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 1hys_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScSASQDIS SYLNWYQQKP EGTVKLLIYY DATA SEQUENCE TSSLHSGVPS AFSGSGSGTD YSLTISNLEP EDFATYYcQQ YSKFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVAWAI DATA SEQUENCE DGSAAANGVL NSWTDQDSKD STYSMSSTLT LTADAYEAAN SYTcAATHKT DATA SEQUENCE STSPIVKSFN ANEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.024 54.000 0.041 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 I N 1.040 121.634 120.570 0.039 0.000 2.598 2 I HA 0.044 4.213 4.170 -0.000 0.000 0.284 2 I C 0.929 177.068 176.117 0.037 0.000 1.140 2 I CA 0.280 61.603 61.300 0.038 0.000 1.420 2 I CB 0.342 38.364 38.000 0.035 0.000 1.387 2 I HN 0.214 nan 8.210 nan 0.000 0.553 3 Q N 5.995 125.819 119.800 0.040 0.000 2.279 3 Q HA 0.346 4.686 4.340 -0.000 0.000 0.256 3 Q C -0.891 175.138 176.000 0.050 0.000 0.937 3 Q CA -0.443 55.388 55.803 0.047 0.000 0.933 3 Q CB 1.053 29.818 28.738 0.046 0.000 1.189 3 Q HN 0.428 nan 8.270 nan 0.000 0.417 4 M N 2.889 122.523 119.600 0.058 0.000 2.180 4 M HA 0.379 4.859 4.480 -0.000 0.000 0.350 4 M C -0.916 175.431 176.300 0.079 0.000 1.125 4 M CA -0.235 55.103 55.300 0.062 0.000 1.031 4 M CB 1.365 33.998 32.600 0.055 0.000 1.623 4 M HN 0.551 nan 8.290 nan 0.000 0.451 5 T N 3.294 117.895 114.554 0.079 0.000 2.841 5 T HA 0.420 4.770 4.350 -0.000 0.000 0.285 5 T C -0.233 174.525 174.700 0.097 0.000 0.991 5 T CA -0.629 61.520 62.100 0.082 0.000 0.966 5 T CB 1.480 70.387 68.868 0.065 0.000 0.962 5 T HN 0.476 nan 8.240 nan 0.000 0.438 6 Q N 2.291 122.151 119.800 0.100 0.000 2.509 6 Q HA 0.204 4.544 4.340 -0.000 0.000 0.236 6 Q C 1.480 177.527 176.000 0.078 0.000 1.073 6 Q CA -0.420 55.450 55.803 0.112 0.000 0.867 6 Q CB 0.843 29.653 28.738 0.120 0.000 1.181 6 Q HN 0.971 nan 8.270 nan 0.000 0.526 7 T N -1.911 112.685 114.554 0.070 0.000 2.624 7 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 7 T C 1.029 175.753 174.700 0.040 0.000 1.041 7 T CA 1.420 63.549 62.100 0.048 0.000 1.159 7 T CB -0.556 68.336 68.868 0.040 0.000 0.863 7 T HN 0.462 nan 8.240 nan 0.000 0.434 8 T N 1.819 116.397 114.554 0.040 0.000 2.752 8 T HA 0.446 4.796 4.350 -0.000 0.000 0.295 8 T C 1.096 175.819 174.700 0.038 0.000 0.923 8 T CA -0.127 61.991 62.100 0.031 0.000 1.112 8 T CB 1.491 70.374 68.868 0.024 0.000 0.884 8 T HN 0.267 nan 8.240 nan 0.000 0.525 9 S N 2.733 118.452 115.700 0.033 0.000 2.348 9 S HA 0.052 4.521 4.470 -0.000 0.000 0.219 9 S C 0.679 175.308 174.600 0.048 0.000 1.033 9 S CA 0.163 58.385 58.200 0.037 0.000 0.974 9 S CB 0.100 63.319 63.200 0.031 0.000 0.868 9 S HN 0.757 nan 8.310 nan 0.000 0.459 10 S N 1.443 117.172 115.700 0.048 0.000 2.733 10 S HA 0.595 5.064 4.470 -0.000 0.000 0.294 10 S C -0.933 173.707 174.600 0.066 0.000 1.149 10 S CA -0.868 57.376 58.200 0.072 0.000 1.034 10 S CB 1.691 64.932 63.200 0.068 0.000 1.015 10 S HN 0.508 nan 8.310 nan 0.000 0.486 11 L N 0.934 122.211 121.223 0.089 0.000 2.334 11 L HA 0.895 5.235 4.340 -0.000 0.000 0.272 11 L C -0.276 176.671 176.870 0.129 0.000 1.020 11 L CA -0.122 54.766 54.840 0.079 0.000 0.812 11 L CB 1.832 43.922 42.059 0.050 0.000 1.264 11 L HN 0.459 nan 8.230 nan 0.000 0.439 12 S N 1.672 117.444 115.700 0.120 0.000 2.541 12 S HA 0.943 5.413 4.470 -0.000 0.000 0.283 12 S C -0.206 174.508 174.600 0.189 0.000 1.196 12 S CA 0.138 58.444 58.200 0.177 0.000 1.062 12 S CB 1.277 64.568 63.200 0.150 0.000 1.009 12 S HN 1.127 nan 8.310 nan 0.000 0.502 13 A N 2.114 125.106 122.820 0.286 0.000 2.594 13 A HA 0.913 5.233 4.320 -0.000 0.000 0.307 13 A C -1.445 176.343 177.584 0.339 0.000 1.203 13 A CA -0.798 51.397 52.037 0.264 0.000 0.644 13 A CB 0.894 19.993 19.000 0.165 0.000 1.349 13 A HN 0.968 nan 8.150 nan 0.000 0.510 14 S N -0.854 115.021 115.700 0.292 0.000 2.537 14 S HA 0.544 5.014 4.470 -0.000 0.000 0.271 14 S C -1.325 173.407 174.600 0.220 0.000 1.148 14 S CA -0.854 57.514 58.200 0.279 0.000 0.868 14 S CB 0.799 64.079 63.200 0.133 0.000 1.115 14 S HN 0.979 nan 8.310 nan 0.000 0.461 15 L N 2.721 124.090 121.223 0.244 0.000 2.771 15 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 15 L C 1.586 178.488 176.870 0.054 0.000 1.175 15 L CA 2.179 57.107 54.840 0.147 0.000 0.973 15 L CB -1.418 40.716 42.059 0.125 0.000 1.286 15 L HN 1.307 nan 8.230 nan 0.000 0.481 16 G N 1.332 110.133 108.800 0.001 0.000 2.376 16 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.208 16 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.208 16 G C 0.276 175.150 174.900 -0.042 0.000 1.032 16 G CA -0.094 44.992 45.100 -0.023 0.000 0.641 16 G HN 0.569 nan 8.290 nan 0.000 0.503 17 D N 0.392 120.775 120.400 -0.029 0.000 2.307 17 D HA 0.393 5.032 4.640 -0.000 0.000 0.234 17 D C 0.901 177.149 176.300 -0.086 0.000 1.308 17 D CA 0.457 54.433 54.000 -0.040 0.000 0.886 17 D CB 0.279 41.072 40.800 -0.012 0.000 1.202 17 D HN 0.556 nan 8.370 nan 0.000 0.479 18 R N 0.279 120.730 120.500 -0.081 0.000 2.310 18 R HA 0.483 4.823 4.340 -0.000 0.000 0.324 18 R C -1.706 174.524 176.300 -0.117 0.000 0.955 18 R CA -0.627 55.408 56.100 -0.108 0.000 0.830 18 R CB 0.634 30.883 30.300 -0.086 0.000 1.154 18 R HN 0.153 nan 8.270 nan 0.000 0.458 19 V N 3.671 123.488 119.914 -0.162 0.000 2.435 19 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 19 V C -0.241 175.740 176.094 -0.188 0.000 1.030 19 V CA -0.531 61.667 62.300 -0.169 0.000 0.881 19 V CB 1.931 33.627 31.823 -0.211 0.000 0.983 19 V HN 0.814 nan 8.190 nan 0.000 0.445 20 T N 5.908 120.365 114.554 -0.162 0.000 2.928 20 T HA 0.625 4.975 4.350 -0.000 0.000 0.296 20 T C -0.559 174.043 174.700 -0.163 0.000 1.000 20 T CA -0.194 61.802 62.100 -0.173 0.000 0.989 20 T CB 1.038 69.834 68.868 -0.120 0.000 1.005 20 T HN 0.400 nan 8.240 nan 0.000 0.442 21 I N 3.044 123.475 120.570 -0.231 0.000 2.404 21 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 21 I C 0.588 176.661 176.117 -0.073 0.000 0.992 21 I CA -0.872 60.330 61.300 -0.164 0.000 1.149 21 I CB 1.940 39.802 38.000 -0.231 0.000 1.315 21 I HN 0.625 nan 8.210 nan 0.000 0.446 22 S N 4.853 120.572 115.700 0.032 0.000 2.541 22 S HA 0.535 5.005 4.470 -0.000 0.000 0.283 22 S C -0.631 174.097 174.600 0.213 0.000 1.196 22 S CA -0.646 57.619 58.200 0.109 0.000 1.062 22 S CB 1.653 64.890 63.200 0.062 0.000 1.009 22 S HN 0.760 nan 8.310 nan 0.000 0.502 23 c N 3.060 121.834 118.600 0.291 0.000 2.446 23 c HA 0.787 5.357 4.570 -0.000 0.000 0.329 23 c C -0.188 174.020 174.090 0.196 0.000 1.166 23 c CA -0.268 56.233 56.329 0.286 0.000 1.341 23 c CB 0.609 43.360 42.510 0.401 0.000 1.970 23 c HN 1.012 nan 8.230 nan 0.000 0.452 24 S N 3.791 119.566 115.700 0.126 0.000 2.503 24 S HA 0.867 5.337 4.470 -0.000 0.000 0.301 24 S C -0.191 174.456 174.600 0.078 0.000 1.087 24 S CA -0.056 58.192 58.200 0.080 0.000 1.042 24 S CB 1.407 64.635 63.200 0.046 0.000 1.043 24 S HN 1.440 nan 8.310 nan 0.000 0.489 25 A N 2.829 125.691 122.820 0.069 0.000 2.325 25 A HA 0.640 4.960 4.320 -0.000 0.000 0.333 25 A C 1.080 178.689 177.584 0.042 0.000 1.155 25 A CA -0.495 51.582 52.037 0.067 0.000 0.814 25 A CB 1.035 20.095 19.000 0.101 0.000 1.206 25 A HN 0.848 nan 8.150 nan 0.000 0.482 26 S N -0.299 115.426 115.700 0.041 0.000 2.419 26 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 26 S C 0.834 175.451 174.600 0.029 0.000 1.016 26 S CA 1.734 59.954 58.200 0.034 0.000 0.974 26 S CB -0.291 62.931 63.200 0.035 0.000 0.786 26 S HN 0.825 nan 8.310 nan 0.000 0.492 27 Q N -0.105 119.716 119.800 0.035 0.000 2.590 27 Q HA 