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 1k4c_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 1.040 121.594 120.570 -0.027 0.000 2.452 2 I HA 0.090 4.260 4.170 0.000 0.000 0.287 2 I C 0.129 176.230 176.117 -0.028 0.000 1.079 2 I CA -0.438 60.849 61.300 -0.022 0.000 1.387 2 I CB 0.409 38.390 38.000 -0.032 0.000 1.404 2 I HN 0.148 nan 8.210 nan 0.000 0.522 3 L N 8.563 129.782 121.223 -0.007 0.000 2.276 3 L HA 0.409 4.749 4.340 0.000 0.000 0.286 3 L C -0.851 176.023 176.870 0.006 0.000 1.061 3 L CA -0.210 54.631 54.840 0.002 0.000 0.807 3 L CB 0.906 42.973 42.059 0.015 0.000 1.177 3 L HN 0.343 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 0.054 176.947 176.870 0.038 0.000 1.023 4 L CA 0.058 54.901 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 3.670 118.257 114.554 0.056 0.000 2.749 5 T HA 0.419 4.769 4.350 0.000 0.000 0.287 5 T C -0.012 174.747 174.700 0.098 0.000 0.970 5 T CA -0.411 61.732 62.100 0.072 0.000 0.980 5 T CB 0.654 69.562 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 1.522 30.353 28.738 0.155 0.000 1.210 6 Q HN 0.581 nan 8.270 nan 0.000 0.491 7 S N 3.032 118.807 115.700 0.126 0.000 2.547 7 S HA 0.645 5.115 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 1.891 124.752 122.820 0.069 0.000 2.066 9 A HA 0.111 4.431 4.320 0.000 0.000 0.218 9 A C 1.214 178.850 177.584 0.086 0.000 1.157 9 A CA 0.804 52.886 52.037 0.075 0.000 0.670 9 A CB -0.487 18.547 19.000 0.056 0.000 0.804 9 A HN 0.559 nan 8.150 nan 0.000 0.453 10 I N -0.449 120.165 120.570 0.073 0.000 2.619 10 I HA 0.417 4.587 4.170 0.000 0.000 0.292 10 I C -1.521 174.623 176.117 0.046 0.000 1.100 10 I CA -0.786 60.560 61.300 0.077 0.000 1.043 10 I CB 2.242 40.282 38.000 0.065 0.000 1.239 10 I HN 0.014 nan 8.210 nan 0.000 0.420 11 L N 4.875 126.120 121.223 0.037 0.000 2.376 11 L HA 0.523 4.863 4.340 0.000 0.000 0.275 11 L C -0.635 176.220 176.870 -0.025 0.000 0.987 11 L CA 0.025 54.837 54.840 -0.047 0.000 0.828 11 L CB 1.881 43.822 42.059 -0.197 0.000 1.249 11 L HN 0.494 nan 8.230 nan 0.000 0.409 12 S N 3.723 119.411 115.700 -0.020 0.000 2.433 12 S HA 0.782 5.252 4.470 0.000 0.000 0.310 12 S C -0.697 173.889 174.600 -0.025 0.000 1.097 12 S CA -0.494 57.712 58.200 0.009 0.000 1.103 12 S CB 1.641 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 2.801 122.701 119.914 -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 4.363 120.039 115.700 -0.041 0.000 2.646 14 S HA 0.573 5.043 4.470 0.000 0.000 0.276 14 S C -2.689 171.879 174.600 -0.053 0.000 1.222 14 S CA -0.905 57.270 58.200 -0.043 0.000 1.014 14 S CB 1.405 64.582 63.200 -0.039 0.000 0.991 14 S HN 0.748 nan 8.310 nan 0.000 0.533 15 P HA 0.142 nan 4.420 nan 0.000 0.265 15 P C 0.882 178.149 177.300 -0.055 0.000 1.187 15 P CA 1.031 64.097 63.100 -0.057 0.000 0.766 15 P CB 0.153 31.817 31.700 -0.061 0.000 0.820 16 G N 1.147 109.913 108.800 -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 0.220 175.079 174.900 -0.067 0.000 0.975 16 G CA 0.149 45.212 45.100 -0.060 0.000 0.644 16 G HN 0.636 nan 8.290 nan 0.000 0.537 17 E N 0.108 120.265 120.200 -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 0.343 nan 8.360 nan 0.000 0.406 18 R N 2.570 123.007 120.500 -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 2.640 122.434 119.914 -0.200 0.000 2.962 19 V HA 0.532 4.652 4.120 0.000 0.000 0.313 19 V C -1.307 174.587 176.094 -0.333 0.000 1.099 19 V CA -0.403 61.719 62.300 -0.297 0.000 0.971 19 V CB 2.712 34.299 31.823 -0.392 0.000 1.028 19 V HN 0.898 nan 8.190 nan 0.000 0.430 20 S N 5.282 120.743 115.700 -0.398 0.000 2.647 20 S HA 0.682 5.152 4.470 0.000 0.000 0.300 20 S C -1.122 173.254 174.600 -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 1.000 176.822 175.800 0.037 0.000 1.097 21 F CA -0.528 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 2.046 117.944 115.700 0.329 0.000 2.509 22 S HA 0.643 5.113 4.470 0.000 0.000 0.297 22 S C -1.159 173.708 174.600 0.446 0.000 1.118 22 S CA -0.500 57.899 58.200 0.333 0.000 1.074 22 S CB 1.083 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 