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 3f7y_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FSCRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYCQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 2 I N 1.028 121.582 120.570 -0.027 0.000 2.452 2 I HA 0.090 4.260 4.170 0.000 0.000 0.287 2 I C 0.135 176.235 176.117 -0.028 0.000 1.079 2 I CA -0.429 60.858 61.300 -0.022 0.000 1.387 2 I CB 0.401 38.382 38.000 -0.032 0.000 1.404 2 I HN 0.149 nan 8.210 nan 0.000 0.522 3 L N 8.559 129.778 121.223 -0.007 0.000 2.276 3 L HA 0.412 4.752 4.340 0.000 0.000 0.286 3 L C -0.859 176.015 176.870 0.006 0.000 1.061 3 L CA -0.209 54.632 54.840 0.002 0.000 0.807 3 L CB 0.895 42.963 42.059 0.015 0.000 1.177 3 L HN 0.344 nan 8.230 nan 0.000 0.429 4 L N 5.090 126.315 121.223 0.003 0.000 2.280 4 L HA 0.492 4.832 4.340 0.000 0.000 0.287 4 L C 0.054 176.946 176.870 0.038 0.000 1.023 4 L CA 0.057 54.900 54.840 0.004 0.000 0.819 4 L CB 1.249 43.282 42.059 -0.044 0.000 1.212 4 L HN 0.618 nan 8.230 nan 0.000 0.420 5 T N 3.669 118.257 114.554 0.056 0.000 2.749 5 T HA 0.419 4.769 4.350 0.000 0.000 0.287 5 T C -0.011 174.748 174.700 0.098 0.000 0.970 5 T CA -0.411 61.732 62.100 0.072 0.000 0.980 5 T CB 0.653 69.561 68.868 0.067 0.000 0.924 5 T HN 0.392 nan 8.240 nan 0.000 0.456 6 Q N 2.251 122.114 119.800 0.106 0.000 2.425 6 Q HA 0.543 4.883 4.340 0.000 0.000 0.254 6 Q C -0.685 175.392 176.000 0.128 0.000 1.032 6 Q CA -0.459 55.432 55.803 0.147 0.000 0.798 6 Q CB 1.523 30.354 28.738 0.155 0.000 1.210 6 Q HN 0.581 nan 8.270 nan 0.000 0.491 7 S N 3.034 118.810 115.700 0.126 0.000 2.547 7 S HA 0.644 5.114 4.470 0.000 0.000 0.281 7 S C -2.468 172.183 174.600 0.085 0.000 1.118 7 S CA -1.257 56.999 58.200 0.093 0.000 0.947 7 S CB 1.194 64.436 63.200 0.069 0.000 1.053 7 S HN 0.412 nan 8.310 nan 0.000 0.482 8 P HA 0.311 nan 4.420 nan 0.000 0.274 8 P C 0.394 177.742 177.300 0.080 0.000 1.246 8 P CA -0.411 62.722 63.100 0.055 0.000 0.795 8 P CB 0.891 32.608 31.700 0.028 0.000 1.006 9 A N 1.367 124.228 122.820 0.069 0.000 2.066 9 A HA 0.085 4.405 4.320 0.000 0.000 0.218 9 A C 0.953 178.589 177.584 0.086 0.000 1.157 9 A CA 0.992 53.074 52.037 0.075 0.000 0.670 9 A CB -0.546 18.488 19.000 0.056 0.000 0.804 9 A HN 0.505 nan 8.150 nan 0.000 0.453 10 I N -1.103 119.511 120.570 0.073 0.000 2.619 10 I HA 0.489 4.659 4.170 0.000 0.000 0.292 10 I C -1.077 175.067 176.117 0.046 0.000 1.100 10 I CA -0.451 60.896 61.300 0.077 0.000 1.043 10 I CB 2.179 40.218 38.000 0.065 0.000 1.239 10 I HN 0.003 nan 8.210 nan 0.000 0.420 11 L N 4.826 126.071 121.223 0.037 0.000 2.376 11 L HA 0.659 4.999 4.340 0.000 0.000 0.275 11 L C -0.686 176.169 176.870 -0.025 0.000 0.987 11 L CA 0.045 54.857 54.840 -0.047 0.000 0.828 11 L CB 1.770 43.711 42.059 -0.197 0.000 1.249 11 L HN 0.584 nan 8.230 nan 0.000 0.409 12 S N 3.724 119.412 115.700 -0.020 0.000 2.433 12 S HA 0.782 5.252 4.470 0.000 0.000 0.310 12 S C -0.696 173.889 174.600 -0.025 0.000 1.097 12 S CA -0.494 57.711 58.200 0.009 0.000 1.103 12 S CB 1.640 64.863 63.200 0.038 0.000 0.992 12 S HN 0.514 nan 8.310 nan 0.000 0.469 13 V N 2.802 122.701 119.914 -0.024 0.000 3.078 13 V HA 0.683 4.803 4.120 0.000 0.000 0.311 13 V C -0.454 175.622 176.094 -0.030 0.000 1.138 13 V CA -0.508 61.763 62.300 -0.048 0.000 1.007 13 V CB 2.535 34.304 31.823 -0.091 0.000 1.045 13 V HN 0.829 nan 8.190 nan 0.000 0.432 14 S N 4.369 120.044 115.700 -0.041 0.000 2.646 14 S HA 0.573 5.043 4.470 0.000 0.000 0.276 14 S C -2.690 171.878 174.600 -0.053 0.000 1.222 14 S CA -0.907 57.268 58.200 -0.043 0.000 1.014 14 S CB 1.407 64.584 63.200 -0.039 0.000 0.991 14 S HN 0.748 nan 8.310 nan 0.000 0.533 15 P HA 0.141 nan 4.420 nan 0.000 0.265 15 P C 0.883 178.150 177.300 -0.055 0.000 1.187 15 P CA 1.034 64.100 63.100 -0.057 0.000 0.766 15 P CB 0.153 31.816 31.700 -0.061 0.000 0.820 16 G N 1.148 109.914 108.800 -0.058 0.000 2.189 16 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 16 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 16 G C 0.219 175.079 174.900 -0.067 0.000 0.975 16 G CA 0.148 45.212 45.100 -0.060 0.000 0.644 16 G HN 0.635 nan 8.290 nan 0.000 0.537 17 E N 0.107 120.264 120.200 -0.072 0.000 2.319 17 E HA 0.504 4.854 4.350 0.000 0.000 0.268 17 E C 0.655 177.194 176.600 -0.102 0.000 1.050 17 E CA -0.989 55.364 56.400 -0.079 0.000 0.878 17 E CB 0.538 30.194 29.700 -0.074 0.000 1.066 17 E HN 0.342 nan 8.360 nan 0.000 0.406 18 R N 2.572 123.010 120.500 -0.104 0.000 2.438 18 R HA 0.312 4.652 4.340 0.000 0.000 0.287 18 R C -1.154 175.053 176.300 -0.155 0.000 1.077 18 R CA -0.323 55.702 56.100 -0.125 0.000 1.034 18 R CB 1.100 31.337 30.300 -0.105 0.000 0.993 18 R HN 0.328 nan 8.270 nan 0.000 0.459 19 V N 2.643 122.437 119.914 -0.200 0.000 2.962 19 V HA 0.532 4.652 4.120 0.000 0.000 0.313 19 V C -1.306 174.588 176.094 -0.333 0.000 1.099 19 V CA -0.403 61.719 62.300 -0.297 0.000 0.971 19 V CB 2.711 34.299 31.823 -0.392 0.000 1.028 19 V HN 0.897 nan 8.190 nan 0.000 0.430 20 S N 5.286 120.747 115.700 -0.398 0.000 2.647 20 S HA 0.682 5.152 4.470 0.000 0.000 0.300 20 S C -1.121 173.254 174.600 -0.374 0.000 1.129 20 S CA -0.261 57.762 58.200 -0.296 0.000 1.029 20 S CB 1.124 64.232 63.200 -0.153 0.000 1.007 20 S HN 0.515 nan 8.310 nan 0.000 0.484 21 F N 1.735 121.567 119.950 -0.198 0.000 2.399 21 F HA 0.588 5.115 4.527 0.000 0.000 0.334 21 F C 1.000 176.823 175.800 0.038 0.000 1.097 21 F CA -0.527 57.409 58.000 -0.105 0.000 1.076 21 F CB 1.361 40.245 39.000 -0.193 0.000 1.162 21 F HN 0.438 nan 8.300 nan 0.000 0.495 22 S N 2.046 117.943 115.700 0.329 0.000 2.509 22 S HA 0.643 5.113 4.470 0.000 0.000 0.297 22 S C -1.159 173.709 174.600 0.446 0.000 1.118 22 S CA -0.500 57.899 58.200 0.333 0.000 1.074 22 S CB 1.082 64.392 63.200 0.182 0.000 1.038 22 S HN 0.857 nan 8.310 nan 0.000 0.498 23 C N 6.197 125.769 119.300 0.452 0.000 2.505 23 C HA 0.701 5.161 4.460 0.000 0.000 0.342 23 C C -0.682 174.489 174.990 0.302 0.000 1.121 23 C CA -0.637 58.576 59.018 0.324 0.000 1.306 23 C CB 0.243 28.093 27.740 0.183 0.000 1.897 23 C HN 1.072 nan 8.230 nan 0.000 0.446 24 R N 4.649 125.267 120.500 0.197 0.000 2.437 24 R HA 0.755 5.095 4.340 0.000 0.000 0.310 24 R C -0.370 176.013 176.300 0.138 0.000 0.955 24 R CA -0.128 56.076 56.100 0.172 0.000 0.851 24 R CB 1.534 31.899 30.300 0.110 0.000 1.161 24 R HN 0.903 nan 8.270 nan 0.000 0.446 25 A N 2.296 125.218 122.820 0.170 0.000 2.310 25 A HA 0.252 4.572 4.320 0.000 0.000 0.299 25 A C 0.987 178.617 177.584 0.077 0.000 1.147 25 A CA -0.331 51.772 52.037 0.110 0.000 0.818 25 A CB 1.112 20.200 19.000 0.145 0.000 1.096 25 A HN 0.983 nan 8.150 nan 0.000 0.495 26 S N 0.908 116.637 115.700 0.049 0.000 2.469 26 S HA -0.049 4.421 4.470 0.000 0.000 0.238 26 S C 0.600 175.224 174.600 0.040 0.000 0.998 26 S CA 1.194 59.417 58.200 0.039 0.000 0.957 26 S CB -0.550 62.667 63.200 0.028 0.000 0.764 26 S HN 0.930 nan 8.310 nan 0.000 0.514 27 Q N -0.482 119.347 119.800 0.048 0.000 2.534 27 Q HA 0.586 4.926 4.340 0.000 0.000 0.290 27 Q C -1.088 174.951 176.000 0.066 0.000 0.991 27 Q CA -0.926 54.905 55.803 0.047 0.000 0.783 27 Q CB 1.105 29.867 28.738 0.039 0.000 1.470 27 Q HN -0.022 nan 8.270 nan 0.000 0.406 28 S N 1.112 116.850 115.700 0.062 0.000 2.525 28 S HA 0.186 4.657 4.470 0.000 0.000 0.285 28 S C 0.693 175.349 