0.285 4.625 4.340 -0.000 0.000 0.295 27 Q C -1.599 174.425 176.000 0.040 0.000 0.973 27 Q CA -0.894 54.928 55.803 0.032 0.000 0.768 27 Q CB 0.375 29.135 28.738 0.035 0.000 1.479 27 Q HN 0.035 nan 8.270 nan 0.000 0.419 28 D N 1.515 121.935 120.400 0.034 0.000 2.583 28 D HA -0.009 4.631 4.640 -0.000 0.000 0.232 28 D C 0.540 176.886 176.300 0.077 0.000 1.128 28 D CA 0.408 54.433 54.000 0.041 0.000 0.859 28 D CB 0.492 41.309 40.800 0.030 0.000 1.169 28 D HN 0.593 nan 8.370 nan 0.000 0.481 29 I N -0.307 120.331 120.570 0.113 0.000 3.947 29 I HA 0.127 4.297 4.170 -0.000 0.000 0.327 29 I C 0.120 176.280 176.117 0.072 0.000 1.519 29 I CA -0.654 60.716 61.300 0.117 0.000 1.122 29 I CB -0.048 38.004 38.000 0.086 0.000 1.146 29 I HN 0.124 nan 8.210 nan 0.000 0.442 30 S N 2.374 118.092 115.700 0.030 0.000 3.410 30 S HA -0.274 4.196 4.470 -0.000 0.000 0.369 30 S C 1.008 175.325 174.600 -0.472 0.000 0.961 30 S CA 1.154 59.267 58.200 -0.145 0.000 1.248 30 S CB -2.000 61.151 63.200 -0.082 0.000 0.914 30 S HN 1.434 nan 8.310 nan 0.000 0.497 31 S N -2.651 112.939 115.700 -0.182 0.000 3.358 31 S HA -0.308 4.161 4.470 -0.000 0.000 0.309 31 S C -0.055 174.292 174.600 -0.422 0.000 1.247 31 S CA 1.343 59.378 58.200 -0.275 0.000 0.961 31 S CB -2.524 60.490 63.200 -0.310 0.000 1.074 31 S HN 0.787 nan 8.310 nan 0.000 0.625 32 Y N 0.924 121.031 120.300 -0.322 0.000 2.570 32 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 32 Y C 0.445 175.872 175.900 -0.788 0.000 1.284 32 Y CA -0.650 56.939 58.100 -0.851 0.000 1.761 32 Y CB 0.250 38.076 38.460 -1.056 0.000 1.724 32 Y HN 0.491 nan 8.280 nan 0.000 0.455 33 L N 2.524 123.507 121.223 -0.400 0.000 2.445 33 L HA 0.566 4.906 4.340 -0.000 0.000 0.262 33 L C -1.493 175.199 176.870 -0.296 0.000 0.974 33 L CA -0.547 54.029 54.840 -0.440 0.000 0.822 33 L CB 1.797 43.346 42.059 -0.850 0.000 1.339 33 L HN 0.282 nan 8.230 nan 0.000 0.409 34 N N 2.531 120.967 118.700 -0.439 0.000 2.240 34 N HA 0.455 5.194 4.740 -0.000 0.000 0.302 34 N C -1.965 173.061 175.510 -0.807 0.000 1.106 34 N CA -0.271 52.464 53.050 -0.525 0.000 0.778 34 N CB 1.745 39.893 38.487 -0.566 0.000 1.431 34 N HN 0.485 nan 8.380 nan 0.000 0.479 35 W N 1.327 122.364 121.300 -0.439 0.000 2.376 35 W HA 0.414 5.074 4.660 -0.000 0.000 0.312 35 W C -0.645 175.668 176.519 -0.344 0.000 1.060 35 W CA -0.548 56.633 57.345 -0.274 0.000 1.221 35 W CB 0.742 30.125 29.460 -0.129 0.000 1.281 35 W HN 0.359 nan 8.180 nan 0.000 0.456 36 Y N 1.984 122.500 120.300 0.360 0.000 2.352 36 Y HA 0.316 4.866 4.550 -0.000 0.000 0.339 36 Y C 0.213 176.244 175.900 0.219 0.000 0.992 36 Y CA -1.349 56.886 58.100 0.224 0.000 1.100 36 Y CB 1.592 40.146 38.460 0.157 0.000 1.192 36 Y HN 0.343 nan 8.280 nan 0.000 0.458 37 Q N 3.171 123.080 119.800 0.182 0.000 2.282 37 Q HA 0.429 4.769 4.340 -0.000 0.000 0.260 37 Q C -1.362 174.589 176.000 -0.081 0.000 0.964 37 Q CA -0.893 54.807 55.803 -0.170 0.000 0.880 37 Q CB 1.670 30.249 28.738 -0.264 0.000 1.286 37 Q HN 0.781 nan 8.270 nan 0.000 0.445 38 Q N 3.359 123.088 119.800 -0.119 0.000 2.397 38 Q HA 0.302 4.642 4.340 -0.000 0.000 0.260 38 Q C -1.262 174.721 176.000 -0.028 0.000 1.002 38 Q CA -0.655 55.129 55.803 -0.032 0.000 0.716 38 Q CB 1.193 29.944 28.738 0.021 0.000 1.258 38 Q HN 0.558 nan 8.270 nan 0.000 0.477 39 K N 3.274 123.662 120.400 -0.018 0.000 2.339 39 K HA -0.025 4.295 4.320 -0.000 0.000 0.260 39 K C -1.798 174.821 176.600 0.032 0.000 0.989 39 K CA -0.527 55.770 56.287 0.017 0.000 0.888 39 K CB 0.234 32.750 32.500 0.026 0.000 0.983 39 K HN 0.400 nan 8.250 nan 0.000 0.515 40 P HA -0.095 nan 4.420 nan 0.000 0.221 40 P C 0.093 177.408 177.300 0.026 0.000 1.150 40 P CA 1.065 64.191 63.100 0.044 0.000 0.800 40 P CB 0.295 32.020 31.700 0.042 0.000 0.787 41 E N -0.985 119.226 120.200 0.018 0.000 2.077 41 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 41 E C 1.378 177.978 176.600 -0.001 0.000 0.989 41 E CA 1.488 57.893 56.400 0.007 0.000 0.800 41 E CB -0.687 29.017 29.700 0.007 0.000 0.746 41 E HN 0.196 nan 8.360 nan 0.000 0.452 42 G N 0.467 109.264 108.800 -0.006 0.000 2.189 42 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.113 42 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.113 42 G C -0.042 174.832 174.900 -0.043 0.000 1.038 42 G CA -0.095 44.990 45.100 -0.025 0.000 0.704 42 G HN 0.324 nan 8.290 nan 0.000 0.490 43 T N -2.078 112.455 114.554 -0.034 0.000 2.856 43 T HA 0.721 5.071 4.350 -0.000 0.000 0.283 43 T C -0.393 174.279 174.700 -0.047 0.000 1.008 43 T CA -0.860 61.217 62.100 -0.038 0.000 0.997 43 T CB 2.906 71.766 68.868 -0.013 0.000 0.992 43 T HN 0.831 nan 8.240 nan 0.000 0.454 44 V N 3.010 122.885 119.914 -0.066 0.000 2.313 44 V HA 0.565 4.685 4.120 -0.000 0.000 0.278 44 V C 0.090 176.187 176.094 0.004 0.000 1.017 44 V CA -0.837 61.425 62.300 -0.065 0.000 0.823 44 V CB 0.826 32.547 31.823 -0.170 0.000 1.010 44 V HN 0.925 nan 8.190 nan 0.000 0.443 45 K N 4.058 124.491 120.400 0.056 0.000 2.098 45 K HA 0.593 4.913 4.320 -0.000 0.000 0.258 45 K C -0.846 175.869 176.600 0.193 0.000 0.973 45 K CA -0.800 55.557 56.287 0.116 0.000 0.898 45 K CB 1.510 34.075 32.500 0.108 0.000 1.057 45 K HN 0.488 nan 8.250 nan 0.000 0.447 46 L N 5.079 126.427 121.223 0.209 0.000 2.331 46 L HA 0.237 4.577 4.340 -0.000 0.000 0.278 46 L C 0.118 177.054 176.870 0.109 0.000 1.106 46 L CA 0.453 55.371 54.840 0.131 0.000 0.824 46 L CB 0.378 42.283 42.059 -0.257 0.000 1.142 46 L HN 0.870 nan 8.230 nan 0.000 0.443 47 L N 5.245 126.480 121.223 0.019 0.000 2.265 47 L HA 0.355 4.695 4.340 -0.000 0.000 0.195 47 L C 0.118 177.015 176.870 0.044 0.000 1.083 47 L CA 0.367 55.197 54.840 -0.017 0.000 0.798 47 L CB 0.384 42.380 42.059 -0.105 0.000 0.989 47 L HN 0.707 nan 8.230 nan 0.000 0.472 48 I N -3.234 117.351 120.570 0.025 0.000 2.842 48 I HA 0.269 4.439 4.170 -0.000 0.000 0.297 48 I C -1.536 174.582 176.117 0.003 0.000 1.380 48 I CA -1.033 60.287 61.300 0.034 0.000 1.018 48 I CB 1.951 39.977 38.000 0.043 0.000 1.311 48 I HN 0.001 nan 8.210 nan 0.000 0.439 49 Y N 3.426 123.728 120.300 0.003 0.000 2.429 49 Y HA 0.710 5.260 4.550 -0.000 0.000 0.342 49 Y C 0.004 176.016 175.900 0.186 0.000 1.004 49 Y CA -1.230 56.880 58.100 0.018 0.000 1.075 49 Y CB 0.859 39.305 38.460 -0.023 0.000 1.214 49 Y HN 0.702 nan 8.280 nan 0.000 0.455 50 Y N 1.714 122.053 120.300 0.066 0.000 4.716 50 Y HA -0.314 4.236 4.550 -0.000 0.000 0.245 50 Y C 0.878 176.704 175.900 -0.125 0.000 1.061 50 Y CA 0.795 58.891 58.100 -0.006 0.000 2.094 50 Y CB -2.054 36.423 38.460 0.028 0.000 1.598 50 Y HN 1.080 nan 8.280 nan 0.000 0.687 51 T N -1.906 112.630 114.554 -0.030 0.000 4.242 51 T HA -0.233 4.117 4.350 -0.000 0.000 0.327 51 T C 0.896 175.601 174.700 0.008 0.000 0.837 51 T CA 2.035 64.112 62.100 -0.037 0.000 1.949 51 T CB -1.968 66.764 68.868 -0.226 0.000 1.943 51 T HN 1.321 nan 8.240 nan 0.000 0.863 52 S N -3.600 112.070 115.700 -0.050 0.000 2.302 52 S HA 0.299 4.769 4.470 -0.000 0.000 0.258 52 S C 0.338 174.864 174.600 -0.124 0.000 0.957 52 S CA 0.081 58.232 58.200 -0.080 0.000 1.330 52 S CB 0.493 63.608 63.200 -0.143 0.000 0.982 52 S HN 0.314 nan 8.310 nan 0.000 0.459 53 S N 3.168 118.724 115.700 -0.241 0.000 2.523 53 S HA 0.552 5.022 4.470 -0.000 0.000 0.275 53 S C -0.301 174.022 174.600 -0.462 0.000 1.281 53 S CA -0.482 57.466 58.200 -0.420 0.000 1.050 53 S CB 0.330 63.080 63.200 -0.749 0.000 0.937 53 S HN 0.367 nan 8.310 nan 0.000 0.492 54 L N 4.461 125.575 121.223 -0.181 0.000 2.367 54 L HA 0.214 4.554 4.340 -0.000 0.000 0.275 