 8.290 nan 0.000 0.458 46 T N 3.377 117.880 114.554 -0.085 0.000 2.869 46 T HA 0.398 4.793 4.350 0.074 0.000 0.295 46 T C 0.880 175.548 174.700 -0.053 0.000 0.987 46 T CA -0.310 61.728 62.100 -0.102 0.000 1.109 46 T CB 0.868 69.675 68.868 -0.102 0.000 0.932 46 T HN 0.673 nan 8.240 nan 0.000 0.518 47 I N 0.848 121.385 120.570 -0.054 0.000 3.812 47 I HA 0.206 4.420 4.170 0.074 0.000 0.292 47 I C 0.759 176.854 176.117 -0.037 0.000 1.206 47 I CA 0.169 61.444 61.300 -0.041 0.000 1.370 47 I CB 0.422 38.398 38.000 -0.040 0.000 1.328 47 I HN 0.375 nan 8.210 nan 0.000 0.453 48 K N 1.547 121.923 120.400 -0.039 0.000 2.221 48 K HA 0.556 4.921 4.320 0.074 0.000 0.243 48 K C -0.719 175.863 176.600 -0.030 0.000 0.968 48 K CA -0.763 55.504 56.287 -0.034 0.000 0.846 48 K CB 1.915 34.398 32.500 -0.029 0.000 1.141 48 K HN -0.033 nan 8.250 nan 0.000 0.434 49 L N 1.839 123.050 121.223 -0.020 0.000 2.499 49 L HA 0.098 4.482 4.340 0.074 0.000 0.273 49 L C 0.932 177.813 176.870 0.018 0.000 1.195 49 L CA -0.131 54.709 54.840 -0.000 0.000 0.882 49 L CB -0.210 41.850 42.059 0.003 0.000 1.133 49 L HN 0.762 nan 8.230 nan 0.000 0.483 50 G N 2.190 111.005 108.800 0.026 0.000 2.504 50 G HA2 0.385 4.390 3.960 0.074 0.000 0.288 50 G HA3 0.385 4.390 3.960 0.074 0.000 0.288 50 G C -1.651 173.352 174.900 0.173 0.000 1.182 50 G CA -0.228 44.895 45.100 0.038 0.000 0.894 50 G HN 0.611 nan 8.290 nan 0.000 0.521 51 Y N -0.310 120.003 120.300 0.021 0.000 2.479 51 Y HA 0.580 5.174 4.550 0.073 0.000 0.338 51 Y C -0.493 175.470 175.900 0.104 0.000 1.055 51 Y CA -0.700 57.442 58.100 0.070 0.000 1.023 51 Y CB 1.967 40.458 38.460 0.052 0.000 1.287 51 Y HN 0.904 nan 8.280 nan 0.000 0.447 52 A N 4.547 127.040 122.820 -0.546 0.000 2.594 52 A HA 0.711 5.075 4.320 0.074 0.000 0.295 52 A C -1.781 175.562 177.584 -0.402 0.000 1.071 52 A CA -0.853 50.973 52.037 -0.352 0.000 0.685 52 A CB 1.976 20.962 19.000 -0.023 0.000 1.285 52 A HN 0.765 nan 8.150 nan 0.000 0.405 53 E N -0.257 119.818 120.200 -0.210 0.000 2.336 53 E HA 0.781 5.175 4.350 0.074 0.000 0.267 53 E C -1.045 175.587 176.600 0.054 0.000 0.906 53 E CA -0.813 55.528 56.400 -0.098 0.000 0.781 53 E CB 2.488 32.154 29.700 -0.057 0.000 1.261 53 E HN 0.611 nan 8.360 nan 0.000 0.436 54 T N 0.665 115.267 114.554 0.081 0.000 2.957 54 T HA 0.239 4.634 4.350 0.074 0.000 0.336 54 T C -1.684 173.109 174.700 0.155 0.000 1.462 54 T CA -0.850 61.338 62.100 0.147 0.000 1.073 54 T CB 0.983 69.974 68.868 0.205 0.000 1.319 54 T HN 0.339 nan 8.240 nan 0.000 0.485 55 N N 3.099 121.937 118.700 0.230 0.000 2.479 55 N HA 0.463 5.247 4.740 0.074 0.000 0.285 55 N C -0.770 174.886 175.510 0.244 0.000 1.075 55 N CA -0.458 52.760 53.050 0.280 0.000 0.967 55 N CB 1.047 39.716 38.487 0.304 0.000 1.137 55 N HN 0.490 nan 8.380 nan 0.000 0.472 56 I N 1.471 122.111 120.570 0.117 0.000 2.382 56 I HA 0.411 4.625 4.170 0.074 0.000 0.286 56 I C 0.702 176.809 176.117 -0.016 0.000 1.002 56 I CA -0.511 60.831 61.300 0.071 0.000 1.135 56 I CB 0.877 38.871 38.000 -0.011 0.000 1.288 56 I HN 0.408 nan 8.210 nan 0.000 0.448 57 G N 4.705 113.616 108.800 0.184 0.000 2.533 57 G HA2 0.638 4.642 3.960 0.074 0.000 0.304 57 G HA3 0.638 4.642 3.960 0.074 0.000 0.304 57 G C -1.573 173.535 174.900 0.345 0.000 1.263 57 G CA -0.536 44.697 45.100 0.223 0.000 0.964 57 G HN 0.342 nan 8.290 nan 0.000 0.479 58 V N -0.010 120.052 119.914 0.246 0.000 2.815 58 V HA 0.602 4.767 4.120 0.074 0.000 0.314 58 V C -0.031 176.091 176.094 0.047 0.000 1.064 58 V CA -1.006 61.343 62.300 0.083 0.000 0.952 58 V CB 1.646 33.457 31.823 -0.019 0.000 1.020 58 V HN 1.094 nan 8.190 nan 0.000 0.439 59 C N 6.421 125.685 119.300 -0.060 0.000 2.192 59 C HA 0.433 4.938 4.460 0.074 0.000 0.337 59 C C 1.546 176.509 174.990 -0.045 0.000 1.103 59 C CA -0.518 58.488 59.018 -0.020 0.000 1.581 59 C CB -1.108 26.613 27.740 -0.033 0.000 2.070 59 C HN 1.004 nan 8.230 nan 0.000 0.485 60 E N 2.083 122.280 120.200 -0.004 0.000 2.086 60 E HA -0.180 4.214 4.350 0.074 0.000 0.205 60 E C 2.119 178.707 176.600 -0.019 0.000 1.027 60 E CA 1.822 58.217 56.400 -0.009 0.000 0.830 60 E CB -0.364 29.346 29.700 0.017 0.000 0.751 60 E HN 0.818 nan 8.360 nan 0.000 0.456 61 S N -0.383 115.311 115.700 -0.010 0.000 2.555 61 S HA -0.039 4.476 4.470 0.074 0.000 0.230 61 S C 0.860 175.448 174.600 -0.021 0.000 0.978 61 S CA 0.474 58.667 58.200 -0.012 0.000 0.934 61 S CB -0.294 62.904 63.200 -0.003 0.000 0.766 61 S HN 0.433 nan 8.310 nan 0.000 0.533 62 C N 0.852 120.131 119.300 -0.035 0.000 3.336 62 C HA 0.633 5.138 4.460 0.074 0.000 0.352 62 C C -1.147 173.809 174.990 -0.057 0.000 1.567 62 C CA -1.537 57.459 59.018 -0.037 0.000 1.328 62 C CB 0.702 28.426 27.740 -0.026 0.000 1.922 62 C HN 0.359 nan 8.230 nan 0.000 0.439 63 K N 1.756 122.131 120.400 -0.042 0.000 2.401 63 K HA 0.342 4.707 4.320 0.074 0.000 0.278 63 K C -0.553 176.013 176.600 -0.056 0.000 1.018 63 K CA 0.294 56.557 56.287 -0.040 0.000 0.981 63 K CB 0.256 32.746 32.500 -0.017 0.000 0.933 63 K HN 0.646 nan 8.250 nan 0.000 0.477 64 K N 2.985 123.350 120.400 -0.059 0.000 2.118 64 K HA 0.185 4.549 4.320 0.074 0.000 0.254 64 K C -1.944 174.678 176.600 0.038 0.000 0.961 64 K CA -2.058 54.200 56.287 -0.048 0.000 0.876 64 K CB 0.994 33.451 32.500 -0.071 0.000 1.077 64 K HN 0.261 nan 8.250 nan 0.000 0.440 65 P HA -0.272 nan 4.420 nan 0.000 0.213 65 P C 0.729 178.116 177.300 0.144 0.000 1.170 65 P CA 1.313 64.521 63.100 0.180 0.000 0.902 65 P CB 0.052 31.841 31.700 0.148 0.000 0.789 66 E N 0.112 120.362 120.200 0.084 0.000 2.354 66 E HA -0.318 4.077 4.350 0.074 0.000 0.214 66 E C 1.692 178.308 176.600 0.026 0.000 1.072 66 E CA 1.706 58.142 56.400 0.059 0.000 0.855 66 E CB -1.248 28.471 29.700 0.032 0.000 0.742 66 E HN 0.274 nan 8.360 nan 0.000 0.475 67 A N 0.595 123.376 122.820 -0.064 0.000 2.168 67 A HA -0.053 4.311 4.320 0.074 0.000 0.215 67 A C 0.417 177.885 177.584 -0.192 0.000 1.152 67 A CA 0.253 52.190 52.037 -0.166 0.000 0.716 67 A CB -0.506 18.319 19.000 -0.292 0.000 0.794 67 A HN 0.313 nan 8.150 nan 0.000 0.465 68 Y N 0.786 121.131 120.300 0.074 0.000 2.600 68 Y HA 0.350 4.945 4.550 0.075 0.000 0.351 68 Y C 0.687 176.661 175.900 0.123 0.000 1.042 68 Y CA -0.625 57.531 58.100 0.094 0.000 1.333 68 Y CB 0.451 38.958 38.460 0.079 0.000 1.172 68 Y HN 0.165 nan 8.280 nan 0.000 0.517 69 V N 0.401 120.493 119.914 0.296 0.000 2.881 69 V HA 0.248 4.413 4.120 0.074 0.000 0.303 69 V C 0.527 176.838 176.094 0.360 0.000 1.070 69 V CA -0.140 62.328 62.300 0.280 0.000 1.074 69 V CB 1.551 33.535 31.823 0.270 0.000 1.012 69 V HN 0.760 nan 8.190 nan 0.000 0.482 70 T N 2.706 117.432 114.554 0.287 0.000 3.015 70 T HA 0.265 4.659 4.350 0.074 0.000 0.250 70 T C 0.295 175.202 174.700 0.345 0.000 1.057 70 T CA 0.554 62.837 62.100 0.306 0.000 1.066 70 T CB -0.101 68.886 68.868 0.199 0.000 0.959 70 T HN 0.899 nan 8.240 nan 0.000 0.488 71 E N 0.947 121.242 120.200 0.157 0.000 2.343 71 E HA 0.321 4.715 4.350 0.074 0.000 0.270 71 E C -2.871 173.373 176.600 -0.593 0.000 0.895 71 E CA -2.670 53.636 56.400 -0.157 0.000 0.767 71 E CB 1.828 31.467 29.700 -0.102 0.000 1.248 71 E HN -0.192 nan 8.360 nan 0.000 0.440 72 P HA 0.038 nan 4.420 nan 0.000 0.232 72 P C -1.304 175.698 177.300 -0.496 0.000 1.606 72 P CA 0.573 62.938 63.100 -1.226 0.000 1.105 72 P CB -0.021 30.911 31.700 -1.280 0.000 1.919 73 S N 0.142 115.674 115.700 -0.279 0.000 2.605 73 S HA 0.166 4.680 4.470 0.074 0.000 0.279 73 S C 0.258 174.825 174.600 -0.055 0.000 1.166 73 S CA -0.364 57.752 58.200 -0.139 0.000 0.975 73 S CB 0.665 63.794 63.200 -0.118 0.000 1.111 73 S HN 0.195 nan 8.310 nan 0.000 0.465 74 C N 2.457 121.736 119.300 -0.034 0.000 3.019 74 C HA 0.106 4.611 4.460 0.074 0.000 0.295 74 C C 1.461 176.444 174.990 -0.011 0.000 1.256 74 C CA -0.153 58.861 59.018 -0.007 0.000 1.706 74 C CB -0.832 26.910 27.740 0.003 0.000 2.153 74 C HN 0.914 nan 8.230 nan 0.000 0.618 75 K N 1.500 121.887 120.400 -0.021 0.000 2.914 75 K HA 0.045 4.410 4.320 0.074 0.000 0.246 75 K C 0.880 177.472 176.600 -0.014 0.000 0.949 75 K CA 0.845 57.121 56.287 -0.018 0.000 1.136 75 K CB -0.888 31.598 32.500 -0.023 0.000 0.976 75 K HN 0.520 nan 8.250 nan 0.000 0.473 76 S N -1.399 114.297 115.700 -0.007 0.000 2.506 76 S HA 0.073 4.588 4.470 0.074 0.000 0.219 76 S C 0.646 175.248 174.600 0.003 0.000 1.031 76 S CA -0.074 58.125 58.200 -0.001 0.000 0.911 76 S CB -0.309 62.895 63.200 0.007 0.000 0.812 76 S HN 0.578 nan 8.310 nan 0.000 0.497 77 C N -0.588 118.713 119.300 0.002 0.000 3.226 77 C HA 0.831 5.336 4.460 0.074 0.000 0.365 77 C C 0.981 175.969 174.990 -0.002 0.000 1.027 77 C CA -0.546 58.473 59.018 0.002 0.000 1.319 77 C CB 0.107 27.852 27.740 0.007 0.000 1.718 77 C HN 1.159 nan 8.230 nan 0.000 0.554 78 G N 2.283 111.081 108.800 -0.004 0.000 3.035 78 G HA2 0.294 4.298 3.960 0.074 0.000 0.242 78 G HA3 0.294 4.298 3.960 0.074 0.000 0.242 78 G C -0.132 174.765 174.900 -0.006 0.000 1.524 78 G CA 0.694 45.791 45.100 -0.006 0.000 1.038 78 G HN 2.122 nan 8.290 nan 0.000 0.561 79 S N -1.397 114.299 115.700 -0.007 0.000 2.661 79 S HA 0.495 5.010 4.470 0.074 0.000 0.268 79 S C 0.503 175.099 174.600 -0.006 0.000 1.162 79 S CA 0.829 59.025 58.200 -0.007 0.000 0.817 79 S CB 1.205 64.401 63.200 -0.006 0.000 1.141 79 S HN 0.774 nan 8.310 nan 0.000 0.477 80 D N 0.844 121.239 120.400 -0.008 0.000 2.640 80 D HA -0.194 4.491 4.640 0.074 0.000 0.193 80 D C -0.057 176.241 176.300 -0.005 0.000 1.063 80 D CA 1.538 55.532 54.000 -0.009 0.000 0.923 80 D CB -0.202 40.592 40.800 -0.010 0.000 0.883 80 D HN 0.457 nan 8.370 nan 0.000 0.463 81 D N 1.237 121.640 120.400 0.005 0.000 2.488 81 D HA -0.018 4.667 4.640 0.074 0.000 0.238 81 D C 0.088 176.400 176.300 0.021 0.000 1.138 81 D CA 0.374 54.382 54.000 0.014 0.000 0.873 81 D CB 0.458 41.271 40.800 0.022 0.000 1.183 81 D HN 0.123 nan 8.370 nan 0.000 0.458 82 E N 3.386 123.598 120.200 0.020 0.000 2.383 82 E HA 0.050 4.445 4.350 0.074 0.000 0.257 82 E C -1.960 174.705 176.600 0.108 0.000 1.079 82 E CA -1.160 55.251 56.400 0.017 0.000 0.934 82 E CB 0.104 29.798 29.700 -0.011 0.000 0.978 82 E HN 0.182 nan 8.360 nan 0.000 0.462 83 P HA -0.161 nan 4.420 nan 0.000 0.268 83 P C -0.479 177.091 177.300 0.449 0.000 1.189 83 P CA 0.618 63.866 63.100 0.247 0.000 0.771 83 P CB 0.348 32.210 31.700 0.270 0.000 0.822 84 K N 2.176 122.774 120.400 0.330 0.000 2.172 84 K HA 0.393 4.758 4.320 0.074 0.000 0.276 84 K C -0.589 176.111 176.600 0.167 0.000 1.013 84 K CA -0.658 55.799 56.287 0.283 0.000 0.913 84 K CB 0.487 33.069 32.500 0.137 0.000 1.055 84 K HN 0.142 nan 8.250 nan 0.000 0.461 85 F N 4.400 124.182 119.950 -0.280 0.000 2.495 85 F HA 0.134 4.708 4.527 0.077 0.000 0.365 85 F C 0.186 175.781 175.800 -0.343 0.000 1.090 85 F CA -0.681 56.887 58.000 -0.719 0.000 1.235 85 F CB 0.434 38.859 39.000 -0.958 0.000 1.119 85 F HN 0.605 nan 8.300 nan 0.000 0.562 86 L N 4.671 125.413 121.223 -0.801 0.000 2.445 86 L HA 0.316 4.701 4.340 0.074 0.000 0.207 86 L C -0.069 176.235 176.870 -0.944 0.000 1.053 86 L CA -0.028 54.427 54.840 -0.643 0.000 0.841 86 L CB -0.020 41.854 42.059 -0.308 0.000 1.074 86 L HN 0.675 nan 8.230 nan 0.000 0.479 87 R N -0.782 118.953 120.500 -1.276 0.000 3.033 87 R HA 0.316 4.700 4.340 0.074 0.000 0.284 87 R C -1.023 175.027 176.300 -0.417 0.000 0.997 87 R CA -0.858 54.711 56.100 -0.885 0.000 0.851 87 R CB 0.915 30.961 30.300 -0.423 0.000 1.297 87 R HN -0.116 nan 8.270 nan 0.000 0.518 88 R N 2.405 122.867 120.500 -0.064 0.000 2.310 88 R HA 0.527 4.912 4.340 0.074 0.000 0.324 88 R C -0.377 175.889 176.300 -0.056 0.000 0.955 88 R CA -0.746 55.410 56.100 0.093 0.000 0.830 88 R CB 0.758 31.166 30.300 0.180 0.000 1.154 88 R HN 0.690 nan 8.270 nan 0.000 0.458 89 I N 0.922 121.434 120.570 -0.096 0.000 2.676 89 I HA 0.622 4.836 4.170 0.074 0.000 0.309 89 I C -0.447 175.509 176.117 -0.268 0.000 0.990 89 I CA -0.756 60.411 61.300 -0.221 0.000 1.168 89 I CB 2.116 39.917 38.000 -0.332 0.000 1.343 89 I HN 0.686 nan 8.210 nan 0.000 0.482 90 S N 3.060 118.549 115.700 -0.353 0.000 2.599 90 S HA 0.749 5.263 4.470 0.074 0.000 0.287 90 S C -1.102 173.243 174.600 -0.425 0.000 1.105 90 S CA -0.648 57.376 58.200 -0.293 0.000 0.899 90 S CB 1.529 64.722 63.200 -0.010 0.000 1.100 90 S HN 0.558 nan 8.310 nan 0.000 0.482 91 F N 0.631 120.552 119.950 -0.048 0.000 2.561 91 F HA 0.606 5.177 4.527 0.073 0.000 0.321 91 F C 0.016 175.879 175.800 0.105 0.000 1.065 91 F CA -1.186 56.828 58.000 0.023 0.000 0.934 91 F CB 1.675 40.672 39.000 -0.005 0.000 1.215 91 F HN 0.402 nan 8.300 nan 0.000 0.471 92 I N 2.048 122.797 120.570 0.298 0.000 2.442 92 I HA 0.095 4.309 4.170 0.074 