6.197 125.768 119.300 0.452 0.000 2.505 23 C HA 0.701 5.161 4.460 0.000 0.000 0.342 23 C C -0.682 174.490 174.990 0.303 0.000 1.121 23 C CA -0.637 58.576 59.018 0.324 0.000 1.306 23 C CB 0.244 28.094 27.740 0.183 0.000 1.897 23 C HN 1.072 nan 8.230 nan 0.000 0.446 24 R N 4.648 125.266 120.500 0.197 0.000 2.437 24 R HA 0.755 5.095 4.340 0.000 0.000 0.310 24 R C -0.369 176.014 176.300 0.138 0.000 0.955 24 R CA -0.127 56.076 56.100 0.172 0.000 0.851 24 R CB 1.533 31.898 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 1.113 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 0.907 116.636 115.700 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 -0.483 119.346 119.800 0.048 0.000 2.534 27 Q HA 0.586 4.926 4.340 0.000 0.000 0.290 27 Q C -1.089 174.951 176.000 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 29.866 28.738 0.039 0.000 1.470 27 Q HN -0.022 nan 8.270 nan 0.000 0.406 28 S N 0.733 116.471 115.700 0.062 0.000 2.525 28 S HA 0.214 4.684 4.470 0.000 0.000 0.285 28 S C 0.533 175.188 174.600 0.093 0.000 1.283 28 S CA -0.359 57.890 58.200 0.081 0.000 1.072 28 S CB -0.307 62.927 63.200 0.057 0.000 0.867 28 S HN 0.572 nan 8.310 nan 0.000 0.492 29 I N 2.749 123.404 120.570 0.142 0.000 3.707 29 I HA 0.499 4.669 4.170 0.000 0.000 0.330 29 I C 1.027 177.221 176.117 0.129 0.000 1.572 29 I CA -0.392 60.968 61.300 0.100 0.000 1.104 29 I CB -0.494 37.519 38.000 0.022 0.000 1.240 29 I HN 0.823 nan 8.210 nan 0.000 0.475 30 G N 3.060 111.957 108.800 0.163 0.000 2.629 30 G HA2 -0.414 3.546 3.960 0.000 0.000 0.313 30 G HA3 -0.414 3.546 3.960 0.000 0.000 0.313 30 G C 0.662 175.722 174.900 0.267 0.000 1.217 30 G CA 1.221 46.418 45.100 0.161 0.000 0.994 30 G HN 0.743 nan 8.290 nan 0.000 0.549 31 T N -2.642 112.028 114.554 0.193 0.000 3.252 31 T HA 0.439 4.789 4.350 0.000 0.000 0.286 31 T C 0.072 174.781 174.700 0.016 0.000 1.013 31 T CA 0.791 63.024 62.100 0.222 0.000 0.914 31 T CB 0.598 69.595 68.868 0.214 0.000 1.131 31 T HN 0.328 nan 8.240 nan 0.000 0.529 32 D N 1.967 122.309 120.400 -0.096 0.000 3.032 32 D HA 0.321 4.961 4.640 0.000 0.000 0.241 32 D C -0.440 175.424 176.300 -0.727 0.000 1.196 32 D CA -0.080 53.750 54.000 -0.283 0.000 0.927 32 D CB 0.029 40.752 40.800 -0.128 0.000 1.129 32 D HN 0.414 nan 8.370 nan 0.000 0.458 33 I N 0.782 120.792 120.570 -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 -0.650 59.987 61.300 -1.106 0.000 1.082 33 I CB 1.481 38.698 38.000 -1.304 0.000 1.264 33 I HN 0.029 nan 8.210 nan 0.000 0.429 34 H N 4.589 123.331 119.070 -0.547 0.000 2.717 34 H HA 0.360 4.916 4.556 0.000 0.000 0.366 34 H C -1.709 173.297 175.328 -0.536 0.000 1.132 34 H CA -0.558 55.210 56.048 -0.467 0.000 1.180 34 H CB 1.182 30.655 29.762 -0.481 0.000 1.678 34 H HN 0.544 nan 8.280 nan 0.000 0.537 35 W N 1.693 122.818 121.300 -0.291 0.000 2.573 35 W HA 0.454 5.114 4.660 0.000 0.000 0.326 35 W C -0.867 175.387 176.519 -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 0.983 121.450 120.300 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 0.125 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 2.583 122.393 119.800 0.017 0.000 2.312 37 Q HA 0.403 4.743 4.340 0.000 0.000 0.263 37 Q C -1.488 174.415 176.000 -0.163 0.000 0.995 37 Q CA -0.864 54.752 55.803 -0.312 0.000 0.853 37 Q CB 1.828 30.337 28.738 -0.382 0.000 1.300 37 Q HN 0.820 nan 8.270 nan 0.000 0.448 38 Q N 4.279 123.963 119.800 -0.194 0.000 2.337 38 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 38 Q C -1.189 174.756 176.000 -0.091 0.000 0.982 38 Q CA -0.494 55.263 55.803 -0.077 0.000 0.734 38 Q CB 1.265 30.020 28.738 0.028 0.000 1.272 38 Q HN 0.633 nan 8.270 nan 0.000 0.461 39 R N 1.128 121.582 120.500 -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 -0.379 55.692 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 0.537 nan 8.270 nan 0.000 0.547 40 T N 3.307 117.854 114.554 -0.012 0.000 2.849 40 T HA -0.070 4.280 4.350 0.000 0.000 0.289 40 T C 0.642 175.335 174.700 -0.011 0.000 1.010 40 T CA 0.393 62.491 62.100 -0.003 