174.600 0.093 0.000 1.283 28 S CA -0.426 57.822 58.200 0.081 0.000 1.072 28 S CB -0.015 63.218 63.200 0.056 0.000 0.867 28 S HN 0.584 nan 8.310 nan 0.000 0.492 29 I N 3.067 123.722 120.570 0.142 0.000 3.707 29 I HA 0.394 4.564 4.170 0.000 0.000 0.330 29 I C 1.014 177.208 176.117 0.129 0.000 1.572 29 I CA 0.089 61.448 61.300 0.100 0.000 1.104 29 I CB -1.183 36.830 38.000 0.022 0.000 1.240 29 I HN 0.842 nan 8.210 nan 0.000 0.475 30 G N 2.843 111.740 108.800 0.162 0.000 2.629 30 G HA2 -0.406 3.554 3.960 0.000 0.000 0.313 30 G HA3 -0.406 3.554 3.960 0.000 0.000 0.313 30 G C 0.629 175.689 174.900 0.267 0.000 1.217 30 G CA 1.582 46.779 45.100 0.161 0.000 0.994 30 G HN 0.775 nan 8.290 nan 0.000 0.549 31 T N -2.643 112.027 114.554 0.193 0.000 3.252 31 T HA 0.439 4.789 4.350 0.000 0.000 0.286 31 T C 0.072 174.782 174.700 0.016 0.000 1.013 31 T CA 0.791 63.024 62.100 0.221 0.000 0.914 31 T CB 0.598 69.594 68.868 0.214 0.000 1.131 31 T HN 0.329 nan 8.240 nan 0.000 0.529 32 D N 1.967 122.310 120.400 -0.096 0.000 3.032 32 D HA 0.320 4.960 4.640 0.000 0.000 0.241 32 D C -0.439 175.424 176.300 -0.727 0.000 1.196 32 D CA -0.080 53.749 54.000 -0.283 0.000 0.927 32 D CB 0.028 40.752 40.800 -0.128 0.000 1.129 32 D HN 0.413 nan 8.370 nan 0.000 0.458 33 I N 0.787 120.796 120.570 -0.934 0.000 2.569 33 I HA 0.222 4.392 4.170 0.000 0.000 0.296 33 I C -0.943 174.494 176.117 -1.133 0.000 1.028 33 I CA -0.654 59.982 61.300 -1.106 0.000 1.082 33 I CB 1.478 38.695 38.000 -1.304 0.000 1.264 33 I HN 0.029 nan 8.210 nan 0.000 0.429 34 H N 4.592 123.334 119.070 -0.547 0.000 2.717 34 H HA 0.361 4.917 4.556 0.000 0.000 0.366 34 H C -1.708 173.299 175.328 -0.535 0.000 1.132 34 H CA -0.556 55.211 56.048 -0.467 0.000 1.180 34 H CB 1.181 30.654 29.762 -0.481 0.000 1.678 34 H HN 0.545 nan 8.280 nan 0.000 0.537 35 W N 1.693 122.819 121.300 -0.291 0.000 2.573 35 W HA 0.454 5.114 4.660 0.000 0.000 0.326 35 W C -0.867 175.386 176.519 -0.442 0.000 1.049 35 W CA -0.499 56.722 57.345 -0.207 0.000 1.220 35 W CB 1.035 30.444 29.460 -0.085 0.000 1.373 35 W HN 0.400 nan 8.180 nan 0.000 0.507 36 Y N 0.984 121.451 120.300 0.279 0.000 2.499 36 Y HA 0.384 4.934 4.550 0.000 0.000 0.347 36 Y C -0.059 175.869 175.900 0.047 0.000 0.987 36 Y CA -1.462 56.713 58.100 0.126 0.000 1.044 36 Y CB 1.989 40.503 38.460 0.091 0.000 1.245 36 Y HN 0.309 nan 8.280 nan 0.000 0.461 37 Q N 2.584 122.394 119.800 0.017 0.000 2.312 37 Q HA 0.402 4.742 4.340 0.000 0.000 0.263 37 Q C -1.487 174.415 176.000 -0.163 0.000 0.995 37 Q CA -0.863 54.753 55.803 -0.312 0.000 0.853 37 Q CB 1.827 30.336 28.738 -0.382 0.000 1.300 37 Q HN 0.820 nan 8.270 nan 0.000 0.448 38 Q N 4.281 123.965 119.800 -0.194 0.000 2.337 38 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 38 Q C -1.189 174.757 176.000 -0.090 0.000 0.982 38 Q CA -0.494 55.263 55.803 -0.077 0.000 0.734 38 Q CB 1.265 30.019 28.738 0.028 0.000 1.272 38 Q HN 0.633 nan 8.270 nan 0.000 0.461 39 R N 1.127 121.581 120.500 -0.077 0.000 2.577 39 R HA 0.295 4.635 4.340 0.000 0.000 0.269 39 R C -0.151 176.134 176.300 -0.025 0.000 1.084 39 R CA -0.380 55.691 56.100 -0.049 0.000 1.163 39 R CB 0.605 30.883 30.300 -0.036 0.000 1.100 39 R HN 0.536 nan 8.270 nan 0.000 0.547 40 T N 3.306 117.853 114.554 -0.012 0.000 2.849 40 T HA -0.070 4.280 4.350 0.000 0.000 0.289 40 T C 0.641 175.335 174.700 -0.011 0.000 1.010 40 T CA 0.393 62.492 62.100 -0.003 0.000 1.161 40 T CB -0.143 68.726 68.868 0.001 0.000 0.989 40 T HN 0.634 nan 8.240 nan 0.000 0.523 41 N N 0.240 118.934 118.700 -0.009 0.000 2.713 41 N HA -0.144 4.596 4.740 0.000 0.000 0.251 41 N C 0.376 175.871 175.510 -0.025 0.000 1.117 41 N CA 1.345 54.385 53.050 -0.016 0.000 0.770 41 N CB -1.191 37.288 38.487 -0.013 0.000 1.137 41 N HN 0.845 nan 8.380 nan 0.000 0.566 42 G N -0.652 108.129 108.800 -0.031 0.000 2.597 42 G HA2 0.645 4.605 3.960 0.000 0.000 0.317 42 G HA3 0.645 4.605 3.960 0.000 0.000 0.317 42 G C -0.078 174.791 174.900 -0.051 0.000 1.230 42 G CA 0.202 45.280 45.100 -0.037 0.000 0.996 42 G HN 0.232 nan 8.290 nan 0.000 0.490 43 S N -0.132 115.536 115.700 -0.054 0.000 2.646 43 S HA 0.663 5.134 4.470 0.000 0.000 0.276 43 S C -2.680 171.877 174.600 -0.071 0.000 1.222 43 S CA -1.097 57.059 58.200 -0.072 0.000 1.014 43 S CB 1.563 64.725 63.200 -0.063 0.000 0.991 43 S HN 0.320 nan 8.310 nan 0.000 0.533 44 P HA 0.291 nan 4.420 nan 0.000 0.269 44 P C -0.719 176.597 177.300 0.027 0.000 1.209 44 P CA -0.233 62.828 63.100 -0.065 0.000 0.776 44 P CB 0.353 31.927 31.700 -0.210 0.000 0.876 45 R N 2.629 123.185 120.500 0.093 0.000 2.532 45 R HA 0.401 4.741 4.340 0.000 0.000 0.297 45 R C -1.145 175.216 176.300 0.101 0.000 0.984 45 R CA -1.073 55.075 56.100 0.079 0.000 0.884 45 R CB 0.783 31.073 30.300 -0.017 0.000 1.182 45 R HN 0.325 nan 8.270 nan 0.000 0.442 46 L N 5.534 126.803 121.223 0.078 0.000 2.513 46 L HA 0.088 4.428 4.340 0.000 0.000 0.272 46 L C -0.118 176.643 176.870 -0.182 0.000 1.187 46 L CA 0.787 55.526 54.840 -0.168 0.000 0.895 46 L CB 0.618 42.593 42.059 -0.140 0.000 1.147 46 L HN 0.852 nan 8.230 nan 0.000 0.483 47 L N 5.284 126.370 121.223 -0.228 0.000 2.433 47 L HA 0.361 4.701 4.340 0.000 0.000 0.200 47 L C 0.189 176.992 176.870 -0.113 0.000 1.059 47 L CA 0.141 54.850 54.840 -0.217 0.000 0.835 47 L CB 0.159 42.049 42.059 -0.282 0.000 1.076 47 L HN 0.467 nan 8.230 nan 0.000 0.481 48 I N 0.355 120.896 120.570 -0.048 0.000 2.722 48 I HA 0.235 4.405 4.170 0.000 0.000 0.295 48 I C -1.071 175.075 176.117 0.049 0.000 1.161 48 I CA -0.651 60.679 61.300 0.050 0.000 1.032 48 I CB 2.563 40.647 38.000 0.140 0.000 1.244 48 I HN 0.032 nan 8.210 nan 0.000 0.421 49 K N 4.062 124.513 120.400 0.084 0.000 2.328 49 K HA 0.551 4.871 4.320 0.000 0.000 0.246 49 K C -1.000 175.728 176.600 0.213 0.000 0.955 49 K CA -0.763 55.585 56.287 0.102 0.000 0.817 49 K CB 1.364 33.853 32.500 -0.019 0.000 1.208 49 K HN 0.508 nan 8.250 nan 0.000 0.432 50 Y N 0.895 121.330 120.300 0.225 0.000 3.037 50 Y HA -0.338 4.212 4.550 0.000 0.000 0.204 50 Y C 1.081 177.004 175.900 0.038 0.000 1.275 50 Y CA 0.857 58.977 58.100 0.035 0.000 1.066 50 Y CB -2.447 36.063 38.460 0.084 0.000 1.305 50 Y HN 1.064 nan 8.280 nan 0.000 0.499 51 A N -1.389 121.483 122.820 0.087 0.000 3.292 51 A HA -0.406 3.914 4.320 0.000 0.000 0.241 51 A C 1.679 179.419 177.584 0.259 0.000 0.569 51 A CA 2.759 54.931 52.037 0.225 0.000 1.149 51 A CB -2.053 17.143 19.000 0.327 0.000 1.321 51 A HN 1.760 nan 8.150 nan 0.000 0.679 52 S N -1.262 114.563 115.700 0.209 0.000 2.911 52 S HA 0.380 4.850 4.470 0.000 0.000 0.261 52 S C -0.201 174.481 174.600 0.137 0.000 1.021 52 S CA 0.514 58.810 58.200 0.160 0.000 1.222 52 S CB 0.100 63.380 63.200 0.134 0.000 1.171 52 S HN 0.635 nan 8.310 nan 0.000 0.669 53 E N 2.458 122.757 120.200 0.165 0.000 2.289 53 E HA 0.422 4.772 4.350 0.000 0.000 0.278 53 E C -0.529 176.137 176.600 0.110 0.000 1.032 53 E CA -0.254 56.231 56.400 0.141 0.000 0.854 53 E CB 1.069 30.884 29.700 0.192 0.000 1.046 53 E HN 0.294 nan 8.360 nan 0.000 0.409 54 S N 2.790 118.539 115.700 0.083 0.000 2.585 54 S HA 0.189 4.659 4.470 0.000 0.000 0.273 54 S C 0.186 174.816 174.600 0.051 0.000 1.339 54 S CA -0.386 57.853 58.200 0.065 0.000 1.028 54 S CB 0.462 63.697 63.200 0.059 0.000 0.906 54 S HN 0.322 nan 8.310 nan 0.000 0.528 55 I N 2.360 122.948 120.570 0.031 