0.000 0.279 92 I C -0.429 175.784 176.117 0.161 0.000 1.081 92 I CA -0.411 61.017 61.300 0.214 0.000 1.197 92 I CB 0.406 38.489 38.000 0.138 0.000 1.394 92 I HN 0.509 nan 8.210 nan 0.000 0.488 93 D N 5.556 126.035 120.400 0.132 0.000 2.398 93 D HA 0.261 4.946 4.640 0.074 0.000 0.250 93 D C 0.489 176.810 176.300 0.035 0.000 1.287 93 D CA 0.160 54.196 54.000 0.059 0.000 0.992 93 D CB 0.606 41.405 40.800 -0.002 0.000 1.071 93 D HN 0.565 nan 8.370 nan 0.000 0.514 94 A N 4.584 127.435 122.820 0.052 0.000 2.366 94 A HA 0.509 4.874 4.320 0.074 0.000 0.249 94 A C -2.175 175.436 177.584 0.045 0.000 1.084 94 A CA -0.987 51.075 52.037 0.041 0.000 0.794 94 A CB 0.164 19.191 19.000 0.046 0.000 1.034 94 A HN 0.442 nan 8.150 nan 0.000 0.491 95 P HA 0.439 nan 4.420 nan 0.000 0.279 95 P C 0.644 178.014 177.300 0.116 0.000 1.282 95 P CA 0.310 63.438 63.100 0.046 0.000 0.788 95 P CB 0.876 32.597 31.700 0.035 0.000 1.139 96 G N -2.633 106.215 108.800 0.080 0.000 2.799 96 G HA2 -0.033 3.971 3.960 0.074 0.000 0.201 96 G HA3 -0.033 3.971 3.960 0.074 0.000 0.201 96 G C 0.054 174.928 174.900 -0.043 0.000 1.142 96 G CA 0.320 45.438 45.100 0.031 0.000 0.910 96 G HN 0.555 nan 8.290 nan 0.000 0.710 97 H N 2.329 121.354 119.070 -0.075 0.000 3.070 97 H HA 0.003 4.604 4.556 0.074 0.000 0.313 97 H C 1.849 177.176 175.328 -0.002 0.000 0.997 97 H CA 0.989 56.995 56.048 -0.069 0.000 1.438 97 H CB 1.038 30.780 29.762 -0.034 0.000 1.455 97 H HN 0.601 nan 8.280 nan 0.000 0.575 98 E N 3.036 123.229 120.200 -0.012 0.000 2.208 98 E HA -0.202 4.193 4.350 0.074 0.000 0.202 98 E C 1.454 178.194 176.600 0.233 0.000 1.014 98 E CA 1.740 58.212 56.400 0.119 0.000 0.819 98 E CB -0.199 29.530 29.700 0.049 0.000 0.735 98 E HN 0.363 nan 8.360 nan 0.000 0.469 99 V N 1.155 121.304 119.914 0.391 0.000 2.453 99 V HA -0.159 4.005 4.120 0.074 0.000 0.247 99 V C 2.161 178.341 176.094 0.144 0.000 1.048 99 V CA 1.372 63.812 62.300 0.232 0.000 1.049 99 V CB -0.329 31.570 31.823 0.127 0.000 0.672 99 V HN 0.353 nan 8.190 nan 0.000 0.457 100 L N -0.634 120.668 121.223 0.132 0.000 2.612 100 L HA 0.027 4.411 4.340 0.074 0.000 0.230 100 L C 2.177 179.085 176.870 0.063 0.000 1.140 100 L CA -0.016 54.865 54.840 0.068 0.000 0.896 100 L CB -0.523 41.565 42.059 0.048 0.000 1.065 100 L HN 0.355 nan 8.230 nan 0.000 0.447 101 M N 1.406 121.066 119.600 0.099 0.000 2.147 101 M HA -0.316 4.209 4.480 0.074 0.000 0.253 101 M C 2.414 178.717 176.300 0.005 0.000 1.075 101 M CA 2.405 57.744 55.300 0.066 0.000 1.085 101 M CB -0.526 32.140 32.600 0.111 0.000 1.305 101 M HN 0.286 nan 8.290 nan 0.000 0.409 102 A N -1.266 121.560 122.820 0.009 0.000 1.940 102 A HA -0.301 4.063 4.320 0.074 0.000 0.221 102 A C 2.335 179.886 177.584 -0.055 0.000 1.190 102 A CA 3.192 55.204 52.037 -0.041 0.000 0.647 102 A CB -1.832 17.121 19.000 -0.079 0.000 0.821 102 A HN 0.773 nan 8.150 nan 0.000 0.457 103 T N -3.090 111.438 114.554 -0.043 0.000 2.985 103 T HA -0.060 4.335 4.350 0.074 0.000 0.266 103 T C 1.814 176.483 174.700 -0.052 0.000 1.076 103 T CA 1.544 63.615 62.100 -0.048 0.000 1.135 103 T CB -0.284 68.561 68.868 -0.038 0.000 0.890 103 T HN 0.395 nan 8.240 nan 0.000 0.480 104 M N 0.702 120.263 119.600 -0.065 0.000 2.077 104 M HA 0.003 4.528 4.480 0.074 0.000 0.261 104 M C 1.922 178.160 176.300 -0.104 0.000 1.070 104 M CA 1.371 56.609 55.300 -0.104 0.000 1.125 104 M CB -0.713 31.750 32.600 -0.228 0.000 1.339 104 M HN 0.250 nan 8.290 nan 0.000 0.409 105 L N 0.444 121.606 121.223 -0.102 0.000 2.013 105 L HA -0.217 4.168 4.340 0.074 0.000 0.212 105 L C 2.834 179.670 176.870 -0.056 0.000 1.073 105 L CA 2.228 57.022 54.840 -0.077 0.000 0.753 105 L CB -2.250 39.776 42.059 -0.054 0.000 0.890 105 L HN 0.484 nan 8.230 nan 0.000 0.432 106 S N 0.126 115.793 115.700 -0.056 0.000 2.359 106 S HA -0.186 4.329 4.470 0.074 0.000 0.223 106 S C 2.056 176.629 174.600 -0.044 0.000 1.039 106 S CA 1.786 59.956 58.200 -0.050 0.000 1.042 106 S CB -0.536 62.629 63.200 -0.058 0.000 0.915 106 S HN 0.507 nan 8.310 nan 0.000 0.439 107 G N 0.390 109.164 108.800 -0.043 0.000 2.422 107 G HA2 0.097 4.102 3.960 0.074 0.000 0.218 107 G HA3 0.097 4.102 3.960 0.074 0.000 0.218 107 G C 1.655 176.542 174.900 -0.022 0.000 1.140 107 G CA 0.787 45.870 45.100 -0.028 0.000 0.775 107 G HN 0.775 nan 8.290 nan 0.000 0.545 108 A N 0.848 123.646 122.820 -0.036 0.000 2.131 108 A HA 0.286 4.651 4.320 0.074 0.000 0.220 108 A C 2.452 180.022 177.584 -0.023 0.000 1.158 108 A CA 1.865 53.881 52.037 -0.035 0.000 0.665 108 A CB -0.353 18.611 19.000 -0.060 0.000 0.795 108 A HN 0.755 nan 8.150 nan 0.000 0.460 109 A N -1.654 121.156 122.820 -0.017 0.000 2.278 109 A HA 0.450 4.814 4.320 0.074 0.000 0.212 109 A C 1.095 178.675 177.584 -0.007 0.000 1.213 109 A CA 0.487 52.524 52.037 0.001 0.000 0.840 109 A CB -0.128 18.884 19.000 0.020 0.000 0.866 109 A HN 0.352 nan 8.150 nan 0.000 0.489 110 L N -1.969 119.246 121.223 -0.014 0.000 2.966 110 L HA 0.419 4.803 4.340 0.074 0.000 0.262 110 L C 0.376 177.245 176.870 -0.002 0.000 1.165 110 L CA 0.340 55.168 54.840 -0.018 0.000 0.978 110 L CB -0.262 41.779 42.059 -0.029 0.000 1.337 110 L HN 0.256 nan 8.230 nan 0.000 0.563 111 M N 0.210 119.811 119.600 0.003 0.000 2.200 111 M HA 0.089 4.614 4.480 0.074 0.000 0.355 111 M C 0.678 176.980 176.300 0.003 0.000 1.283 111 M CA 0.393 55.700 55.300 0.012 0.000 1.124 111 M CB 0.744 33.354 32.600 0.016 0.000 1.625 111 M HN -0.029 nan 8.290 nan 0.000 0.463 112 D N 1.690 122.090 120.400 0.000 0.000 2.392 112 D HA 0.306 4.990 4.640 0.074 0.000 0.206 112 D C 0.387 176.692 176.300 0.009 0.000 1.046 112 D CA 0.466 54.463 54.000 -0.004 0.000 0.865 112 D CB 0.790 41.577 40.800 -0.021 0.000 0.969 112 D HN 0.736 nan 8.370 nan 0.000 0.509 113 G N -0.593 108.220 108.800 0.022 0.000 2.523 113 G HA2 0.621 4.625 3.960 0.074 0.000 0.291 113 G HA3 0.621 4.625 3.960 0.074 0.000 0.291 113 G C -1.715 173.227 174.900 0.069 0.000 1.450 113 G CA -0.005 45.124 45.100 0.048 0.000 0.790 113 G HN 0.163 nan 8.290 nan 0.000 0.496 114 A N -0.770 122.109 122.820 0.099 0.000 2.567 114 A HA 0.880 5.245 4.320 0.074 0.000 0.289 114 A C -1.465 176.202 177.584 0.139 0.000 1.177 114 A CA -0.646 51.466 52.037 0.124 0.000 0.694 114 A CB 1.252 20.323 19.000 0.118 0.000 1.292 114 A HN 0.976 nan 8.150 nan 0.000 0.425 115 I N 1.451 122.112 120.570 0.151 0.000 2.542 115 I HA 0.236 4.451 4.170 0.074 0.000 0.278 115 I C -0.654 175.538 176.117 0.124 0.000 1.069 115 I CA -0.172 61.206 61.300 0.130 0.000 1.100 115 I CB 1.280 39.364 38.000 0.139 0.000 1.204 115 I HN 0.586 nan 8.210 nan 0.000 0.470 116 L N 6.430 127.729 121.223 0.128 0.000 2.453 116 L HA 0.263 4.647 4.340 0.074 0.000 0.272 116 L C -0.549 176.377 176.870 0.094 0.000 1.182 116 L CA 0.121 55.045 54.840 0.141 0.000 0.858 116 L CB 1.054 43.216 42.059 0.171 0.000 1.120 116 L HN 0.288 nan 8.230 nan 0.000 0.474 117 V N 6.266 126.245 119.914 0.108 0.000 2.305 117 V HA 0.215 4.380 4.120 0.074 0.000 0.275 117 V C -0.064 176.142 176.094 0.187 0.000 1.020 117 V CA -0.539 61.821 62.300 0.100 0.000 0.811 117 V CB 1.610 33.487 31.823 0.091 0.000 1.031 117 V HN 0.475 nan 8.190 nan 0.000 0.439 118 V N 4.167 124.148 119.914 0.112 0.000 2.498 118 V HA 0.584 4.748 4.120 0.074 0.000 0.279 118 V C 0.812 176.820 176.094 -0.143 0.000 1.048 118 V CA -0.465 61.920 62.300 0.142 0.000 0.967 118 V CB 1.572 33.411 31.823 0.026 0.000 0.988 118 V HN 0.876 nan 8.190 nan 0.000 0.473 119 A N 3.970 126.366 122.820 -0.707 0.000 2.354 119 A HA 0.628 4.992 4.320 0.074 0.000 0.281 119 A C 1.389 178.776 177.584 -0.329 0.000 1.174 119 A CA 0.253 51.855 52.037 -0.725 0.000 0.828 119 A CB 0.589 18.841 19.000 -1.248 0.000 1.099 119 A HN 1.263 nan 8.150 nan 0.000 0.516 120 A N 3.138 125.840 122.820 -0.197 0.000 1.883 120 A HA -0.168 4.196 4.320 0.074 0.000 0.217 120 A C 1.613 179.141 177.584 -0.093 0.000 1.186 120 A CA 1.638 53.604 52.037 -0.117 0.000 0.624 120 A CB -0.541 18.408 19.000 -0.085 0.000 0.822 120 A HN 1.006 nan 8.150 nan 0.000 0.444 121 N N 0.553 119.194 118.700 -0.099 0.000 2.683 121 N HA 0.058 4.842 4.740 0.074 0.000 0.256 121 N C -0.485 174.997 175.510 -0.048 0.000 1.270 121 N CA 0.378 53.392 53.050 -0.061 0.000 0.954 121 N CB -0.212 38.246 38.487 -0.050 0.000 1.289 121 N HN 0.634 nan 8.380 nan 0.000 0.508 122 E N -0.465 119.706 120.200 -0.048 0.000 2.388 122 E HA 0.226 4.621 4.350 0.074 0.000 0.280 122 E C -2.912 173.701 176.600 0.022 0.000 1.019 122 E CA -1.944 54.452 56.400 -0.006 0.000 0.806 122 E CB 1.957 31.674 29.700 0.027 0.000 1.246 122 E HN -0.024 nan 8.360 nan 0.000 0.443 123 P HA -0.084 nan 4.420 nan 0.000 0.219 123 P C 0.401 177.725 177.300 0.041 0.000 1.501 123 P CA 0.360 63.475 63.100 0.025 0.000 1.124 123 P CB -0.615 31.077 31.700 -0.014 0.000 1.848 124 F N 3.219 123.125 119.950 -0.074 0.000 2.285 124 F HA -0.262 4.308 4.527 0.072 0.000 0.254 124 F C -1.457 174.268 175.800 -0.124 0.000 1.148 124 F CA 1.736 59.673 58.000 -0.106 0.000 1.591 124 F CB -2.633 36.281 39.000 -0.144 0.000 0.787 124 F HN 0.210 nan 8.300 nan 0.000 0.471 125 P HA 0.058 nan 4.420 nan 0.000 0.259 125 P C -0.781 176.261 177.300 -0.429 0.000 1.635 125 P CA 0.396 62.983 63.100 -0.856 0.000 1.199 125 P CB 0.078 31.452 31.700 -0.544 0.000 1.850 126 Q N 2.869 122.420 119.800 -0.415 0.000 2.227 126 Q HA 0.218 4.602 4.340 0.074 0.000 0.245 126 Q C -1.521 174.225 176.000 -0.425 0.000 0.926 126 Q CA -2.161 53.339 55.803 -0.505 0.000 0.895 126 Q CB 0.277 28.488 28.738 -0.878 0.000 1.230 126 Q HN 0.110 nan 8.270 nan 0.000 0.450 127 P HA -0.228 nan 4.420 nan 0.000 0.216 127 P C 0.918 178.217 177.300 -0.002 0.000 1.167 127 P CA 1.622 64.650 63.100 -0.120 0.000 0.914 127 P CB 0.377 32.046 31.700 -0.051 0.000 0.793 128 Q N -1.629 118.270 119.800 0.166 0.000 2.291 128 Q HA -0.076 4.309 4.340 0.074 0.000 0.205 128 Q C 2.028 177.965 176.000 -0.105 0.000 0.970 128 Q CA 1.538 57.392 55.803 0.085 0.000 0.876 128 Q CB -1.321 27.377 28.738 -0.066 0.000 0.935 128 Q HN 0.250 nan 8.270 nan 0.000 0.455 129 T N -0.296 114.201 114.554 -0.094 0.000 2.777 129 T HA -0.088 4.307 4.350 0.074 0.000 0.266 129 T C 1.598 176.322 174.700 0.040 0.000 1.040 129 T CA 1.077 63.121 62.100 -0.094 0.000 1.141 129 T CB -0.021 68.738 68.868 -0.182 0.000 0.868 129 T HN 0.263 nan 8.240 nan 0.000 0.444 130 R N 0.707 121.235 120.500 0.048 0.000 2.066 130 R HA -0.019 4.365 4.340 0.074 0.000 0.232 130 R C 2.577 179.074 176.300 0.328 0.000 1.131 130 R CA 1.319 57.557 56.100 0.229 0.000 0.955 130 R CB -0.256 30.131 30.300 0.146 0.000 0.851 130 R HN 0.487 nan 8.270 nan 0.000 0.432 131 E N 0.143 120.493 120.200 0.251 0.000 2.033 131 E HA -0.244 4.151 4.350 0.074 0.000 0.199 131 E C 1.826 178.630 176.600 0.340 0.000 1.011 131 E CA 1.621 58.188 56.400 0.278 0.000 0.815 131 E CB 0.008 29.874 29.700 0.278 0.000 0.755 131 E HN 0.381 nan 8.360 nan 0.000 0.451 132 H N -1.122 118.040 119.070 0.154 0.000 2.457 132 H HA -0.107 4.492 4.556 0.073 0.000 0.297 132 H C 1.529 176.977 175.328 0.200 0.000 1.092 132 H CA 1.385 57.517 56.048 0.140 0.000 1.309 132 H CB -0.393 29.445 29.762 0.127 0.000 1.382 132 H HN 0.271 nan 8.280 nan 0.000 0.535 133 F N 0.582 120.708 119.950 0.293 0.000 2.074 133 F HA -0.141 4.425 4.527 0.066 0.000 0.293 133 F C 2.474 178.526 175.800 0.421 0.000 1.116 133 F CA 1.274 59.479 58.000 0.341 0.000 1.212 133 F CB -0.720 38.488 39.000 0.347 0.000 0.998 133 F HN 0.025 nan 8.300 nan 0.000 0.471 134 V N 0.916 120.988 119.914 0.263 0.000 2.626 134 V HA -0.064 4.101 4.120 0.074 0.000 0.252 134 V C 2.197 178.184 176.094 -0.178 0.000 1.067 134 V CA 1.757 64.071 62.300 0.023 0.000 1.081 134 V CB -1.286 30.619 31.823 0.137 0.000 0.686 134 V HN 0.440 nan 8.190 nan 0.000 0.468 135 A N 0.486 123.271 122.820 -0.060 0.000 1.902 135 A HA -0.054 4.311 4.320 0.074 0.000 0.217 135 A C 2.207 179.663 177.584 -0.213 0.000 1.181 135 A CA 2.150 54.113 52.037 -0.124 0.000 0.623 135 A CB -0.591 18.377 19.000 -0.053 0.000 0.818 135 A HN 0.613 nan 8.150 nan 0.000 0.443 136 L N -0.906 120.214 121.223 -0.171 0.000 2.005 136 L HA -0.098 4.286 4.340 0.074 0.000 0.207 136 L C 2.934 179.514 176.870 -0.483 0.000 1.072 136 L CA 1.186 55.907 54.840 -0.199 0.000 0.744 136 L CB -1.150 40.899 42.059 -0.017 0.000 0.895 136 L HN 0.482 nan 8.230 nan 0.000 0.433 137 G N 0.507 108.773 108.800 -0.890 0.000 2.513 137 G HA2 -0.291 3.714 3.960 0.074 0.000 0.219 137 G HA3 -0.291 3.714 3.960 0.074 0.000 0.219 137 G C 1.594 175.850 174.900 -1.074 0.000 1.160 137 G CA 1.051 45.093 45.100 -1.765 0.000 0.767 137 G HN 0.280 nan 8.290 nan 0.000 0.571 138 I N 0.414 120.444 120.570 -0.901 0.000 2.208 138 I HA -0.151 4.064 