54 L C 0.947 177.920 176.870 0.173 0.000 1.129 54 L CA 0.221 55.063 54.840 0.003 0.000 0.839 54 L CB 0.441 42.534 42.059 0.057 0.000 1.133 54 L HN 0.780 nan 8.230 nan 0.000 0.453 55 H N 1.757 120.918 119.070 0.151 0.000 2.671 55 H HA 0.054 4.610 4.556 -0.000 0.000 0.372 55 H C 0.057 175.492 175.328 0.179 0.000 1.227 55 H CA -0.356 55.861 56.048 0.282 0.000 1.426 55 H CB 1.294 31.181 29.762 0.209 0.000 1.480 55 H HN 0.650 nan 8.280 nan 0.000 0.611 56 S N 0.251 115.816 115.700 -0.224 0.000 2.600 56 S HA 0.290 4.760 4.470 -0.000 0.000 0.265 56 S C 1.200 175.688 174.600 -0.186 0.000 1.325 56 S CA 0.481 58.586 58.200 -0.159 0.000 1.002 56 S CB 0.282 63.398 63.200 -0.140 0.000 0.921 56 S HN 0.985 nan 8.310 nan 0.000 0.554 57 G N 1.350 110.111 108.800 -0.066 0.000 3.163 57 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.227 57 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.227 57 G C 0.371 175.292 174.900 0.034 0.000 1.300 57 G CA 0.330 45.415 45.100 -0.024 0.000 0.867 57 G HN 1.191 nan 8.290 nan 0.000 0.533 58 V N 4.341 124.289 119.914 0.056 0.000 2.752 58 V HA 0.240 4.360 4.120 -0.000 0.000 0.306 58 V C -0.704 175.483 176.094 0.154 0.000 1.099 58 V CA 0.259 62.645 62.300 0.144 0.000 1.240 58 V CB 0.517 32.443 31.823 0.171 0.000 0.887 58 V HN 0.464 nan 8.190 nan 0.000 0.499 59 P HA 0.164 nan 4.420 nan 0.000 0.273 59 P C 0.767 178.143 177.300 0.127 0.000 1.250 59 P CA -0.199 62.980 63.100 0.132 0.000 0.793 59 P CB 0.418 32.181 31.700 0.106 0.000 1.011 60 S N -0.262 115.471 115.700 0.054 0.000 2.395 60 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 60 S C 1.960 176.559 174.600 -0.001 0.000 1.027 60 S CA 0.718 58.938 58.200 0.033 0.000 0.965 60 S CB -1.553 61.652 63.200 0.008 0.000 0.812 60 S HN 0.481 nan 8.310 nan 0.000 0.482 61 A N 1.408 124.185 122.820 -0.072 0.000 2.009 61 A HA 0.008 4.328 4.320 -0.000 0.000 0.222 61 A C 0.685 178.134 177.584 -0.225 0.000 1.175 61 A CA 1.014 52.937 52.037 -0.190 0.000 0.651 61 A CB -1.074 17.743 19.000 -0.306 0.000 0.815 61 A HN 0.495 nan 8.150 nan 0.000 0.459 62 F N 0.255 120.174 119.950 -0.051 0.000 2.429 62 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 62 F C 0.627 176.378 175.800 -0.082 0.000 1.109 62 F CA 0.172 58.126 58.000 -0.075 0.000 1.232 62 F CB 1.058 40.039 39.000 -0.032 0.000 1.157 62 F HN -0.065 nan 8.300 nan 0.000 0.564 63 S N 0.893 116.660 115.700 0.111 0.000 2.566 63 S HA 0.582 5.052 4.470 -0.000 0.000 0.273 63 S C -0.069 174.503 174.600 -0.047 0.000 1.157 63 S CA -0.935 57.272 58.200 0.011 0.000 0.938 63 S CB 1.612 64.798 63.200 -0.024 0.000 1.087 63 S HN 0.917 nan 8.310 nan 0.000 0.474 64 G N 1.406 110.194 108.800 -0.020 0.000 2.580 64 G HA2 0.692 4.652 3.960 -0.000 0.000 0.278 64 G HA3 0.692 4.652 3.960 -0.000 0.000 0.278 64 G C -0.677 174.237 174.900 0.023 0.000 1.212 64 G CA -0.502 44.607 45.100 0.016 0.000 0.939 64 G HN 1.166 nan 8.290 nan 0.000 0.513 65 S N -1.827 113.937 115.700 0.107 0.000 2.675 65 S HA 0.714 5.184 4.470 -0.000 0.000 0.297 65 S C -0.405 174.333 174.600 0.230 0.000 1.035 65 S CA -0.248 58.011 58.200 0.100 0.000 0.852 65 S CB 1.204 64.421 63.200 0.028 0.000 1.051 65 S HN 2.408 nan 8.310 nan 0.000 0.451 66 G N 0.380 109.288 108.800 0.180 0.000 2.361 66 G HA2 0.513 4.473 3.960 -0.000 0.000 0.305 66 G HA3 0.513 4.473 3.960 -0.000 0.000 0.305 66 G C -1.486 173.405 174.900 -0.015 0.000 1.367 66 G CA -0.320 44.855 45.100 0.126 0.000 0.951 66 G HN 1.471 nan 8.290 nan 0.000 0.615 67 S N -0.182 115.261 115.700 -0.428 0.000 2.511 67 S HA 0.720 5.189 4.470 -0.000 0.000 0.283 67 S C 0.652 175.009 174.600 -0.405 0.000 1.078 67 S CA 0.744 58.786 58.200 -0.263 0.000 0.994 67 S CB 0.784 63.900 63.200 -0.140 0.000 1.171 67 S HN 2.796 nan 8.310 nan 0.000 0.444 68 G N 2.676 111.301 108.800 -0.291 0.000 2.742 68 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.255 68 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.255 68 G C 0.797 175.559 174.900 -0.230 0.000 1.322 68 G CA 0.644 45.625 45.100 -0.198 0.000 0.967 68 G HN 1.165 nan 8.290 nan 0.000 0.556 69 T N 1.414 115.834 114.554 -0.223 0.000 3.122 69 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 69 T C -0.169 174.415 174.700 -0.194 0.000 1.067 69 T CA 1.268 63.291 62.100 -0.128 0.000 0.966 69 T CB -0.416 68.416 68.868 -0.061 0.000 1.002 69 T HN 0.511 nan 8.240 nan 0.000 0.542 70 D N 0.058 120.175 120.400 -0.473 0.000 2.756 70 D HA 0.423 5.063 4.640 -0.000 0.000 0.226 70 D C -1.559 174.309 176.300 -0.721 0.000 1.186 70 D CA -0.289 53.490 54.000 -0.369 0.000 0.845 70 D CB 2.026 42.713 40.800 -0.189 0.000 1.610 70 D HN 0.236 nan 8.370 nan 0.000 0.465 71 Y N -0.404 119.945 120.300 0.081 0.000 2.656 71 Y HA 0.404 4.954 4.550 -0.000 0.000 0.334 71 Y C -0.241 175.787 175.900 0.215 0.000 1.179 71 Y CA -0.839 57.343 58.100 0.137 0.000 1.050 71 Y CB 2.048 40.617 38.460 0.182 0.000 1.308 71 Y HN 0.329 nan 8.280 nan 0.000 0.456 72 S N 1.119 117.026 115.700 0.344 0.000 2.546 72 S HA 0.763 5.233 4.470 -0.000 0.000 0.274 72 S C -2.136 172.382 174.600 -0.136 0.000 1.121 72 S CA -0.768 57.506 58.200 0.123 0.000 0.887 72 S CB 2.084 65.292 63.200 0.013 0.000 1.094 72 S HN 0.727 nan 8.310 nan 0.000 0.474 73 L N 1.684 122.564 121.223 -0.571 0.000 2.322 73 L HA 0.826 5.166 4.340 -0.000 0.000 0.281 73 L C -0.829 175.765 176.870 -0.460 0.000 1.014 73 L CA 0.308 54.640 54.840 -0.848 0.000 0.815 73 L CB 1.636 42.655 42.059 -1.734 0.000 1.247 73 L HN 0.906 nan 8.230 nan 0.000 0.421 74 T N 6.550 120.931 114.554 -0.287 0.000 2.841 74 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 74 T C -0.341 174.254 174.700 -0.175 0.000 0.991 74 T CA -0.140 61.838 62.100 -0.205 0.000 0.966 74 T CB 0.868 69.646 68.868 -0.150 0.000 0.962 74 T HN 0.472 nan 8.240 nan 0.000 0.438 75 I N 3.022 123.444 120.570 -0.246 0.000 2.312 75 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 75 I C 1.725 177.666 176.117 -0.294 0.000 1.008 75 I CA -0.607 60.459 61.300 -0.391 0.000 1.226 75 I CB 1.609 39.318 38.000 -0.484 0.000 1.371 75 I HN 0.768 nan 8.210 nan 0.000 0.468 76 S N 5.848 121.387 115.700 -0.268 0.000 2.462 76 S HA -0.127 4.343 4.470 -0.000 0.000 0.219 76 S C 0.648 175.143 174.600 -0.176 0.000 1.048 76 S CA 0.821 58.910 58.200 -0.184 0.000 1.119 76 S CB -0.426 62.682 63.200 -0.152 0.000 1.100 76 S HN 0.741 nan 8.310 nan 0.000 0.411 77 N N 1.789 120.380 118.700 -0.180 0.000 2.476 77 N HA 0.355 5.095 4.740 -0.000 0.000 0.257 77 N C -0.636 174.761 175.510 -0.189 0.000 0.970 77 N CA -0.408 52.553 53.050 -0.148 0.000 0.938 77 N CB 1.355 39.780 38.487 -0.103 0.000 1.144 77 N HN 0.376 nan 8.380 nan 0.000 0.500 78 L N 1.014 122.119 121.223 -0.196 0.000 2.503 78 L HA 0.005 4.345 4.340 -0.000 0.000 0.287 78 L C 0.781 177.548 176.870 -0.171 0.000 1.252 78 L CA 1.146 55.833 54.840 -0.255 0.000 0.835 78 L CB 0.371 42.251 42.059 -0.298 0.000 1.099 78 L HN 0.624 nan 8.230 nan 0.000 0.516 79 E N 2.350 122.441 120.200 -0.181 0.000 2.446 79 E HA 0.272 4.622 4.350 -0.000 0.000 0.276 79 E C -1.871 174.778 176.600 0.082 0.000 0.969 79 E CA -1.455 54.926 56.400 -0.032 0.000 0.800 79 E CB 2.403 32.080 29.700 -0.039 0.000 1.341 79 E HN 0.278 nan 8.360 nan 0.000 0.460 80 P HA -0.220 nan 4.420 nan 0.000 0.214 80 P C 0.465 177.943 177.300 0.298 0.000 1.163 80 P CA 1.650 64.929 63.100 0.298 0.000 0.889 80 P CB 0.311 32.104 31.700 0.156 0.000 0.790 81 E N 0.728 121.035 120.200 0.178 0.000 2.038 81 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 81 E C 1.742 178.463 176.600 0.200 0.000 1.000 81 E