0.000 2.433 55 I HA 0.243 4.413 4.170 0.000 0.000 0.292 55 I C 0.650 176.776 176.117 0.016 0.000 1.001 55 I CA -0.663 60.645 61.300 0.013 0.000 1.119 55 I CB 1.468 39.456 38.000 -0.020 0.000 1.289 55 I HN 0.715 nan 8.210 nan 0.000 0.438 56 S N 3.362 119.072 115.700 0.017 0.000 2.549 56 S HA 0.460 4.930 4.470 0.000 0.000 0.286 56 S C 1.060 175.667 174.600 0.013 0.000 1.314 56 S CA 0.361 58.572 58.200 0.018 0.000 1.062 56 S CB 1.106 64.316 63.200 0.017 0.000 0.865 56 S HN 1.289 nan 8.310 nan 0.000 0.498 57 G N 1.994 110.805 108.800 0.019 0.000 2.232 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.226 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.226 57 G C -0.004 174.909 174.900 0.023 0.000 0.996 57 G CA -0.055 45.055 45.100 0.017 0.000 0.626 57 G HN 0.693 nan 8.290 nan 0.000 0.509 58 I N 2.479 123.064 120.570 0.024 0.000 2.365 58 I HA 0.351 4.521 4.170 0.000 0.000 0.291 58 I C -1.731 174.462 176.117 0.126 0.000 1.004 58 I CA -2.687 58.636 61.300 0.039 0.000 1.311 58 I CB 0.533 38.518 38.000 -0.024 0.000 1.401 58 I HN -0.106 nan 8.210 nan 0.000 0.491 59 P HA 0.017 nan 4.420 nan 0.000 0.265 59 P C 0.966 178.387 177.300 0.203 0.000 1.187 59 P CA 0.078 63.301 63.100 0.205 0.000 0.766 59 P CB 0.502 32.346 31.700 0.241 0.000 0.820 60 S N 3.136 118.897 115.700 0.102 0.000 2.440 60 S HA -0.247 4.223 4.470 0.000 0.000 0.238 60 S C 1.818 176.441 174.600 0.038 0.000 1.010 60 S CA 0.807 59.048 58.200 0.069 0.000 0.972 60 S CB -0.593 62.628 63.200 0.034 0.000 0.774 60 S HN 0.456 nan 8.310 nan 0.000 0.501 61 R N 0.190 120.683 120.500 -0.010 0.000 2.139 61 R HA -0.025 4.315 4.340 0.000 0.000 0.243 61 R C -0.463 175.689 176.300 -0.247 0.000 1.145 61 R CA 0.888 56.889 56.100 -0.166 0.000 0.976 61 R CB -0.241 29.889 30.300 -0.284 0.000 0.866 61 R HN 0.457 nan 8.270 nan 0.000 0.449 62 F N 0.506 120.449 119.950 -0.012 0.000 2.410 62 F HA 0.189 4.716 4.527 0.000 0.000 0.348 62 F C 0.404 176.182 175.800 -0.037 0.000 1.106 62 F CA -0.031 57.951 58.000 -0.030 0.000 1.163 62 F CB 1.653 40.644 39.000 -0.015 0.000 1.129 62 F HN -0.019 nan 8.300 nan 0.000 0.516 63 S N 1.380 117.144 115.700 0.107 0.000 2.570 63 S HA 0.918 5.388 4.470 0.000 0.000 0.270 63 S C -0.773 173.826 174.600 -0.002 0.000 1.149 63 S CA -0.753 57.478 58.200 0.051 0.000 0.837 63 S CB 1.699 64.911 63.200 0.020 0.000 1.124 63 S HN 0.941 nan 8.310 nan 0.000 0.465 64 G N 0.177 108.992 108.800 0.025 0.000 2.574 64 G HA2 0.806 4.766 3.960 0.000 0.000 0.299 64 G HA3 0.806 4.766 3.960 0.000 0.000 0.299 64 G C -0.788 174.171 174.900 0.097 0.000 1.298 64 G CA -0.391 44.728 45.100 0.031 0.000 0.952 64 G HN 1.749 nan 8.290 nan 0.000 0.477 65 S N -1.349 114.437 115.700 0.142 0.000 2.625 65 S HA 0.939 5.409 4.470 0.000 0.000 0.271 65 S C -0.117 174.590 174.600 0.179 0.000 1.161 65 S CA 0.148 58.428 58.200 0.133 0.000 0.820 65 S CB 1.577 64.813 63.200 0.061 0.000 1.137 65 S HN 2.728 nan 8.310 nan 0.000 0.470 66 G N 0.018 108.867 108.800 0.082 0.000 2.515 66 G HA2 0.457 4.417 3.960 0.000 0.000 0.686 66 G HA3 0.457 4.417 3.960 0.000 0.000 0.686 66 G C -0.552 174.277 174.900 -0.118 0.000 1.274 66 G CA 0.090 45.131 45.100 -0.098 0.000 0.874 66 G HN 2.461 nan 8.290 nan 0.000 0.631 67 S N -0.760 114.682 115.700 -0.429 0.000 2.578 67 S HA 1.000 5.470 4.470 0.000 0.000 0.272 67 S C 0.909 175.305 174.600 -0.341 0.000 1.145 67 S CA 0.739 58.827 58.200 -0.186 0.000 0.835 67 S CB 1.348 64.553 63.200 0.008 0.000 1.104 67 S HN 3.198 nan 8.310 nan 0.000 0.458 68 G N 1.586 110.361 108.800 -0.042 0.000 2.866 68 G HA2 -0.264 3.696 3.960 0.000 0.000 0.274 68 G HA3 -0.264 3.696 3.960 0.000 0.000 0.274 68 G C 0.852 175.772 174.900 0.033 0.000 1.413 68 G CA 1.165 46.253 45.100 -0.020 0.000 0.997 68 G HN 2.248 nan 8.290 nan 0.000 0.559 69 T N -2.334 112.163 114.554 -0.095 0.000 2.959 69 T HA 0.393 4.743 4.350 0.000 0.000 0.254 69 T C 0.162 174.834 174.700 -0.046 0.000 1.003 69 T CA 1.142 63.264 62.100 0.037 0.000 0.950 69 T CB 0.667 69.553 68.868 0.029 0.000 1.090 69 T HN 0.464 nan 8.240 nan 0.000 0.503 70 D N 0.993 121.161 120.400 -0.386 0.000 2.408 70 D HA 0.547 5.187 4.640 0.000 0.000 0.243 70 D C -1.388 174.535 176.300 -0.628 0.000 1.075 70 D CA -0.277 53.546 54.000 -0.296 0.000 0.832 70 D CB 1.568 42.282 40.800 -0.144 0.000 1.162 70 D HN 0.217 nan 8.370 nan 0.000 0.515 71 F N 0.132 120.166 119.950 0.141 0.000 2.577 71 F HA 0.466 4.993 4.527 0.000 0.000 0.318 71 F C 0.539 176.528 175.800 0.315 0.000 1.065 71 F CA -0.603 57.533 58.000 0.226 0.000 0.929 71 F CB 2.273 41.434 39.000 0.267 0.000 1.237 71 F HN -0.082 nan 8.300 nan 0.000 0.468 72 T N 2.702 117.517 114.554 0.435 0.000 2.916 72 T HA 0.547 4.897 4.350 0.000 0.000 0.298 72 T C -1.755 172.916 174.700 -0.047 0.000 1.031 72 T CA -0.476 61.750 62.100 0.209 0.000 0.993 72 T CB 1.866 70.782 68.868 0.080 0.000 1.045 72 T HN 0.465 nan 8.240 nan 0.000 0.454 73 L N 2.691 123.649 121.223 -0.442 0.000 2.305 73 L HA 0.793 5.133 4.340 0.000 0.000 0.284 73 L C -0.600 176.136 176.870 -0.223 0.000 1.013 73 L CA 0.115 54.505 54.840 -0.750 0.000 0.819 73 L CB 1.428 42.455 42.059 -1.720 0.000 1.227 73 L HN 0.607 nan 8.230 nan 0.000 0.417 74 S N 5.036 120.652 115.700 -0.139 0.000 2.532 74 S HA 0.798 5.268 4.470 0.000 0.000 0.301 74 S C -0.922 173.615 174.600 -0.105 0.000 1.083 74 S CA -0.378 57.769 58.200 -0.090 0.000 1.025 74 S CB 1.605 64.752 63.200 -0.089 0.000 1.056 74 S HN 0.436 nan 8.310 nan 0.000 0.494 75 I N 2.806 123.277 120.570 -0.164 0.000 2.439 75 I HA 0.339 4.509 4.170 0.000 0.000 0.285 75 I C -0.710 175.262 176.117 -0.241 0.000 1.021 75 I CA -0.623 60.487 61.300 -0.317 0.000 1.091 75 I CB 1.322 39.107 38.000 -0.359 0.000 1.242 75 I HN 0.414 nan 8.210 nan 0.000 0.439 76 N N 3.864 122.427 118.700 -0.228 0.000 2.408 76 N HA 0.393 5.133 4.740 0.000 0.000 0.257 76 N C -0.095 175.321 175.510 -0.157 0.000 1.064 76 N CA 0.049 53.005 53.050 -0.157 0.000 0.952 76 N CB 0.772 39.189 38.487 -0.117 0.000 1.093 76 N HN 0.602 nan 8.380 nan 0.000 0.490 77 S N 0.951 116.574 115.700 -0.128 0.000 3.590 77 S HA -0.142 4.328 4.470 0.000 0.000 0.527 77 S C -0.195 174.331 174.600 -0.122 0.000 0.745 77 S CA -0.419 57.716 58.200 -0.107 0.000 1.392 77 S CB -1.010 62.138 63.200 -0.087 0.000 0.906 77 S HN 0.320 nan 8.310 nan 0.000 0.760 78 V N 5.272 125.117 119.914 -0.115 0.000 2.843 78 V HA 0.429 4.549 4.120 0.000 0.000 0.305 78 V C 0.738 176.795 176.094 -0.062 0.000 1.065 78 V CA 0.888 63.129 62.300 -0.099 0.000 1.116 78 V CB 1.094 32.871 31.823 -0.077 0.000 0.968 78 V HN 0.836 nan 8.190 nan 0.000 0.487 79 E N 2.014 122.192 120.200 -0.037 0.000 2.416 79 E HA 0.467 4.817 4.350 0.000 0.000 0.273 79 E C 0.439 177.045 176.600 0.010 0.000 0.935 79 E CA -0.625 55.764 56.400 -0.019 0.000 0.784 79 E CB 1.632 31.321 29.700 -0.018 0.000 1.301 79 E HN 0.262 nan 8.360 nan 0.000 0.454 80 S N 0.655 116.355 115.700 -0.000 0.000 2.389 80 S HA -0.312 4.158 4.470 0.000 0.000 0.231 80 S C 1.530 176.149 174.600 0.033 0.000 1.052 80 S CA 2.266 60.468 58.200 0.004 0.000 1.053 80 S CB -0.628 62.562 63.200 -0.018 0.000 0.886 80 S HN 0.750 nan 8.310 nan 0.000 0.456 81 E N 0.986 121.213 120.200 0.044 0.000 2.401 81 E HA -0.170 4.180 4.350 0.000 0.000 0.199 81 E C 0.525 177.204 176.600 0.132 0.000 1.023 81 E CA 1.227 57.669 56.400 0.070 0.000 0.859 81 E CB -0.247 29.495 29.700 0.071 