4.170 0.074 0.000 0.245 138 I C 2.690 178.409 176.117 -0.663 0.000 1.097 138 I CA 0.875 61.554 61.300 -1.034 0.000 1.363 138 I CB -0.118 37.200 38.000 -1.137 0.000 1.051 138 I HN 0.193 nan 8.210 nan 0.000 0.413 139 I N -0.347 119.952 120.570 -0.451 0.000 2.233 139 I HA -0.147 4.068 4.170 0.074 0.000 0.243 139 I C 1.905 177.889 176.117 -0.221 0.000 1.093 139 I CA 1.534 62.681 61.300 -0.256 0.000 1.380 139 I CB -0.293 37.601 38.000 -0.176 0.000 1.067 139 I HN 0.478 nan 8.210 nan 0.000 0.413 140 G N -0.425 108.203 108.800 -0.286 0.000 2.738 140 G HA2 -0.174 3.831 3.960 0.074 0.000 0.195 140 G HA3 -0.174 3.831 3.960 0.074 0.000 0.195 140 G C 0.366 175.157 174.900 -0.181 0.000 1.001 140 G CA -0.208 44.758 45.100 -0.224 0.000 0.759 140 G HN 0.030 nan 8.290 nan 0.000 0.494 141 V N 3.561 123.380 119.914 -0.158 0.000 2.165 141 V HA 0.101 4.266 4.120 0.074 0.000 0.233 141 V C 1.682 177.751 176.094 -0.041 0.000 1.424 141 V CA 0.859 63.116 62.300 -0.072 0.000 1.454 141 V CB 0.003 31.801 31.823 -0.041 0.000 1.497 141 V HN 0.304 nan 8.190 nan 0.000 0.494 142 K N 1.172 121.551 120.400 -0.035 0.000 2.243 142 K HA 0.065 4.430 4.320 0.074 0.000 0.201 142 K C 0.677 177.402 176.600 0.208 0.000 1.051 142 K CA 0.156 56.495 56.287 0.087 0.000 0.970 142 K CB 0.013 32.514 32.500 0.001 0.000 0.755 142 K HN 0.466 nan 8.250 nan 0.000 0.465 143 N N 2.522 121.299 118.700 0.128 0.000 2.670 143 N HA -0.036 4.748 4.740 0.074 0.000 0.296 143 N C -0.324 175.269 175.510 0.139 0.000 1.216 143 N CA 0.201 53.332 53.050 0.136 0.000 1.123 143 N CB -0.406 38.142 38.487 0.102 0.000 1.459 143 N HN 0.076 nan 8.380 nan 0.000 0.509 144 L N 1.498 122.814 121.223 0.154 0.000 2.344 144 L HA 0.616 5.001 4.340 0.074 0.000 0.272 144 L C -0.461 176.424 176.870 0.025 0.000 1.035 144 L CA -0.494 54.419 54.840 0.123 0.000 0.807 144 L CB 1.198 43.367 42.059 0.185 0.000 1.237 144 L HN 0.194 nan 8.230 nan 0.000 0.442 145 I N 4.980 125.567 120.570 0.028 0.000 2.478 145 I HA 0.364 4.579 4.170 0.074 0.000 0.287 145 I C -0.654 175.457 176.117 -0.010 0.000 1.042 145 I CA -0.455 60.824 61.300 -0.035 0.000 1.067 145 I CB 1.899 39.913 38.000 0.023 0.000 1.233 145 I HN 0.542 nan 8.210 nan 0.000 0.431 146 I N 6.216 126.747 120.570 -0.065 0.000 2.499 146 I HA 0.399 4.614 4.170 0.074 0.000 0.296 146 I C -0.508 175.574 176.117 -0.058 0.000 0.992 146 I CA -0.695 60.565 61.300 -0.067 0.000 1.297 146 I CB 1.905 39.808 38.000 -0.161 0.000 1.410 146 I HN 0.179 nan 8.210 nan 0.000 0.507 147 V N 5.432 125.322 119.914 -0.041 0.000 2.488 147 V HA 0.188 4.352 4.120 0.074 0.000 0.293 147 V C -0.327 175.742 176.094 -0.043 0.000 1.027 147 V CA -0.575 61.710 62.300 -0.024 0.000 0.862 147 V CB 1.616 33.443 31.823 0.007 0.000 1.008 147 V HN 0.720 nan 8.190 nan 0.000 0.428 148 Q N 4.124 123.892 119.800 -0.053 0.000 2.288 148 Q HA 0.274 4.659 4.340 0.074 0.000 0.258 148 Q C 0.693 176.665 176.000 -0.047 0.000 0.957 148 Q CA 0.235 55.996 55.803 -0.070 0.000 0.919 148 Q CB 0.812 29.523 28.738 -0.046 0.000 1.185 148 Q HN 0.848 nan 8.270 nan 0.000 0.408 149 N N 3.297 121.957 118.700 -0.068 0.000 2.684 149 N HA 0.013 4.798 4.740 0.074 0.000 0.220 149 N C -0.118 175.347 175.510 -0.075 0.000 1.037 149 N CA 0.025 53.040 53.050 -0.058 0.000 0.975 149 N CB 0.412 38.873 38.487 -0.043 0.000 1.426 149 N HN 0.448 nan 8.380 nan 0.000 0.450 150 K N 2.881 123.221 120.400 -0.099 0.000 3.077 150 K HA 0.033 4.397 4.320 0.074 0.000 0.269 150 K C 1.707 178.254 176.600 -0.088 0.000 0.973 150 K CA -0.072 56.155 56.287 -0.100 0.000 1.162 150 K CB 0.030 32.469 32.500 -0.102 0.000 1.079 150 K HN 0.274 nan 8.250 nan 0.000 0.456 151 V N -0.571 119.299 119.914 -0.073 0.000 2.324 151 V HA -0.316 3.848 4.120 0.074 0.000 0.250 151 V C 1.661 177.724 176.094 -0.051 0.000 1.060 151 V CA 2.175 64.444 62.300 -0.053 0.000 1.042 151 V CB -0.587 31.214 31.823 -0.036 0.000 0.650 151 V HN 0.468 nan 8.190 nan 0.000 0.450 152 D N 2.002 122.358 120.400 -0.073 0.000 2.424 152 D HA -0.163 4.521 4.640 0.074 0.000 0.221 152 D C 1.226 177.506 176.300 -0.034 0.000 0.978 152 D CA 1.687 55.650 54.000 -0.062 0.000 0.971 152 D CB -0.870 39.809 40.800 -0.201 0.000 0.869 152 D HN 0.882 nan 8.370 nan 0.000 0.506 153 V N -2.895 116.994 119.914 -0.041 0.000 2.967 153 V HA 0.447 4.612 4.120 0.074 0.000 0.364 153 V C -0.007 176.075 176.094 -0.020 0.000 1.373 153 V CA -0.223 62.064 62.300 -0.023 0.000 1.193 153 V CB -0.047 31.759 31.823 -0.028 0.000 1.236 153 V HN 0.154 nan 8.190 nan 0.000 0.582 154 V N -3.500 116.402 119.914 -0.020 0.000 3.167 154 V HA 0.840 5.005 4.120 0.074 0.000 0.310 154 V C 0.203 176.289 176.094 -0.014 0.000 1.207 154 V CA -0.095 62.194 62.300 -0.018 0.000 1.059 154 V CB 1.353 33.160 31.823 -0.026 0.000 1.079 154 V HN 0.428 nan 8.190 nan 0.000 0.446 155 S N 0.199 115.892 115.700 -0.012 0.000 2.579 155 S HA 0.270 4.784 4.470 0.074 0.000 0.275 155 S C 0.764 175.355 174.600 -0.015 0.000 1.345 155 S CA 0.056 58.250 58.200 -0.011 0.000 1.031 155 S CB 0.842 64.036 63.200 -0.009 0.000 0.892 155 S HN 0.821 nan 8.310 nan 0.000 0.529 156 K N 1.884 122.275 120.400 -0.016 0.000 2.486 156 K HA 0.151 4.516 4.320 0.074 0.000 0.194 156 K C 1.606 178.191 176.600 -0.025 0.000 1.033 156 K CA 0.826 57.099 56.287 -0.022 0.000 1.004 156 K CB -0.005 32.483 32.500 -0.021 0.000 0.798 156 K HN 0.753 nan 8.250 nan 0.000 0.495 157 E N 0.426 120.615 120.200 -0.018 0.000 2.206 157 E HA -0.014 4.380 4.350 0.074 0.000 0.195 157 E C 1.209 177.803 176.600 -0.011 0.000 0.935 157 E CA 0.145 56.536 56.400 -0.016 0.000 0.875 157 E CB 0.269 29.962 29.700 -0.012 0.000 0.841 157 E HN 0.222 nan 8.360 nan 0.000 0.477 158 E N 0.708 120.902 120.200 -0.010 0.000 2.021 158 E HA -0.215 4.179 4.350 0.074 0.000 0.200 158 E C 1.935 178.529 176.600 -0.009 0.000 1.015 158 E CA 1.228 57.623 56.400 -0.009 0.000 0.824 158 E CB -0.192 29.502 29.700 -0.011 0.000 0.762 158 E HN 0.306 nan 8.360 nan 0.000 0.454 159 A N 0.499 123.310 122.820 -0.014 0.000 2.234 159 A HA -0.125 4.239 4.320 0.074 0.000 0.216 159 A C 1.935 179.525 177.584 0.011 0.000 1.167 159 A CA 0.876 52.907 52.037 -0.011 0.000 0.698 159 A CB -0.277 18.711 19.000 -0.019 0.000 0.779 159 A HN 0.242 nan 8.150 nan 0.000 0.475 160 L N -2.353 118.872 121.223 0.002 0.000 2.575 160 L HA 0.091 4.476 4.340 0.074 0.000 0.228 160 L C 2.512 179.404 176.870 0.037 0.000 1.075 160 L CA 0.866 55.712 54.840 0.010 0.000 0.867 160 L CB 0.083 42.120 42.059 -0.036 0.000 1.097 160 L HN 0.397 nan 8.230 nan 0.000 0.485 161 S N -0.444 115.266 115.700 0.016 0.000 2.371 161 S HA -0.243 4.272 4.470 0.074 0.000 0.224 161 S C 1.813 176.418 174.600 0.008 0.000 1.029 161 S CA 1.695 59.904 58.200 0.014 0.000 0.978 161 S CB 0.020 63.224 63.200 0.007 0.000 0.833 161 S HN 0.517 nan 8.310 nan 0.000 0.466 162 Q N -0.745 119.051 119.800 -0.007 0.000 2.020 162 Q HA -0.192 4.193 4.340 0.074 0.000 0.202 162 Q C 1.907 177.825 176.000 -0.136 0.000 0.982 162 Q CA 1.908 57.670 55.803 -0.067 0.000 0.838 162 Q CB -0.517 28.174 28.738 -0.077 0.000 0.899 162 Q HN 0.717 nan 8.270 nan 0.000 0.423 163 Y N 1.091 121.284 120.300 -0.178 0.000 2.173 163 Y HA -0.348 4.246 4.550 0.073 0.000 0.282 163 Y C 2.219 178.016 175.900 -0.173 0.000 1.192 163 Y CA 1.921 59.907 58.100 -0.191 0.000 1.176 163 Y CB 0.067 38.450 38.460 -0.128 0.000 0.969 163 Y HN 0.122 nan 8.280 nan 0.000 0.519 164 R N 0.195 120.716 120.500 0.036 0.000 2.088 164 R HA -0.208 4.177 4.340 0.074 0.000 0.232 164 R C 2.150 178.404 176.300 -0.077 0.000 1.136 164 R CA 2.153 58.256 56.100 0.006 0.000 0.926 164 R CB -1.091 29.223 30.300 0.023 0.000 0.837 164 R HN 0.547 nan 8.270 nan 0.000 0.429 165 Q N 0.333 120.084 119.800 -0.082 0.000 2.045 165 Q HA -0.140 4.245 4.340 0.074 0.000 0.206 165 Q C 2.318 178.206 176.000 -0.188 0.000 0.991 165 Q CA 1.692 57.474 55.803 -0.035 0.000 0.851 165 Q CB -0.377 28.408 28.738 0.078 0.000 0.911 165 Q HN 0.338 nan 8.270 nan 0.000 0.418 166 I N 0.652 120.815 120.570 -0.678 0.000 2.248 166 I HA -0.308 3.906 4.170 0.074 0.000 0.248 166 I C 2.393 178.240 176.117 -0.450 0.000 1.107 166 I CA 1.154 61.862 61.300 -0.985 0.000 1.373 166 I CB -0.241 37.113 38.000 -1.076 0.000 1.055 166 I HN 0.132 nan 8.210 nan 0.000 0.418 167 K N 0.747 120.920 120.400 -0.379 0.000 2.057 167 K HA -0.187 4.178 4.320 0.074 0.000 0.206 167 K C 2.153 178.700 176.600 -0.089 0.000 1.050 167 K CA 1.368 57.517 56.287 -0.231 0.000 0.935 167 K CB -0.251 32.153 32.500 -0.161 0.000 0.715 167 K HN 0.231 nan 8.250 nan 0.000 0.439 168 Q N -0.829 118.947 119.800 -0.039 0.000 2.020 168 Q HA -0.182 4.203 4.340 0.074 0.000 0.202 168 Q C 2.019 178.060 176.000 0.068 0.000 0.982 168 Q CA 1.914 57.730 55.803 0.023 0.000 0.838 168 Q CB -0.305 28.464 28.738 0.051 0.000 0.899 168 Q HN 0.358 nan 8.270 nan 0.000 0.423 169 F N 1.206 121.128 119.950 -0.046 0.000 2.069 169 F HA -0.198 4.370 4.527 0.068 0.000 0.298 169 F C 2.230 177.924 175.800 -0.176 0.000 1.113 169 F CA 1.988 59.954 58.000 -0.057 0.000 1.214 169 F CB -0.876 38.222 39.000 0.164 0.000 0.978 169 F HN 0.001 nan 8.300 nan 0.000 0.474 170 T N 0.191 114.867 114.554 0.204 0.000 3.570 170 T HA -0.053 4.342 4.350 0.074 0.000 0.258 170 T C 1.275 175.939 174.700 -0.060 0.000 1.178 170 T CA 0.491 62.599 62.100 0.012 0.000 1.002 170 T CB -0.655 68.156 68.868 -0.095 0.000 0.993 170 T HN 0.185 nan 8.240 nan 0.000 0.567 171 K N 0.706 121.071 120.400 -0.059 0.000 2.564 171 K HA 0.424 4.789 4.320 0.074 0.000 0.204 171 K C 2.426 178.999 176.600 -0.046 0.000 1.073 171 K CA 1.332 57.589 56.287 -0.050 0.000 1.137 171 K CB -1.238 31.239 32.500 -0.037 0.000 1.490 171 K HN 0.104 nan 8.250 nan 0.000 0.466 172 G N 0.899 109.671 108.800 -0.046 0.000 2.596 172 G HA2 -0.312 3.693 3.960 0.074 0.000 0.223 172 G HA3 -0.312 3.693 3.960 0.074 0.000 0.223 172 G C 0.772 175.682 174.900 0.016 0.000 1.120 172 G CA 2.082 47.171 45.100 -0.019 0.000 0.752 172 G HN 0.669 nan 8.290 nan 0.000 0.596 173 T N -1.929 112.625 114.554 0.000 0.000 2.718 173 T HA 0.051 4.445 4.350 0.074 0.000 0.377 173 T C 1.091 175.866 174.700 0.125 0.000 1.072 173 T CA 0.809 62.968 62.100 0.099 0.000 1.065 173 T CB 0.099 69.014 68.868 0.078 0.000 1.194 173 T HN 0.707 nan 8.240 nan 0.000 0.517 174 W N -0.483 120.880 121.300 0.104 0.000 3.290 174 W HA 0.646 5.334 4.660 0.046 0.000 0.287 174 W C 0.778 177.349 176.519 0.087 0.000 1.288 174 W CA -0.363 57.017 57.345 0.057 0.000 1.725 174 W CB -0.269 29.189 29.460 -0.002 0.000 1.103 174 W HN 0.651 nan 8.180 nan 0.000 0.670 175 A N 2.413 124.882 122.820 -0.585 0.000 3.091 175 A HA 0.188 4.553 4.320 0.074 0.000 0.264 175 A C 1.393 178.874 177.584 -0.171 0.000 1.673 175 A CA 0.176 51.945 52.037 -0.446 0.000 1.362 175 A CB -0.911 17.862 19.000 -0.378 0.000 1.137 175 A HN 0.630 nan 8.150 nan 0.000 0.617 176 E N 1.073 121.226 120.200 -0.079 0.000 1.969 176 E HA -0.195 4.199 4.350 0.074 0.000 0.204 176 E C 0.622 177.194 176.600 -0.046 0.000 0.982 176 E CA 1.123 57.506 56.400 -0.028 0.000 0.871 176 E CB -0.268 29.445 29.700 0.021 0.000 0.815 176 E HN 0.482 nan 8.360 nan 0.000 0.527 177 N N 0.037 118.720 118.700 -0.029 0.000 2.645 177 N HA 0.173 4.958 4.740 0.074 0.000 0.233 177 N C -1.874 173.551 175.510 -0.142 0.000 1.058 177 N CA -0.220 52.798 53.050 -0.052 0.000 0.942 177 N CB 1.264 39.761 38.487 0.015 0.000 1.210 177 N HN 0.104 nan 8.380 nan 0.000 0.512 178 V N 5.560 125.368 119.914 -0.176 0.000 2.275 178 V HA 0.379 4.543 4.120 0.074 0.000 0.272 178 V C -1.925 174.014 176.094 -0.259 0.000 1.028 178 V CA -1.894 60.267 62.300 -0.232 0.000 0.810 178 V CB 1.095 32.815 31.823 -0.172 0.000 1.043 178 V HN 0.613 nan 8.190 nan 0.000 0.453 179 P HA 0.052 nan 4.420 nan 0.000 0.266 179 P C -0.809 176.395 177.300 -0.161 0.000 1.186 179 P CA 0.273 63.222 63.100 -0.251 0.000 0.767 179 P CB 0.428 31.906 31.700 -0.369 0.000 0.820 180 I N 3.419 123.951 120.570 -0.064 0.000 2.439 180 I HA 0.351 4.565 4.170 0.074 0.000 0.285 180 I C -0.241 175.946 176.117 0.117 0.000 1.021 180 I CA 0.066 61.319 61.300 -0.079 0.000 1.091 180 I CB 1.126 38.881 38.000 -0.408 0.000 1.242 180 I HN 0.148 nan 8.210 nan 0.000 0.439 181 I N 8.037 128.645 120.570 0.063 0.000 2.411 181 I HA 0.405 4.620 4.170 0.074 0.000 0.284 181 I C -2.420 173.733 176.117 0.060 0.000 1.012 181 I CA -1.834 59.515 61.300 0.082 0.000 1.119 181 I CB 1.930 39.967 38.000 0.062 0.000 1.261 181 I HN 0.278 nan 8.210 nan 0.000 0.448 182 P HA 0.243 nan 4.420 nan 0.000 0.279 182 P C -0.565 176.744 177.300 0.015 0.000 1.239 182 P CA -0.063 63.055 63.100 0.030 0.000 0.789 182 P CB 2.067 33.781 31.700 0.024 0.000 0.933 183 V N -0.668 119.246 119.914 0.001 0.000 3.076 183 V HA 0.789 4.954 4.120 