0.000 1.161 40 T CB -0.142 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 0.240 118.935 118.700 -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 -0.654 108.128 108.800 -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 -0.133 115.535 115.700 -0.054 0.000 2.646 43 S HA 0.664 5.134 4.470 0.000 0.000 0.276 43 S C -2.681 171.877 174.600 -0.071 0.000 1.222 43 S CA -1.098 57.059 58.200 -0.073 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 0.290 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 -0.232 62.829 63.100 -0.065 0.000 0.776 44 P CB 0.352 31.927 31.700 -0.210 0.000 0.876 45 R N 2.628 123.184 120.500 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 5.536 126.806 121.223 0.078 0.000 2.513 46 L HA 0.089 4.429 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 0.785 55.524 54.840 -0.168 0.000 0.895 46 L CB 0.619 42.594 42.059 -0.140 0.000 1.147 46 L HN 0.852 nan 8.230 nan 0.000 0.483 47 L N 5.262 126.348 121.223 -0.228 0.000 2.433 47 L HA 0.321 4.661 4.340 0.000 0.000 0.200 47 L C -0.052 176.750 176.870 -0.113 0.000 1.059 47 L CA 0.008 54.718 54.840 -0.217 0.000 0.835 47 L CB 0.203 42.093 42.059 -0.282 0.000 1.076 47 L HN 0.438 nan 8.230 nan 0.000 0.481 48 I N 0.748 121.289 120.570 -0.048 0.000 2.722 48 I HA 0.260 4.430 4.170 0.000 0.000 0.295 48 I C -0.839 175.307 176.117 0.049 0.000 1.161 48 I CA -0.461 60.869 61.300 0.050 0.000 1.032 48 I CB 2.146 40.231 38.000 0.140 0.000 1.244 48 I HN 0.149 nan 8.210 nan 0.000 0.421 49 K N 3.939 124.390 120.400 0.084 0.000 2.328 49 K HA 0.578 4.898 4.320 0.000 0.000 0.246 49 K C -1.088 175.640 176.600 0.214 0.000 0.955 49 K CA -0.663 55.685 56.287 0.102 0.000 0.817 49 K CB 1.497 33.986 32.500 -0.019 0.000 1.208 49 K HN 0.395 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 1.082 177.005 175.900 0.038 0.000 1.275 50 Y CA 0.857 58.978 58.100 0.035 0.000 1.066 50 Y CB -2.446 36.065 38.460 0.084 0.000 1.305 50 Y HN 1.064 nan 8.280 nan 0.000 0.499 51 A N -1.388 121.484 122.820 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 2.758 54.930 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 1.759 nan 8.150 nan 0.000 0.679 52 S N -1.262 114.564 115.700 0.209 0.000 2.911 52 S HA 0.380 4.851 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 63.381 63.200 0.134 0.000 1.171 52 S HN 0.635 nan 8.310 nan 0.000 0.669 53 E N 2.457 122.756 120.200 0.165 0.000 2.289 53 E HA 0.423 4.773 4.350 0.000 0.000 0.278 53 E C -0.529 176.136 176.600 0.110 0.000 1.032 53 E CA -0.255 56.230 56.400 0.141 0.000 0.854 53 E CB 1.071 30.886 29.700 0.192 0.000 1.046 53 E HN 0.294 nan 8.360 nan 0.000 0.409 54 S N 2.784 118.534 115.700 0.083 0.000 2.585 54 S HA 0.189 4.659 4.470 0.000 0.000 0.273 54 S C 0.181 174.812 174.600 0.051 0.000 1.339 54 S CA -0.388 57.851 58.200 0.065 0.000 1.028 54 S CB 0.461 63.696 63.200 0.059 0.000 0.906 54 S HN 0.321 nan 8.310 nan 0.000 0.528 55 I N 2.357 122.945 120.570 0.031 0.000 2.433 55 I HA 0.243 4.413 4.170 0.000 0.000 0.292 55 I C 0.651 176.777 176.117 0.016 0.000 1.001 55 I CA -0.673 60.635 61.300 0.013 0.000 1.119 55 I CB 1.460 39.448 38.000 -0.020 0.000 1.289 55 I HN 0.715 nan 8.210 nan 0.000 0.438 56 S N 3.358 119.068 115.700 0.017 0.000 2.549 56 S HA 0.461 4.931 4.470 0.000 0.000 0.286 56 S C 1.060 175.668 174.600 0.013 0.000 1.314 56 S CA 0.360 58.571 58.200 0.018 0.000 1.062 56 S CB 1.100 64.310 63.200 0.017 0.000 0.865 56 S HN 1.293 nan 8.310 nan 0.000 0.498 57 G N 1.964 110.775 108.800 0.019 0.000 2.232 57 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 57 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 57 G C -0.012 174.902 174.900 0.023 0.000 0.996 57 G CA -0.053 45.057 45.100 0.017 0.000 0.626 57 G HN 0.691 nan 8.290 nan 0.000 0.509 58 I N 2.492 123.076 120.570 0.024 0.000 2.365 58 I HA 0.358 4.528 4.170 0.000 0.000 0.291 58 I C -1.730 174.462 176.117 0.126 0.000 1.004 58 I CA -2.821 58.502 61.300 0.039 0.000 1.311 58 I CB 0.511 38.496 38.000 -0.024 0.000 1.401 58 I HN -0.107 nan 8.210 nan 0.000 0.491 59 P HA 0.019 nan 4.420 