0.000 0.780 81 E HN 0.422 nan 8.360 nan 0.000 0.523 82 D N 0.946 121.445 120.400 0.166 0.000 2.349 82 D HA 0.088 4.728 4.640 0.000 0.000 0.224 82 D C 0.451 176.944 176.300 0.321 0.000 1.029 82 D CA 0.195 54.376 54.000 0.302 0.000 0.879 82 D CB 0.082 41.035 40.800 0.255 0.000 0.906 82 D HN 0.299 nan 8.370 nan 0.000 0.528 83 I N 1.486 122.167 120.570 0.186 0.000 2.581 83 I HA 0.184 4.354 4.170 0.000 0.000 0.285 83 I C 0.645 176.844 176.117 0.136 0.000 1.129 83 I CA 0.209 61.608 61.300 0.165 0.000 1.397 83 I CB 0.250 38.292 38.000 0.070 0.000 1.399 83 I HN -0.072 nan 8.210 nan 0.000 0.537 84 A N 5.633 128.559 122.820 0.176 0.000 2.361 84 A HA 0.397 4.717 4.320 0.000 0.000 0.297 84 A C -1.449 176.140 177.584 0.008 0.000 1.036 84 A CA -0.859 51.184 52.037 0.010 0.000 0.589 84 A CB 0.699 19.595 19.000 -0.174 0.000 1.418 84 A HN 0.641 nan 8.150 nan 0.000 0.539 85 N N -0.491 118.125 118.700 -0.140 0.000 2.473 85 N HA 0.617 5.357 4.740 0.000 0.000 0.291 85 N C -1.858 173.417 175.510 -0.392 0.000 1.083 85 N CA -0.045 52.924 53.050 -0.135 0.000 0.951 85 N CB 0.994 39.425 38.487 -0.092 0.000 1.164 85 N HN 0.476 nan 8.380 nan 0.000 0.480 86 Y N 1.695 121.851 120.300 -0.239 0.000 2.350 86 Y HA 0.377 4.927 4.550 0.000 0.000 0.338 86 Y C -0.909 174.892 175.900 -0.165 0.000 0.961 86 Y CA -0.615 57.382 58.100 -0.172 0.000 1.100 86 Y CB 0.863 39.034 38.460 -0.482 0.000 1.179 86 Y HN 0.430 nan 8.280 nan 0.000 0.454 87 Y N 1.651 122.115 120.300 0.272 0.000 2.446 87 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 87 Y C 0.129 176.105 175.900 0.127 0.000 0.984 87 Y CA -1.399 56.822 58.100 0.202 0.000 1.058 87 Y CB 1.432 39.963 38.460 0.117 0.000 1.220 87 Y HN 0.730 nan 8.280 nan 0.000 0.455 88 C N 1.544 120.814 119.300 -0.051 0.000 2.358 88 C HA 0.836 5.296 4.460 0.000 0.000 0.354 88 C C -0.661 174.237 174.990 -0.153 0.000 1.183 88 C CA -0.663 58.007 59.018 -0.581 0.000 2.150 88 C CB 1.478 28.513 27.740 -1.175 0.000 2.361 88 C HN 0.858 nan 8.230 nan 0.000 0.535 89 Q N 1.493 121.124 119.800 -0.283 0.000 2.320 89 Q HA 0.450 4.790 4.340 0.000 0.000 0.272 89 Q C -1.660 174.074 176.000 -0.444 0.000 1.023 89 Q CA 0.012 55.631 55.803 -0.307 0.000 0.855 89 Q CB 2.386 31.004 28.738 -0.200 0.000 1.367 89 Q HN 1.014 nan 8.270 nan 0.000 0.406 90 Q N 0.738 120.266 119.800 -0.453 0.000 2.266 90 Q HA 0.634 4.974 4.340 0.000 0.000 0.261 90 Q C -0.489 175.227 176.000 -0.473 0.000 0.985 90 Q CA -0.378 55.149 55.803 -0.459 0.000 0.873 90 Q CB 1.909 30.445 28.738 -0.335 0.000 1.306 90 Q HN 0.532 nan 8.270 nan 0.000 0.447 91 S N 0.373 115.794 115.700 -0.465 0.000 2.952 91 S HA 0.173 4.643 4.470 0.000 0.000 0.251 91 S C 0.381 174.938 174.600 -0.071 0.000 1.021 91 S CA -0.116 57.760 58.200 -0.541 0.000 1.067 91 S CB -0.261 62.450 63.200 -0.814 0.000 1.002 91 S HN 0.687 nan 8.310 nan 0.000 0.574 92 N N 2.043 120.713 118.700 -0.049 0.000 2.171 92 N HA 0.083 4.823 4.740 0.000 0.000 0.184 92 N C 0.433 176.012 175.510 0.116 0.000 1.021 92 N CA 0.926 53.999 53.050 0.038 0.000 0.854 92 N CB 0.194 38.685 38.487 0.007 0.000 0.994 92 N HN 0.428 nan 8.380 nan 0.000 0.426 93 R N -1.512 119.063 120.500 0.126 0.000 2.795 93 R HA 0.224 4.564 4.340 0.000 0.000 0.275 93 R C -1.607 174.815 176.300 0.203 0.000 0.981 93 R CA -0.888 55.309 56.100 0.163 0.000 0.917 93 R CB 1.196 31.558 30.300 0.104 0.000 1.202 93 R HN 0.118 nan 8.270 nan 0.000 0.469 94 W N 5.117 126.451 121.300 0.057 0.000 2.272 94 W HA 0.312 4.972 4.660 0.000 0.000 0.318 94 W C -1.804 174.706 176.519 -0.015 0.000 1.255 94 W CA -1.059 56.276 57.345 -0.017 0.000 1.200 94 W CB 0.752 30.165 29.460 -0.078 0.000 1.170 94 W HN 0.375 nan 8.180 nan 0.000 0.549 95 P HA 0.280 nan 4.420 nan 0.000 0.282 95 P C -0.834 176.127 177.300 -0.565 0.000 1.259 95 P CA -0.383 61.788 63.100 -1.548 0.000 0.826 95 P CB 0.965 31.579 31.700 -1.809 0.000 1.064 96 F N 0.614 120.201 119.950 -0.606 0.000 2.553 96 F HA 0.143 4.670 4.527 0.000 0.000 0.356 96 F C 1.445 176.965 175.800 -0.468 0.000 1.142 96 F CA 0.197 57.937 58.000 -0.434 0.000 1.322 96 F CB 0.659 39.424 39.000 -0.392 0.000 1.126 96 F HN 0.339 nan 8.300 nan 0.000 0.599 97 T N -0.296 114.098 114.554 -0.267 0.000 2.896 97 T HA 0.625 4.975 4.350 0.000 0.000 0.297 97 T C -1.057 173.404 174.700 -0.398 0.000 1.108 97 T CA -0.886 61.051 62.100 -0.271 0.000 1.004 97 T CB 1.882 70.663 68.868 -0.144 0.000 1.159 97 T HN 0.237 nan 8.240 nan 0.000 0.499 98 F N 0.242 120.143 119.950 -0.083 0.000 2.492 98 F HA 0.714 5.241 4.527 0.000 0.000 0.327 98 F C 1.161 176.949 175.800 -0.020 0.000 1.079 98 F CA -0.475 57.483 58.000 -0.070 0.000 0.967 98 F CB 1.818 40.759 39.000 -0.098 0.000 1.169 98 F HN 1.029 nan 8.300 nan 0.000 0.472 99 G N -0.162 108.776 108.800 0.230 0.000 2.599 99 G HA2 0.343 4.303 3.960 0.000 0.000 0.264 99 G HA3 0.343 4.303 3.960 0.000 0.000 0.264 99 G C 0.562 175.614 174.900 0.252 0.000 1.200 99 G CA -0.161 45.033 45.100 0.156 0.000 0.896 99 G HN 0.733 nan 8.290 nan 0.000 0.536 100 S N -0.988 114.814 115.700 0.170 0.000 2.561 100 S HA 0.389 4.859 4.470 0.000 0.000 0.225 100 S C 1.223 175.889 174.600 0.111 0.000 0.977 100 S CA 0.548 58.851 58.200 0.171 0.000 0.926 100 S CB -0.565 62.698 63.200 0.105 0.000 0.769 100 S HN 2.354 nan 8.310 nan 0.000 0.533 101 G N -0.238 108.541 108.800 -0.034 0.000 2.777 101 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 101 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 101 G C -0.649 174.165 174.900 -0.143 0.000 1.177 101 G CA -0.528 44.305 45.100 -0.444 0.000 0.775 101 G HN 0.461 nan 8.290 nan 0.000 0.613 102 T N 1.935 116.455 114.554 -0.056 0.000 2.848 102 T HA 0.582 4.932 4.350 0.000 0.000 0.285 102 T C 0.059 174.894 174.700 0.226 0.000 0.995 102 T CA -0.586 61.612 62.100 0.163 0.000 0.970 102 T CB 1.786 70.891 68.868 0.394 0.000 0.976 102 T HN 0.767 nan 8.240 nan 0.000 0.441 103 K N 2.733 123.252 120.400 0.199 0.000 2.172 103 K HA 0.580 4.900 4.320 0.000 0.000 0.276 103 K C -0.994 175.789 176.600 0.306 0.000 1.013 103 K CA -0.938 55.485 56.287 0.227 0.000 0.913 103 K CB 0.583 33.164 32.500 0.136 0.000 1.055 103 K HN 0.380 nan 8.250 nan 0.000 0.461 104 L N 3.344 124.801 121.223 0.390 0.000 2.275 104 L HA 0.445 4.785 4.340 0.000 0.000 0.288 104 L C -0.710 176.283 176.870 0.204 0.000 1.046 104 L CA 0.251 55.285 54.840 0.324 0.000 0.805 104 L CB 0.968 43.301 42.059 0.457 0.000 1.193 104 L HN 0.821 nan 8.230 nan 0.000 0.426 105 E N 5.335 125.618 120.200 0.139 0.000 2.210 105 E HA 0.419 4.769 4.350 0.000 0.000 0.266 105 E C -1.479 175.185 176.600 0.108 0.000 0.883 105 E CA -0.808 55.675 56.400 0.138 0.000 0.761 105 E CB 1.373 31.163 29.700 0.150 0.000 1.156 105 E HN 0.522 nan 8.360 nan 0.000 0.412 106 I N 3.904 124.541 120.570 0.112 0.000 2.354 106 I HA 0.253 4.423 4.170 0.000 0.000 0.292 106 I C -0.163 175.999 176.117 0.075 0.000 0.989 106 I CA -0.733 60.602 61.300 0.059 0.000 1.188 106 I CB 1.424 39.429 38.000 0.009 0.000 1.342 106 I HN 0.502 nan 8.210 nan 0.000 0.457 107 K N 7.036 127.457 120.400 0.035 0.000 2.231 107 K HA 0.310 4.630 4.320 0.000 0.000 0.275 107 K C 0.247 176.730 176.600 -0.195 0.000 1.105 107 K CA -0.452 55.847 56.287 0.019 0.000 0.931 107 K CB 0.796 33.350 32.500 0.091 0.000 1.296 107 K HN 0.582 nan 8.250 nan 0.000 0.446 108 R N 0.759 120.923 120.500 -0.560 0.000 2.602 108 R HA 0.629 4.969 4.340 0.000 