0.074 0.000 0.311 183 V C -0.656 175.425 176.094 -0.021 0.000 1.346 183 V CA -0.874 61.427 62.300 0.001 0.000 1.056 183 V CB 1.641 33.468 31.823 0.006 0.000 1.093 183 V HN 0.526 nan 8.190 nan 0.000 0.468 184 S N -0.354 115.332 115.700 -0.023 0.000 2.317 184 S HA 0.617 5.131 4.470 0.074 0.000 0.144 184 S C 0.996 175.563 174.600 -0.055 0.000 1.660 184 S CA 0.344 58.502 58.200 -0.071 0.000 1.273 184 S CB 0.324 63.478 63.200 -0.077 0.000 1.330 184 S HN 1.942 nan 8.310 nan 0.000 0.395 185 A N 2.688 125.483 122.820 -0.042 0.000 2.009 185 A HA -0.150 4.214 4.320 0.074 0.000 0.222 185 A C 1.948 179.529 177.584 -0.005 0.000 1.175 185 A CA 1.997 54.025 52.037 -0.016 0.000 0.651 185 A CB -0.622 18.370 19.000 -0.012 0.000 0.815 185 A HN 0.789 nan 8.150 nan 0.000 0.459 186 L N -0.819 120.369 121.223 -0.058 0.000 2.027 186 L HA -0.103 4.281 4.340 0.074 0.000 0.206 186 L C 1.873 178.817 176.870 0.125 0.000 1.074 186 L CA 2.267 57.090 54.840 -0.028 0.000 0.745 186 L CB -0.684 41.274 42.059 -0.170 0.000 0.898 186 L HN 0.618 nan 8.230 nan 0.000 0.433 187 H N -0.354 118.719 119.070 0.005 0.000 2.520 187 H HA 0.178 4.778 4.556 0.075 0.000 0.284 187 H C -0.013 175.319 175.328 0.008 0.000 1.037 187 H CA -0.273 55.777 56.048 0.004 0.000 1.168 187 H CB 0.221 29.985 29.762 0.002 0.000 1.497 187 H HN 0.164 nan 8.280 nan 0.000 0.547 188 K N 0.814 121.279 120.400 0.109 0.000 3.012 188 K HA -0.199 4.165 4.320 0.074 0.000 0.259 188 K C -0.556 176.086 176.600 0.070 0.000 0.989 188 K CA 0.579 56.908 56.287 0.070 0.000 0.728 188 K CB -1.977 30.561 32.500 0.063 0.000 1.260 188 K HN 0.466 nan 8.250 nan 0.000 0.480 189 I N 0.457 121.071 120.570 0.073 0.000 2.342 189 I HA 0.089 4.304 4.170 0.074 0.000 0.291 189 I C 1.384 177.528 176.117 0.046 0.000 1.010 189 I CA -0.109 61.229 61.300 0.063 0.000 1.308 189 I CB 0.970 39.014 38.000 0.073 0.000 1.400 189 I HN 0.320 nan 8.210 nan 0.000 0.488 190 N N 3.381 122.110 118.700 0.048 0.000 2.948 190 N HA -0.163 4.622 4.740 0.074 0.000 0.239 190 N C 1.193 176.737 175.510 0.057 0.000 0.954 190 N CA 0.094 53.173 53.050 0.049 0.000 0.941 190 N CB -0.258 38.251 38.487 0.037 0.000 1.101 190 N HN 0.558 nan 8.380 nan 0.000 0.579 191 I N 1.733 122.338 120.570 0.058 0.000 2.567 191 I HA -0.228 3.987 4.170 0.074 0.000 0.257 191 I C 2.171 178.340 176.117 0.086 0.000 1.184 191 I CA 1.626 62.964 61.300 0.063 0.000 1.451 191 I CB -1.201 36.834 38.000 0.059 0.000 1.089 191 I HN 0.353 nan 8.210 nan 0.000 0.441 192 D N 1.336 121.796 120.400 0.099 0.000 2.097 192 D HA -0.181 4.503 4.640 0.074 0.000 0.195 192 D C 1.967 178.356 176.300 0.150 0.000 0.989 192 D CA 1.827 55.911 54.000 0.140 0.000 0.827 192 D CB -0.567 40.314 40.800 0.135 0.000 0.966 192 D HN 0.433 nan 8.370 nan 0.000 0.456 193 S N 0.661 116.432 115.700 0.118 0.000 2.402 193 S HA -0.111 4.404 4.470 0.074 0.000 0.229 193 S C 2.125 176.774 174.600 0.081 0.000 1.021 193 S CA 0.377 58.645 58.200 0.112 0.000 0.974 193 S CB -0.597 62.660 63.200 0.094 0.000 0.800 193 S HN 0.170 nan 8.310 nan 0.000 0.484 194 L N 1.847 123.114 121.223 0.073 0.000 2.046 194 L HA 0.164 4.549 4.340 0.074 0.000 0.208 194 L C 2.141 179.037 176.870 0.043 0.000 1.077 194 L CA 1.450 56.331 54.840 0.069 0.000 0.747 194 L CB -0.594 41.506 42.059 0.068 0.000 0.896 194 L HN 0.326 nan 8.230 nan 0.000 0.432 195 I N -0.760 119.823 120.570 0.021 0.000 2.394 195 I HA -0.255 3.960 4.170 0.074 0.000 0.251 195 I C 2.451 178.372 176.117 -0.327 0.000 1.136 195 I CA 1.275 62.531 61.300 -0.073 0.000 1.425 195 I CB -0.382 37.612 38.000 -0.010 0.000 1.079 195 I HN 0.439 nan 8.210 nan 0.000 0.425 196 E N 1.187 121.222 120.200 -0.275 0.000 2.072 196 E HA -0.170 4.225 4.350 0.074 0.000 0.191 196 E C 2.250 178.747 176.600 -0.171 0.000 0.985 196 E CA 1.279 57.459 56.400 -0.366 0.000 0.801 196 E CB -0.101 29.644 29.700 0.076 0.000 0.750 196 E HN 0.510 nan 8.360 nan 0.000 0.452 197 G N 2.117 110.918 108.800 0.000 0.000 2.434 197 G HA2 -0.254 3.751 3.960 0.074 0.000 0.214 197 G HA3 -0.254 3.751 3.960 0.074 0.000 0.214 197 G C 1.645 176.639 174.900 0.157 0.000 1.202 197 G CA 0.983 46.186 45.100 0.171 0.000 0.788 197 G HN 0.468 nan 8.290 nan 0.000 0.539 198 I N -1.863 118.753 120.570 0.077 0.000 2.567 198 I HA 0.043 4.258 4.170 0.074 0.000 0.257 198 I C 1.795 177.886 176.117 -0.043 0.000 1.184 198 I CA 1.526 62.863 61.300 0.061 0.000 1.451 198 I CB -0.096 37.950 38.000 0.076 0.000 1.089 198 I HN -0.031 nan 8.210 nan 0.000 0.441 199 E N 0.981 121.088 120.200 -0.155 0.000 2.502 199 E HA -0.103 4.292 4.350 0.074 0.000 0.194 199 E C 1.357 177.837 176.600 -0.199 0.000 1.062 199 E CA 0.472 56.738 56.400 -0.223 0.000 0.867 199 E CB 0.322 29.772 29.700 -0.417 0.000 0.888 199 E HN 0.657 nan 8.360 nan 0.000 0.510 200 E N -1.553 118.523 120.200 -0.206 0.000 2.378 200 E HA 0.040 4.434 4.350 0.074 0.000 0.200 200 E C 1.121 177.510 176.600 -0.353 0.000 0.882 200 E CA 0.452 56.653 56.400 -0.333 0.000 1.061 200 E CB -0.165 29.207 29.700 -0.547 0.000 1.049 200 E HN 0.115 nan 8.360 nan 0.000 0.494 201 Y N 0.244 120.535 120.300 -0.015 0.000 2.365 201 Y HA 0.295 4.873 4.550 0.045 0.000 0.293 201 Y C 0.842 176.744 175.900 0.004 0.000 1.119 201 Y CA 0.498 58.601 58.100 0.005 0.000 1.203 201 Y CB 0.256 38.728 38.460 0.020 0.000 1.026 201 Y HN -0.057 nan 8.280 nan 0.000 0.549 202 I N 1.750 122.391 120.570 0.119 0.000 2.234 202 I HA 0.096 4.311 4.170 0.074 0.000 0.287 202 I C 0.209 176.322 176.117 -0.008 0.000 1.131 202 I CA -0.431 60.903 61.300 0.056 0.000 1.335 202 I CB -0.115 37.910 38.000 0.042 0.000 1.511 202 I HN -0.085 nan 8.210 nan 0.000 0.588 203 K N 3.506 123.902 120.400 -0.007 0.000 2.322 203 K HA 0.185 4.549 4.320 0.074 0.000 0.283 203 K C -0.080 176.500 176.600 -0.033 0.000 1.042 203 K CA -0.078 56.188 56.287 -0.034 0.000 0.958 203 K CB 0.910 33.395 32.500 -0.026 0.000 0.984 203 K HN 0.289 nan 8.250 nan 0.000 0.473 204 T N 7.054 121.574 114.554 -0.056 0.000 2.871 204 T HA 0.073 4.468 4.350 0.074 0.000 0.296 204 T C -2.211 172.477 174.700 -0.020 0.000 0.998 204 T CA -0.590 61.477 62.100 -0.055 0.000 1.162 204 T CB 0.392 69.212 68.868 -0.079 0.000 0.947 204 T HN 0.420 nan 8.240 nan 0.000 0.536 205 P HA 0.213 nan 4.420 nan 0.000 0.276 205 P C -0.810 176.515 177.300 0.042 0.000 1.244 205 P CA -0.731 62.381 63.100 0.021 0.000 0.801 205 P CB 0.403 32.105 31.700 0.004 0.000 1.006 206 Y N 2.263 122.549 120.300 -0.023 0.000 2.397 206 Y HA 0.302 4.895 4.550 0.072 0.000 0.335 206 Y C 0.119 176.010 175.900 -0.016 0.000 1.213 206 Y CA -0.030 58.057 58.100 -0.021 0.000 1.391 206 Y CB 0.574 39.024 38.460 -0.016 0.000 1.293 206 Y HN 0.199 nan 8.280 nan 0.000 0.557 207 R N 4.351 124.247 120.500 -1.006 0.000 2.407 207 R HA 0.176 4.561 4.340 0.074 0.000 0.298 207 R C -1.574 174.147 176.300 -0.966 0.000 1.166 207 R CA -0.631 55.010 56.100 -0.765 0.000 1.006 207 R CB 0.261 30.349 30.300 -0.354 0.000 1.145 207 R HN 0.600 nan 8.270 nan 0.000 0.538 208 D N 2.954 122.861 120.400 -0.822 0.000 2.382 208 D HA -0.006 4.678 4.640 0.074 0.000 0.259 208 D C 0.579 176.769 176.300 -0.184 0.000 1.224 208 D CA 0.170 53.963 54.000 -0.345 0.000 0.894 208 D CB 0.941 41.722 40.800 -0.033 0.000 1.127 208 D HN 0.516 nan 8.370 nan 0.000 0.487 209 L N 2.905 124.058 121.223 -0.117 0.000 2.591 209 L HA -0.029 4.356 4.340 0.074 0.000 0.228 209 L C 2.171 179.010 176.870 -0.051 0.000 1.133 209 L CA 0.135 54.928 54.840 -0.078 0.000 0.880 209 L CB -0.237 41.789 42.059 -0.054 0.000 1.033 209 L HN 0.366 nan 8.230 nan 0.000 0.450 210 S N -1.419 114.264 115.700 -0.028 0.000 2.414 210 S HA -0.066 4.448 4.470 0.074 0.000 0.227 210 S C 0.983 175.565 174.600 -0.028 0.000 1.022 210 S CA -0.111 58.080 58.200 -0.016 0.000 0.958 210 S CB -0.219 62.987 63.200 0.011 0.000 0.797 210 S HN 0.442 nan 8.310 nan 0.000 0.493 211 Q N 1.718 121.501 119.800 -0.030 0.000 2.539 211 Q HA 0.112 4.496 4.340 0.074 0.000 0.268 211 Q C -0.453 175.514 176.000 -0.055 0.000 1.109 211 Q CA 0.331 56.119 55.803 -0.026 0.000 0.968 211 Q CB 0.185 28.912 28.738 -0.017 0.000 1.309 211 Q HN 0.410 nan 8.270 nan 0.000 0.497 212 K N 2.214 122.587 120.400 -0.045 0.000 2.383 212 K HA 0.161 4.526 4.320 0.074 0.000 0.286 212 K C -2.395 174.117 176.600 -0.145 0.000 1.051 212 K CA -1.528 54.708 56.287 -0.085 0.000 0.974 212 K CB -0.150 32.329 32.500 -0.036 0.000 0.968 212 K HN 0.262 nan 8.250 nan 0.000 0.475 213 P HA -0.079 nan 4.420 nan 0.000 0.260 213 P C -0.975 176.185 177.300 -0.233 0.000 1.185 213 P CA 0.233 63.035 63.100 -0.498 0.000 0.763 213 P CB 0.494 31.408 31.700 -1.311 0.000 0.776 214 V N 5.628 125.560 119.914 0.030 0.000 2.567 214 V HA 0.402 4.566 4.120 0.074 0.000 0.298 214 V C -0.289 175.784 176.094 -0.036 0.000 1.047 214 V CA -0.421 61.867 62.300 -0.020 0.000 0.880 214 V CB 1.836 33.459 31.823 -0.332 0.000 1.009 214 V HN 0.538 nan 8.190 nan 0.000 0.429 215 M N 6.070 125.627 119.600 -0.071 0.000 2.383 215 M HA 0.639 5.163 4.480 0.074 0.000 0.325 215 M C -1.787 174.319 176.300 -0.324 0.000 1.092 215 M CA -0.637 54.511 55.300 -0.253 0.000 0.961 215 M CB 1.749 34.078 32.600 -0.452 0.000 1.672 215 M HN 0.507 nan 8.290 nan 0.000 0.438 216 L N 5.179 126.216 121.223 -0.310 0.000 2.292 216 L HA 0.474 4.858 4.340 0.074 0.000 0.284 216 L C -0.695 176.039 176.870 -0.227 0.000 1.065 216 L CA -0.956 53.714 54.840 -0.283 0.000 0.806 216 L CB 1.485 43.399 42.059 -0.242 0.000 1.175 216 L HN 0.482 nan 8.230 nan 0.000 0.431 217 V N 4.858 124.652 119.914 -0.200 0.000 2.407 217 V HA 0.220 4.384 4.120 0.074 0.000 0.278 217 V C 0.874 176.880 176.094 -0.147 0.000 1.037 217 V CA -0.270 61.923 62.300 -0.180 0.000 0.900 217 V CB 1.502 33.226 31.823 -0.164 0.000 0.983 217 V HN 0.769 nan 8.190 nan 0.000 0.459 218 I N 1.434 121.917 120.570 -0.145 0.000 4.240 218 I HA 0.486 4.701 4.170 0.074 0.000 0.331 218 I C 0.510 176.560 176.117 -0.112 0.000 1.381 218 I CA -0.215 61.013 61.300 -0.120 0.000 1.136 218 I CB 0.090 38.023 38.000 -0.112 0.000 1.137 218 I HN 0.631 nan 8.210 nan 0.000 0.411 219 R N 1.466 121.894 120.500 -0.120 0.000 2.712 219 R HA 0.703 5.087 4.340 0.074 0.000 0.272 219 R C -1.289 174.955 176.300 -0.093 0.000 1.032 219 R CA -0.430 55.611 56.100 -0.099 0.000 0.874 219 R CB 1.456 31.711 30.300 -0.074 0.000 1.256 219 R HN 0.195 nan 8.270 nan 0.000 0.468 220 S N 0.379 116.038 115.700 -0.069 0.000 2.556 220 S HA 0.720 5.235 4.470 0.074 0.000 0.280 220 S C -1.183 173.435 174.600 0.031 0.000 1.141 220 S CA -0.821 57.356 58.200 -0.038 0.000 0.883 220 S CB 1.637 64.793 63.200 -0.072 0.000 1.103 220 S HN 0.661 nan 8.310 nan 0.000 0.453 221 F N 0.969 120.883 119.950 -0.059 0.000 2.741 221 F HA 0.398 4.969 4.527 0.074 0.000 0.311 221 F C -1.602 174.175 175.800 -0.038 0.000 1.149 221 F CA -0.860 57.114 58.000 -0.043 0.000 0.930 221 F CB 1.529 40.505 39.000 -0.040 0.000 1.312 221 F HN 0.806 nan 8.300 nan 0.000 0.450 222 D N 2.500 123.280 120.400 0.633 0.000 2.339 222 D HA 0.211 4.896 4.640 0.074 0.000 0.241 222 D C 0.472 176.735 176.300 -0.062 0.000 1.183 222 D CA 0.102 54.222 54.000 0.201 0.000 0.859 222 D CB 1.702 42.634 40.800 0.220 0.000 1.067 222 D HN 0.269 nan 8.370 nan 0.000 0.484 223 V N 3.743 123.614 119.914 -0.071 0.000 2.667 223 V HA -0.110 4.054 4.120 0.074 0.000 0.252 223 V C 0.747 176.769 176.094 -0.120 0.000 1.065 223 V CA 0.607 62.826 62.300 -0.135 0.000 1.083 223 V CB -0.673 31.097 31.823 -0.088 0.000 0.692 223 V HN 0.624 nan 8.190 nan 0.000 0.468 224 N N 2.232 120.890 118.700 -0.071 0.000 2.414 224 N HA 0.004 4.788 4.740 0.074 0.000 0.268 224 N C 0.034 175.509 175.510 -0.058 0.000 1.286 224 N CA 0.558 53.579 53.050 -0.049 0.000 0.896 224 N CB 0.294 38.772 38.487 -0.015 0.000 1.093 224 N HN 0.522 nan 8.380 nan 0.000 0.480 225 K N 2.809 123.177 120.400 -0.054 0.000 2.319 225 K HA 0.172 4.536 4.320 0.074 0.000 0.265 225 K C -2.169 174.416 176.600 -0.024 0.000 1.000 225 K CA -1.108 55.150 56.287 -0.049 0.000 0.943 225 K CB 0.076 32.551 32.500 -0.042 0.000 0.950 225 K HN 0.261 nan 8.250 nan 0.000 0.485 226 P HA -0.010 nan 4.420 nan 0.000 0.267 226 P C 0.397 177.699 177.300 0.003 0.000 1.205 226 P CA 0.694 63.794 63.100 0.000 0.000 0.765 226 P CB 0.677 32.378 31.700 0.003 0.000 0.828 227 G N 1.521 110.329 108.800 0.013 0.000 2.179 227 G HA2 -0.191 3.814 3.960 0.074 0.000 0.220 227 G HA3 -0.191 3.814 3.960 0.074 0.000 0.220 227 G C 0.251 175.160 174.900 0.015 0.000 0.990 227 G CA -0.228 44.882 45.100 0.015 0.000 0.646 227 G HN 0.563 nan 8.290 nan 0.000 0.517 228 T N 2.037 116.597 114.554 0.011 0.000 2.870 228 T HA 0.469 4.863 4.350 0.074 0.000 0.300 228 T C 0.378 175.093 174.700 0.025 0.000 0.989 228 T CA 0.212 62.314 62.100 0.004 0.000 