CA 1.441 57.940 56.400 0.166 0.000 0.803 81 E CB -1.431 28.349 29.700 0.134 0.000 0.750 81 E HN 0.297 nan 8.360 nan 0.000 0.448 82 D N 0.094 120.589 120.400 0.158 0.000 2.397 82 D HA -0.168 4.471 4.640 -0.000 0.000 0.219 82 D C -0.255 176.119 176.300 0.123 0.000 0.975 82 D CA 0.749 54.847 54.000 0.164 0.000 0.940 82 D CB -0.400 40.373 40.800 -0.045 0.000 0.884 82 D HN 0.186 nan 8.370 nan 0.000 0.505 83 F N 0.686 120.745 119.950 0.181 0.000 2.462 83 F HA 0.402 4.929 4.527 -0.000 0.000 0.354 83 F C 0.882 176.773 175.800 0.153 0.000 1.192 83 F CA -0.398 57.704 58.000 0.171 0.000 1.173 83 F CB 0.376 39.441 39.000 0.110 0.000 1.402 83 F HN -0.162 nan 8.300 nan 0.000 0.595 84 A N 1.200 124.208 122.820 0.314 0.000 2.593 84 A HA 0.770 5.090 4.320 -0.000 0.000 0.304 84 A C -0.360 177.268 177.584 0.073 0.000 1.233 84 A CA -0.630 51.482 52.037 0.124 0.000 0.661 84 A CB 0.763 19.739 19.000 -0.041 0.000 1.338 84 A HN 0.327 nan 8.150 nan 0.000 0.495 85 T N -1.766 112.767 114.554 -0.036 0.000 2.907 85 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 85 T C -1.087 173.482 174.700 -0.219 0.000 1.004 85 T CA -0.058 62.047 62.100 0.009 0.000 1.063 85 T CB 0.632 69.575 68.868 0.124 0.000 0.992 85 T HN 0.409 nan 8.240 nan 0.000 0.483 86 Y N 0.771 121.052 120.300 -0.032 0.000 2.350 86 Y HA 0.494 5.044 4.550 -0.000 0.000 0.338 86 Y C -0.865 174.984 175.900 -0.085 0.000 0.961 86 Y CA -1.140 56.999 58.100 0.064 0.000 1.100 86 Y CB 1.681 40.195 38.460 0.090 0.000 1.179 86 Y HN 0.652 nan 8.280 nan 0.000 0.454 87 Y N 2.025 122.574 120.300 0.415 0.000 2.328 87 Y HA 0.409 4.959 4.550 -0.000 0.000 0.337 87 Y C -0.022 176.111 175.900 0.388 0.000 0.966 87 Y CA -0.901 57.413 58.100 0.357 0.000 1.136 87 Y CB 1.330 39.901 38.460 0.185 0.000 1.170 87 Y HN 0.611 nan 8.280 nan 0.000 0.470 88 c N 5.524 124.295 118.600 0.285 0.000 2.369 88 c HA 0.512 5.082 4.570 -0.000 0.000 0.358 88 c C -0.407 173.660 174.090 -0.038 0.000 1.274 88 c CA -0.168 56.019 56.329 -0.236 0.000 1.935 88 c CB -0.076 42.274 42.510 -0.266 0.000 2.431 88 c HN 0.852 nan 8.230 nan 0.000 0.545 89 Q N 4.613 124.263 119.800 -0.251 0.000 2.359 89 Q HA 0.382 4.722 4.340 -0.000 0.000 0.274 89 Q C -1.595 174.221 176.000 -0.306 0.000 1.074 89 Q CA -0.295 55.403 55.803 -0.175 0.000 0.810 89 Q CB 2.159 30.912 28.738 0.024 0.000 1.342 89 Q HN 0.889 nan 8.270 nan 0.000 0.427 90 Q N 3.324 122.966 119.800 -0.265 0.000 2.342 90 Q HA 0.217 4.557 4.340 -0.000 0.000 0.267 90 Q C -1.623 174.271 176.000 -0.177 0.000 1.038 90 Q CA -0.425 55.249 55.803 -0.215 0.000 0.832 90 Q CB 1.177 29.836 28.738 -0.131 0.000 1.323 90 Q HN 0.822 nan 8.270 nan 0.000 0.448 91 Y N 1.475 121.638 120.300 -0.228 0.000 2.672 91 Y HA 0.346 4.896 4.550 -0.000 0.000 0.272 91 Y C 0.717 176.606 175.900 -0.017 0.000 1.055 91 Y CA 0.010 57.974 58.100 -0.227 0.000 1.151 91 Y CB 0.075 38.255 38.460 -0.467 0.000 1.190 91 Y HN 0.532 nan 8.280 nan 0.000 0.574 92 S N 0.110 115.812 115.700 0.005 0.000 2.309 92 S HA 0.068 4.538 4.470 -0.000 0.000 0.206 92 S C 0.725 175.391 174.600 0.110 0.000 1.028 92 S CA 0.291 58.516 58.200 0.042 0.000 0.972 92 S CB -0.239 63.018 63.200 0.095 0.000 0.961 92 S HN 0.379 nan 8.310 nan 0.000 0.449 93 K N 0.286 120.754 120.400 0.113 0.000 2.237 93 K HA 0.340 4.660 4.320 -0.000 0.000 0.270 93 K C 0.385 177.095 176.600 0.185 0.000 1.015 93 K CA -0.339 56.031 56.287 0.137 0.000 0.949 93 K CB 0.398 32.955 32.500 0.096 0.000 0.976 93 K HN 0.291 nan 8.250 nan 0.000 0.472 94 F N 3.360 123.345 119.950 0.058 0.000 2.234 94 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 94 F C -1.054 174.738 175.800 -0.014 0.000 1.087 94 F CA 0.044 58.050 58.000 0.010 0.000 1.340 94 F CB 0.009 38.942 39.000 -0.112 0.000 1.031 94 F HN 0.479 nan 8.300 nan 0.000 0.500 95 P HA -0.148 nan 4.420 nan 0.000 0.248 95 P C -0.985 176.295 177.300 -0.033 0.000 1.550 95 P CA 0.125 63.211 63.100 -0.024 0.000 1.252 95 P CB -0.725 30.994 31.700 0.032 0.000 1.869 96 W N 2.828 123.887 121.300 -0.401 0.000 2.385 96 W HA 0.080 4.740 4.660 -0.000 0.000 0.336 96 W C 0.862 177.159 176.519 -0.371 0.000 1.351 96 W CA 0.326 57.397 57.345 -0.457 0.000 1.295 96 W CB -0.664 28.449 29.460 -0.579 0.000 1.239 96 W HN 0.169 nan 8.180 nan 0.000 0.565 97 T N 1.832 116.279 114.554 -0.179 0.000 2.886 97 T HA 0.728 5.078 4.350 -0.000 0.000 0.292 97 T C -0.956 173.587 174.700 -0.262 0.000 1.012 97 T CA -0.904 61.103 62.100 -0.153 0.000 0.982 97 T CB 1.224 70.087 68.868 -0.008 0.000 1.018 97 T HN 0.024 nan 8.240 nan 0.000 0.451 98 F N 0.908 120.900 119.950 0.069 0.000 2.450 98 F HA 0.674 5.200 4.527 -0.000 0.000 0.332 98 F C 1.084 176.956 175.800 0.121 0.000 1.093 98 F CA -0.754 57.306 58.000 0.100 0.000 1.003 98 F CB 1.750 40.837 39.000 0.145 0.000 1.151 98 F HN 0.952 nan 8.300 nan 0.000 0.474 99 G N 0.841 109.818 108.800 0.296 0.000 2.325 99 G HA2 0.433 4.393 3.960 -0.000 0.000 0.298 99 G HA3 0.433 4.393 3.960 -0.000 0.000 0.298 99 G C 0.220 175.253 174.900 0.221 0.000 1.134 99 G CA -0.788 44.435 45.100 0.205 0.000 0.876 99 G HN 1.015 nan 8.290 nan 0.000 0.452 100 G N 1.627 110.542 108.800 0.192 0.000 2.349 100 G HA2 0.403 4.363 3.960 -0.000 0.000 0.279 100 G HA3 0.403 4.363 3.960 -0.000 0.000 0.279 100 G C 1.110 175.989 174.900 -0.034 0.000 0.739 100 G CA 0.367 45.554 45.100 0.146 0.000 1.132 100 G HN 0.970 nan 8.290 nan 0.000 0.306 101 G N 2.097 110.635 108.800 -0.436 0.000 3.255 101 G HA2 0.281 4.241 3.960 -0.000 0.000 0.249 101 G HA3 0.281 4.241 3.960 -0.000 0.000 0.249 101 G C 0.244 174.997 174.900 -0.245 0.000 1.269 101 G CA 0.312 44.967 45.100 -0.741 0.000 0.904 101 G HN 0.752 nan 8.290 nan 0.000 0.627 102 T N 0.833 115.329 114.554 -0.097 0.000 2.809 102 T HA 0.395 4.745 4.350 -0.000 0.000 0.284 102 T C 0.042 174.814 174.700 0.120 0.000 0.992 102 T CA -0.550 61.576 62.100 0.043 0.000 0.957 102 T CB 1.516 70.436 68.868 0.086 0.000 0.942 102 T HN 0.407 nan 8.240 nan 0.000 0.439 103 K N 2.300 122.767 120.400 0.111 0.000 2.339 103 K HA 0.393 4.713 4.320 -0.000 0.000 0.286 103 K C -0.631 176.094 176.600 0.209 0.000 1.050 103 K CA -0.545 55.841 56.287 0.166 0.000 0.956 103 K CB 0.392 32.982 32.500 0.150 0.000 0.990 103 K HN 0.280 nan 8.250 nan 0.000 0.475 104 L N 4.783 126.178 121.223 0.286 0.000 2.297 104 L HA 0.256 4.595 4.340 -0.000 0.000 0.277 104 L C -0.739 176.428 176.870 0.495 0.000 1.040 104 L CA 0.155 55.185 54.840 0.315 0.000 0.867 104 L CB 0.297 42.526 42.059 0.282 0.000 1.244 104 L HN 0.631 nan 8.230 nan 0.000 0.433 105 E N 4.371 124.828 120.200 0.428 0.000 2.250 105 E HA 0.404 4.754 4.350 -0.000 0.000 0.269 105 E C -0.596 176.185 176.600 0.302 0.000 1.018 105 E CA -0.909 55.708 56.400 0.363 0.000 0.873 105 E CB 2.001 31.880 29.700 0.299 0.000 1.134 105 E HN 0.457 nan 8.360 nan 0.000 0.403 106 I N 2.054 122.510 120.570 -0.190 0.000 2.337 106 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 106 I C 0.388 176.511 176.117 0.011 0.000 1.046 106 I CA -0.661 60.388 61.300 -0.418 0.000 1.324 106 I CB 0.140 37.671 38.000 -0.781 0.000 1.409 106 I HN 0.167 nan 8.210 nan 0.000 0.494 107 K N 6.923 127.404 120.400 0.134 0.000 2.436 107 K HA 0.252 4.572 4.320 -0.000 0.000 0.275 107 K C -0.346 176.220 176.600 -0.057 0.000 0.999 107 K CA 0.295 56.709 56.287 0.210 0.000 0.980 107 K CB 0.541 33.159 32.500 0.195 0.000 0.919 107 K HN 0.571 nan 8.250 nan 0.000 0.484 108 R N 1.663 121.936 120.500 -0.378 0.000 2.799 108 R HA 0.612 4.952 4.340 -0.000 0.000 0.270 108 R C -1.233 174.744 176.300 -0.540 0.000 1.010 108 R CA -0.809 54.850 56.100 -0.736 0.000 0.916 108 R CB 1.513 31.063 30.300 -1.251 0.000 1.228 108 R HN 0.717 nan 8.270 nan 0.000 0.469 109 A N 1.678 124.322 122.820 -0.293 0.000 2.407 109 A HA 0.208 4.528 4.320 -0.000 0.000 0.248 109 A C -0.536 177.049 177.584 0.002 0.000 1.082 109 A CA -0.104 51.890 52.037 -0.071 0.000 0.785 109 A CB 0.025 18.997 19.000 -0.046 0.000 1.020 109 A HN 0.738 nan 8.150 nan 0.000 0.489 110 D N 0.042 120.566 120.400 0.206 0.000 2.364 110 D HA 0.425 5.065 4.640 -0.000 0.000 0.236 110 D C 0.138 176.566 176.300 0.213 0.000 1.221 110 D CA 1.802 56.001 54.000 0.332 0.000 0.891 110 D CB 0.434 41.392 40.800 0.264 0.000 1.190 110 D HN 0.838 nan 8.370 nan 0.000 0.449 111 A N 0.613 123.586 122.820 0.256 0.000 2.500 111 A HA 0.613 4.933 4.320 -0.000 0.000 0.288 111 A C -0.507 177.144 177.584 0.113 0.000 1.045 111 A CA -0.650 51.480 52.037 0.155 0.000 0.830 111 A CB 0.803 19.882 19.000 0.132 0.000 1.337 111 A HN 0.621 nan 8.150 nan 0.000 0.400 112 A N 3.460 126.309 122.820 0.048 0.000 2.520 112 A HA 0.603 4.923 4.320 -0.000 0.000 0.235 112 A C -2.442 175.126 177.584 -0.026 0.000 1.065 112 A CA -0.671 51.339 52.037 -0.045 0.000 0.764 112 A CB -0.570 18.426 19.000 -0.007 0.000 1.002 112 A HN 0.499 nan 8.150 nan 0.000 0.502 113 P HA 0.243 nan 4.420 nan 0.000 0.276 113 P C -0.495 176.841 177.300 0.060 0.000 1.230 113 P CA 0.089 63.210 63.100 0.036 0.000 0.776 113 P CB 0.708 32.310 31.700 -0.163 0.000 0.888 114 T N 2.501 117.129 114.554 0.124 0.000 3.162 114 T HA 0.211 4.561 4.350 -0.000 0.000 0.316 114 T C 0.440 175.213 174.700 0.121 0.000 1.182 114 T CA -0.420 61.738 62.100 0.097 0.000 1.015 114 T CB -0.564 68.363 68.868 0.099 0.000 1.089 114 T HN 0.056 nan 8.240 nan 0.000 0.646 115 V N 3.032 122.995 119.914 0.082 0.000 2.740 115 V HA 0.328 4.448 4.120 -0.000 0.000 0.303 115 V C 0.506 176.657 176.094 0.095 0.000 1.054 115 V CA -0.121 62.233 62.300 0.089 0.000 1.106 115 V CB 0.779 32.616 31.823 0.023 0.000 0.957 115 V HN 0.876 nan 8.190 nan 0.000 0.486 116 S N 4.715 120.505 115.700 0.150 0.000 2.603 116 S HA 0.637 5.107 4.470 -0.000 0.000 0.274 116 S C -0.708 173.966 174.600 0.123 0.000 1.168 116 S CA -0.446 57.819 58.200 0.108 0.000 0.963 116 S CB 1.725 65.086 63.200 0.268 0.000 1.078 116 S HN 0.723 nan 8.310 nan 0.000 0.477 117 I N 2.382 122.880 120.570 -0.121 0.000 2.646 117 I HA 0.795 4.965 4.170 -0.000 0.000 0.299 117 I C -2.011 173.915 176.117 -0.318 0.000 1.036 117 I CA -1.152 60.151 61.300 0.004 0.000 1.074 117 I CB 1.320 39.380 38.000 0.100 0.000 1.258 117 I HN 0.604 nan 8.210 nan 0.000 0.430 118 F N 6.229 126.142 119.950 -0.061 0.000 2.561 118 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 118 F C -2.311 173.349 175.800 -0.234 0.000 1.126 118 F CA -2.113 55.786 58.000 -0.169 0.000 0.918 118 F CB 1.577 40.520 39.000 -0.096 0.000 1.199 118 F HN 0.236 nan 8.300 nan 0.000 0.444 119 P HA 0.280 nan 4.420 nan 0.000 0.276 119 P C -2.717 174.612 177.300 0.048 0.000 1.244 119 P CA -1.503 61.472 63.100 -0.209 0.000 0.801 119 P CB 0.446 31.894 31.700 -0.420 0.000 1.006 120 P HA 0.075 nan 4.420 nan 0.000 0.268 120 P C -0.204 177.065 177.300 -0.052 0.000 1.208 120 P CA 0.560 63.632 63.100 -0.047 0.000 0.777 120 P CB 0.189 31.729 31.700 -0.267 0.000 0.875 121 S N 0.381 116.043 115.700 -0.064 0.000 2.541 121 S HA 0.131 4.601 4.470 -0.000 0.000 0.283 121 S C 1.470 176.034 174.600 -0.059 0.000 1.196 121 S CA -0.277 57.898 58.200 -0.041 0.000 1.062 121 S CB 0.995 64.176 63.200 -0.031 0.000 1.009 121 S HN 0.574 nan 8.310 nan 0.000 0.502 122 S N 2.260 117.939 115.700 -0.035 0.000 2.387 122 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 122 S C 1.370 175.947 174.600 -0.038 0.000 1.035 122 S CA 1.174 59.353 58.200 -0.034 0.000 1.014 122 S CB -0.533 62.661 63.200 -0.010 0.000 0.836 122 S HN 0.763 nan 8.310 nan 0.000 0.466 123 E N 1.214 121.396 120.200 -0.031 0.000 2.136 123 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 123 E C 2.214 178.790 176.600 -0.040 0.000 1.019 123 E CA 1.818 58.200 56.400 -0.029 0.000 0.819 123 E CB -0.367 29.317 29.700 -0.027 0.000 0.739 123 E HN 0.832 nan 8.360 nan 0.000 0.458 124 Q N 0.308 120.074 119.800 -0.056 0.000 2.134 124 Q HA -0.006 4.334 4.340 -0.000 0.000 0.195 124 Q C 2.504 178.455 176.000 -0.083 0.000 0.958 124 Q CA 0.150 55.910 55.803 -0.070 0.000 0.840 124 Q CB 0.145 28.830 28.738 -0.087 0.000 0.918 124 Q HN 0.210 nan 8.270 nan 0.000 0.467 125 L N 0.939 122.100 121.223 -0.104 0.000 2.079 125 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 125 L C 2.123 178.956 176.870 -0.062 0.000 1.081 125 L CA 1.569 56.341 54.840 -0.114 0.000 0.752 125 L CB -0.703 41.279 42.059 -0.129 0.000 0.896 125 L HN 0.358 nan 8.230 nan 0.000 0.433 126 T N -4.411 110.117 114.554 -0.045 0.000 3.650 126 T HA 0.046 4.396 4.350 -0.000 0.000 0.254 126 T C 0.812 175.497 174.700 -0.025 0.000 1.130 126 T CA 0.567 62.651 62.100 -0.027 0.000 0.984 126 T CB -0.153 68.703 68.868 -0.020 0.000 1.039 126 T HN 0.236 nan 8.240 nan 0.000 0.586 127 S N -0.955 114.726 115.700 -0.032 0.000 2.927 127 S HA 0.502 4.971 4.470 -0.000 0.000 0.246 127 S C 1.500 176.082 174.600 -0.029 0.000 0.907 127 S CA -0.328 57.855 58.200 -0.028 0.000 1.326 127 S CB 0.464 63.646 63.200 -0.031 0.000 1.216 127 S HN 0.825 nan 8.310 nan 0.000 0.652 128 G N 1.681 110.461 108.800 -0.032 0.000 2.304 128 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 128 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 128 G C 0.516 175.387 174.900 -0.049 0.000 1.014 128 G CA -0.084 45.000 45.100 -0.028 0.000 0.619 128 G HN 1.048 nan 8.290 nan 0.000 0.525 129 G N 0.405 109.167 108.800 -0.064 0.000 2.313 129 G HA2 0.581 4.541 3.960 -0.000 0.000 0.250 129 G HA3 0.581 4.541 3.960 -0.000 0.000 0.250 129 G C 0.274 175.091 174.900 -0.138 0.000 1.281 129 G CA 0.809 45.860 45.100 -0.083 0.000 0.917 129 G HN 1.678 nan 8.290 nan 0.000 0.501 130 A N 2.809 125.546 122.820 -0.139 0.000 2.978 130 A HA 0.613 4.933 4.320 -0.000 0.000 0.341 130 A C 0.368 177.863 177.584 -0.147 0.000 1.105 130 A CA -0.531 51.373 52.037 -0.221 0.000 0.819 130 A CB 0.596 19.485 19.000 -0.186 0.000 1.080 130 A HN 0.570 nan 8.150 nan 0.000 0.476 131 S N 0.889 116.503 115.700 -0.143 0.000 2.411 131 S HA 0.380 4.850 4.470 -0.000 0.000 0.294 131 S C 0.097 174.626 174.600 -0.118 0.000 1.115 131 S CA -0.358 57.758 58.200 -0.140 0.000 1.071 131 S CB 1.035 64.160 63.200 -0.126 0.000 0.967 131 S HN 0.432 nan 8.310 nan 0.000 0.488 132 V N 4.773 124.586 119.914 -0.169 0.000 2.348 132 V HA 0.335 4.455 4.120 -0.000 0.000 0.270 132 V C 0.223 176.240 176.094 -0.129 0.000 1.037 132 V CA -0.561 61.692 62.300 -0.079 0.000 0.872 132 V CB 1.135 32.881 31.823 -0.128 0.000 1.002 132 V HN 0.651 nan 8.190 nan 0.000 0.464 133 V N 6.071 125.988 119.914 0.005 0.000 2.547 133 V HA 0.620 4.740 4.120 -0.000 0.000 0.299 133 V C -0.269 175.900 176.094 0.125 0.000 1.040 133 V CA -0.269 61.988 62.300 -0.072 0.000 0.913 133 V CB 1.631 33.239 31.823 -0.357 0.000 0.992 133 V HN 1.039 nan 8.190 nan 0.000 0.449 134 c N 7.569 126.280 118.600 0.185 0.000 3.418 134 c HA 0.518 5.088 4.570 -0.000 0.000 0.238 134 c C -0.215 174.001 174.090 0.210 0.000 1.205 134 c CA -1.086 55.395 56.329 0.254 0.000 1.376 134 c CB -1.483 41.234 42.510 0.346 0.000 1.826 134 c HN 0.813 nan 8.230 nan 0.000 0.513 135 F N 3.887 124.033 119.950 0.326 0.000 2.612 135 F HA 0.198 4.725 4.527 -0.000 0.000 0.389 135 F C 0.781 176.724 175.800 0.239 0.000 1.055 135 F CA 0.255 58.410 58.000 0.259 0.000 1.232 135 F CB 0.575 39.716 39.000 