0.000 0.237 108 R C -0.203 175.830 176.300 -0.445 0.000 1.219 108 R CA -0.897 54.919 56.100 -0.472 0.000 1.121 108 R CB 0.385 30.410 30.300 -0.459 0.000 1.408 108 R HN 0.284 nan 8.270 nan 0.000 0.559 109 A N 0.874 123.559 122.820 -0.226 0.000 2.386 109 A HA 0.147 4.467 4.320 0.000 0.000 0.248 109 A C -0.510 177.084 177.584 0.017 0.000 1.082 109 A CA -0.536 51.458 52.037 -0.071 0.000 0.789 109 A CB -0.009 18.976 19.000 -0.026 0.000 1.025 109 A HN 0.738 nan 8.150 nan 0.000 0.490 110 D N 0.336 120.832 120.400 0.160 0.000 2.423 110 D HA 0.419 5.059 4.640 0.000 0.000 0.238 110 D C 0.070 176.514 176.300 0.241 0.000 1.142 110 D CA 1.347 55.533 54.000 0.310 0.000 0.884 110 D CB 0.987 41.948 40.800 0.267 0.000 1.199 110 D HN 0.731 nan 8.370 nan 0.000 0.438 111 A N 0.762 123.768 122.820 0.310 0.000 2.437 111 A HA 0.621 4.941 4.320 0.000 0.000 0.293 111 A C -0.441 177.228 177.584 0.142 0.000 1.038 111 A CA -0.695 51.460 52.037 0.198 0.000 0.708 111 A CB 1.458 20.561 19.000 0.171 0.000 1.251 111 A HN 0.550 nan 8.150 nan 0.000 0.409 112 A N 3.927 126.797 122.820 0.083 0.000 2.407 112 A HA 0.696 5.016 4.320 0.000 0.000 0.248 112 A C -2.119 175.455 177.584 -0.016 0.000 1.082 112 A CA -1.168 50.863 52.037 -0.009 0.000 0.785 112 A CB -0.314 18.710 19.000 0.041 0.000 1.020 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 P HA 0.166 nan 4.420 nan 0.000 0.275 113 P C -0.514 176.824 177.300 0.063 0.000 1.228 113 P CA 0.062 63.200 63.100 0.062 0.000 0.786 113 P CB 0.690 32.347 31.700 -0.071 0.000 0.927 114 T N 2.176 116.796 114.554 0.110 0.000 2.733 114 T HA 0.284 4.634 4.350 0.000 0.000 0.294 114 T C 0.167 174.928 174.700 0.101 0.000 0.956 114 T CA -0.282 61.869 62.100 0.085 0.000 0.987 114 T CB 0.242 69.164 68.868 0.090 0.000 0.920 114 T HN 0.097 nan 8.240 nan 0.000 0.470 115 V N 3.687 123.634 119.914 0.055 0.000 2.427 115 V HA 0.588 4.708 4.120 0.000 0.000 0.286 115 V C 0.140 176.239 176.094 0.008 0.000 1.034 115 V CA -0.608 61.717 62.300 0.041 0.000 0.893 115 V CB 1.685 33.496 31.823 -0.020 0.000 0.982 115 V HN 0.910 nan 8.190 nan 0.000 0.452 116 S N 4.769 120.475 115.700 0.011 0.000 2.571 116 S HA 0.682 5.152 4.470 0.000 0.000 0.284 116 S C -0.710 173.675 174.600 -0.360 0.000 1.128 116 S CA -0.400 57.687 58.200 -0.188 0.000 0.970 116 S CB 1.885 65.040 63.200 -0.076 0.000 1.039 116 S HN 0.687 nan 8.310 nan 0.000 0.485 117 I N 2.844 123.098 120.570 -0.526 0.000 2.530 117 I HA 0.674 4.844 4.170 0.000 0.000 0.297 117 I C -1.908 173.824 176.117 -0.642 0.000 1.011 117 I CA -1.053 60.045 61.300 -0.338 0.000 1.107 117 I CB 0.939 38.933 38.000 -0.010 0.000 1.285 117 I HN 0.557 nan 8.210 nan 0.000 0.436 118 F N 6.744 126.634 119.950 -0.099 0.000 2.518 118 F HA 0.560 5.087 4.527 0.000 0.000 0.323 118 F C -2.367 173.221 175.800 -0.353 0.000 1.129 118 F CA -2.341 55.515 58.000 -0.240 0.000 0.920 118 F CB 1.317 40.165 39.000 -0.254 0.000 1.160 118 F HN 0.241 nan 8.300 nan 0.000 0.440 119 P HA 0.175 nan 4.420 nan 0.000 0.274 119 P C -2.435 174.681 177.300 -0.308 0.000 1.231 119 P CA -1.079 61.588 63.100 -0.721 0.000 0.790 119 P CB 0.063 31.214 31.700 -0.915 0.000 0.951 120 P HA -0.012 nan 4.420 nan 0.000 0.267 120 P C -0.255 176.926 177.300 -0.198 0.000 1.200 120 P CA 0.152 63.076 63.100 -0.293 0.000 0.772 120 P CB 0.370 31.770 31.700 -0.501 0.000 0.855 121 S N 0.587 116.197 115.700 -0.150 0.000 2.603 121 S HA 0.097 4.567 4.470 0.000 0.000 0.268 121 S C 1.563 176.117 174.600 -0.078 0.000 1.317 121 S CA 0.037 58.177 58.200 -0.100 0.000 1.012 121 S CB 0.329 63.477 63.200 -0.086 0.000 0.926 121 S HN 0.558 nan 8.310 nan 0.000 0.539 122 S N 0.913 116.584 115.700 -0.047 0.000 2.402 122 S HA -0.134 4.336 4.470 0.000 0.000 0.229 122 S C 1.305 175.888 174.600 -0.028 0.000 1.021 122 S CA 0.991 59.176 58.200 -0.025 0.000 0.974 122 S CB -0.787 62.406 63.200 -0.011 0.000 0.800 122 S HN 0.796 nan 8.310 nan 0.000 0.484 123 E N 1.635 121.814 120.200 -0.036 0.000 2.110 123 E HA -0.150 4.200 4.350 0.000 0.000 0.193 123 E C 2.218 178.794 176.600 -0.040 0.000 0.988 123 E CA 1.394 57.774 56.400 -0.033 0.000 0.804 123 E CB -0.334 29.345 29.700 -0.035 0.000 0.745 123 E HN 0.798 nan 8.360 nan 0.000 0.458 124 Q N 0.440 120.205 119.800 -0.057 0.000 2.049 124 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 124 Q C 2.113 178.078 176.000 -0.059 0.000 0.971 124 Q CA 0.880 56.643 55.803 -0.067 0.000 0.833 124 Q CB -0.054 28.625 28.738 -0.097 0.000 0.896 124 Q HN 0.292 nan 8.270 nan 0.000 0.434 125 L N 0.416 121.603 121.223 -0.060 0.000 2.081 125 L HA -0.206 4.134 4.340 0.000 0.000 0.212 125 L C 2.345 179.210 176.870 -0.008 0.000 1.080 125 L CA 1.580 56.401 54.840 -0.030 0.000 0.754 125 L CB -0.637 41.422 42.059 -0.001 0.000 0.893 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 T N -1.069 113.479 114.554 -0.011 0.000 2.946 126 T HA -0.118 4.232 4.350 0.000 0.000 0.271 126 T C 1.773 176.468 174.700 -0.007 0.000 1.104 126 T CA 1.424 63.521 62.100 -0.005 0.000 1.114 126 T CB -0.192 68.671 68.868 -0.008 0.000 0.867 126 T HN 0.541 nan 8.240 nan 0.000 0.513 127 S N -0.150 115.541 115.700 -0.015 0.000 2.557 127 S HA 0.450 4.921 4.470 0.000 0.000 0.223 127 S C 1.616 176.209 174.600 -0.011 0.000 0.969 127 S CA 0.271 58.462 58.200 -0.015 0.000 0.927 127 S CB 0.132 63.319 63.200 -0.022 0.000 0.806 127 S HN 0.602 nan 8.310 nan 0.000 0.489 128 G N -0.095 108.702 108.800 -0.006 0.000 2.136 128 G HA2 -0.019 3.941 3.960 0.000 0.000 0.242 128 G HA3 -0.019 3.941 3.960 0.000 0.000 0.242 128 G C 0.263 175.160 174.900 -0.005 0.000 0.989 128 G CA -0.228 44.874 45.100 0.003 0.000 0.682 128 G HN 1.225 nan 8.290 nan 0.000 0.522 129 G N -1.236 107.548 108.800 -0.027 0.000 2.519 129 G HA2 0.924 4.884 3.960 0.000 0.000 0.307 129 G HA3 0.924 4.884 3.960 0.000 0.000 0.307 129 G C -0.581 174.259 174.900 -0.100 0.000 1.266 129 G CA -0.045 45.025 45.100 -0.049 0.000 0.970 129 G HN 1.680 nan 8.290 nan 0.000 0.481 130 A N 0.741 123.475 122.820 -0.143 0.000 2.414 130 A HA 0.750 5.070 4.320 0.000 0.000 0.286 130 A C -0.386 177.022 177.584 -0.292 0.000 1.073 130 A CA -0.488 51.367 52.037 -0.303 0.000 0.727 130 A CB 1.417 20.126 19.000 -0.484 0.000 1.215 130 A HN 0.766 nan 8.150 nan 0.000 0.430 131 S N 1.089 116.622 115.700 -0.277 0.000 2.449 131 S HA 0.566 5.036 4.470 0.000 0.000 0.310 131 S C -0.273 174.196 174.600 -0.220 0.000 1.096 131 S CA -0.488 57.580 58.200 -0.220 0.000 1.095 131 S CB 1.449 64.557 63.200 -0.152 0.000 1.007 131 S HN 0.647 nan 8.310 nan 0.000 0.474 132 V N 4.111 123.911 119.914 -0.191 0.000 2.370 132 V HA 0.449 4.569 4.120 0.000 0.000 0.279 132 V C -0.180 175.972 176.094 0.096 0.000 1.029 132 V CA -0.634 61.651 62.300 -0.024 0.000 0.870 132 V CB 1.238 33.087 31.823 0.044 0.000 0.984 132 V HN 0.649 nan 8.190 nan 0.000 0.451 133 V N 4.133 124.142 119.914 0.157 0.000 2.513 133 V HA 0.476 4.596 4.120 0.000 0.000 0.299 133 V C -0.158 176.065 176.094 0.214 0.000 1.035 133 V CA -0.458 61.923 62.300 0.135 0.000 0.889 133 V CB 1.810 33.560 31.823 -0.122 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.440 134 C N 6.352 125.781 119.300 0.215 0.000 2.396 134 C HA 0.767 5.227 4.460 0.000 0.000 0.321 134 C C -1.024 174.079 174.990 0.189 0.000 1.233 134 C CA -0.604 58.484 59.018 0.117 0.000 1.440 134 C CB 0.213 27.962 27.740 0.015 0.000 2.110 134 C HN 0.658 nan 8.230 nan 