1.139 228 T CB 1.380 70.244 68.868 -0.007 0.000 0.920 228 T HN 0.289 nan 8.240 nan 0.000 0.537 229 Q N 1.820 121.624 119.800 0.007 0.000 2.314 229 Q HA 0.269 4.654 4.340 0.074 0.000 0.258 229 Q C 1.176 177.163 176.000 -0.022 0.000 0.954 229 Q CA -0.514 55.310 55.803 0.035 0.000 0.890 229 Q CB 0.134 28.855 28.738 -0.028 0.000 1.210 229 Q HN 0.758 nan 8.270 nan 0.000 0.410 230 F N 1.620 121.574 119.950 0.007 0.000 2.244 230 F HA -0.378 4.194 4.527 0.074 0.000 0.301 230 F C 0.962 176.769 175.800 0.011 0.000 1.050 230 F CA 1.487 59.493 58.000 0.010 0.000 1.345 230 F CB -0.295 38.712 39.000 0.011 0.000 1.070 230 F HN 0.487 nan 8.300 nan 0.000 0.519 231 N N 1.183 119.235 118.700 -1.080 0.000 2.025 231 N HA -0.188 4.597 4.740 0.074 0.000 0.194 231 N C 0.577 175.880 175.510 -0.345 0.000 1.044 231 N CA 2.049 54.583 53.050 -0.860 0.000 0.851 231 N CB -0.432 37.660 38.487 -0.657 0.000 1.036 231 N HN 0.532 nan 8.380 nan 0.000 0.422 232 E N 0.702 120.772 120.200 -0.217 0.000 2.723 232 E HA 0.303 4.698 4.350 0.074 0.000 0.219 232 E C -0.488 176.071 176.600 -0.068 0.000 1.060 232 E CA -0.117 56.214 56.400 -0.115 0.000 1.291 232 E CB -0.000 29.645 29.700 -0.091 0.000 1.265 232 E HN 0.228 nan 8.360 nan 0.000 0.438 233 L N 1.586 122.781 121.223 -0.047 0.000 2.410 233 L HA 0.153 4.538 4.340 0.074 0.000 0.273 233 L C 0.518 177.381 176.870 -0.012 0.000 1.144 233 L CA -0.197 54.639 54.840 -0.008 0.000 0.863 233 L CB 0.558 42.639 42.059 0.037 0.000 1.140 233 L HN 0.037 nan 8.230 nan 0.000 0.463 234 K N 2.650 123.035 120.400 -0.024 0.000 2.174 234 K HA 0.319 4.683 4.320 0.074 0.000 0.275 234 K C 0.285 176.866 176.600 -0.032 0.000 1.015 234 K CA -0.245 56.016 56.287 -0.043 0.000 0.933 234 K CB 1.675 34.141 32.500 -0.056 0.000 1.025 234 K HN 0.700 nan 8.250 nan 0.000 0.463 235 G N 0.660 109.427 108.800 -0.055 0.000 2.667 235 G HA2 0.275 4.280 3.960 0.074 0.000 0.250 235 G HA3 0.275 4.280 3.960 0.074 0.000 0.250 235 G C 0.151 175.033 174.900 -0.030 0.000 1.212 235 G CA -0.419 44.662 45.100 -0.031 0.000 0.874 235 G HN 0.545 nan 8.290 nan 0.000 0.561 236 G N -1.744 107.055 108.800 -0.001 0.000 2.491 236 G HA2 0.410 4.415 3.960 0.074 0.000 0.238 236 G HA3 0.410 4.415 3.960 0.074 0.000 0.238 236 G C -0.379 174.508 174.900 -0.021 0.000 1.277 236 G CA -0.168 44.937 45.100 0.008 0.000 0.851 236 G HN 0.637 nan 8.290 nan 0.000 0.573 237 V N 2.678 122.586 119.914 -0.010 0.000 2.513 237 V HA 0.421 4.586 4.120 0.074 0.000 0.299 237 V C 0.113 176.181 176.094 -0.043 0.000 1.035 237 V CA -0.561 61.713 62.300 -0.042 0.000 0.889 237 V CB 1.755 33.552 31.823 -0.044 0.000 0.988 237 V HN 0.596 nan 8.190 nan 0.000 0.440 238 I N 3.690 124.206 120.570 -0.090 0.000 2.390 238 I HA 0.484 4.699 4.170 0.074 0.000 0.283 238 I C 0.736 176.755 176.117 -0.164 0.000 1.016 238 I CA -0.248 60.983 61.300 -0.114 0.000 1.151 238 I CB 1.590 39.513 38.000 -0.128 0.000 1.293 238 I HN 0.743 nan 8.210 nan 0.000 0.458 239 G N 3.970 112.679 108.800 -0.152 0.000 2.325 239 G HA2 0.664 4.669 3.960 0.074 0.000 0.298 239 G HA3 0.664 4.669 3.960 0.074 0.000 0.298 239 G C -0.085 174.679 174.900 -0.225 0.000 1.134 239 G CA -0.192 44.787 45.100 -0.202 0.000 0.876 239 G HN 0.769 nan 8.290 nan 0.000 0.452 240 G N -0.480 108.151 108.800 -0.282 0.000 2.731 240 G HA2 0.616 4.621 3.960 0.074 0.000 0.309 240 G HA3 0.616 4.621 3.960 0.074 0.000 0.309 240 G C -1.216 173.518 174.900 -0.277 0.000 1.273 240 G CA -0.002 44.939 45.100 -0.266 0.000 0.798 240 G HN 1.142 nan 8.290 nan 0.000 0.509 241 S N -0.725 114.837 115.700 -0.230 0.000 2.614 241 S HA 0.600 5.115 4.470 0.074 0.000 0.288 241 S C -0.555 173.952 174.600 -0.155 0.000 1.137 241 S CA -0.644 57.455 58.200 -0.169 0.000 0.992 241 S CB 0.834 63.962 63.200 -0.120 0.000 1.026 241 S HN 0.528 nan 8.310 nan 0.000 0.486 242 I N 5.579 126.090 120.570 -0.099 0.000 2.529 242 I HA 0.146 4.360 4.170 0.074 0.000 0.284 242 I C 0.525 176.612 176.117 -0.050 0.000 1.082 242 I CA -0.333 60.934 61.300 -0.055 0.000 1.406 242 I CB 0.868 38.895 38.000 0.045 0.000 1.405 242 I HN 0.704 nan 8.210 nan 0.000 0.548 243 I N 4.189 124.715 120.570 -0.073 0.000 3.939 243 I HA 0.085 4.300 4.170 0.074 0.000 0.313 243 I C 0.406 176.497 176.117 -0.043 0.000 1.274 243 I CA 0.763 62.020 61.300 -0.070 0.000 1.301 243 I CB -0.421 37.506 38.000 -0.121 0.000 1.105 243 I HN 0.658 nan 8.210 nan 0.000 0.427 244 Q N -0.623 119.157 119.800 -0.035 0.000 2.545 244 Q HA 0.529 4.914 4.340 0.074 0.000 0.273 244 Q C -0.031 175.945 176.000 -0.039 0.000 0.975 244 Q CA -0.304 55.477 55.803 -0.038 0.000 0.876 244 Q CB 1.720 30.446 28.738 -0.020 0.000 1.472 244 Q HN 0.138 nan 8.270 nan 0.000 0.389 245 G N 0.928 109.689 108.800 -0.066 0.000 2.525 245 G HA2 0.056 4.060 3.960 0.074 0.000 0.248 245 G HA3 0.056 4.060 3.960 0.074 0.000 0.248 245 G C -0.949 173.920 174.900 -0.051 0.000 1.238 245 G CA 0.248 45.295 45.100 -0.087 0.000 0.926 245 G HN 1.954 nan 8.290 nan 0.000 0.574 246 L N -3.779 117.391 121.223 -0.088 0.000 2.703 246 L HA 0.799 5.184 4.340 0.074 0.000 0.257 246 L C -0.972 175.882 176.870 -0.028 0.000 0.923 246 L CA -1.135 53.728 54.840 0.037 0.000 0.936 246 L CB 0.730 42.809 42.059 0.032 0.000 1.482 246 L HN 0.832 nan 8.230 nan 0.000 0.432 247 F N 1.408 121.350 119.950 -0.013 0.000 2.408 247 F HA 0.864 5.435 4.527 0.073 0.000 0.325 247 F C 0.360 176.170 175.800 0.017 0.000 1.082 247 F CA -0.396 57.600 58.000 -0.007 0.000 1.032 247 F CB 1.671 40.657 39.000 -0.024 0.000 1.259 247 F HN 0.490 nan 8.300 nan 0.000 0.503 248 K N 0.276 120.805 120.400 0.215 0.000 2.527 248 K HA 0.537 4.902 4.320 0.074 0.000 0.260 248 K C -1.540 175.143 176.600 0.138 0.000 0.937 248 K CA -1.091 55.284 56.287 0.148 0.000 0.826 248 K CB 2.390 34.950 32.500 0.100 0.000 1.359 248 K HN 0.244 nan 8.250 nan 0.000 0.434 249 V N 2.441 122.427 119.914 0.119 0.000 2.928 249 V HA -0.118 4.046 4.120 0.074 0.000 0.307 249 V C 0.627 176.787 176.094 0.110 0.000 1.105 249 V CA 0.928 63.293 62.300 0.108 0.000 1.223 249 V CB -0.183 31.697 31.823 0.095 0.000 0.930 249 V HN 0.966 nan 8.190 nan 0.000 0.499 250 D N 0.768 121.246 120.400 0.130 0.000 2.981 250 D HA -0.145 4.539 4.640 0.074 0.000 0.203 250 D C 0.466 176.831 176.300 0.108 0.000 1.049 250 D CA 0.923 54.999 54.000 0.126 0.000 1.003 250 D CB -0.664 40.191 40.800 0.093 0.000 1.085 250 D HN 0.847 nan 8.370 nan 0.000 0.432 251 Q N 0.352 120.225 119.800 0.120 0.000 2.259 251 Q HA 0.257 4.641 4.340 0.074 0.000 0.246 251 Q C 0.270 176.343 176.000 0.120 0.000 0.920 251 Q CA -0.253 55.616 55.803 0.109 0.000 0.895 251 Q CB 1.134 29.946 28.738 0.122 0.000 1.220 251 Q HN -0.008 nan 8.270 nan 0.000 0.439 252 E N 2.589 122.849 120.200 0.100 0.000 2.129 252 E HA 0.159 4.554 4.350 0.074 0.000 0.283 252 E C -0.544 176.133 176.600 0.129 0.000 1.080 252 E CA -0.118 56.353 56.400 0.119 0.000 0.867 252 E CB 0.205 29.971 29.700 0.109 0.000 1.056 252 E HN 0.343 nan 8.360 nan 0.000 0.404 253 I N 0.065 120.717 120.570 0.137 0.000 3.067 253 I HA 0.560 4.774 4.170 0.074 0.000 0.312 253 I C -0.356 175.766 176.117 0.009 0.000 1.073 253 I CA -1.019 60.346 61.300 0.108 0.000 1.016 253 I CB 1.520 39.612 38.000 0.154 0.000 1.227 253 I HN 0.169 nan 8.210 nan 0.000 0.456 254 K N 1.631 121.974 120.400 -0.095 0.000 2.469 254 K HA 0.838 5.203 4.320 0.074 0.000 0.254 254 K C -1.802 174.673 176.600 -0.208 0.000 0.939 254 K CA -0.965 55.132 56.287 -0.315 0.000 0.812 254 K CB 2.365 34.423 32.500 -0.735 0.000 1.301 254 K HN 0.429 nan 8.250 nan 0.000 0.433 255 V N 3.400 123.188 119.914 -0.210 0.000 2.398 255 V HA 0.402 4.566 4.120 0.074 0.000 0.286 255 V C -0.406 175.607 176.094 -0.134 0.000 1.026 255 V CA -0.773 61.443 62.300 -0.139 0.000 0.868 255 V CB 1.010 32.775 31.823 -0.097 0.000 0.982 255 V HN 0.605 nan 8.190 nan 0.000 0.443 256 L N 5.892 127.051 121.223 -0.107 0.000 2.342 256 L HA 0.478 4.863 4.340 0.074 0.000 0.271 256 L C -1.942 174.878 176.870 -0.084 0.000 1.008 256 L CA -1.770 53.020 54.840 -0.083 0.000 0.818 256 L CB 2.702 44.721 42.059 -0.068 0.000 1.296 256 L HN 0.372 nan 8.230 nan 0.000 0.427 257 P HA 0.030 nan 4.420 nan 0.000 0.242 257 P C 0.580 177.917 177.300 0.063 0.000 1.197 257 P CA 0.584 63.642 63.100 -0.069 0.000 0.765 257 P CB 0.239 31.780 31.700 -0.265 0.000 0.936 258 G N -0.380 108.441 108.800 0.035 0.000 2.584 258 G HA2 -0.224 3.780 3.960 0.074 0.000 0.229 258 G HA3 -0.224 3.780 3.960 0.074 0.000 0.229 258 G C -0.966 174.008 174.900 0.122 0.000 1.320 258 G CA -0.557 44.572 45.100 0.049 0.000 0.891 258 G HN 0.357 nan 8.290 nan 0.000 0.573 259 L N 1.140 122.404 121.223 0.069 0.000 2.418 259 L HA 0.760 5.144 4.340 0.074 0.000 0.265 259 L C 1.114 177.920 176.870 -0.108 0.000 1.143 259 L CA 0.002 54.852 54.840 0.016 0.000 0.809 259 L CB 1.106 43.167 42.059 0.004 0.000 1.124 259 L HN 1.044 nan 8.230 nan 0.000 0.456 260 R N 3.177 123.502 120.500 -0.293 0.000 2.598 260 R HA 0.778 5.163 4.340 0.074 0.000 0.279 260 R C -1.442 174.673 176.300 -0.310 0.000 0.984 260 R CA -0.794 54.911 56.100 -0.658 0.000 0.999 260 R CB 1.341 30.964 30.300 -1.130 0.000 1.114 260 R HN 0.488 nan 8.270 nan 0.000 0.493 268 S N 1.418 117.229 115.700 0.184 0.000 2.661 268 S HA 0.864 5.379 4.470 0.074 0.000 0.268 268 S C -2.081 172.585 174.600 0.111 0.000 1.162 268 S CA -0.856 57.576 58.200 0.386 0.000 0.817 268 S CB 1.993 65.336 63.200 0.239 0.000 1.141 268 S HN 0.826 nan 8.310 nan 0.000 0.477 269 Y N 1.319 121.736 120.300 0.195 0.000 2.373 269 Y HA 0.377 4.972 4.550 0.075 0.000 0.327 269 Y C -0.282 175.656 175.900 0.064 0.000 1.036 269 Y CA -0.650 57.493 58.100 0.071 0.000 1.265 269 Y CB 1.441 39.874 38.460 -0.044 0.000 1.108 269 Y HN 0.790 nan 8.280 nan 0.000 0.471 270 E N 3.487 123.766 120.200 0.131 0.000 2.174 270 E HA 0.461 4.855 4.350 0.074 0.000 0.282 270 E C -2.870 173.811 176.600 0.136 0.000 0.992 270 E CA -2.411 54.072 56.400 0.139 0.000 0.803 270 E CB 1.224 30.995 29.700 0.118 0.000 1.090 270 E HN 0.218 nan 8.360 nan 0.000 0.396 271 P HA -0.092 nan 4.420 nan 0.000 0.261 271 P C -0.653 176.671 177.300 0.040 0.000 1.165 271 P CA 0.660 63.752 63.100 -0.014 0.000 0.759 271 P CB 0.279 31.880 31.700 -0.164 0.000 0.772 272 I N 4.589 125.112 120.570 -0.078 0.000 2.297 272 I HA 0.233 4.447 4.170 0.074 0.000 0.291 272 I C 0.164 176.247 176.117 -0.056 0.000 1.033 272 I CA -0.452 60.871 61.300 0.037 0.000 1.253 272 I CB -0.024 37.986 38.000 0.016 0.000 1.396 272 I HN 0.162 nan 8.210 nan 0.000 0.476 273 F N 4.350 124.320 119.950 0.032 0.000 2.399 273 F HA 0.669 5.241 4.527 0.075 0.000 0.328 273 F C 0.777 176.603 175.800 0.044 0.000 1.084 273 F CA -0.231 57.791 58.000 0.037 0.000 1.053 273 F CB 1.689 40.707 39.000 0.030 0.000 1.209 273 F HN 0.361 nan 8.300 nan 0.000 0.502 274 T N 0.113 114.801 114.554 0.223 0.000 2.658 274 T HA 0.295 4.689 4.350 0.074 0.000 0.305 274 T C -1.623 173.181 174.700 0.173 0.000 1.551 274 T CA -1.172 61.036 62.100 0.180 0.000 0.985 274 T CB 2.052 71.011 68.868 0.152 0.000 1.731 274 T HN 0.491 nan 8.240 nan 0.000 0.486 275 K N 0.887 121.420 120.400 0.220 0.000 2.324 275 K HA 0.631 4.996 4.320 0.074 0.000 0.253 275 K C -0.869 175.902 176.600 0.285 0.000 0.932 275 K CA -0.793 55.631 56.287 0.228 0.000 0.799 275 K CB 1.176 33.771 32.500 0.158 0.000 1.154 275 K HN 0.539 nan 8.250 nan 0.000 0.425 276 I N 3.854 124.540 120.570 0.193 0.000 2.574 276 I HA -0.101 4.114 4.170 0.074 0.000 0.291 276 I C 1.469 177.660 176.117 0.122 0.000 1.131 276 I CA 0.165 61.536 61.300 0.118 0.000 1.352 276 I CB 0.857 38.919 38.000 0.102 0.000 1.431 276 I HN 0.756 nan 8.210 nan 0.000 0.543 277 S N 4.658 120.349 115.700 -0.015 0.000 2.368 277 S HA -0.060 4.455 4.470 0.074 0.000 0.224 277 S C 0.798 175.336 174.600 -0.102 0.000 1.029 277 S CA 1.181 59.246 58.200 -0.225 0.000 0.988 277 S CB 0.194 62.977 63.200 -0.694 0.000 0.838 277 S HN 0.782 nan 8.310 nan 0.000 0.462 278 S N -0.894 114.756 115.700 -0.083 0.000 2.596 278 S HA 0.705 5.220 4.470 0.074 0.000 0.270 278 S C -1.199 173.383 174.600 -0.031 0.000 1.155 278 S CA -1.001 57.175 58.200 -0.040 0.000 0.827 278 S CB 1.382 64.545 63.200 -0.062 0.000 1.130 278 S HN 0.278 nan 8.310 nan 0.000 0.467 279 I N 0.961 121.539 120.570 0.015 0.000 2.478 279 I HA 0.572 4.787 4.170 0.074 0.000 0.287 279 I C -0.465 175.699 176.117 0.079 0.000 1.042 279 I CA -0.399 60.907 61.300 0.009 0.000 1.067 279 I CB 2.085 40.133 38.000 0.080 0.000 1.233 279 I HN 0.703 nan 8.210 nan 0.000 0.431 280 R N 5.883 126.361 120.500 -0.037 0.000 2.673 280 R HA 0.628 5.013 4.340 0.074 0.000 0.281 280 R C -2.151 174.108 176.300 -0.069 0.000 0.991 280 R CA -0.491 55.655 56.100 0.078 0.000 0.896 280 R CB 1.903 32.222 