0.235 0.000 1.044 135 F HN 0.312 nan 8.300 nan 0.000 0.560 136 L N 5.372 126.862 121.223 0.444 0.000 2.356 136 L HA 0.342 4.682 4.340 -0.000 0.000 0.264 136 L C -0.327 176.819 176.870 0.460 0.000 1.029 136 L CA -0.550 54.507 54.840 0.361 0.000 0.897 136 L CB 0.146 42.368 42.059 0.272 0.000 1.256 136 L HN 0.610 nan 8.230 nan 0.000 0.444 137 N N 2.249 121.155 118.700 0.344 0.000 2.495 137 N HA 0.215 4.955 4.740 -0.000 0.000 0.280 137 N C -0.433 175.205 175.510 0.215 0.000 1.168 137 N CA -0.791 52.403 53.050 0.241 0.000 0.978 137 N CB 0.927 39.495 38.487 0.135 0.000 1.191 137 N HN 0.411 nan 8.380 nan 0.000 0.497 138 N N 0.386 119.112 118.700 0.043 0.000 2.585 138 N HA -0.230 4.510 4.740 -0.000 0.000 0.304 138 N C -1.450 174.119 175.510 0.099 0.000 1.325 138 N CA 1.063 54.098 53.050 -0.024 0.000 0.678 138 N CB -1.030 37.459 38.487 0.003 0.000 1.015 138 N HN 0.466 nan 8.380 nan 0.000 0.518 139 F N -0.886 119.145 119.950 0.135 0.000 2.654 139 F HA 0.536 5.063 4.527 -0.000 0.000 0.308 139 F C -0.165 175.820 175.800 0.307 0.000 1.108 139 F CA -1.473 56.577 58.000 0.084 0.000 0.957 139 F CB 0.716 39.632 39.000 -0.140 0.000 1.309 139 F HN 0.259 nan 8.300 nan 0.000 0.446 140 Y N 1.676 122.192 120.300 0.361 0.000 2.414 140 Y HA 0.337 4.887 4.550 -0.000 0.000 0.421 140 Y C -1.796 174.340 175.900 0.393 0.000 1.365 140 Y CA -1.393 56.911 58.100 0.340 0.000 1.949 140 Y CB 0.258 38.849 38.460 0.219 0.000 1.747 140 Y HN 0.475 nan 8.280 nan 0.000 0.649 141 P HA -0.256 nan 4.420 nan 0.000 0.244 141 P C -0.253 176.826 177.300 -0.368 0.000 1.062 141 P CA 1.117 63.827 63.100 -0.650 0.000 0.772 141 P CB 0.128 31.533 31.700 -0.491 0.000 0.641 142 K N 4.315 124.231 120.400 -0.807 0.000 2.189 142 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 142 K C 0.130 176.655 176.600 -0.126 0.000 1.046 142 K CA 1.601 57.648 56.287 -0.400 0.000 0.928 142 K CB -0.754 31.464 32.500 -0.470 0.000 0.720 142 K HN 0.442 nan 8.250 nan 0.000 0.458 143 D N 1.188 121.432 120.400 -0.260 0.000 2.503 143 D HA -0.065 4.575 4.640 -0.000 0.000 0.280 143 D C 0.068 176.163 176.300 -0.342 0.000 1.405 143 D CA 0.877 54.710 54.000 -0.280 0.000 1.049 143 D CB -0.394 40.225 40.800 -0.302 0.000 1.127 143 D HN 0.379 nan 8.370 nan 0.000 0.551 144 I N 1.489 121.902 120.570 -0.261 0.000 2.685 144 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 144 I C -1.657 174.348 176.117 -0.187 0.000 1.292 144 I CA -0.790 60.365 61.300 -0.242 0.000 1.050 144 I CB 2.012 39.826 38.000 -0.310 0.000 1.301 144 I HN -0.039 nan 8.210 nan 0.000 0.425 145 N N 6.242 124.855 118.700 -0.145 0.000 2.400 145 N HA 0.545 5.285 4.740 -0.000 0.000 0.288 145 N C -1.730 173.745 175.510 -0.058 0.000 1.024 145 N CA -0.310 52.683 53.050 -0.096 0.000 0.894 145 N CB 2.186 40.622 38.487 -0.085 0.000 1.173 145 N HN 0.442 nan 8.380 nan 0.000 0.487 146 V N 2.155 122.066 119.914 -0.006 0.000 2.732 146 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 146 V C -0.863 175.240 176.094 0.014 0.000 1.053 146 V CA -0.544 61.758 62.300 0.003 0.000 0.957 146 V CB 1.261 33.146 31.823 0.104 0.000 1.018 146 V HN 0.909 nan 8.190 nan 0.000 0.452 147 A N 5.394 128.171 122.820 -0.072 0.000 2.385 147 A HA 0.634 4.954 4.320 -0.000 0.000 0.290 147 A C -1.545 175.969 177.584 -0.117 0.000 1.094 147 A CA -0.443 51.578 52.037 -0.027 0.000 0.729 147 A CB 0.724 19.701 19.000 -0.038 0.000 1.194 147 A HN 0.925 nan 8.150 nan 0.000 0.442 148 W N 2.646 123.972 121.300 0.045 0.000 2.295 148 W HA 0.568 5.228 4.660 -0.000 0.000 0.333 148 W C 0.271 176.817 176.519 0.044 0.000 0.990 148 W CA 0.073 57.448 57.345 0.049 0.000 1.453 148 W CB 1.701 31.190 29.460 0.049 0.000 1.263 148 W HN 0.907 nan 8.180 nan 0.000 0.380 149 A N 5.291 128.235 122.820 0.207 0.000 2.319 149 A HA 0.766 5.086 4.320 -0.000 0.000 0.310 149 A C -0.860 176.812 177.584 0.146 0.000 1.152 149 A CA -0.643 51.481 52.037 0.145 0.000 0.783 149 A CB 0.548 19.582 19.000 0.056 0.000 1.184 149 A HN 0.530 nan 8.150 nan 0.000 0.474 150 I N 1.347 122.006 120.570 0.150 0.000 2.377 150 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 150 I C -0.643 175.487 176.117 0.021 0.000 0.987 150 I CA -0.835 60.530 61.300 0.108 0.000 1.185 150 I CB 1.512 39.615 38.000 0.172 0.000 1.341 150 I HN 0.711 nan 8.210 nan 0.000 0.455 151 D N 5.849 126.223 120.400 -0.044 0.000 8.133 151 D HA -0.009 4.631 4.640 -0.000 0.000 0.154 151 D C 0.868 177.154 176.300 -0.022 0.000 1.258 151 D CA 1.677 55.646 54.000 -0.052 0.000 0.886 151 D CB -0.422 40.327 40.800 -0.086 0.000 1.696 151 D HN 1.030 nan 8.370 nan 0.000 0.965 152 G N 1.339 110.132 108.800 -0.011 0.000 2.273 152 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.162 152 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.162 152 G C 0.757 175.664 174.900 0.012 0.000 1.006 152 G CA 0.252 45.352 45.100 -0.001 0.000 0.704 152 G HN 1.411 nan 8.290 nan 0.000 0.487 153 S N -2.442 113.268 115.700 0.017 0.000 3.011 153 S HA -0.124 4.346 4.470 -0.000 0.000 0.278 153 S C 1.362 175.990 174.600 0.047 0.000 1.300 153 S CA 1.748 59.964 58.200 0.028 0.000 1.248 153 S CB -1.918 61.290 63.200 0.013 0.000 1.517 153 S HN 2.462 nan 8.310 nan 0.000 0.685 154 A N 1.231 124.081 122.820 0.050 0.000 2.511 154 A HA 0.659 4.979 4.320 -0.000 0.000 0.242 154 A C 0.925 178.563 177.584 0.090 0.000 1.069 154 A CA 0.286 52.358 52.037 0.059 0.000 0.763 154 A CB 0.057 19.086 19.000 0.048 0.000 1.001 154 A HN 1.925 nan 8.150 nan 0.000 0.498 155 A N 3.353 126.228 122.820 0.091 0.000 3.037 155 A HA 0.532 4.852 4.320 -0.000 0.000 0.272 155 A C 1.018 178.660 177.584 0.096 0.000 1.723 155 A CA 0.236 52.347 52.037 0.124 0.000 1.413 155 A CB -1.377 17.693 19.000 0.116 0.000 1.112 155 A HN 2.211 nan 8.150 nan 0.000 0.606 156 A N 3.084 125.960 122.820 0.093 0.000 2.600 156 A HA -0.017 4.303 4.320 -0.000 0.000 0.253 156 A C 0.894 178.491 177.584 0.022 0.000 0.997 156 A CA 0.518 52.587 52.037 0.054 0.000 0.820 156 A CB -0.346 18.687 19.000 0.054 0.000 0.888 156 A HN 0.989 nan 8.150 nan 0.000 0.508 157 N N 2.749 121.459 118.700 0.017 0.000 2.429 157 N HA 0.273 5.013 4.740 -0.000 0.000 0.271 157 N C 0.456 175.953 175.510 -0.023 0.000 1.272 157 N CA 0.667 53.719 53.050 0.004 0.000 0.921 157 N CB 0.431 38.924 38.487 0.010 0.000 1.128 157 N HN 1.340 nan 8.380 nan 0.000 0.481 158 G N 1.268 110.041 108.800 -0.045 0.000 2.500 158 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.227 158 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.227 158 G C -1.008 173.802 174.900 -0.151 0.000 1.157 158 G CA -0.580 44.469 45.100 -0.084 0.000 0.945 158 G HN 0.507 nan 8.290 nan 0.000 0.518 159 V N 1.801 121.643 119.914 -0.121 0.000 2.376 159 V HA 0.627 4.747 4.120 -0.000 0.000 0.287 159 V C 0.281 176.330 176.094 -0.075 0.000 1.015 159 V CA -0.631 61.561 62.300 -0.179 0.000 0.834 159 V CB 1.527 33.265 31.823 -0.141 0.000 1.001 159 V HN 0.348 nan 8.190 nan 0.000 0.428 160 L N 5.245 126.406 121.223 -0.104 0.000 2.325 160 L HA 0.702 5.042 4.340 -0.000 0.000 0.278 160 L C -0.541 176.300 176.870 -0.049 0.000 1.023 160 L CA -0.578 54.223 54.840 -0.066 0.000 0.811 160 L CB 2.019 44.023 42.059 -0.091 0.000 1.249 160 L HN 0.638 nan 8.230 nan 0.000 0.431 161 N N 0.481 119.125 118.700 -0.094 0.000 2.405 161 N HA 0.638 5.378 4.740 -0.000 0.000 0.285 161 N C -1.519 173.644 175.510 -0.579 0.000 1.262 161 N CA -0.892 52.069 53.050 -0.148 0.000 0.773 161 N CB 2.101 40.711 38.487 0.205 0.000 1.490 161 N HN 0.383 nan 8.380 nan 0.000 0.486 162 S N -0.004 115.398 115.700 -0.497 0.000 2.737 