nan 0.000 0.265 59 P C 0.963 178.385 177.300 0.203 0.000 1.187 59 P CA 0.081 63.304 63.100 0.205 0.000 0.766 59 P CB 0.496 32.340 31.700 0.241 0.000 0.820 60 S N 3.140 118.901 115.700 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 62.627 63.200 0.034 0.000 0.774 60 S HN 0.456 nan 8.310 nan 0.000 0.501 61 R N 0.190 120.684 120.500 -0.010 0.000 2.139 61 R HA -0.026 4.314 4.340 0.000 0.000 0.243 61 R C -0.462 175.690 176.300 -0.247 0.000 1.145 61 R CA 0.889 56.889 56.100 -0.166 0.000 0.976 61 R CB -0.241 29.888 30.300 -0.284 0.000 0.866 61 R HN 0.457 nan 8.270 nan 0.000 0.449 62 F N 0.506 120.448 119.950 -0.012 0.000 2.410 62 F HA 0.189 4.716 4.527 0.000 0.000 0.348 62 F C 0.405 176.183 175.800 -0.037 0.000 1.106 62 F CA -0.030 57.952 58.000 -0.030 0.000 1.163 62 F CB 1.652 40.643 39.000 -0.015 0.000 1.129 62 F HN -0.019 nan 8.300 nan 0.000 0.516 63 S N 1.378 117.142 115.700 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 -0.752 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 0.176 108.991 108.800 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 -0.787 174.171 174.900 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 -1.351 114.435 115.700 0.142 0.000 2.615 65 S HA 0.939 5.409 4.470 0.000 0.000 0.269 65 S C -0.118 174.589 174.600 0.178 0.000 1.161 65 S CA 0.149 58.429 58.200 0.133 0.000 0.817 65 S CB 1.576 64.812 63.200 0.061 0.000 1.131 65 S HN 2.728 nan 8.310 nan 0.000 0.467 66 G N 0.018 108.867 108.800 0.081 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 -0.759 114.684 115.700 -0.429 0.000 2.578 67 S HA 1.000 5.470 4.470 0.000 0.000 0.272 67 S C 0.908 175.304 174.600 -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 1.586 110.360 108.800 -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 0.852 175.771 174.900 0.033 0.000 1.413 68 G CA 1.163 46.251 45.100 -0.020 0.000 0.997 68 G HN 2.248 nan 8.290 nan 0.000 0.559 69 T N -2.332 112.164 114.554 -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 1.143 63.265 62.100 0.037 0.000 0.950 69 T CB 0.667 69.553 68.868 0.030 0.000 1.090 69 T HN 0.464 nan 8.240 nan 0.000 0.503 70 D N 0.992 121.161 120.400 -0.386 0.000 2.408 70 D HA 0.547 5.187 4.640 0.000 0.000 0.243 70 D C -1.389 174.535 176.300 -0.627 0.000 1.075 70 D CA -0.276 53.546 54.000 -0.295 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 0.132 120.167 119.950 0.141 0.000 2.577 71 F HA 0.465 4.992 4.527 0.000 0.000 0.318 71 F C 0.538 176.527 175.800 0.315 0.000 1.065 71 F CA -0.603 57.533 58.000 0.226 0.000 0.929 71 F CB 2.274 41.435 39.000 0.267 0.000 1.237 71 F HN -0.082 nan 8.300 nan 0.000 0.468 72 T N 2.704 117.519 114.554 0.435 0.000 2.916 72 T HA 0.547 4.898 4.350 0.000 0.000 0.298 72 T C -1.755 172.916 174.700 -0.048 0.000 1.031 72 T CA -0.476 61.749 62.100 0.209 0.000 0.993 72 T CB 1.867 70.783 68.868 0.080 0.000 1.045 72 T HN 0.465 nan 8.240 nan 0.000 0.454 73 L N 2.690 123.647 121.223 -0.443 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 1.427 42.455 42.059 -1.719 0.000 1.227 73 L HN 0.607 nan 8.230 nan 0.000 0.417 74 S N 5.485 121.102 115.700 -0.139 0.000 2.532 74 S HA 0.733 5.203 4.470 0.000 0.000 0.301 74 S C -0.617 173.920 174.600 -0.105 0.000 1.083 74 S CA -0.484 57.663 58.200 -0.090 0.000 1.025 74 S CB 1.520 64.667 63.200 -0.089 0.000 1.056 74 S HN 0.533 nan 8.310 nan 0.000 0.494 75 I N 2.677 123.149 120.570 -0.164 0.000 2.439 75 I HA 0.315 4.485 4.170 0.000 0.000 0.285 75 I C -1.020 174.952 176.117 -0.241 0.000 1.021 75 I CA -0.758 60.352 61.300 -0.317 0.000 1.091 75 I CB 1.748 39.532 38.000 -0.359 0.000 1.242 75 I HN 0.469 nan 8.210 nan 0.000 0.439 76 N N 4.125 122.689 118.700 -0.228 0.000 2.408 76 N HA 0.206 4.946 4.740 0.000 0.000 0.257 76 N C -0.108 175.308 175.510 -0.157 0.000 1.064 76 N CA 0.274 53.229 53.050 -0.157 0.000 0.952 76 N CB 0.988 39.405 38.487 -0.117 0.000 1.093 76 N HN 0.602 nan 8.380 nan 0.000 0.490 77 S N 0.950 116.573 115.700 -0.128 0.000 3.590 77 S HA -0.142 4.328 4.470 0.000 0.000 0.527 77 S C -0.195 174.332 174.600 -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 5.271 125.115 119.914 -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 0.889 63.130 62.300 -0.099 0.000 1.116 78 V CB 1.093 32.870 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 0.986 121.212 120.200 0.044 0.000 2.401 81 E HA -0.170 4.180 4.350 0.000 0.000 0.199 81 E C 0.524 177.203 176.600 0.132 0.000 1.023 81 E CA 1.227 57.669 56.400 0.070 0.000 0.859 81 E CB -0.246 29.496 29.700 0.071 0.000 0.780 81 E HN 0.422 nan 8.360 nan 0.000 0.523 82 D N 0.963 121.463 120.400 0.166 0.000 2.349 82 D HA 0.089 4.729 4.640 0.000 0.000 0.224 82 D C 0.496 176.989 176.300 0.321 0.000 1.029 82 D CA 0.192 54.373 54.000 0.302 0.000 0.879 82 D CB 0.101 41.053 40.800 0.255 0.000 0.906 82 D HN 0.305 nan 8.370 nan 0.000 0.528 83 I N 1.535 122.217 120.570 0.186 0.000 2.581 83 I HA 0.187 4.357 4.170 0.000 0.000 0.285 83 I C 0.633 176.831 176.117 0.136 0.000 1.129 83 I CA 0.176 61.575 61.300 0.165 0.000 1.397 83 I CB 0.223 38.265 38.000 0.070 0.000 1.399 83 I HN -0.070 nan 8.210 nan 0.000 0.537 84 A N 5.786 128.711 122.820 0.176 0.000 2.361 84 A HA 0.388 4.708 4.320 0.000 0.000 0.297 84 A C -1.444 176.145 177.584 0.008 0.000 1.036 84 A CA -0.846 51.197 52.037 0.010 0.000 0.589 84 A CB 0.733 19.629 19.000 -0.174 0.000 1.418 84 A HN 0.652 nan 8.150 nan 0.000 0.539 85 N N -0.492 118.124 118.700 -0.140 0.000 2.473 85 N HA 0.617 5.357 4.740 0.000 0.000 0.291 85 N C -1.859 173.416 175.510 -0.392 0.000 1.083 85 N CA -0.045 52.923 53.050 -0.135 0.000 0.951 85 N CB 0.994 39.426 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 -0.164 0.000 0.961 86 Y CA -0.615 57.382 58.100 -0.172 0.000 1.100 86 Y CB 0.862 39.034 38.460 -0.481 0.000 1.179 86 Y HN 0.430 nan 8.280 nan 0.000 0.454 87 Y N 1.652 122.115 120.300 0.272 0.000 2.446 87 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 87 Y C 0.130 176.106 175.900 0.126 0.000 0.984 87 Y CA -1.399 56.822 58.100 0.202 0.000 1.058 87 Y CB 1.432 39.962 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 28.512 27.740 -1.175 0.000 2.361 88 C HN 0.859 nan 8.230 nan 0.000 0.535 89 Q N 1.493 121.123 119.800 -0.283 0.000 2.320 89 Q HA 0.450 4.790 4.340 0.000 0.000 0.272 89 Q C -1.659 174.074 176.000 -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 -0.199 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 55.150 55.803 -0.459 0.000 0.873 90 Q CB 1.908 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 0.371 115.793 115.700 -0.465 0.000 2.952 91 S HA 0.173 4.643 4.470 0.000 0.000 0.251 91 S C 0.380 174.937 174.600 -0.071 0.000 1.021 91 S CA -0.116 57.760 58.200 -0.540 0.000 1.067 91 S CB -0.262 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 2.042 120.713 118.700 -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 -1.511 119.064 120.500 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 1.197 31.559 30.300 0.104 0.000 1.202 93 R HN 0.118 nan 8.270 nan 0.000 0.469 94 W N 5.116 126.450 121.300 0.056 0.000 2.272 94 W HA 0.313 4.973 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 56.275 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 -0.835 176.126 177.300 -0.565 0.000 1.259 95 P CA -0.383 61.789 63.100 -1.548 0.000 0.826 95 P CB 0.964 31.578 31.700 -1.809 0.000 1.064 96 F N 0.613 120.199 119.950 -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 0.196 57.935 58.000 -0.434 0.000 1.322 96 F CB 0.660 39.425 39.000 -0.392 0.000 1.126 96 F HN 0.339 nan 8.300 nan 0.000 0.599 97 T N -0.298 114.096 114.554 -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 70.664 68.868 -0.144 0.000 1.159 97 T HN 0.236 nan 8.240 nan 0.000 0.499 98 F N 0.241 120.141 119.950 -0.083 0.000 2.492 98 F HA 0.714 5.241 4.527 0.000 0.000 0.327 98 F C 1.160 176.949 175.800 -0.020 0.000 1.079 98 F CA -0.475 57.483 58.000 -0.070 0.000 0.967 98 F CB 1.817 40.758 39.000 -0.098 0.000 1.169 98 F HN 1.029 nan 8.300 nan 0.000 0.472 99 G N -0.163 108.775 108.800 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 0.562 175.613 174.900 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 -0.991 114.811 115.700 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 0.110 0.000 0.977 100 S CA 0.548 58.851 58.200 0.171 0.000 0.926 100 S CB -0.564 62.699 63.200 0.105 0.000 0.769 100 S HN 2.354 nan 8.310 nan 0.000 0.533 101 G N -0.237 108.542 108.800 -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 -0.144 0.000 1.177 101 G CA -0.528 44.305 45.100 -0.444 0.000 0.775 101 G HN 0.460 nan 8.290 nan 0.000 0.613 102 T N 1.937 116.457 114.554 -0.056 0.000 2.848 102 T HA 0.582 4.932 4.350 0.000 0.000 0.285 102 T C 0.059 174.895 174.700 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 70.890 68.868 0.394 0.000 0.976 102 T HN 0.767 nan 8.240 nan 0.000 0.441 103 K N 2.733 123.253 120.400 0.199 0.000 2.172 103 K HA 0.580 4.900 4.320 0.000 0.000 0.276 103 K C -0.995 175.789 176.600 0.306 0.000 1.013 103 K CA -0.938 55.485 56.287 0.227 0.000 0.913 103 K CB 0.582 33.164 32.500 0.136 0.000 1.055 103 K HN 0.381 nan 8.250 nan 0.000 0.461 104 L N 3.340 124.797 121.223 0.390 0.000 2.275 104 L HA 0.446 4.786 4.340 0.000 0.000 0.288 104 L C -0.712 176.281 176.870 0.204 0.000 1.046 104 L CA 0.250 55.284 54.840 0.324 0.000 0.805 104 L CB 0.971 43.304 42.059 0.457 0.000 1.193 104 L HN 0.821 nan 8.230 nan 0.000 0.426 105 E N 5.368 125.651 120.200 0.139 0.000 2.210 105 E HA 0.466 4.816 4.350 0.000 0.000 0.266 105 E C -1.419 175.245 176.600 0.108 0.000 0.883 105 E CA -0.659 55.825 56.400 0.138 0.000 0.761 105 E CB 1.387 31.177 29.700 0.150 0.000 1.156 105 E HN 0.679 nan 8.360 nan 0.000 0.412 106 I N 4.054 124.691 120.570 0.112 0.000 2.354 106 I HA 0.266 4.436 4.170 0.000 0.000 0.292 106 I C -0.186 175.977 176.117 0.075 0.000 0.989 106 I CA -0.807 60.529 61.300 0.059 0.000 1.188 106 I CB 1.610 39.615 38.000 0.009 0.000 1.342 106 I HN 0.332 nan 8.210 nan 0.000 0.457 107 K N 7.423 127.844 120.400 0.035 0.000 2.231 107 K HA 0.292 4.612 4.320 0.000 0.000 0.275 107 K C -0.113 176.370 176.600 -0.195 0.000 1.105 107 K CA -0.502 55.797 56.287 0.020 0.000 0.931 107 K CB 0.613 33.168 32.500 0.091 0.000 1.296 107 K HN 0.577 nan 8.250 nan 0.000 0.446 108 R N 0.758 120.922 120.500 -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 0.283 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 -0.537 51.458 52.037 -0.071 0.000 0.789 109 A CB -0.008 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 41.947 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 1.457 20.560 19.000 0.171 0.000 1.251 111 A HN 0.550 nan 8.150 nan 0.000 0.409 112 A N 3.926 126.796 122.820 0.083 0.000 2.407 112 A HA 0.696 5.016 4.320 0.000 0.000 0.248 112 A C -2.118 175.457 177.584 -0.016 0.000 1.082 112 A CA -1.168 50.863 52.037 -0.010 0.000 0.785 112 A CB -0.315 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 0.165 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 0.063 63.201 63.100 0.062 0.000 0.786 113 P CB 0.688 32.345 31.700 -0.071 0.000 0.927 114 T N 2.179 116.798 114.554 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 3.686 123.633 119.914 0.055 0.000 2.427 115 V HA 0.589 4.709 4.120 0.000 0.000 0.286 115 V C 0.139 176.238 176.094 0.008 0.000 1.034 115 V CA -0.608 61.716 62.300 0.041 0.000 0.893 115 V CB 1.687 33.498 31.823 -0.020 0.000 0.982 115 V HN 0.910 nan 8.190 nan 0.000 0.452 116 S N 4.801 120.508 115.700 0.011 0.000 2.571 116 S HA 0.677 5.147 4.470 0.000 0.000 0.284 116 S C -0.708 173.676 174.600 -0.360 0.000 1.128 116 S CA -0.402 57.685 58.200 -0.188 0.000 0.970 116 S CB 1.874 65.028 63.200 -0.077 0.000 1.039 116 S HN 0.689 nan 8.310 nan 0.000 0.485 117 I N 2.875 123.130 120.570 -0.526 0.000 2.530 117 I HA 0.669 4.839 4.170 0.000 0.000 0.297 117 I C -1.909 173.823 176.117 -0.642 0.000 1.011 117 I CA -1.080 60.017 61.300 -0.337 0.000 1.107 117 I CB 0.953 38.947 38.000 -0.010 0.000 1.285 117 I HN 0.559 nan 8.210 nan 0.000 0.436 118 F N 6.732 126.623 119.950 -0.099 0.000 2.518 118 F HA 0.555 5.082 4.527 0.000 0.000 0.323 118 F C -2.369 173.219 175.800 -0.353 0.000 1.129 118 F CA -2.349 55.507 58.000 -0.240 0.000 0.920 118 F CB 1.333 40.181 39.000 -0.253 