30.300 0.032 0.000 1.201 280 R HN 0.430 nan 8.270 nan 0.000 0.457 281 F N 3.283 123.350 119.950 0.196 0.000 2.553 281 F HA 0.460 5.032 4.527 0.074 0.000 0.335 281 F C 0.799 176.737 175.800 0.231 0.000 1.148 281 F CA 0.503 58.586 58.000 0.137 0.000 0.963 281 F CB 2.194 41.177 39.000 -0.029 0.000 1.217 281 F HN 0.922 nan 8.300 nan 0.000 0.441 282 G N 3.670 112.709 108.800 0.399 0.000 2.601 282 G HA2 -0.350 3.655 3.960 0.074 0.000 0.252 282 G HA3 -0.350 3.655 3.960 0.074 0.000 0.252 282 G C 0.349 175.388 174.900 0.232 0.000 1.294 282 G CA 0.381 45.671 45.100 0.316 0.000 0.912 282 G HN 0.620 nan 8.290 nan 0.000 0.574 283 D N 1.333 121.841 120.400 0.179 0.000 2.264 283 D HA 0.173 4.857 4.640 0.074 0.000 0.208 283 D C 1.156 177.527 176.300 0.118 0.000 0.966 283 D CA 1.360 55.435 54.000 0.124 0.000 0.864 283 D CB 0.122 40.975 40.800 0.088 0.000 0.933 283 D HN 0.585 nan 8.370 nan 0.000 0.499 284 E N 1.166 121.468 120.200 0.170 0.000 2.277 284 E HA 0.195 4.590 4.350 0.074 0.000 0.274 284 E C -0.166 176.536 176.600 0.169 0.000 1.022 284 E CA -0.411 56.046 56.400 0.096 0.000 0.853 284 E CB 1.170 30.868 29.700 -0.004 0.000 1.086 284 E HN 0.127 nan 8.360 nan 0.000 0.397 285 E N 2.366 122.575 120.200 0.015 0.000 2.197 285 E HA 0.293 4.687 4.350 0.074 0.000 0.281 285 E C -0.756 175.833 176.600 -0.019 0.000 0.995 285 E CA -0.163 56.291 56.400 0.090 0.000 0.808 285 E CB 0.904 30.620 29.700 0.026 0.000 1.093 285 E HN 0.257 nan 8.360 nan 0.000 0.394 286 F N 0.699 120.712 119.950 0.105 0.000 2.631 286 F HA 0.331 4.903 4.527 0.075 0.000 0.350 286 F C 1.655 177.506 175.800 0.085 0.000 1.080 286 F CA -0.805 57.260 58.000 0.109 0.000 1.026 286 F CB 0.929 40.031 39.000 0.170 0.000 1.347 286 F HN 0.198 nan 8.300 nan 0.000 0.501 287 K N -0.208 120.377 120.400 0.307 0.000 2.348 287 K HA 0.144 4.509 4.320 0.074 0.000 0.194 287 K C -0.509 176.203 176.600 0.186 0.000 1.052 287 K CA 0.392 56.791 56.287 0.186 0.000 1.004 287 K CB 0.557 33.137 32.500 0.133 0.000 0.873 287 K HN 0.721 nan 8.250 nan 0.000 0.523 288 E N 0.282 120.619 120.200 0.228 0.000 2.408 288 E HA 0.677 5.072 4.350 0.074 0.000 0.275 288 E C -1.598 175.119 176.600 0.194 0.000 0.935 288 E CA -1.239 55.269 56.400 0.182 0.000 0.775 288 E CB 2.042 31.824 29.700 0.137 0.000 1.277 288 E HN -0.009 nan 8.360 nan 0.000 0.455 289 A N 1.551 124.489 122.820 0.197 0.000 2.435 289 A HA 0.764 5.129 4.320 0.074 0.000 0.304 289 A C -1.060 176.639 177.584 0.192 0.000 1.064 289 A CA -0.832 51.368 52.037 0.273 0.000 0.727 289 A CB 1.308 20.441 19.000 0.222 0.000 1.284 289 A HN 0.644 nan 8.150 nan 0.000 0.415 290 K N 0.829 121.312 120.400 0.139 0.000 2.430 290 K HA 0.671 5.036 4.320 0.074 0.000 0.268 290 K C -3.087 173.543 176.600 0.050 0.000 1.043 290 K CA -2.133 54.194 56.287 0.066 0.000 0.899 290 K CB 0.367 32.856 32.500 -0.018 0.000 1.472 290 K HN 0.305 nan 8.250 nan 0.000 0.451 291 P HA 0.029 nan 4.420 nan 0.000 0.269 291 P C -0.355 176.922 177.300 -0.039 0.000 1.211 291 P CA 1.149 64.237 63.100 -0.020 0.000 0.781 291 P CB 0.189 31.854 31.700 -0.058 0.000 0.877 292 G N 0.234 109.022 108.800 -0.020 0.000 2.862 292 G HA2 0.402 4.407 3.960 0.074 0.000 0.686 292 G HA3 0.402 4.407 3.960 0.074 0.000 0.686 292 G C 0.005 174.921 174.900 0.025 0.000 1.134 292 G CA -0.101 44.981 45.100 -0.030 0.000 0.791 292 G HN 0.994 nan 8.290 nan 0.000 0.592 293 G N -0.467 108.396 108.800 0.104 0.000 2.781 293 G HA2 0.271 4.276 3.960 0.074 0.000 0.683 293 G HA3 0.271 4.276 3.960 0.074 0.000 0.683 293 G C -0.256 174.853 174.900 0.348 0.000 1.390 293 G CA 0.078 45.364 45.100 0.311 0.000 0.850 293 G HN 2.128 nan 8.290 nan 0.000 0.557 294 L N 1.036 122.380 121.223 0.203 0.000 2.318 294 L HA 0.652 5.036 4.340 0.074 0.000 0.277 294 L C 0.647 177.200 176.870 -0.527 0.000 1.008 294 L CA -1.030 53.571 54.840 -0.400 0.000 0.846 294 L CB 1.269 42.567 42.059 -1.268 0.000 1.220 294 L HN 0.775 nan 8.230 nan 0.000 0.423 295 V N 2.449 121.941 119.914 -0.704 0.000 3.036 295 V HA 0.751 4.916 4.120 0.074 0.000 0.308 295 V C 0.476 176.237 176.094 -0.555 0.000 1.070 295 V CA -0.459 61.244 62.300 -0.994 0.000 1.056 295 V CB 1.273 32.496 31.823 -1.001 0.000 1.084 295 V HN 0.831 nan 8.190 nan 0.000 0.471 296 A N 3.244 125.788 122.820 -0.460 0.000 2.483 296 A HA 0.652 5.017 4.320 0.074 0.000 0.308 296 A C -0.566 176.869 177.584 -0.248 0.000 1.291 296 A CA -0.465 51.404 52.037 -0.280 0.000 0.774 296 A CB 0.053 18.939 19.000 -0.189 0.000 1.134 296 A HN 0.587 nan 8.150 nan 0.000 0.471 297 I N 2.709 123.129 120.570 -0.251 0.000 2.421 297 I HA 0.173 4.388 4.170 0.074 0.000 0.291 297 I C 1.157 177.185 176.117 -0.148 0.000 1.089 297 I CA 0.092 61.266 61.300 -0.210 0.000 1.354 297 I CB 0.252 38.102 38.000 -0.251 0.000 1.413 297 I HN 0.614 nan 8.210 nan 0.000 0.513 298 G N 5.302 114.025 108.800 -0.128 0.000 2.355 298 G HA2 0.458 4.462 3.960 0.074 0.000 0.276 298 G HA3 0.458 4.462 3.960 0.074 0.000 0.276 298 G C 0.255 175.071 174.900 -0.140 0.000 1.198 298 G CA -0.190 44.831 45.100 -0.133 0.000 0.876 298 G HN 0.691 nan 8.290 nan 0.000 0.478 299 T N -0.425 114.055 114.554 -0.122 0.000 2.942 299 T HA 0.404 4.799 4.350 0.074 0.000 0.289 299 T C 0.141 174.784 174.700 -0.096 0.000 1.044 299 T CA -0.798 61.266 62.100 -0.060 0.000 1.023 299 T CB 1.446 70.318 68.868 0.007 0.000 1.123 299 T HN 0.366 nan 8.240 nan 0.000 0.512 300 Y N 0.990 121.301 120.300 0.019 0.000 2.537 300 Y HA 0.316 4.910 4.550 0.074 0.000 0.303 300 Y C 0.334 176.251 175.900 0.029 0.000 1.176 300 Y CA -0.945 57.169 58.100 0.024 0.000 1.273 300 Y CB -0.479 37.998 38.460 0.029 0.000 1.110 300 Y HN 0.457 nan 8.280 nan 0.000 0.518 301 L N -2.643 118.659 121.223 0.132 0.000 2.334 301 L HA 0.436 4.821 4.340 0.074 0.000 0.275 301 L C -0.128 176.783 176.870 0.069 0.000 1.036 301 L CA -1.656 53.244 54.840 0.100 0.000 0.807 301 L CB 0.428 42.539 42.059 0.085 0.000 1.231 301 L HN -0.154 nan 8.230 nan 0.000 0.438 302 D N 2.569 123.009 120.400 0.067 0.000 2.772 302 D HA -0.046 4.639 4.640 0.074 0.000 0.227 302 D C -1.600 174.729 176.300 0.048 0.000 1.114 302 D CA -0.776 53.258 54.000 0.056 0.000 0.832 302 D CB 0.934 41.764 40.800 0.051 0.000 1.154 302 D HN 0.468 nan 8.370 nan 0.000 0.514 303 P HA -0.131 nan 4.420 nan 0.000 0.221 303 P C 1.069 178.405 177.300 0.060 0.000 1.141 303 P CA 0.891 64.025 63.100 0.056 0.000 0.794 303 P CB 0.249 31.984 31.700 0.058 0.000 0.764 304 S N -0.608 115.121 115.700 0.047 0.000 2.355 304 S HA -0.086 4.429 4.470 0.074 0.000 0.222 304 S C 1.752 176.365 174.600 0.020 0.000 1.031 304 S CA 1.034 59.256 58.200 0.036 0.000 0.993 304 S CB -1.041 62.177 63.200 0.030 0.000 0.859 304 S HN 0.188 nan 8.310 nan 0.000 0.453 305 L N 1.333 122.569 121.223 0.020 0.000 2.187 305 L HA -0.078 4.306 4.340 0.074 0.000 0.213 305 L C 1.402 178.268 176.870 -0.006 0.000 1.100 305 L CA 1.201 56.047 54.840 0.009 0.000 0.765 305 L CB -0.954 41.116 42.059 0.018 0.000 0.904 305 L HN 0.401 nan 8.230 nan 0.000 0.437 306 T N -2.823 111.732 114.554 0.002 0.000 3.410 306 T HA 0.345 4.740 4.350 0.074 0.000 0.328 306 T C 0.175 174.876 174.700 0.003 0.000 1.567 306 T CA -0.848 61.244 62.100 -0.014 0.000 1.626 306 T CB 0.675 69.541 68.868 -0.004 0.000 0.939 306 T HN 0.282 nan 8.240 nan 0.000 0.656 307 K N 1.487 121.847 120.400 -0.067 0.000 3.784 307 K HA 0.755 5.120 4.320 0.074 0.000 0.226 307 K C 2.205 178.369 176.600 -0.725 0.000 1.180 307 K CA -0.048 56.169 56.287 -0.116 0.000 1.557 307 K CB -0.801 31.707 32.500 0.013 0.000 2.225 307 K HN 0.177 nan 8.250 nan 0.000 0.479 308 A N 1.529 123.979 122.820 -0.617 0.000 2.007 308 A HA -0.246 4.118 4.320 0.074 0.000 0.214 308 A C 0.834 178.024 177.584 -0.657 0.000 1.302 308 A CA 2.639 54.248 52.037 -0.713 0.000 0.770 308 A CB -0.957 17.854 19.000 -0.315 0.000 0.831 308 A HN 0.665 nan 8.150 nan 0.000 0.491 309 D N -3.491 116.700 120.400 -0.349 0.000 2.755 309 D HA 0.164 4.849 4.640 0.074 0.000 0.293 309 D C 0.642 176.845 176.300 -0.161 0.000 1.642 309 D CA 0.055 53.902 54.000 -0.255 0.000 0.825 309 D CB -0.319 40.355 40.800 -0.209 0.000 1.303 309 D HN 0.372 nan 8.370 nan 0.000 0.434 310 N N 0.281 118.895 118.700 -0.143 0.000 2.231 310 N HA -0.229 4.556 4.740 0.074 0.000 0.199 310 N C 1.088 176.554 175.510 -0.072 0.000 0.965 310 N CA 1.354 54.351 53.050 -0.088 0.000 0.919 310 N CB -0.267 38.178 38.487 -0.069 0.000 1.067 310 N HN 0.337 nan 8.380 nan 0.000 0.583 311 L N 0.224 121.399 121.223 -0.080 0.000 2.672 311 L HA 0.210 4.594 4.340 0.074 0.000 0.236 311 L C 0.084 176.899 176.870 -0.092 0.000 1.186 311 L CA -0.571 54.224 54.840 -0.075 0.000 0.977 311 L CB -0.426 41.589 42.059 -0.072 0.000 1.203 311 L HN 0.201 nan 8.230 nan 0.000 0.448 312 L N 1.018 122.182 121.223 -0.097 0.000 2.455 312 L HA 0.404 4.789 4.340 0.074 0.000 0.272 312 L C 1.143 177.954 176.870 -0.099 0.000 1.174 312 L CA 1.057 55.835 54.840 -0.102 0.000 0.869 312 L CB 0.527 42.525 42.059 -0.102 0.000 1.130 312 L HN 0.323 nan 8.230 nan 0.000 0.474 313 G N 2.278 111.016 108.800 -0.102 0.000 2.195 313 G HA2 -0.274 3.731 3.960 0.074 0.000 0.246 313 G HA3 -0.274 3.731 3.960 0.074 0.000 0.246 313 G C 0.558 175.398 174.900 -0.099 0.000 0.984 313 G CA 0.315 45.357 45.100 -0.097 0.000 0.633 313 G HN 0.866 nan 8.290 nan 0.000 0.525 314 S N -0.056 115.579 115.700 -0.107 0.000 2.625 314 S HA 0.798 5.313 4.470 0.074 0.000 0.262 314 S C 0.419 174.941 174.600 -0.129 0.000 1.223 314 S CA 0.466 58.601 58.200 -0.108 0.000 0.993 314 S CB 0.815 63.955 63.200 -0.100 0.000 1.051 314 S HN 1.362 nan 8.310 nan 0.000 0.562 315 I N -1.857 118.632 120.570 -0.134 0.000 2.827 315 I HA 0.621 4.836 4.170 0.074 0.000 0.298 315 I C -1.728 174.300 176.117 -0.149 0.000 1.235 315 I CA -0.988 60.202 61.300 -0.183 0.000 1.021 315 I CB 1.609 39.481 38.000 -0.215 0.000 1.259 315 I HN 0.443 nan 8.210 nan 0.000 0.427 316 I N 3.772 124.248 120.570 -0.156 0.000 2.474 316 I HA 0.666 4.881 4.170 0.074 0.000 0.294 316 I C -0.134 176.042 176.117 0.098 0.000 1.005 316 I CA -0.403 60.848 61.300 -0.083 0.000 1.113 316 I CB 2.263 40.145 38.000 -0.197 0.000 1.289 316 I HN 0.850 nan 8.210 nan 0.000 0.436 317 T N 3.036 117.670 114.554 0.133 0.000 2.843 317 T HA 0.591 4.986 4.350 0.074 0.000 0.302 317 T C -0.464 174.293 174.700 0.094 0.000 1.232 317 T CA -0.960 61.218 62.100 0.130 0.000 1.009 317 T CB 1.155 70.031 68.868 0.015 0.000 1.254 317 T HN 0.324 nan 8.240 nan 0.000 0.504 318 L N 1.722 122.930 121.223 -0.026 0.000 2.483 318 L HA 0.498 4.883 4.340 0.074 0.000 0.275 318 L C 1.438 178.318 176.870 0.017 0.000 1.220 318 L CA -0.677 54.154 54.840 -0.014 0.000 0.833 318 L CB 0.044 42.046 42.059 -0.094 0.000 1.102 318 L HN 1.038 nan 8.230 nan 0.000 0.490 319 A N 1.399 124.258 122.820 0.065 0.000 2.466 319 A HA 0.103 4.467 4.320 0.074 0.000 0.238 319 A C 0.576 178.230 177.584 0.118 0.000 1.074 319 A CA 0.009 52.124 52.037 0.131 0.000 0.774 319 A CB 0.012 19.176 19.000 0.273 0.000 1.015 319 A HN 0.920 nan 8.150 nan 0.000 0.498 320 D N -1.453 119.045 120.400 0.164 0.000 2.746 320 D HA -0.055 4.629 4.640 0.074 0.000 0.241 320 D C -0.166 176.171 176.300 0.061 0.000 1.140 320 D CA 1.417 55.486 54.000 0.115 0.000 0.707 320 D CB -1.253 39.603 40.800 0.093 0.000 1.034 320 D HN 1.195 nan 8.370 nan 0.000 0.423 321 A N 1.484 124.334 122.820 0.050 0.000 2.401 321 A HA 0.646 5.010 4.320 0.074 0.000 0.310 321 A C -0.010 177.597 177.584 0.039 0.000 1.075 321 A CA -0.685 51.369 52.037 0.029 0.000 0.746 321 A CB 1.204 20.211 19.000 0.011 0.000 1.277 321 A HN 0.167 nan 8.150 nan 0.000 0.425 322 E N 1.144 121.366 120.200 0.037 0.000 1.941 322 E HA 0.400 4.794 4.350 0.074 0.000 0.275 322 E C -1.145 175.483 176.600 0.047 0.000 1.113 322 E CA -0.124 56.300 56.400 0.040 0.000 0.878 322 E CB 0.769 30.488 29.700 0.032 0.000 1.070 322 E HN 0.331 nan 8.360 nan 0.000 0.399 323 V N 4.329 124.272 119.914 0.048 0.000 2.409 323 V HA 0.276 4.441 4.120 0.074 0.000 0.290 323 V C -2.261 173.856 176.094 0.038 0.000 1.017 323 V CA -2.154 60.181 62.300 0.057 0.000 0.841 323 V CB 1.308 33.172 31.823 0.068 0.000 1.003 323 V HN 0.506 nan 8.190 nan 0.000 0.426 324 P HA 0.304 nan 4.420 nan 0.000 0.276 324 P C -0.637 176.659 177.300 -0.007 0.000 1.230 324 P CA -0.118 62.988 63.100 0.010 0.000 0.776 324 P CB 1.053 32.749 31.700 -0.007 0.000 0.888 325 V N 5.290 125.198 119.914 -0.010 0.000 2.266 325 V HA 0.158 4.323 4.120 0.074 0.000 0.271 325 V C -0.033 176.013 176.094 -0.080 0.000 1.032 325 V CA -0.574 61.684 62.300 -0.069 0.000 0.806 325 V CB 0.470 32.252 31.823 -0.068 0.000 1.052 325 V HN 0.392 nan 8.190 nan 0.000 0.449 326 L N 2.628 123.794 121.223 -0.095 0.000 2.421 326 L HA 0.391 4.775 4.340 0.074 