162 S HA 0.366 4.835 4.470 -0.000 0.000 0.269 162 S C -1.514 172.907 174.600 -0.298 0.000 1.150 162 S CA -0.953 56.900 58.200 -0.579 0.000 1.077 162 S CB -0.003 63.060 63.200 -0.227 0.000 1.075 162 S HN 0.577 nan 8.310 nan 0.000 0.476 163 W N 1.940 123.333 121.300 0.155 0.000 2.390 163 W HA 0.603 5.263 4.660 -0.000 0.000 0.312 163 W C 0.624 177.235 176.519 0.153 0.000 1.123 163 W CA -1.001 56.460 57.345 0.193 0.000 1.202 163 W CB -0.264 29.331 29.460 0.225 0.000 1.251 163 W HN 0.526 nan 8.180 nan 0.000 0.511 164 T N -0.362 114.367 114.554 0.292 0.000 2.868 164 T HA 0.225 4.575 4.350 -0.000 0.000 0.292 164 T C -0.098 174.701 174.700 0.165 0.000 1.028 164 T CA -0.601 61.590 62.100 0.152 0.000 1.059 164 T CB 0.890 69.792 68.868 0.057 0.000 0.991 164 T HN 0.464 nan 8.240 nan 0.000 0.531 165 D N 0.804 121.250 120.400 0.076 0.000 2.357 165 D HA 0.148 4.788 4.640 -0.000 0.000 0.242 165 D C 0.300 176.501 176.300 -0.165 0.000 1.153 165 D CA -0.195 53.832 54.000 0.044 0.000 0.918 165 D CB 0.417 41.234 40.800 0.029 0.000 1.181 165 D HN 0.660 nan 8.370 nan 0.000 0.435 166 Q N 1.645 121.241 119.800 -0.340 0.000 2.239 166 Q HA -0.071 4.269 4.340 -0.000 0.000 0.286 166 Q C -0.666 175.113 176.000 -0.367 0.000 1.102 166 Q CA -0.214 55.134 55.803 -0.759 0.000 0.936 166 Q CB 0.421 28.790 28.738 -0.617 0.000 1.127 166 Q HN 0.414 nan 8.270 nan 0.000 0.380 167 D N 2.097 122.289 120.400 -0.345 0.000 2.414 167 D HA -0.036 4.604 4.640 -0.000 0.000 0.242 167 D C 0.705 176.895 176.300 -0.183 0.000 1.129 167 D CA 0.528 54.405 54.000 -0.204 0.000 0.885 167 D CB 1.035 41.731 40.800 -0.174 0.000 1.198 167 D HN 0.559 nan 8.370 nan 0.000 0.437 168 S N 3.623 119.245 115.700 -0.129 0.000 2.370 168 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 168 S C 1.491 176.018 174.600 -0.120 0.000 1.033 168 S CA 0.646 58.778 58.200 -0.115 0.000 1.011 168 S CB -0.345 62.812 63.200 -0.073 0.000 0.852 168 S HN 0.478 nan 8.310 nan 0.000 0.457 169 K N 1.945 122.282 120.400 -0.105 0.000 1.987 169 K HA 0.002 4.322 4.320 -0.000 0.000 0.222 169 K C 1.754 178.287 176.600 -0.111 0.000 1.029 169 K CA 1.406 57.637 56.287 -0.094 0.000 1.011 169 K CB -1.326 31.128 32.500 -0.076 0.000 0.769 169 K HN 0.194 nan 8.250 nan 0.000 0.444 170 D N 0.456 120.791 120.400 -0.108 0.000 2.239 170 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 170 D C 0.259 176.475 176.300 -0.139 0.000 0.993 170 D CA 1.596 55.529 54.000 -0.110 0.000 0.874 170 D CB -0.040 40.703 40.800 -0.095 0.000 0.922 170 D HN 0.322 nan 8.370 nan 0.000 0.464 171 S N -2.648 112.952 115.700 -0.166 0.000 2.857 171 S HA -0.213 4.257 4.470 -0.000 0.000 0.268 171 S C 0.724 175.258 174.600 -0.111 0.000 1.297 171 S CA 1.030 59.125 58.200 -0.175 0.000 1.280 171 S CB -2.265 60.814 63.200 -0.202 0.000 1.562 171 S HN 0.583 nan 8.310 nan 0.000 0.661 172 T N -0.647 113.834 114.554 -0.122 0.000 2.754 172 T HA 0.631 4.981 4.350 -0.000 0.000 0.286 172 T C -0.269 174.250 174.700 -0.302 0.000 0.997 172 T CA -0.230 61.844 62.100 -0.043 0.000 0.982 172 T CB 0.575 69.397 68.868 -0.076 0.000 1.027 172 T HN 0.202 nan 8.240 nan 0.000 0.529 173 Y N -0.170 119.844 120.300 -0.476 0.000 2.499 173 Y HA 0.577 5.127 4.550 -0.000 0.000 0.347 173 Y C 0.302 175.513 175.900 -1.149 0.000 0.987 173 Y CA -0.927 56.789 58.100 -0.640 0.000 1.044 173 Y CB 2.393 40.525 38.460 -0.546 0.000 1.245 173 Y HN 0.974 nan 8.280 nan 0.000 0.461 174 S N 4.088 119.601 115.700 -0.311 0.000 2.677 174 S HA 0.634 5.104 4.470 -0.000 0.000 0.283 174 S C -1.096 173.734 174.600 0.383 0.000 1.159 174 S CA -0.857 57.371 58.200 0.048 0.000 1.001 174 S CB 1.003 64.231 63.200 0.046 0.000 1.032 174 S HN 0.792 nan 8.310 nan 0.000 0.487 175 M N 3.894 123.903 119.600 0.681 0.000 2.472 175 M HA 0.637 5.117 4.480 -0.000 0.000 0.331 175 M C -1.019 175.572 176.300 0.484 0.000 1.170 175 M CA -0.356 55.298 55.300 0.590 0.000 1.009 175 M CB 1.998 35.018 32.600 0.700 0.000 1.672 175 M HN 0.845 nan 8.290 nan 0.000 0.453 176 S N 2.630 118.575 115.700 0.407 0.000 2.667 176 S HA 0.382 4.852 4.470 -0.000 0.000 0.304 176 S C -0.642 174.131 174.600 0.289 0.000 1.135 176 S CA -0.703 57.740 58.200 0.405 0.000 1.125 176 S CB 1.200 64.707 63.200 0.513 0.000 0.996 176 S HN 0.708 nan 8.310 nan 0.000 0.474 177 S N 2.983 118.892 115.700 0.349 0.000 2.475 177 S HA 0.543 5.013 4.470 -0.000 0.000 0.281 177 S C -0.284 174.447 174.600 0.219 0.000 1.198 177 S CA -0.290 58.126 58.200 0.359 0.000 1.063 177 S CB 0.245 63.839 63.200 0.656 0.000 0.972 177 S HN 0.750 nan 8.310 nan 0.000 0.486 178 T N 6.229 120.764 114.554 -0.031 0.000 2.788 178 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 178 T C -0.370 174.070 174.700 -0.435 0.000 1.009 178 T CA -0.439 61.535 62.100 -0.210 0.000 0.949 178 T CB 0.742 69.525 68.868 -0.142 0.000 0.946 178 T HN 0.633 nan 8.240 nan 0.000 0.453 179 L N 4.229 124.968 121.223 -0.807 0.000 2.278 179 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 179 L C -0.132 176.456 176.870 -0.471 0.000 1.072 179 L CA 0.165 54.485 54.840 -0.867 0.000 0.819 179 L CB 0.497 41.610 42.059 -1.576 0.000 1.176 179 L HN 0.521 nan 8.230 nan 0.000 0.435 180 T N 7.068 121.437 114.554 -0.309 0.000 2.743 180 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 180 T C -0.382 174.233 174.700 -0.141 0.000 0.972 180 T CA -0.252 61.731 62.100 -0.195 0.000 0.967 180 T CB 0.412 69.196 68.868 -0.140 0.000 0.926 180 T HN 0.430 nan 8.240 nan 0.000 0.459 181 L N 2.799 123.958 121.223 -0.108 0.000 2.422 181 L HA 0.522 4.862 4.340 -0.000 0.000 0.264 181 L C 0.864 177.739 176.870 0.008 0.000 0.984 181 L CA -1.316 53.502 54.840 -0.036 0.000 0.819 181 L CB 2.221 44.271 42.059 -0.014 0.000 1.330 181 L HN 0.600 nan 8.230 nan 0.000 0.410 182 T N -1.259 113.311 114.554 0.027 0.000 2.701 182 T HA 0.249 4.599 4.350 -0.000 0.000 0.303 182 T C 1.251 176.003 174.700 0.087 0.000 1.030 182 T CA 0.085 62.206 62.100 0.035 0.000 1.010 182 T CB 1.144 70.029 68.868 0.029 0.000 1.007 182 T HN 0.691 nan 8.240 nan 0.000 0.532 183 A N 0.917 123.777 122.820 0.065 0.000 1.930 183 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 183 A C 1.930 179.598 177.584 0.140 0.000 1.175 183 A CA 1.581 53.681 52.037 0.105 0.000 0.627 183 A CB -1.114 17.915 19.000 0.049 0.000 0.815 183 A HN 0.972 nan 8.150 nan 0.000 0.443 184 D N 0.461 120.915 120.400 0.091 0.000 2.178 184 D HA 0.009 4.649 4.640 -0.000 0.000 0.201 184 D C 1.574 177.928 176.300 0.091 0.000 0.980 184 D CA 1.393 55.440 54.000 0.079 0.000 0.842 184 D CB -0.384 40.445 40.800 0.049 0.000 0.948 184 D HN 0.389 nan 8.370 nan 0.000 0.472 185 A N -0.983 121.903 122.820 0.110 0.000 2.030 185 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 185 A C 1.964 179.650 177.584 0.171 0.000 1.164 185 A CA 0.356 52.460 52.037 0.112 0.000 0.697 185 A CB -0.920 18.138 19.000 0.096 0.000 0.827 185 A HN 0.268 nan 8.150 nan 0.000 0.457 186 Y N 0.969 121.342 120.300 0.122 0.000 2.114 186 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 186 Y C 2.315 178.316 175.900 0.167 0.000 1.143 186 Y CA 2.426 60.654 58.100 0.214 0.000 1.135 186 Y CB -0.111 38.439 38.460 0.151 0.000 0.980 186 Y HN 0.317 nan 8.280 nan 0.000 0.499 187 E N 0.060 120.376 120.200 0.194 0.000 2.072 187 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 187 E C 2.307 178.900 176.600 -0.011 0.000 0.985 187 E CA 1.189 57.639 56.400 0.083 0.000 0.801 187 E CB -0.719 29.054 29.700 0.122 0.000 0.750 187 E HN 0.536 nan 8.360 nan 0.000 0.452 188 A N 1.287 124.112 122.820 0.009 0.000 1.851 188 