0.000 0.473 135 F N 6.373 126.450 119.950 0.212 0.000 2.436 135 F HA 0.621 5.148 4.527 0.000 0.000 0.340 135 F C -0.006 175.865 175.800 0.119 0.000 1.113 135 F CA -1.349 56.756 58.000 0.176 0.000 1.022 135 F CB 1.481 40.623 39.000 0.237 0.000 1.128 135 F HN 0.237 nan 8.300 nan 0.000 0.466 136 L N 4.219 125.642 121.223 0.333 0.000 2.356 136 L HA 0.363 4.703 4.340 0.000 0.000 0.264 136 L C -0.463 176.635 176.870 0.380 0.000 1.029 136 L CA -0.259 54.741 54.840 0.266 0.000 0.897 136 L CB 0.422 42.585 42.059 0.173 0.000 1.256 136 L HN 0.617 nan 8.230 nan 0.000 0.444 137 N N 3.549 122.416 118.700 0.278 0.000 2.443 137 N HA 0.321 5.061 4.740 0.000 0.000 0.295 137 N C -0.147 175.453 175.510 0.150 0.000 1.076 137 N CA -0.739 52.414 53.050 0.172 0.000 0.919 137 N CB 1.010 39.545 38.487 0.081 0.000 1.176 137 N HN 0.387 nan 8.380 nan 0.000 0.487 138 N N 1.337 120.040 118.700 0.005 0.000 2.696 138 N HA -0.190 4.550 4.740 0.000 0.000 0.256 138 N C -1.272 174.269 175.510 0.052 0.000 1.031 138 N CA 0.939 53.971 53.050 -0.031 0.000 0.730 138 N CB -1.166 37.324 38.487 0.006 0.000 0.894 138 N HN 0.399 nan 8.380 nan 0.000 0.544 139 F N -1.002 119.001 119.950 0.088 0.000 2.557 139 F HA 0.840 5.367 4.527 0.000 0.000 0.336 139 F C -0.394 175.561 175.800 0.257 0.000 1.058 139 F CA -1.400 56.615 58.000 0.026 0.000 0.988 139 F CB 1.130 39.987 39.000 -0.239 0.000 1.275 139 F HN 0.036 nan 8.300 nan 0.000 0.488 140 Y N 1.663 122.222 120.300 0.431 0.000 2.474 140 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 140 Y C -3.008 173.187 175.900 0.493 0.000 1.160 140 Y CA -2.418 55.952 58.100 0.450 0.000 1.056 140 Y CB 2.045 40.673 38.460 0.280 0.000 1.330 140 Y HN 0.565 nan 8.280 nan 0.000 0.447 141 P HA 0.055 nan 4.420 nan 0.000 0.271 141 P C -0.330 176.902 177.300 -0.114 0.000 1.244 141 P CA 0.019 62.723 63.100 -0.660 0.000 0.793 141 P CB 0.968 32.408 31.700 -0.434 0.000 0.984 142 K N -0.448 119.641 120.400 -0.519 0.000 2.439 142 K HA 0.002 4.322 4.320 0.000 0.000 0.197 142 K C -0.023 176.638 176.600 0.102 0.000 1.041 142 K CA 0.530 56.655 56.287 -0.270 0.000 0.970 142 K CB -0.357 31.397 32.500 -1.245 0.000 0.773 142 K HN 0.269 nan 8.250 nan 0.000 0.479 143 D N 1.937 122.295 120.400 -0.070 0.000 2.401 143 D HA 0.148 4.788 4.640 0.000 0.000 0.254 143 D C -0.310 175.966 176.300 -0.041 0.000 1.192 143 D CA 0.579 54.528 54.000 -0.085 0.000 0.885 143 D CB 0.925 41.632 40.800 -0.155 0.000 1.147 143 D HN 0.281 nan 8.370 nan 0.000 0.478 144 I N 1.715 122.280 120.570 -0.008 0.000 2.882 144 I HA 0.178 4.348 4.170 0.000 0.000 0.298 144 I C -1.742 174.394 176.117 0.032 0.000 1.462 144 I CA -0.736 60.533 61.300 -0.051 0.000 1.000 144 I CB 2.170 39.972 38.000 -0.330 0.000 1.340 144 I HN 0.128 nan 8.210 nan 0.000 0.462 145 N N 4.718 123.419 118.700 0.001 0.000 2.238 145 N HA 0.561 5.301 4.740 0.000 0.000 0.302 145 N C -1.648 173.869 175.510 0.011 0.000 1.072 145 N CA -0.369 52.706 53.050 0.042 0.000 0.792 145 N CB 3.076 41.575 38.487 0.021 0.000 1.425 145 N HN 0.313 nan 8.380 nan 0.000 0.478 146 V N 1.245 121.184 119.914 0.042 0.000 2.680 146 V HA 0.529 4.649 4.120 0.000 0.000 0.309 146 V C -0.857 175.232 176.094 -0.007 0.000 1.052 146 V CA -0.571 61.714 62.300 -0.025 0.000 0.908 146 V CB 1.917 33.730 31.823 -0.017 0.000 1.001 146 V HN 0.636 nan 8.190 nan 0.000 0.431 147 K N 5.270 125.610 120.400 -0.101 0.000 2.427 147 K HA 0.471 4.791 4.320 0.000 0.000 0.252 147 K C -1.993 174.523 176.600 -0.141 0.000 0.931 147 K CA -0.631 55.636 56.287 -0.034 0.000 0.793 147 K CB 1.678 34.165 32.500 -0.021 0.000 1.211 147 K HN 0.691 nan 8.250 nan 0.000 0.426 148 W N 2.936 124.238 121.300 0.004 0.000 2.551 148 W HA 0.458 5.118 4.660 0.000 0.000 0.330 148 W C -0.331 176.169 176.519 -0.032 0.000 1.063 148 W CA -0.475 56.869 57.345 -0.002 0.000 1.222 148 W CB 1.607 31.077 29.460 0.016 0.000 1.349 148 W HN 0.272 nan 8.180 nan 0.000 0.536 149 K N 3.659 124.169 120.400 0.183 0.000 2.482 149 K HA 0.535 4.855 4.320 0.000 0.000 0.251 149 K C -1.228 175.351 176.600 -0.035 0.000 0.936 149 K CA -0.797 55.515 56.287 0.041 0.000 0.791 149 K CB 2.138 34.625 32.500 -0.022 0.000 1.213 149 K HN 0.352 nan 8.250 nan 0.000 0.428 150 I N 2.788 123.264 120.570 -0.156 0.000 2.389 150 I HA 0.129 4.299 4.170 0.000 0.000 0.288 150 I C -0.350 175.584 176.117 -0.305 0.000 0.999 150 I CA -0.417 60.644 61.300 -0.398 0.000 1.129 150 I CB 1.531 39.159 38.000 -0.620 0.000 1.288 150 I HN 0.671 nan 8.210 nan 0.000 0.444 151 D N 5.454 125.683 120.400 -0.285 0.000 2.708 151 D HA -0.203 4.437 4.640 0.000 0.000 0.236 151 D C 1.142 177.378 176.300 -0.107 0.000 1.146 151 D CA 1.497 55.402 54.000 -0.159 0.000 0.662 151 D CB -0.881 39.861 40.800 -0.095 0.000 1.059 151 D HN 1.168 nan 8.370 nan 0.000 0.428 152 G N -1.260 107.478 108.800 -0.104 0.000 2.179 152 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 152 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 152 G C 0.326 175.191 174.900 -0.057 0.000 0.977 152 G CA 0.552 45.610 45.100 -0.069 0.000 0.641 152 G HN 0.568 nan 8.290 nan 0.000 0.533 153 S N 0.551 116.209 115.700 -0.070 0.000 2.456 153 S HA 0.492 4.962 4.470 0.000 0.000 0.316 153 S C 0.065 174.642 174.600 -0.039 0.000 1.089 153 S CA -0.481 57.689 58.200 -0.050 0.000 1.101 153 S CB 1.956 65.126 63.200 -0.051 0.000 0.995 153 S HN 0.516 nan 8.310 nan 0.000 0.468 154 E N 2.049 122.242 120.200 -0.012 0.000 2.608 154 E HA -0.051 4.299 4.350 0.000 0.000 0.259 154 E C -0.025 176.590 176.600 0.024 0.000 0.951 154 E CA 0.212 56.624 56.400 0.020 0.000 0.945 154 E CB 0.437 30.151 29.700 0.024 0.000 0.916 154 E HN 0.322 nan 8.360 nan 0.000 0.477 155 R N 2.875 123.417 120.500 0.069 0.000 2.670 155 R HA 0.195 4.535 4.340 0.000 0.000 0.289 155 R C -0.220 176.128 176.300 0.080 0.000 0.965 155 R CA -0.099 56.029 56.100 0.046 0.000 0.899 155 R CB 1.245 31.557 30.300 0.020 0.000 1.173 155 R HN 0.688 nan 8.270 nan 0.000 0.456 156 Q N 1.233 121.054 119.800 0.036 0.000 2.459 156 Q HA 0.276 4.616 4.340 0.000 0.000 0.260 156 Q C -0.383 175.619 176.000 0.003 0.000 0.828 156 Q CA -0.203 55.625 55.803 0.042 0.000 0.987 156 Q CB 0.529 29.295 28.738 0.047 0.000 1.216 156 Q HN 0.523 nan 8.270 nan 0.000 0.558 157 N N 0.539 119.232 118.700 -0.012 0.000 2.518 157 N HA 0.279 5.019 4.740 0.000 0.000 0.266 157 N C 0.605 176.079 175.510 -0.061 0.000 1.196 157 N CA 1.399 54.435 53.050 -0.023 0.000 0.947 157 N CB 0.782 39.263 38.487 -0.011 0.000 1.098 157 N HN 0.374 nan 8.380 nan 0.000 0.450 158 G N -0.517 108.247 108.800 -0.059 0.000 2.159 158 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 158 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 158 G C -0.313 174.497 174.900 -0.150 0.000 0.977 158 G CA 0.180 45.225 45.100 -0.092 0.000 0.652 158 G HN 0.461 nan 8.290 nan 0.000 0.531 159 V N 1.499 121.333 119.914 -0.134 0.000 2.394 159 V HA 0.694 4.814 4.120 0.000 0.000 0.282 159 V C 0.505 176.573 176.094 -0.044 0.000 1.031 159 V CA -0.458 61.750 62.300 -0.153 0.000 0.881 159 V CB 1.597 33.348 31.823 -0.120 0.000 0.982 159 V HN 0.304 nan 8.190 nan 0.000 0.451 160 L N 5.421 126.619 121.223 -0.043 0.000 2.385 160 L HA 0.624 4.964 4.340 0.000 0.000 0.273 160 L C -0.440 176.410 176.870 -0.033 0.000 0.990 160 L CA -0.551 54.283 54.840 -0.011 0.000 0.821 160 L CB 2.105 44.154 42.059 -0.015 0.000 1.279 160 L HN 0.567 nan 