0.000 0.263 326 L C 0.652 177.452 176.870 -0.116 0.000 1.122 326 L CA 0.288 55.109 54.840 -0.032 0.000 0.804 326 L CB 0.911 42.960 42.059 -0.017 0.000 1.150 326 L HN 0.642 nan 8.230 nan 0.000 0.457 327 W N -0.548 120.731 121.300 -0.036 0.000 2.871 327 W HA 0.190 4.895 4.660 0.075 0.000 0.267 327 W C 0.619 177.114 176.519 -0.040 0.000 1.180 327 W CA -0.115 57.208 57.345 -0.038 0.000 1.463 327 W CB 0.576 30.029 29.460 -0.013 0.000 0.966 327 W HN 0.424 nan 8.180 nan 0.000 0.605 328 N N 1.405 120.223 118.700 0.197 0.000 2.314 328 N HA 0.546 5.331 4.740 0.074 0.000 0.304 328 N C -0.933 174.596 175.510 0.032 0.000 1.073 328 N CA -0.451 52.655 53.050 0.093 0.000 0.822 328 N CB 2.441 40.974 38.487 0.078 0.000 1.280 328 N HN -0.144 nan 8.380 nan 0.000 0.489 329 I N -2.054 118.513 120.570 -0.005 0.000 2.722 329 I HA 0.504 4.719 4.170 0.074 0.000 0.295 329 I C -0.730 175.358 176.117 -0.048 0.000 1.161 329 I CA -0.965 60.315 61.300 -0.034 0.000 1.032 329 I CB 2.704 40.671 38.000 -0.056 0.000 1.244 329 I HN 0.219 nan 8.210 nan 0.000 0.421 330 R N 5.563 126.032 120.500 -0.052 0.000 2.349 330 R HA 0.755 5.139 4.340 0.074 0.000 0.299 330 R C -1.423 174.835 176.300 -0.070 0.000 1.027 330 R CA -0.572 55.491 56.100 -0.061 0.000 0.958 330 R CB 1.251 31.521 30.300 -0.049 0.000 1.047 330 R HN 0.786 nan 8.270 nan 0.000 0.468 331 I N 3.973 124.492 120.570 -0.085 0.000 2.512 331 I HA 0.221 4.436 4.170 0.074 0.000 0.287 331 I C -0.438 175.652 176.117 -0.045 0.000 1.069 331 I CA -0.775 60.481 61.300 -0.072 0.000 1.056 331 I CB 2.097 40.047 38.000 -0.085 0.000 1.229 331 I HN 0.453 nan 8.210 nan 0.000 0.429 332 K N 7.759 128.155 120.400 -0.007 0.000 2.312 332 K HA 0.350 4.715 4.320 0.074 0.000 0.287 332 K C -1.229 175.416 176.600 0.074 0.000 1.062 332 K CA -0.158 56.153 56.287 0.040 0.000 0.934 332 K CB 0.689 33.186 32.500 -0.005 0.000 1.027 332 K HN 0.639 nan 8.250 nan 0.000 0.478 333 Y N 1.226 121.410 120.300 -0.192 0.000 2.833 333 Y HA 0.623 5.218 4.550 0.075 0.000 0.319 333 Y C -0.857 174.780 175.900 -0.438 0.000 1.254 333 Y CA -1.418 56.499 58.100 -0.305 0.000 1.138 333 Y CB 1.593 39.919 38.460 -0.223 0.000 1.352 333 Y HN 0.396 nan 8.280 nan 0.000 0.546 334 N N 0.142 118.253 118.700 -0.983 0.000 2.745 334 N HA 0.485 5.270 4.740 0.074 0.000 0.256 334 N C -1.991 172.946 175.510 -0.955 0.000 1.268 334 N CA -0.579 51.775 53.050 -1.161 0.000 0.887 334 N CB 2.744 40.321 38.487 -1.517 0.000 1.575 334 N HN 0.678 nan 8.380 nan 0.000 0.496 335 L N 1.013 121.881 121.223 -0.591 0.000 2.333 335 L HA 0.607 4.992 4.340 0.074 0.000 0.263 335 L C -0.301 176.599 176.870 0.051 0.000 1.014 335 L CA -0.973 53.758 54.840 -0.181 0.000 0.820 335 L CB 1.897 43.892 42.059 -0.106 0.000 1.352 335 L HN 0.267 nan 8.230 nan 0.000 0.421 336 L N 0.830 122.181 121.223 0.213 0.000 2.371 336 L HA 0.219 4.604 4.340 0.074 0.000 0.272 336 L C 1.207 178.148 176.870 0.117 0.000 1.124 336 L CA -0.173 54.807 54.840 0.233 0.000 0.816 336 L CB 0.958 43.152 42.059 0.226 0.000 1.129 336 L HN 0.646 nan 8.230 nan 0.000 0.448 337 E N 1.334 121.591 120.200 0.095 0.000 2.077 337 E HA -0.094 4.301 4.350 0.074 0.000 0.193 337 E C 0.329 176.959 176.600 0.051 0.000 0.989 337 E CA 1.077 57.510 56.400 0.055 0.000 0.800 337 E CB 0.250 29.976 29.700 0.044 0.000 0.746 337 E HN 0.386 nan 8.360 nan 0.000 0.452 338 R N -0.183 120.353 120.500 0.061 0.000 2.939 338 R HA 0.300 4.684 4.340 0.074 0.000 0.254 338 R C -0.298 176.042 176.300 0.068 0.000 1.123 338 R CA -0.602 55.529 56.100 0.051 0.000 1.020 338 R CB 1.200 31.522 30.300 0.038 0.000 1.206 338 R HN -0.053 nan 8.270 nan 0.000 0.491 339 V N -0.503 119.446 119.914 0.058 0.000 2.219 339 V HA 0.216 4.381 4.120 0.074 0.000 0.267 339 V C 0.533 176.668 176.094 0.068 0.000 1.266 339 V CA -0.937 61.405 62.300 0.070 0.000 1.270 339 V CB 0.077 31.935 31.823 0.057 0.000 1.356 339 V HN 0.451 nan 8.190 nan 0.000 0.490 340 V N 1.807 121.768 119.914 0.079 0.000 2.486 340 V HA 0.661 4.825 4.120 0.074 0.000 0.290 340 V C 1.210 177.357 176.094 0.088 0.000 0.991 340 V CA 1.243 63.590 62.300 0.078 0.000 1.142 340 V CB -0.335 31.551 31.823 0.104 0.000 0.926 340 V HN 1.290 nan 8.190 nan 0.000 0.472 341 G N 2.639 111.478 108.800 0.066 0.000 3.511 341 G HA2 0.325 4.330 3.960 0.074 0.000 0.218 341 G HA3 0.325 4.330 3.960 0.074 0.000 0.218 341 G C 0.315 175.248 174.900 0.055 0.000 1.001 341 G CA 0.212 45.359 45.100 0.078 0.000 0.877 341 G HN 1.605 nan 8.290 nan 0.000 0.450 342 A N 0.397 123.240 122.820 0.039 0.000 2.295 342 A HA 0.780 5.144 4.320 0.074 0.000 0.318 342 A C 1.116 178.704 177.584 0.006 0.000 1.134 342 A CA 0.572 52.624 52.037 0.024 0.000 0.827 342 A CB 1.276 20.287 19.000 0.019 0.000 1.136 342 A HN 0.134 nan 8.150 nan 0.000 0.493 343 K N 0.248 120.647 120.400 -0.002 0.000 2.074 343 K HA -0.144 4.220 4.320 0.074 0.000 0.209 343 K C -0.038 176.553 176.600 -0.015 0.000 1.048 343 K CA 1.956 58.233 56.287 -0.017 0.000 0.926 343 K CB -0.222 32.269 32.500 -0.015 0.000 0.713 343 K HN 0.820 nan 8.250 nan 0.000 0.444 344 E N 0.711 120.907 120.200 -0.006 0.000 2.152 344 E HA 0.076 4.471 4.350 0.074 0.000 0.285 344 E C -0.330 176.270 176.600 0.001 0.000 1.043 344 E CA 0.022 56.419 56.400 -0.005 0.000 0.839 344 E CB 0.698 30.395 29.700 -0.003 0.000 1.069 344 E HN 0.008 nan 8.360 nan 0.000 0.399 345 M N 3.717 123.317 119.600 -0.001 0.000 3.731 345 M HA 0.065 4.590 4.480 0.074 0.000 0.176 345 M C -0.547 175.759 176.300 0.010 0.000 1.554 345 M CA -0.183 55.121 55.300 0.006 0.000 1.718 345 M CB -1.756 30.844 32.600 0.001 0.000 1.246 345 M HN 0.498 nan 8.290 nan 0.000 0.486 346 L N -0.217 121.012 121.223 0.011 0.000 2.499 346 L HA 0.213 4.598 4.340 0.074 0.000 0.273 346 L C 0.592 177.473 176.870 0.017 0.000 1.195 346 L CA 0.235 55.081 54.840 0.011 0.000 0.882 346 L CB -0.043 42.020 42.059 0.007 0.000 1.133 346 L HN 0.200 nan 8.230 nan 0.000 0.483 347 K N 2.599 123.008 120.400 0.015 0.000 2.489 347 K HA 0.160 4.525 4.320 0.074 0.000 0.278 347 K C -0.654 175.960 176.600 0.023 0.000 1.000 347 K CA -0.385 55.913 56.287 0.019 0.000 1.012 347 K CB 0.661 33.169 32.500 0.013 0.000 0.903 347 K HN 0.647 nan 8.250 nan 0.000 0.485 348 V N 5.444 125.378 119.914 0.032 0.000 2.470 348 V HA -0.028 4.136 4.120 0.074 0.000 0.276 348 V C 0.044 176.156 176.094 0.030 0.000 1.040 348 V CA -0.075 62.248 62.300 0.039 0.000 1.008 348 V CB 0.818 32.674 31.823 0.056 0.000 0.990 348 V HN 0.785 nan 8.190 nan 0.000 0.477 349 D N 6.575 126.991 120.400 0.028 0.000 2.341 349 D HA 0.288 4.973 4.640 0.074 0.000 0.245 349 D C -1.996 174.325 176.300 0.035 0.000 1.106 349 D CA -1.113 52.902 54.000 0.024 0.000 0.905 349 D CB 0.941 41.751 40.800 0.016 0.000 1.202 349 D HN 0.341 nan 8.370 nan 0.000 0.426 350 P HA -0.022 nan 4.420 nan 0.000 0.271 350 P C -0.055 177.283 177.300 0.064 0.000 1.212 350 P CA 0.184 63.314 63.100 0.049 0.000 0.788 350 P CB 0.552 32.273 31.700 0.035 0.000 0.865 351 I N 2.410 123.038 120.570 0.097 0.000 2.352 351 I HA 0.153 4.367 4.170 0.074 0.000 0.290 351 I C 0.884 177.020 176.117 0.032 0.000 1.036 351 I CA -0.392 60.950 61.300 0.070 0.000 1.336 351 I CB 0.452 38.494 38.000 0.069 0.000 1.407 351 I HN 0.135 nan 8.210 nan 0.000 0.497 352 R N 4.977 125.488 120.500 0.019 0.000 2.474 352 R HA 0.579 4.963 4.340 0.074 0.000 0.295 352 R C -0.284 176.015 176.300 -0.002 0.000 0.980 352 R CA -0.784 55.320 56.100 0.008 0.000 0.934 352 R CB 1.612 31.917 30.300 0.009 0.000 1.101 352 R HN 0.670 nan 8.270 nan 0.000 0.469 353 A N 2.011 124.826 122.820 -0.007 0.000 2.498 353 A HA 0.160 4.524 4.320 0.074 0.000 0.239 353 A C 0.143 177.725 177.584 -0.003 0.000 1.068 353 A CA 0.172 52.202 52.037 -0.011 0.000 0.766 353 A CB 0.009 19.001 19.000 -0.013 0.000 1.003 353 A HN 0.758 nan 8.150 nan 0.000 0.497 354 K N -0.729 119.670 120.400 -0.001 0.000 3.379 354 K HA -0.145 4.220 4.320 0.074 0.000 0.300 354 K C -0.048 176.561 176.600 0.015 0.000 1.302 354 K CA 1.374 57.665 56.287 0.007 0.000 0.877 354 K CB -1.378 31.125 32.500 0.005 0.000 1.343 354 K HN 0.901 nan 8.250 nan 0.000 0.488 355 E N 0.668 120.878 120.200 0.017 0.000 2.242 355 E HA 0.249 4.644 4.350 0.074 0.000 0.275 355 E C -0.758 175.875 176.600 0.055 0.000 1.002 355 E CA -0.461 55.956 56.400 0.030 0.000 0.841 355 E CB 1.163 30.878 29.700 0.026 0.000 1.109 355 E HN 0.061 nan 8.360 nan 0.000 0.394 356 T N 4.233 118.838 114.554 0.084 0.000 2.733 356 T HA 0.391 4.785 4.350 0.074 0.000 0.294 356 T C -0.342 174.509 174.700 0.252 0.000 0.956 356 T CA -0.348 61.842 62.100 0.149 0.000 0.987 356 T CB 0.120 69.093 68.868 0.176 0.000 0.920 356 T HN 0.296 nan 8.240 nan 0.000 0.470 357 L N 2.768 124.127 121.223 0.227 0.000 2.301 357 L HA 0.652 5.037 4.340 0.074 0.000 0.264 357 L C -0.125 176.835 176.870 0.149 0.000 1.016 357 L CA -1.178 53.841 54.840 0.298 0.000 0.821 357 L CB 2.151 44.307 42.059 0.161 0.000 1.346 357 L HN 0.485 nan 8.230 nan 0.000 0.429 358 M N 2.776 122.416 119.600 0.066 0.000 2.047 358 M HA 0.359 4.884 4.480 0.074 0.000 0.342 358 M C -1.554 174.681 176.300 -0.109 0.000 1.058 358 M CA -0.698 54.426 55.300 -0.292 0.000 0.991 358 M CB 0.546 32.693 32.600 -0.754 0.000 1.474 358 M HN 0.282 nan 8.290 nan 0.000 0.419 359 L N 3.574 124.738 121.223 -0.100 0.000 2.260 359 L HA 0.338 4.723 4.340 0.074 0.000 0.289 359 L C 0.163 176.986 176.870 -0.078 0.000 1.057 359 L CA 0.156 54.961 54.840 -0.059 0.000 0.811 359 L CB 0.826 42.852 42.059 -0.054 0.000 1.184 359 L HN 0.683 nan 8.230 nan 0.000 0.429 360 S N 3.842 119.512 115.700 -0.050 0.000 2.422 360 S HA 0.559 5.074 4.470 0.074 0.000 0.298 360 S C -0.344 174.240 174.600 -0.027 0.000 1.118 360 S CA -0.560 57.609 58.200 -0.052 0.000 1.083 360 S CB 0.373 63.551 63.200 -0.037 0.000 0.971 360 S HN 0.417 nan 8.310 nan 0.000 0.478 361 V N 3.051 122.948 119.914 -0.028 0.000 2.577 361 V HA 0.952 5.117 4.120 0.074 0.000 0.303 361 V C 0.657 176.787 176.094 0.060 0.000 1.042 361 V CA 0.191 62.492 62.300 0.002 0.000 0.872 361 V CB 0.426 32.231 31.823 -0.029 0.000 0.998 361 V HN 1.255 nan 8.190 nan 0.000 0.423 362 G N 4.951 113.825 108.800 0.124 0.000 2.550 362 G HA2 -0.254 3.750 3.960 0.074 0.000 0.277 362 G HA3 -0.254 3.750 3.960 0.074 0.000 0.277 362 G C 0.880 175.813 174.900 0.055 0.000 1.190 362 G CA 0.967 46.186 45.100 0.198 0.000 0.971 362 G HN 2.352 nan 8.290 nan 0.000 0.559 363 S N -0.382 115.321 115.700 0.005 0.000 2.605 363 S HA 0.501 5.016 4.470 0.074 0.000 0.217 363 S C 1.003 175.572 174.600 -0.053 0.000 0.958 363 S CA 1.051 59.227 58.200 -0.040 0.000 0.919 363 S CB -0.010 63.146 63.200 -0.073 0.000 0.780 363 S HN 2.099 nan 8.310 nan 0.000 0.507 364 S N 1.055 116.731 115.700 -0.040 0.000 2.578 364 S HA 0.596 5.110 4.470 0.074 0.000 0.283 364 S C -0.363 174.190 174.600 -0.079 0.000 1.195 364 S CA -0.443 57.716 58.200 -0.067 0.000 1.050 364 S CB 1.516 64.674 63.200 -0.069 0.000 1.012 364 S HN 0.225 nan 8.310 nan 0.000 0.511 365 T N 2.210 116.699 114.554 -0.107 0.000 2.824 365 T HA 0.715 5.110 4.350 0.074 0.000 0.282 365 T C -0.875 173.731 174.700 -0.157 0.000 0.993 365 T CA -0.287 61.733 62.100 -0.133 0.000 0.967 365 T CB 1.045 69.823 68.868 -0.150 0.000 0.960 365 T HN 0.896 nan 8.240 nan 0.000 0.441 366 T N 3.954 118.406 114.554 -0.170 0.000 2.841 366 T HA 0.627 5.022 4.350 0.074 0.000 0.296 366 T C -1.011 173.580 174.700 -0.181 0.000 1.166 366 T CA -0.822 61.179 62.100 -0.165 0.000 1.007 366 T CB 1.212 69.992 68.868 -0.146 0.000 1.253 366 T HN 0.534 nan 8.240 nan 0.000 0.511 367 L N 0.690 121.831 121.223 -0.137 0.000 2.334 367 L HA 0.846 5.231 4.340 0.074 0.000 0.276 367 L C 0.275 177.130 176.870 -0.025 0.000 1.014 367 L CA -0.680 54.099 54.840 -0.102 0.000 0.815 367 L CB 1.969 43.984 42.059 -0.073 0.000 1.268 367 L HN 0.969 nan 8.230 nan 0.000 0.428 368 G N 2.427 111.233 108.800 0.009 0.000 2.759 368 G HA2 0.453 4.458 3.960 0.074 0.000 0.297 368 G HA3 0.453 4.458 3.960 0.074 0.000 0.297 368 G C -1.672 173.257 174.900 0.047 0.000 1.434 368 G CA -0.533 44.584 45.100 0.030 0.000 0.980 368 G HN 0.630 nan 8.290 nan 0.000 0.531 369 I N 1.930 122.528 120.570 0.046 0.000 2.312 369 I HA 0.535 4.749 4.170 0.074 0.000 0.291 369 I C -0.035 176.092 176.117 0.018 0.000 1.031 369 I CA -0.740 60.584 61.300 0.041 0.000 1.293 369 I CB 1.056 39.079 38.000 0.040 0.000 1.403 369 I HN 0.217 nan 8.210 nan 0.000 0.484 370 V N 7.006 126.924 119.914 0.007 0.000 2.584 370 V HA -0.081 4.084 4.120 0.074 0.000 0.303 370 V C 1.601 177.683 176.094 -0.020 0.000 1.035 370 V CA 1.153 63.439 62.300 -0.022 0.000 1.172 370 V CB 0.429 32.232 31.823 -0.034 0.000 0.896 370 V HN 0.989 nan 8.190 nan 0.000 0.486 371 T N 0.294 114.831 114.554 -0.028 