0.000 1.160 118 F HN 0.242 nan 8.300 nan 0.000 0.440 119 P HA 0.175 nan 4.420 nan 0.000 0.274 119 P C -2.434 174.681 177.300 -0.308 0.000 1.231 119 P CA -1.078 61.590 63.100 -0.721 0.000 0.790 119 P CB 0.061 31.212 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 0.153 63.077 63.100 -0.293 0.000 0.772 120 P CB 0.370 31.770 31.700 -0.500 0.000 0.855 121 S N 0.585 116.195 115.700 -0.150 0.000 2.603 121 S HA 0.098 4.568 4.470 0.000 0.000 0.268 121 S C 1.564 176.117 174.600 -0.078 0.000 1.317 121 S CA 0.037 58.177 58.200 -0.100 0.000 1.012 121 S CB 0.331 63.480 63.200 -0.086 0.000 0.926 121 S HN 0.558 nan 8.310 nan 0.000 0.539 122 S N 0.912 116.584 115.700 -0.047 0.000 2.402 122 S HA -0.135 4.335 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 0.993 59.178 58.200 -0.025 0.000 0.974 122 S CB -0.788 62.405 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 1.395 57.775 56.400 -0.033 0.000 0.804 123 E CB -0.335 29.344 29.700 -0.035 0.000 0.745 123 E HN 0.798 nan 8.360 nan 0.000 0.458 124 Q N 0.438 120.204 119.800 -0.057 0.000 2.049 124 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 124 Q C 2.113 178.077 176.000 -0.059 0.000 0.971 124 Q CA 0.878 56.641 55.803 -0.067 0.000 0.833 124 Q CB -0.054 28.626 28.738 -0.097 0.000 0.896 124 Q HN 0.292 nan 8.270 nan 0.000 0.434 125 L N 0.416 121.602 121.223 -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 1.578 56.400 54.840 -0.030 0.000 0.754 125 L CB -0.635 41.423 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 2.977 126 T HA -0.118 4.232 4.350 0.000 0.000 0.271 126 T C 1.772 176.468 174.700 -0.007 0.000 1.105 126 T CA 1.424 63.521 62.100 -0.005 0.000 1.116 126 T CB -0.192 68.671 68.868 -0.008 0.000 0.878 126 T HN 0.540 nan 8.240 nan 0.000 0.509 127 S N -0.150 115.541 115.700 -0.015 0.000 2.557 127 S HA 0.451 4.921 4.470 0.000 0.000 0.223 127 S C 1.615 176.209 174.600 -0.011 0.000 0.969 127 S CA 0.270 58.461 58.200 -0.015 0.000 0.927 127 S CB 0.133 63.320 63.200 -0.022 0.000 0.806 127 S HN 0.602 nan 8.310 nan 0.000 0.489 128 G N -0.096 108.701 108.800 -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 44.873 45.100 0.003 0.000 0.682 128 G HN 1.225 nan 8.290 nan 0.000 0.522 129 G N -1.236 107.547 108.800 -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 0.742 123.476 122.820 -0.143 0.000 2.446 130 A HA 0.750 5.070 4.320 0.000 0.000 0.282 130 A C -0.386 177.022 177.584 -0.292 0.000 1.102 130 A CA -0.488 51.367 52.037 -0.303 0.000 0.737 130 A CB 1.416 20.125 19.000 -0.484 0.000 1.212 130 A HN 0.766 nan 8.150 nan 0.000 0.434 131 S N 1.088 116.622 115.700 -0.277 0.000 2.449 131 S HA 0.566 5.036 4.470 0.000 0.000 0.310 131 S C -0.272 174.196 174.600 -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 64.558 63.200 -0.153 0.000 1.007 131 S HN 0.647 nan 8.310 nan 0.000 0.474 132 V N 4.112 123.911 119.914 -0.191 0.000 2.370 132 V HA 0.449 4.569 4.120 0.000 0.000 0.279 132 V C -0.179 175.972 176.094 0.095 0.000 1.029 132 V CA -0.634 61.652 62.300 -0.024 0.000 0.870 132 V CB 1.238 33.087 31.823 0.043 0.000 0.984 132 V HN 0.649 nan 8.190 nan 0.000 0.451 133 V N 4.134 124.142 119.914 0.157 0.000 2.513 133 V HA 0.476 4.596 4.120 0.000 0.000 0.299 133 V C -0.158 176.064 176.094 0.214 0.000 1.035 133 V CA -0.459 61.923 62.300 0.135 0.000 0.889 133 V CB 1.811 33.561 31.823 -0.123 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.440 134 C N 6.350 125.779 119.300 0.216 0.000 2.396 134 C HA 0.766 5.226 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 0.212 27.961 27.740 0.015 0.000 2.110 134 C HN 0.658 nan 8.230 nan 0.000 0.473 135 F N 6.375 126.452 119.950 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 4.222 125.645 121.223 0.333 0.000 2.356 136 L HA 0.363 4.703 4.340 0.000 0.000 0.264 136 L C -0.462 176.636 176.870 0.380 0.000 1.029 136 L CA -0.259 54.741 54.840 0.266 0.000 0.897 136 L CB 0.420 42.583 42.059 0.173 0.000 1.256 136 L HN 0.617 nan 8.230 nan 0.000 0.444 137 N N 3.547 122.414 118.700 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 -0.740 