8.230 nan 0.000 0.412 161 N N 1.187 119.833 118.700 -0.089 0.000 2.404 161 N HA 0.554 5.294 4.740 0.000 0.000 0.297 161 N C -1.089 174.109 175.510 -0.521 0.000 1.163 161 N CA -0.467 52.366 53.050 -0.362 0.000 0.864 161 N CB 2.329 40.472 38.487 -0.573 0.000 1.247 161 N HN 0.441 nan 8.380 nan 0.000 0.510 162 S N 0.359 115.645 115.700 -0.691 0.000 2.572 162 S HA 0.571 5.041 4.470 0.000 0.000 0.274 162 S C -1.887 172.464 174.600 -0.415 0.000 1.150 162 S CA -0.749 57.236 58.200 -0.360 0.000 0.944 162 S CB 0.681 63.830 63.200 -0.086 0.000 1.071 162 S HN 0.419 nan 8.310 nan 0.000 0.479 163 W N 3.543 124.918 121.300 0.125 0.000 2.632 163 W HA 0.349 5.009 4.660 0.000 0.000 0.328 163 W C 0.608 177.195 176.519 0.113 0.000 1.044 163 W CA -0.805 56.627 57.345 0.146 0.000 1.225 163 W CB 1.657 31.211 29.460 0.157 0.000 1.396 163 W HN 0.787 nan 8.180 nan 0.000 0.499 164 T N -1.087 113.634 114.554 0.279 0.000 2.788 164 T HA 0.232 4.582 4.350 0.000 0.000 0.280 164 T C -0.189 174.634 174.700 0.205 0.000 0.984 164 T CA -0.263 61.935 62.100 0.163 0.000 0.972 164 T CB 1.494 70.392 68.868 0.050 0.000 1.039 164 T HN 0.169 nan 8.240 nan 0.000 0.530 165 D N -0.140 120.326 120.400 0.109 0.000 2.423 165 D HA 0.243 4.883 4.640 0.000 0.000 0.255 165 D C 0.106 176.350 176.300 -0.093 0.000 1.174 165 D CA -0.370 53.689 54.000 0.097 0.000 1.008 165 D CB 0.580 41.416 40.800 0.060 0.000 1.101 165 D HN 0.687 nan 8.370 nan 0.000 0.516 166 Q N 0.775 120.428 119.800 -0.245 0.000 2.315 166 Q HA -0.020 4.320 4.340 0.000 0.000 0.289 166 Q C -0.877 174.929 176.000 -0.323 0.000 1.044 166 Q CA 0.004 55.400 55.803 -0.678 0.000 0.920 166 Q CB 0.556 28.992 28.738 -0.502 0.000 1.214 166 Q HN 0.346 nan 8.270 nan 0.000 0.392 167 D N 1.152 121.354 120.400 -0.331 0.000 2.348 167 D HA 0.019 4.659 4.640 0.000 0.000 0.253 167 D C 0.482 176.714 176.300 -0.114 0.000 1.161 167 D CA 0.083 53.977 54.000 -0.176 0.000 0.876 167 D CB 0.915 41.618 40.800 -0.162 0.000 1.160 167 D HN 0.534 nan 8.370 nan 0.000 0.459 168 S N 3.266 118.927 115.700 -0.066 0.000 2.660 168 S HA -0.013 4.457 4.470 0.000 0.000 0.223 168 S C 1.205 175.790 174.600 -0.025 0.000 0.963 168 S CA 0.095 58.278 58.200 -0.028 0.000 0.932 168 S CB 0.007 63.204 63.200 -0.004 0.000 0.775 168 S HN 0.360 nan 8.310 nan 0.000 0.531 169 K N 1.808 122.182 120.400 -0.043 0.000 2.214 169 K HA 0.098 4.418 4.320 0.000 0.000 0.201 169 K C 0.646 177.223 176.600 -0.038 0.000 1.049 169 K CA 1.267 57.533 56.287 -0.035 0.000 0.978 169 K CB -0.102 32.374 32.500 -0.039 0.000 0.842 169 K HN 0.677 nan 8.250 nan 0.000 0.474 170 D N -1.702 118.665 120.400 -0.055 0.000 2.563 170 D HA 0.089 4.729 4.640 0.000 0.000 0.256 170 D C -0.378 175.880 176.300 -0.071 0.000 1.400 170 D CA -0.081 53.887 54.000 -0.053 0.000 0.800 170 D CB 0.261 41.035 40.800 -0.043 0.000 1.145 170 D HN -0.135 nan 8.370 nan 0.000 0.501 171 S N -0.588 115.059 115.700 -0.089 0.000 3.380 171 S HA -0.182 4.288 4.470 0.000 0.000 0.300 171 S C 0.679 175.228 174.600 -0.086 0.000 1.255 171 S CA 1.321 59.460 58.200 -0.102 0.000 0.963 171 S CB -2.395 60.749 63.200 -0.092 0.000 1.106 171 S HN 0.895 nan 8.310 nan 0.000 0.629 172 T N -1.549 112.936 114.554 -0.116 0.000 2.893 172 T HA 0.775 5.125 4.350 0.000 0.000 0.279 172 T C -0.300 174.193 174.700 -0.346 0.000 0.991 172 T CA -0.597 61.477 62.100 -0.043 0.000 0.950 172 T CB 0.988 69.837 68.868 -0.033 0.000 1.223 172 T HN 0.151 nan 8.240 nan 0.000 0.585 173 Y N -1.064 119.029 120.300 -0.346 0.000 2.598 173 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 173 Y C 0.349 175.740 175.900 -0.848 0.000 1.038 173 Y CA -0.906 56.885 58.100 -0.515 0.000 1.100 173 Y CB 2.610 40.751 38.460 -0.532 0.000 1.281 173 Y HN 0.823 nan 8.280 nan 0.000 0.488 174 S N 1.853 117.375 115.700 -0.295 0.000 2.588 174 S HA 0.722 5.192 4.470 0.000 0.000 0.275 174 S C -1.497 173.214 174.600 0.185 0.000 1.130 174 S CA -0.902 57.239 58.200 -0.098 0.000 0.855 174 S CB 2.160 65.315 63.200 -0.076 0.000 1.116 174 S HN 0.631 nan 8.310 nan 0.000 0.472 175 M N 2.406 122.187 119.600 0.301 0.000 2.421 175 M HA 0.556 5.036 4.480 0.000 0.000 0.287 175 M C -1.577 174.785 176.300 0.102 0.000 1.183 175 M CA -0.387 54.994 55.300 0.134 0.000 0.916 175 M CB 2.001 34.703 32.600 0.170 0.000 1.701 175 M HN 0.781 nan 8.290 nan 0.000 0.470 176 S N 2.053 117.751 115.700 -0.004 0.000 2.532 176 S HA 0.770 5.240 4.470 0.000 0.000 0.301 176 S C -0.965 173.658 174.600 0.038 0.000 1.083 176 S CA -0.641 57.665 58.200 0.176 0.000 1.025 176 S CB 1.971 65.326 63.200 0.259 0.000 1.056 176 S HN 0.692 nan 8.310 nan 0.000 0.494 177 S N 1.448 117.252 115.700 0.173 0.000 2.647 177 S HA 0.649 5.119 4.470 0.000 0.000 0.300 177 S C -1.146 173.658 174.600 0.339 0.000 1.129 177 S CA -0.438 57.905 58.200 0.239 0.000 1.029 177 S CB 1.059 64.487 63.200 0.380 0.000 1.007 177 S HN 0.816 nan 8.310 nan 0.000 0.484 178 T N 5.207 119.842 114.554 0.134 0.000 2.786 178 T HA 0.434 4.784 4.350 0.000 0.000 0.283 178 T C -0.958 173.593 174.700 -0.247 0.000 0.992 178 T CA -0.406 61.690 62.100 -0.007 0.000 0.954 178 T CB 1.029 69.884 68.868 -0.022 0.000 0.934 178 T HN 0.525 nan 8.240 nan 0.000 0.440 179 L N 4.404 125.305 121.223 -0.536 0.000 2.264 179 L HA 0.528 4.868 4.340 0.000 0.000 0.287 179 L C -0.232 176.419 176.870 -0.364 0.000 1.039 179 L CA 0.139 54.569 54.840 -0.683 0.000 0.829 179 L CB 0.585 41.860 42.059 -1.306 0.000 1.211 179 L HN 0.546 nan 8.230 nan 0.000 0.427 180 T N 6.654 121.067 114.554 -0.235 0.000 2.767 180 T HA 0.685 5.035 4.350 0.000 0.000 0.284 180 T C -0.245 174.395 174.700 -0.100 0.000 0.973 180 T CA -0.274 61.733 62.100 -0.154 0.000 0.996 180 T CB 0.747 69.549 68.868 -0.111 0.000 0.927 180 T HN 0.463 nan 8.240 nan 0.000 0.456 181 L N 1.941 123.123 121.223 -0.070 0.000 2.359 181 L HA 0.620 4.960 4.340 0.000 0.000 0.256 181 L C 0.765 177.645 176.870 0.017 0.000 1.026 181 L CA -1.395 53.451 54.840 0.010 0.000 0.828 181 L CB 2.198 44.323 42.059 0.110 0.000 1.406 181 L HN 0.625 nan 8.230 nan 0.000 0.413 182 T N -3.154 111.432 114.554 0.054 0.000 2.868 182 T HA 0.128 4.478 4.350 0.000 0.000 0.292 182 T C 0.852 175.611 174.700 0.098 0.000 1.028 182 T CA -0.514 61.615 62.100 0.049 0.000 1.059 182 T CB 1.479 70.375 68.868 0.048 0.000 0.991 182 T HN 0.729 nan 8.240 nan 0.000 0.531 183 K N 0.710 121.158 120.400 0.080 0.000 2.074 183 K HA -0.224 4.096 4.320 0.000 0.000 0.209 183 K C 1.404 178.106 176.600 0.170 0.000 1.048 183 K CA 2.233 58.600 56.287 0.134 0.000 0.926 183 K CB -0.415 32.136 32.500 0.084 0.000 0.713 183 K HN 0.702 nan 8.250 nan 0.000 0.444 184 D N 0.298 120.761 120.400 0.106 0.000 2.087 184 D HA -0.196 4.444 4.640 0.000 0.000 0.192 184 D C 1.825 178.182 176.300 0.095 0.000 0.993 184 D CA 1.548 55.594 54.000 0.078 0.000 0.828 184 D CB -0.205 40.624 40.800 0.048 0.000 0.968 184 D HN 0.296 nan 8.370 nan 0.000 0.448 185 E N -0.504 119.772 120.200 0.126 0.000 2.130 185 E HA -0.248 4.102 4.350 0.000 0.000 0.196 185 E C 1.907 178.688 176.600 0.301 0.000 0.998 185 E CA 1.016 57.522 56.400 0.176 0.000 0.806 185 E CB -0.425 29.385 29.700 0.182 0.000 0.738 185 E HN 0.463 nan 8.360 nan 0.000 0.459 186 Y N 1.075 121.483 120.300 0.180 0.000 2.242 186 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 186 Y C 1.733 177.772 175.900 0.231 0.000 1.137 186 Y CA 1.702 59.951 58.100 0.248 0.000 1.181 