0.000 3.042 371 T HA 0.147 4.542 4.350 0.074 0.000 0.245 371 T C 0.776 175.457 174.700 -0.030 0.000 1.029 371 T CA 0.560 62.647 62.100 -0.021 0.000 1.120 371 T CB 0.433 69.292 68.868 -0.016 0.000 0.917 371 T HN 0.660 nan 8.240 nan 0.000 0.467 372 S N 0.210 115.881 115.700 -0.048 0.000 2.536 372 S HA 0.672 5.187 4.470 0.074 0.000 0.287 372 S C -1.582 172.970 174.600 -0.081 0.000 1.101 372 S CA -0.616 57.553 58.200 -0.052 0.000 0.950 372 S CB 2.035 65.207 63.200 -0.047 0.000 1.056 372 S HN 0.258 nan 8.310 nan 0.000 0.481 373 V N 4.996 124.872 119.914 -0.064 0.000 2.488 373 V HA 0.535 4.699 4.120 0.074 0.000 0.293 373 V C -0.336 175.741 176.094 -0.028 0.000 1.027 373 V CA -0.696 61.559 62.300 -0.074 0.000 0.862 373 V CB 1.357 33.153 31.823 -0.046 0.000 1.008 373 V HN 0.916 nan 8.190 nan 0.000 0.428 374 K N 2.121 122.513 120.400 -0.014 0.000 2.279 374 K HA 0.540 4.904 4.320 0.074 0.000 0.238 374 K C 0.867 177.533 176.600 0.111 0.000 1.084 374 K CA -1.011 55.296 56.287 0.032 0.000 0.885 374 K CB 2.009 34.518 32.500 0.015 0.000 1.319 374 K HN 0.344 nan 8.250 nan 0.000 0.494 375 K N 1.200 121.648 120.400 0.080 0.000 2.032 375 K HA -0.205 4.160 4.320 0.074 0.000 0.218 375 K C 0.018 176.697 176.600 0.131 0.000 1.054 375 K CA 2.429 58.759 56.287 0.071 0.000 0.941 375 K CB -0.082 32.428 32.500 0.016 0.000 0.720 375 K HN 0.717 nan 8.250 nan 0.000 0.449 376 D N -0.468 120.027 120.400 0.157 0.000 2.879 376 D HA 0.134 4.819 4.640 0.074 0.000 0.351 376 D C -0.992 175.495 176.300 0.312 0.000 1.239 376 D CA -0.201 53.928 54.000 0.214 0.000 0.771 376 D CB 0.604 41.376 40.800 -0.047 0.000 1.176 376 D HN 0.229 nan 8.370 nan 0.000 0.496 377 E N 1.392 121.749 120.200 0.262 0.000 2.451 377 E HA 0.351 4.746 4.350 0.074 0.000 0.295 377 E C -1.532 174.941 176.600 -0.212 0.000 0.966 377 E CA -0.696 55.703 56.400 -0.001 0.000 0.808 377 E CB 2.146 31.849 29.700 0.005 0.000 1.242 377 E HN 0.389 nan 8.360 nan 0.000 0.412 378 I N -0.063 120.314 120.570 -0.322 0.000 2.865 378 I HA 0.598 4.812 4.170 0.074 0.000 0.302 378 I C -0.942 175.062 176.117 -0.188 0.000 1.140 378 I CA -0.903 60.206 61.300 -0.319 0.000 1.021 378 I CB 2.327 40.028 38.000 -0.499 0.000 1.233 378 I HN 0.338 nan 8.210 nan 0.000 0.427 379 E N 4.030 124.152 120.200 -0.130 0.000 2.158 379 E HA 0.576 4.971 4.350 0.074 0.000 0.271 379 E C -1.254 175.307 176.600 -0.065 0.000 0.911 379 E CA -0.861 55.490 56.400 -0.081 0.000 0.767 379 E CB 2.984 32.651 29.700 -0.055 0.000 1.120 379 E HN 0.431 nan 8.360 nan 0.000 0.405 380 V N 2.571 122.456 119.914 -0.050 0.000 2.555 380 V HA 0.207 4.371 4.120 0.074 0.000 0.302 380 V C -0.047 176.051 176.094 0.007 0.000 1.038 380 V CA -0.773 61.511 62.300 -0.027 0.000 0.887 380 V CB 1.767 33.568 31.823 -0.036 0.000 0.991 380 V HN 0.678 nan 8.190 nan 0.000 0.434 381 E N 4.687 124.904 120.200 0.028 0.000 2.035 381 E HA 0.443 4.838 4.350 0.074 0.000 0.271 381 E C -1.036 175.617 176.600 0.089 0.000 0.953 381 E CA -0.517 55.925 56.400 0.070 0.000 0.777 381 E CB 0.798 30.531 29.700 0.056 0.000 1.104 381 E HN 0.606 nan 8.360 nan 0.000 0.408 382 L N 4.215 125.505 121.223 0.111 0.000 2.417 382 L HA 0.299 4.683 4.340 0.074 0.000 0.268 382 L C 1.738 178.710 176.870 0.169 0.000 1.158 382 L CA -0.413 54.471 54.840 0.075 0.000 0.819 382 L CB 0.700 42.743 42.059 -0.027 0.000 1.112 382 L HN 0.526 nan 8.230 nan 0.000 0.458 383 R N 0.859 121.418 120.500 0.098 0.000 2.189 383 R HA 0.062 4.446 4.340 0.074 0.000 0.218 383 R C 0.577 176.965 176.300 0.147 0.000 1.074 383 R CA 0.699 56.896 56.100 0.162 0.000 0.991 383 R CB 0.058 30.410 30.300 0.087 0.000 0.883 383 R HN 0.510 nan 8.270 nan 0.000 0.457 384 R N 0.646 121.077 120.500 -0.116 0.000 2.725 384 R HA 0.330 4.715 4.340 0.074 0.000 0.277 384 R C -2.841 173.018 176.300 -0.735 0.000 0.987 384 R CA -2.162 53.650 56.100 -0.480 0.000 0.901 384 R CB 2.200 32.282 30.300 -0.365 0.000 1.207 384 R HN -0.203 nan 8.270 nan 0.000 0.463 385 P HA 0.111 nan 4.420 nan 0.000 0.274 385 P C -1.124 175.818 177.300 -0.597 0.000 1.246 385 P CA -0.536 61.949 63.100 -1.024 0.000 0.795 385 P CB 0.815 31.726 31.700 -1.315 0.000 1.006 386 V N -2.513 117.172 119.914 -0.381 0.000 2.715 386 V HA 0.858 5.023 4.120 0.074 0.000 0.310 386 V C -0.397 175.598 176.094 -0.164 0.000 1.054 386 V CA -1.444 60.720 62.300 -0.228 0.000 0.928 386 V CB 1.425 33.155 31.823 -0.155 0.000 1.007 386 V HN 0.561 nan 8.190 nan 0.000 0.437 387 A N 3.442 126.224 122.820 -0.063 0.000 2.341 387 A HA 0.688 5.053 4.320 0.074 0.000 0.326 387 A C -0.194 177.466 177.584 0.125 0.000 1.402 387 A CA -0.503 51.543 52.037 0.015 0.000 0.957 387 A CB 0.184 19.206 19.000 0.036 0.000 1.151 387 A HN 1.243 nan 8.150 nan 0.000 0.533 388 V N 3.551 123.467 119.914 0.003 0.000 2.356 388 V HA 0.041 4.205 4.120 0.074 0.000 0.258 388 V C 0.829 176.888 176.094 -0.059 0.000 1.065 388 V CA -0.184 62.039 62.300 -0.128 0.000 0.935 388 V CB -0.768 30.945 31.823 -0.184 0.000 1.061 388 V HN 1.089 nan 8.190 nan 0.000 0.484 389 W N 3.227 124.503 121.300 -0.040 0.000 3.003 389 W HA 0.470 5.173 4.660 0.072 0.000 0.257 389 W C 0.432 176.937 176.519 -0.024 0.000 1.308 389 W CA -0.141 57.186 57.345 -0.030 0.000 1.529 389 W CB 0.012 29.456 29.460 -0.027 0.000 1.115 389 W HN 0.420 nan 8.180 nan 0.000 0.659 390 S N -0.057 115.287 115.700 -0.593 0.000 2.705 390 S HA 0.152 4.666 4.470 0.074 0.000 0.280 390 S C -0.342 174.056 174.600 -0.338 0.000 1.174 390 S CA -0.595 57.383 58.200 -0.370 0.000 0.823 390 S CB 1.337 64.315 63.200 -0.370 0.000 1.162 390 S HN 0.083 nan 8.310 nan 0.000 0.487 391 N N 0.548 119.123 118.700 -0.210 0.000 2.214 391 N HA 0.173 4.958 4.740 0.074 0.000 0.214 391 N C 0.411 175.828 175.510 -0.156 0.000 1.132 391 N CA 0.197 53.147 53.050 -0.166 0.000 0.856 391 N CB 0.070 38.498 38.487 -0.099 0.000 1.020 391 N HN 0.428 nan 8.380 nan 0.000 0.509 392 N N -0.102 118.485 118.700 -0.188 0.000 2.227 392 N HA 0.111 4.896 4.740 0.074 0.000 0.196 392 N C -0.550 174.860 175.510 -0.167 0.000 1.142 392 N CA -0.137 52.833 53.050 -0.134 0.000 0.887 392 N CB 0.161 38.600 38.487 -0.081 0.000 1.022 392 N HN -0.007 nan 8.380 nan 0.000 0.500 393 I N 3.074 123.454 120.570 -0.317 0.000 3.583 393 I HA -0.220 3.995 4.170 0.074 0.000 0.321 393 I C 0.875 176.899 176.117 -0.155 0.000 1.226 393 I CA 0.539 61.627 61.300 -0.354 0.000 1.603 393 I CB -1.704 35.941 38.000 -0.591 0.000 1.352 393 I HN 0.278 nan 8.210 nan 0.000 0.460 394 R N 4.933 125.394 120.500 -0.063 0.000 2.640 394 R HA 0.183 4.568 4.340 0.074 0.000 0.270 394 R C -0.071 176.233 176.300 0.007 0.000 1.024 394 R CA 0.471 56.571 56.100 -0.001 0.000 1.085 394 R CB 0.485 30.796 30.300 0.017 0.000 0.963 394 R HN 0.731 nan 8.270 nan 0.000 0.426 395 T N 3.114 117.695 114.554 0.044 0.000 2.916 395 T HA 0.559 4.954 4.350 0.074 0.000 0.298 395 T C -1.473 173.292 174.700 0.109 0.000 1.031 395 T CA -0.685 61.441 62.100 0.044 0.000 0.993 395 T CB 0.993 69.868 68.868 0.012 0.000 1.045 395 T HN 0.274 nan 8.240 nan 0.000 0.454 396 V N 5.953 125.920 119.914 0.089 0.000 2.555 396 V HA 0.592 4.756 4.120 0.074 0.000 0.302 396 V C -0.193 175.968 176.094 0.112 0.000 1.038 396 V CA -0.846 61.535 62.300 0.135 0.000 0.887 396 V CB 1.716 33.588 31.823 0.081 0.000 0.991 396 V HN 0.806 nan 8.190 nan 0.000 0.434 397 I N 3.250 123.915 120.570 0.159 0.000 2.339 397 I HA 0.468 4.682 4.170 0.074 0.000 0.290 397 I C 0.116 176.337 176.117 0.174 0.000 0.994 397 I CA 0.076 61.461 61.300 0.142 0.000 1.191 397 I CB 1.712 39.802 38.000 0.150 0.000 1.343 397 I HN 0.561 nan 8.210 nan 0.000 0.458 398 S N 6.224 122.038 115.700 0.190 0.000 2.578 398 S HA 0.669 5.183 4.470 0.074 0.000 0.301 398 S C -0.444 174.423 174.600 0.446 0.000 1.091 398 S CA -0.820 57.559 58.200 0.297 0.000 1.032 398 S CB 2.310 65.705 63.200 0.325 0.000 1.064 398 S HN 0.611 nan 8.310 nan 0.000 0.508 399 R N 0.753 121.481 120.500 0.380 0.000 2.744 399 R HA 0.320 4.704 4.340 0.074 0.000 0.279 399 R C -0.589 175.608 176.300 -0.173 0.000 0.977 399 R CA -0.563 55.648 56.100 0.184 0.000 0.906 399 R CB 1.113 31.462 30.300 0.082 0.000 1.197 399 R HN 0.721 nan 8.270 nan 0.000 0.463 400 Q N 4.158 123.484 119.800 -0.790 0.000 2.380 400 Q HA 0.066 4.451 4.340 0.074 0.000 0.254 400 Q C 0.900 176.622 176.000 -0.464 0.000 0.927 400 Q CA -0.016 55.153 55.803 -1.057 0.000 0.950 400 Q CB -0.219 27.654 28.738 -1.442 0.000 1.206 400 Q HN 0.772 nan 8.270 nan 0.000 0.414 401 I N 0.517 120.939 120.570 -0.245 0.000 2.322 401 I HA -0.383 3.831 4.170 0.074 0.000 0.235 401 I C 0.804 176.844 176.117 -0.129 0.000 0.967 401 I CA 1.892 63.112 61.300 -0.133 0.000 1.260 401 I CB -0.145 37.821 38.000 -0.057 0.000 0.968 401 I HN 0.447 nan 8.210 nan 0.000 0.398 402 A N -0.497 122.248 122.820 -0.125 0.000 3.300 402 A HA 0.527 4.891 4.320 0.074 0.000 0.300 402 A C 0.585 178.115 177.584 -0.089 0.000 1.099 402 A CA 0.313 52.294 52.037 -0.093 0.000 0.846 402 A CB 0.493 19.464 19.000 -0.049 0.000 1.255 402 A HN 0.771 nan 8.150 nan 0.000 0.519 403 G N 1.110 109.831 108.800 -0.133 0.000 2.640 403 G HA2 -0.291 3.714 3.960 0.074 0.000 0.226 403 G HA3 -0.291 3.714 3.960 0.074 0.000 0.226 403 G C 0.428 175.272 174.900 -0.093 0.000 1.222 403 G CA 0.651 45.695 45.100 -0.094 0.000 0.729 403 G HN 0.886 nan 8.290 nan 0.000 0.516 404 R N -0.507 119.953 120.500 -0.067 0.000 2.486 404 R HA 0.585 4.969 4.340 0.074 0.000 0.286 404 R C -0.846 175.424 176.300 -0.049 0.000 0.999 404 R CA -0.687 55.422 56.100 0.014 0.000 0.993 404 R CB 0.771 31.114 30.300 0.072 0.000 1.084 404 R HN 0.254 nan 8.270 nan 0.000 0.487 405 W N 2.417 123.743 121.300 0.043 0.000 2.335 405 W HA 0.307 5.011 4.660 0.073 0.000 0.306 405 W C 0.157 176.705 176.519 0.049 0.000 1.216 405 W CA -0.232 57.137 57.345 0.041 0.000 1.237 405 W CB 0.822 30.302 29.460 0.034 0.000 1.243 405 W HN 0.073 nan 8.180 nan 0.000 0.493 406 R N 4.023 124.662 120.500 0.230 0.000 2.562 406 R HA 0.365 4.749 4.340 0.074 0.000 0.298 406 R C -0.306 176.111 176.300 0.195 0.000 0.961 406 R CA -1.384 54.823 56.100 0.178 0.000 0.881 406 R CB 1.781 32.141 30.300 0.100 0.000 1.159 406 R HN 0.618 nan 8.270 nan 0.000 0.450 407 M N 5.267 124.969 119.600 0.171 0.000 2.292 407 M HA 0.124 4.648 4.480 0.074 0.000 0.342 407 M C 0.607 177.004 176.300 0.163 0.000 1.538 407 M CA 0.444 55.843 55.300 0.164 0.000 1.163 407 M CB 0.078 32.758 32.600 0.133 0.000 1.823 407 M HN 0.752 nan 8.290 nan 0.000 0.462 408 I N 1.817 122.493 120.570 0.177 0.000 4.082 408 I HA 0.642 4.856 4.170 0.074 0.000 0.337 408 I C 0.472 176.715 176.117 0.211 0.000 1.352 408 I CA -0.224 61.177 61.300 0.169 0.000 1.097 408 I CB 0.145 38.227 38.000 0.137 0.000 1.048 408 I HN 0.711 nan 8.210 nan 0.000 0.393 409 G N 0.807 109.773 108.800 0.278 0.000 2.320 409 G HA2 0.389 4.394 3.960 0.074 0.000 0.296 409 G HA3 0.389 4.394 3.960 0.074 0.000 0.296 409 G C -2.226 172.968 174.900 0.490 0.000 1.306 409 G CA -0.398 44.932 45.100 0.382 0.000 0.836 409 G HN 0.491 nan 8.290 nan 0.000 0.517 410 W N -1.378 119.946 121.300 0.041 0.000 3.179 410 W HA 0.911 5.618 4.660 0.078 0.000 0.372 410 W C 0.258 176.811 176.519 0.057 0.000 1.137 410 W CA -0.780 56.583 57.345 0.030 0.000 1.100 410 W CB 1.067 30.517 29.460 -0.017 0.000 1.503 410 W HN 1.763 nan 8.180 nan 0.000 0.601 411 G N -0.336 108.543 108.800 0.131 0.000 2.325 411 G HA2 0.478 4.482 3.960 0.074 0.000 0.295 411 G HA3 0.478 4.482 3.960 0.074 0.000 0.295 411 G C -2.540 172.395 174.900 0.059 0.000 1.274 411 G CA -1.119 43.973 45.100 -0.012 0.000 0.857 411 G HN 0.765 nan 8.290 nan 0.000 0.499 412 L N -0.071 121.155 121.223 0.006 0.000 2.401 412 L HA 0.649 5.034 4.340 0.074 0.000 0.266 412 L C -0.256 176.585 176.870 -0.047 0.000 0.991 412 L CA -1.162 53.668 54.840 -0.017 0.000 0.818 412 L CB 2.403 44.450 42.059 -0.020 0.000 1.321 412 L HN 0.369 nan 8.230 nan 0.000 0.413 413 V N 2.054 121.919 119.914 -0.082 0.000 2.406 413 V HA 0.247 4.412 4.120 0.074 0.000 0.272 413 V C 0.059 176.090 176.094 -0.105 0.000 1.043 413 V CA -0.473 61.766 62.300 -0.102 0.000 0.915 413 V CB 1.110 32.846 31.823 -0.145 0.000 0.988 413 V HN 0.692 nan 8.190 nan 0.000 0.466 414 E N 5.533 125.684 120.200 -0.082 0.000 2.214 414 E HA 0.753 5.147 4.350 0.074 0.000 0.274 414 E C -0.839 175.718 176.600 -0.070 0.000 0.977 414 E CA -0.535 55.821 56.400 -0.073 0.000 0.827 414 E CB 2.432 32.101 29.700 -0.052 0.000 1.130 414 E HN 0.561 nan 8.360 nan 0.000 0.394 415 I N 0.000 120.530 120.570 -0.066 0.000 2.984 415 I HA 0.000 4.215 4.170 0.074 0.000 0.288 415 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 415 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 415 I HN 0.000 nan 8.210 nan 0.000 0.494