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 188 A C 1.586 179.127 177.584 -0.071 0.000 1.195 188 A CA 1.399 53.426 52.037 -0.016 0.000 0.622 188 A CB -1.096 17.909 19.000 0.009 0.000 0.831 188 A HN 0.297 nan 8.150 nan 0.000 0.444 189 A N -0.344 122.418 122.820 -0.097 0.000 2.475 189 A HA 0.258 4.578 4.320 -0.000 0.000 0.239 189 A C 1.004 178.394 177.584 -0.324 0.000 1.087 189 A CA 0.454 52.374 52.037 -0.195 0.000 0.779 189 A CB -0.039 18.847 19.000 -0.190 0.000 1.036 189 A HN 0.684 nan 8.150 nan 0.000 0.506 190 N N -0.300 118.186 118.700 -0.356 0.000 2.413 190 N HA 0.057 4.797 4.740 -0.000 0.000 0.193 190 N C 0.109 175.310 175.510 -0.515 0.000 1.043 190 N CA 1.064 53.908 53.050 -0.343 0.000 0.910 190 N CB -0.019 38.334 38.487 -0.223 0.000 1.111 190 N HN 0.743 nan 8.380 nan 0.000 0.452 191 S N -0.342 115.011 115.700 -0.577 0.000 2.540 191 S HA 0.510 4.980 4.470 -0.000 0.000 0.275 191 S C -1.384 172.793 174.600 -0.705 0.000 1.123 191 S CA -0.909 56.889 58.200 -0.670 0.000 0.907 191 S CB 1.247 64.228 63.200 -0.365 0.000 1.081 191 S HN 0.196 nan 8.310 nan 0.000 0.476 192 Y N 0.710 120.699 120.300 -0.517 0.000 2.352 192 Y HA 0.658 5.208 4.550 -0.000 0.000 0.326 192 Y C 0.587 176.366 175.900 -0.202 0.000 1.166 192 Y CA -0.642 57.270 58.100 -0.313 0.000 1.182 192 Y CB 2.301 40.565 38.460 -0.326 0.000 1.216 192 Y HN 0.694 nan 8.280 nan 0.000 0.474 193 T N 1.826 116.454 114.554 0.123 0.000 3.109 193 T HA 0.223 4.573 4.350 -0.000 0.000 0.311 193 T C -1.489 173.063 174.700 -0.246 0.000 1.011 193 T CA -0.615 61.468 62.100 -0.027 0.000 1.026 193 T CB 0.747 69.586 68.868 -0.048 0.000 1.047 193 T HN 0.795 nan 8.240 nan 0.000 0.448 194 c N 3.835 122.164 118.600 -0.451 0.000 2.329 194 c HA 0.922 5.492 4.570 -0.000 0.000 0.329 194 c C 0.034 173.858 174.090 -0.443 0.000 1.275 194 c CA -0.165 55.629 56.329 -0.892 0.000 1.726 194 c CB -1.262 40.604 42.510 -1.074 0.000 2.291 194 c HN 1.058 nan 8.230 nan 0.000 0.514 195 A N 4.584 127.165 122.820 -0.399 0.000 2.381 195 A HA 0.854 5.173 4.320 -0.000 0.000 0.299 195 A C -0.527 176.955 177.584 -0.169 0.000 1.049 195 A CA -0.107 51.802 52.037 -0.213 0.000 0.715 195 A CB 1.144 20.055 19.000 -0.148 0.000 1.222 195 A HN 1.891 nan 8.150 nan 0.000 0.428 196 A N 1.996 124.743 122.820 -0.121 0.000 2.288 196 A HA 0.748 5.068 4.320 -0.000 0.000 0.320 196 A C 0.056 177.600 177.584 -0.067 0.000 1.217 196 A CA -0.351 51.627 52.037 -0.099 0.000 0.840 196 A CB 0.388 19.322 19.000 -0.110 0.000 1.179 196 A HN 0.806 nan 8.150 nan 0.000 0.504 197 T N 3.134 117.654 114.554 -0.057 0.000 2.771 197 T HA 0.563 4.913 4.350 -0.000 0.000 0.281 197 T C -0.313 174.384 174.700 -0.005 0.000 0.982 197 T CA -0.151 61.929 62.100 -0.034 0.000 0.978 197 T CB 0.590 69.429 68.868 -0.048 0.000 0.930 197 T HN 0.749 nan 8.240 nan 0.000 0.447 198 H N 1.170 120.174 119.070 -0.110 0.000 2.959 198 H HA 0.397 4.953 4.556 -0.000 0.000 0.296 198 H C 0.681 175.965 175.328 -0.073 0.000 1.421 198 H CA -0.745 55.230 56.048 -0.121 0.000 1.206 198 H CB 2.119 31.795 29.762 -0.143 0.000 1.891 198 H HN 0.559 nan 8.280 nan 0.000 0.573 199 K N 0.023 120.345 120.400 -0.130 0.000 2.228 199 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 199 K C 1.685 178.350 176.600 0.109 0.000 1.051 199 K CA 1.473 57.740 56.287 -0.033 0.000 0.960 199 K CB -0.107 32.331 32.500 -0.104 0.000 0.743 199 K HN 0.644 nan 8.250 nan 0.000 0.458 200 T N -1.514 113.194 114.554 0.257 0.000 2.594 200 T HA -0.156 4.193 4.350 -0.000 0.000 0.266 200 T C 0.792 175.539 174.700 0.078 0.000 1.070 200 T CA 1.663 63.854 62.100 0.152 0.000 1.166 200 T CB -0.196 68.734 68.868 0.103 0.000 0.862 200 T HN 0.087 nan 8.240 nan 0.000 0.436 201 S N -1.165 114.570 115.700 0.059 0.000 2.537 201 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 201 S C 0.641 175.252 174.600 0.018 0.000 1.148 201 S CA -0.303 57.914 58.200 0.030 0.000 0.868 201 S CB 2.032 65.245 63.200 0.021 0.000 1.115 201 S HN 0.410 nan 8.310 nan 0.000 0.461 202 T N 1.453 116.010 114.554 0.005 0.000 2.881 202 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 202 T C 1.187 175.883 174.700 -0.007 0.000 1.068 202 T CA 1.264 63.361 62.100 -0.005 0.000 1.131 202 T CB -0.143 68.720 68.868 -0.008 0.000 0.871 202 T HN 0.639 nan 8.240 nan 0.000 0.479 203 S N 3.339 119.037 115.700 -0.004 0.000 2.589 203 S HA 0.065 4.535 4.470 -0.000 0.000 0.306 203 S C -2.658 171.935 174.600 -0.012 0.000 1.221 203 S CA -1.447 56.748 58.200 -0.008 0.000 1.159 203 S CB -0.041 63.156 63.200 -0.004 0.000 0.990 203 S HN 0.055 nan 8.310 nan 0.000 0.514 204 P HA 0.127 nan 4.420 nan 0.000 0.263 204 P C -0.369 176.910 177.300 -0.036 0.000 1.247 204 P CA 0.009 63.091 63.100 -0.031 0.000 0.876 204 P CB -0.102 31.576 31.700 -0.037 0.000 0.928 205 I N 4.556 125.104 120.570 -0.035 0.000 2.574 205 I HA -0.010 4.160 4.170 -0.000 0.000 0.291 205 I C 1.151 177.235 176.117 -0.056 0.000 1.131 205 I CA 0.059 61.337 61.300 -0.038 0.000 1.352 205 I CB -0.253 37.726 38.000 -0.035 0.000 1.431 205 I HN 0.166 nan 8.210 nan 0.000 0.543 206 V N 4.114 123.997 119.914 -0.053 0.000 3.193 206 V HA 0.722 4.842 4.120 -0.000 0.000 0.320 206 V C -0.316 175.746 176.094 -0.052 0.000 1.112 206 V CA -0.718 61.541 62.300 -0.069 0.000 1.026 206 V CB 2.087 33.871 31.823 -0.065 0.000 1.128 206 V HN 0.694 nan 8.190 nan 0.000 0.452 207 K N 0.197 120.564 120.400 -0.056 0.000 2.583 207 K HA 0.702 5.022 4.320 -0.000 0.000 0.260 207 K C -1.272 175.337 176.600 0.015 0.000 0.931 207 K CA -0.083 56.193 56.287 -0.017 0.000 0.849 207 K CB 2.309 34.797 32.500 -0.019 0.000 1.347 207 K HN 1.114 nan 8.250 nan 0.000 0.425 208 S N 1.092 116.839 115.700 0.078 0.000 2.752 208 S HA 0.859 5.329 4.470 -0.000 0.000 0.284 208 S C -1.615 173.156 174.600 0.285 0.000 1.189 208 S CA -0.964 57.317 58.200 0.135 0.000 0.835 208 S CB 1.149 64.353 63.200 0.006 0.000 1.192 208 S HN 0.628 nan 8.310 nan 0.000 0.506 209 F N -0.834 119.139 119.950 0.037 0.000 2.978 209 F HA 0.765 5.291 4.527 -0.000 0.000 0.324 209 F C -2.159 173.645 175.800 0.007 0.000 1.157 209 F CA -0.912 57.107 58.000 0.032 0.000 0.879 209 F CB 1.024 40.063 39.000 0.066 0.000 1.364 209 F HN 0.674 nan 8.300 nan 0.000 0.465 210 N N 1.319 120.042 118.700 0.039 0.000 2.406 210 N HA 0.677 5.417 4.740 -0.000 0.000 0.283 210 N C -1.742 173.849 175.510 0.135 0.000 1.074 210 N CA -0.021 52.940 53.050 -0.149 0.000 0.916 210 N CB 1.895 40.259 38.487 -0.204 0.000 1.639 210 N HN 1.752 nan 8.380 nan 0.000 0.485 211 A N 2.195 125.099 122.820 0.140 0.000 2.778 211 A HA 0.258 4.578 4.320 -0.000 0.000 0.249 211 A C -1.293 176.454 177.584 0.273 0.000 1.317 211 A CA -0.836 51.339 52.037 0.230 0.000 1.170 211 A CB -1.174 18.028 19.000 0.336 0.000 1.341 211 A HN 0.692 nan 8.150 nan 0.000 0.785 212 N N 1.573 120.342 118.700 0.115 0.000 2.468 212 N HA 0.380 5.120 4.740 -0.000 0.000 0.265 212 N C -0.134 175.540 175.510 0.273 0.000 1.199 212 N CA 0.644 53.805 53.050 0.185 0.000 0.928 212 N CB 0.653 39.141 38.487 0.001 0.000 1.059 212 N HN 0.753 nan 8.380 nan 0.000 0.467 213 E N 1.812 122.256 120.200 0.407 0.000 2.413 213 E HA 0.629 4.979 4.350 -0.000 0.000 0.277 213 E C -1.385 175.314 176.600 0.165 0.000 0.958 213 E CA -0.864 55.668 56.400 0.220 0.000 0.779 213 E CB 1.094 30.895 29.700 0.169 0.000 1.278 213 E HN 0.744 nan 8.360 nan 0.000 0.456 214 C N 0.000 119.356 119.300 0.093 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.048 59.018 0.051 0.000 1.963 214 C CB 0.000 27.782 27.740 0.070 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568