186 Y CB 0.062 38.581 38.460 0.099 0.000 0.989 186 Y HN 0.039 nan 8.280 nan 0.000 0.527 187 E N 0.767 120.989 120.200 0.037 0.000 2.268 187 E HA -0.151 4.200 4.350 0.000 0.000 0.195 187 E C 1.391 177.925 176.600 -0.110 0.000 0.995 187 E CA 1.073 57.429 56.400 -0.073 0.000 0.836 187 E CB -0.272 29.434 29.700 0.010 0.000 0.763 187 E HN 0.689 nan 8.360 nan 0.000 0.491 188 R N 0.468 120.881 120.500 -0.145 0.000 2.568 188 R HA 0.172 4.512 4.340 0.000 0.000 0.288 188 R C -0.029 175.952 176.300 -0.532 0.000 1.077 188 R CA -0.033 55.894 56.100 -0.289 0.000 1.102 188 R CB 0.053 30.170 30.300 -0.305 0.000 1.278 188 R HN -0.029 nan 8.270 nan 0.000 0.560 189 H N -0.151 118.870 119.070 -0.081 0.000 2.851 189 H HA 0.181 4.738 4.556 0.000 0.000 0.372 189 H C -0.567 174.675 175.328 -0.144 0.000 1.158 189 H CA -0.943 55.016 56.048 -0.148 0.000 1.159 189 H CB 2.131 31.748 29.762 -0.241 0.000 1.757 189 H HN 0.102 nan 8.280 nan 0.000 0.546 190 N N 1.002 119.678 118.700 -0.040 0.000 2.255 190 N HA -0.059 4.681 4.740 0.000 0.000 0.192 190 N C 0.078 175.554 175.510 -0.057 0.000 1.049 190 N CA 0.360 53.387 53.050 -0.037 0.000 0.886 190 N CB 0.396 38.858 38.487 -0.041 0.000 1.064 190 N HN 0.508 nan 8.380 nan 0.000 0.457 191 S N -0.589 115.006 115.700 -0.174 0.000 2.525 191 S HA 0.410 4.880 4.470 0.000 0.000 0.290 191 S C -1.284 173.063 174.600 -0.423 0.000 1.152 191 S CA -0.705 57.368 58.200 -0.213 0.000 1.072 191 S CB 1.074 64.186 63.200 -0.147 0.000 1.027 191 S HN 0.249 nan 8.310 nan 0.000 0.500 192 Y N 0.874 120.899 120.300 -0.459 0.000 2.376 192 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 192 Y C 0.614 176.361 175.900 -0.256 0.000 0.965 192 Y CA -0.546 57.370 58.100 -0.307 0.000 1.078 192 Y CB 2.384 40.639 38.460 -0.341 0.000 1.193 192 Y HN 0.961 nan 8.280 nan 0.000 0.452 193 T N -0.435 114.137 114.554 0.031 0.000 2.912 193 T HA 0.572 4.922 4.350 0.000 0.000 0.299 193 T C -1.291 173.253 174.700 -0.259 0.000 1.052 193 T CA -0.747 61.299 62.100 -0.089 0.000 0.996 193 T CB 1.326 70.134 68.868 -0.100 0.000 1.070 193 T HN 0.789 nan 8.240 nan 0.000 0.465 194 C N 3.109 122.146 119.300 -0.438 0.000 2.379 194 C HA 0.739 5.199 4.460 0.000 0.000 0.323 194 C C -0.640 174.112 174.990 -0.396 0.000 1.262 194 C CA -0.257 58.313 59.018 -0.747 0.000 1.581 194 C CB 0.089 27.256 27.740 -0.954 0.000 2.221 194 C HN 1.015 nan 8.230 nan 0.000 0.497 195 E N 3.674 123.670 120.200 -0.340 0.000 2.210 195 E HA 0.625 4.975 4.350 0.000 0.000 0.266 195 E C -0.896 175.606 176.600 -0.164 0.000 0.883 195 E CA -0.443 55.841 56.400 -0.194 0.000 0.761 195 E CB 1.983 31.603 29.700 -0.134 0.000 1.156 195 E HN 0.802 nan 8.360 nan 0.000 0.412 196 A N 2.379 125.126 122.820 -0.122 0.000 2.303 196 A HA 0.561 4.881 4.320 0.000 0.000 0.320 196 A C -0.451 177.095 177.584 -0.063 0.000 1.192 196 A CA -0.581 51.395 52.037 -0.101 0.000 0.821 196 A CB 1.165 20.099 19.000 -0.110 0.000 1.188 196 A HN 0.476 nan 8.150 nan 0.000 0.492 197 T N 3.339 117.864 114.554 -0.049 0.000 2.772 197 T HA 0.494 4.844 4.350 0.000 0.000 0.288 197 T C -0.713 173.987 174.700 0.000 0.000 0.994 197 T CA -0.085 62.001 62.100 -0.023 0.000 0.951 197 T CB 0.155 69.005 68.868 -0.029 0.000 0.933 197 T HN 0.702 nan 8.240 nan 0.000 0.447 198 H N 2.083 121.093 119.070 -0.100 0.000 2.851 198 H HA 0.322 4.878 4.556 0.000 0.000 0.372 198 H C 0.867 176.163 175.328 -0.053 0.000 1.158 198 H CA -0.695 55.287 56.048 -0.110 0.000 1.159 198 H CB 1.939 31.608 29.762 -0.156 0.000 1.757 198 H HN 0.588 nan 8.280 nan 0.000 0.546 199 K N 1.304 121.381 120.400 -0.539 0.000 2.189 199 K HA -0.180 4.140 4.320 0.000 0.000 0.207 199 K C 1.244 177.806 176.600 -0.063 0.000 1.046 199 K CA 2.404 58.514 56.287 -0.294 0.000 0.928 199 K CB -0.116 32.159 32.500 -0.375 0.000 0.720 199 K HN 0.671 nan 8.250 nan 0.000 0.458 200 T N -2.139 112.495 114.554 0.133 0.000 3.098 200 T HA -0.024 4.326 4.350 0.000 0.000 0.266 200 T C 0.757 175.523 174.700 0.111 0.000 1.145 200 T CA 0.555 62.772 62.100 0.194 0.000 1.092 200 T CB 0.011 69.068 68.868 0.315 0.000 0.908 200 T HN 0.123 nan 8.240 nan 0.000 0.526 201 S N 0.098 115.844 115.700 0.078 0.000 2.543 201 S HA 0.436 4.906 4.470 0.000 0.000 0.271 201 S C 0.967 175.577 174.600 0.017 0.000 1.148 201 S CA -0.099 58.127 58.200 0.043 0.000 0.914 201 S CB 1.614 64.841 63.200 0.045 0.000 1.096 201 S HN 0.365 nan 8.310 nan 0.000 0.471 202 T N 0.982 115.541 114.554 0.008 0.000 2.995 202 T HA 0.155 4.505 4.350 0.000 0.000 0.269 202 T C 0.681 175.378 174.700 -0.005 0.000 1.091 202 T CA 0.613 62.711 62.100 -0.002 0.000 1.128 202 T CB -0.179 68.688 68.868 -0.002 0.000 0.891 202 T HN 0.381 nan 8.240 nan 0.000 0.492 203 S N 3.107 118.806 115.700 -0.001 0.000 2.509 203 S HA 0.556 5.026 4.470 0.000 0.000 0.297 203 S C -2.509 172.086 174.600 -0.008 0.000 1.118 203 S CA -1.316 56.880 58.200 -0.007 0.000 1.074 203 S CB 1.670 64.866 63.200 -0.006 0.000 1.038 203 S HN 0.350 nan 8.310 nan 0.000 0.498 204 P HA 0.257 nan 4.420 nan 0.000 0.272 204 P C -1.001 176.280 177.300 -0.031 0.000 1.223 204 P CA -0.256 62.827 63.100 -0.028 0.000 0.784 204 P CB 0.542 32.219 31.700 -0.039 0.000 0.923 205 I N 2.047 122.593 120.570 -0.040 0.000 2.312 205 I HA 0.212 4.382 4.170 0.000 0.000 0.290 205 I C 0.561 176.638 176.117 -0.066 0.000 1.008 205 I CA -0.847 60.428 61.300 -0.042 0.000 1.226 205 I CB 1.485 39.463 38.000 -0.037 0.000 1.371 205 I HN 0.143 nan 8.210 nan 0.000 0.468 206 V N 4.148 124.024 119.914 -0.063 0.000 2.628 206 V HA 0.703 4.823 4.120 0.000 0.000 0.306 206 V C -0.685 175.363 176.094 -0.075 0.000 1.045 206 V CA -0.609 61.641 62.300 -0.084 0.000 0.905 206 V CB 1.966 33.744 31.823 -0.075 0.000 0.997 206 V HN 0.527 nan 8.190 nan 0.000 0.436 207 K N 2.797 123.139 120.400 -0.097 0.000 2.427 207 K HA 0.780 5.100 4.320 0.000 0.000 0.252 207 K C -0.963 175.605 176.600 -0.054 0.000 0.931 207 K CA -0.361 55.884 56.287 -0.071 0.000 0.793 207 K CB 2.262 34.708 32.500 -0.089 0.000 1.211 207 K HN 0.959 nan 8.250 nan 0.000 0.426 208 S N 1.140 116.841 115.700 0.001 0.000 2.720 208 S HA 0.831 5.301 4.470 0.000 0.000 0.287 208 S C -1.303 173.387 174.600 0.151 0.000 1.168 208 S CA -0.879 57.329 58.200 0.013 0.000 0.832 208 S CB 1.376 64.551 63.200 -0.042 0.000 1.166 208 S HN 0.543 nan 8.310 nan 0.000 0.493 209 F N -0.734 119.262 119.950 0.077 0.000 2.708 209 F HA 0.675 5.202 4.527 0.000 0.000 0.309 209 F C -1.884 174.002 175.800 0.143 0.000 1.120 209 F CA -0.960 57.090 58.000 0.082 0.000 0.978 209 F CB 0.410 39.451 39.000 0.067 0.000 1.283 209 F HN 0.389 nan 8.300 nan 0.000 0.439 210 N N 1.854 120.722 118.700 0.280 0.000 2.443 210 N HA 0.419 5.159 4.740 0.000 0.000 0.295 210 N C 0.665 176.393 175.510 0.363 0.000 1.076 210 N CA -0.905 52.260 53.050 0.191 0.000 0.919 210 N CB 1.997 40.549 38.487 0.108 0.000 1.176 210 N HN 0.807 nan 8.380 nan 0.000 0.487 211 R N 1.059 121.736 120.500 0.295 0.000 2.200 211 R HA -0.121 4.219 4.340 0.000 0.000 0.234 211 R C -0.094 176.308 176.300 0.170 0.000 1.127 211 R CA 1.050 57.314 56.100 0.273 0.000 0.989 211 R CB -0.219 30.107 30.300 0.044 0.000 0.869 211 R HN 0.756 nan 8.270 nan 0.000 0.459 212 N N 0.000 118.776 118.700 0.126 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.101 53.050 0.085 0.000 0.885 212 N CB 0.000 38.519 38.487 0.053 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667