52.413 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 0.940 53.971 53.050 -0.031 0.000 0.730 138 N CB -1.166 37.325 38.487 0.005 0.000 0.894 138 N HN 0.399 nan 8.380 nan 0.000 0.544 139 F N -1.001 119.002 119.950 0.088 0.000 2.557 139 F HA 0.840 5.367 4.527 0.000 0.000 0.336 139 F C -0.394 175.560 175.800 0.257 0.000 1.058 139 F CA -1.400 56.616 58.000 0.026 0.000 0.988 139 F CB 1.131 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 1.666 122.224 120.300 0.431 0.000 2.474 140 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 140 Y C -3.009 173.187 175.900 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 -0.331 176.901 177.300 -0.113 0.000 1.244 141 P CA 0.018 62.722 63.100 -0.660 0.000 0.793 141 P CB 0.970 32.409 31.700 -0.434 0.000 0.984 142 K N -0.449 119.640 120.400 -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 -0.271 0.000 0.970 142 K CB -0.357 31.396 32.500 -1.245 0.000 0.773 142 K HN 0.270 nan 8.250 nan 0.000 0.479 143 D N 1.969 122.327 120.400 -0.071 0.000 2.401 143 D HA 0.144 4.784 4.640 0.000 0.000 0.254 143 D C -0.286 175.990 176.300 -0.041 0.000 1.192 143 D CA 0.582 54.532 54.000 -0.085 0.000 0.885 143 D CB 0.932 41.639 40.800 -0.155 0.000 1.147 143 D HN 0.284 nan 8.370 nan 0.000 0.478 144 I N 1.681 122.247 120.570 -0.008 0.000 2.882 144 I HA 0.177 4.347 4.170 0.000 0.000 0.298 144 I C -1.743 174.393 176.117 0.032 0.000 1.462 144 I CA -0.741 60.528 61.300 -0.051 0.000 1.000 144 I CB 2.187 39.989 38.000 -0.330 0.000 1.340 144 I HN 0.132 nan 8.210 nan 0.000 0.462 145 N N 4.729 123.429 118.700 0.001 0.000 2.238 145 N HA 0.554 5.294 4.740 0.000 0.000 0.302 145 N C -1.626 173.890 175.510 0.011 0.000 1.072 145 N CA -0.360 52.715 53.050 0.042 0.000 0.792 145 N CB 3.094 41.594 38.487 0.021 0.000 1.425 145 N HN 0.311 nan 8.380 nan 0.000 0.478 146 V N 1.246 121.185 119.914 0.042 0.000 2.680 146 V HA 0.529 4.649 4.120 0.000 0.000 0.309 146 V C -0.857 175.233 176.094 -0.007 0.000 1.052 146 V CA -0.572 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 2.933 124.235 121.300 0.004 0.000 2.551 148 W HA 0.458 5.118 4.660 0.000 0.000 0.330 148 W C -0.332 176.167 176.519 -0.032 0.000 1.063 148 W CA -0.476 56.868 57.345 -0.002 0.000 1.222 148 W CB 1.609 31.078 29.460 0.016 0.000 1.349 148 W HN 0.272 nan 8.180 nan 0.000 0.536 149 K N 3.698 124.208 120.400 0.183 0.000 2.482 149 K HA 0.532 4.852 4.320 0.000 0.000 0.251 149 K C -1.186 175.393 176.600 -0.034 0.000 0.936 149 K CA -0.772 55.540 56.287 0.042 0.000 0.791 149 K CB 2.125 34.612 32.500 -0.022 0.000 1.213 149 K HN 0.353 nan 8.250 nan 0.000 0.428 150 I N 2.822 123.298 120.570 -0.156 0.000 2.389 150 I HA 0.127 4.297 4.170 0.000 0.000 0.288 150 I C -0.368 175.566 176.117 -0.305 0.000 0.999 150 I CA -0.440 60.621 61.300 -0.398 0.000 1.129 150 I CB 1.543 39.171 38.000 -0.620 0.000 1.288 150 I HN 0.692 nan 8.210 nan 0.000 0.444 151 D N 5.436 125.665 120.400 -0.285 0.000 2.708 151 D HA -0.200 4.440 4.640 0.000 0.000 0.236 151 D C 1.138 177.374 176.300 -0.107 0.000 1.146 151 D CA 1.488 55.393 54.000 -0.159 0.000 0.662 151 D CB -0.875 39.868 40.800 -0.095 0.000 1.059 151 D HN 1.167 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 0.552 116.210 115.700 -0.070 0.000 2.456 153 S HA 0.492 4.962 4.470 0.000 0.000 0.316 153 S C 0.065 174.641 174.600 -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 2.050 122.243 120.200 -0.012 0.000 2.608 154 E HA -0.051 4.299 4.350 0.000 0.000 0.259 154 E C -0.025 176.589 176.600 0.024 0.000 0.951 154 E CA 0.214 56.626 56.400 0.020 0.000 0.945 154 E CB 0.436 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 2.877 123.419 120.500 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 31.558 30.300 0.021 0.000 1.173 155 R HN 0.688 nan 8.270 nan 0.000 0.456 156 Q N 1.232 121.054 119.800 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 29.296 28.738 0.047 0.000 1.216 156 Q HN 0.523 nan 8.270 nan 0.000 0.558 157 N N 0.540 119.233 118.700 -0.012 0.000 2.518 157 N HA 0.279 5.019 4.740 0.000 0.000 0.266 157 N C 0.606 176.079 175.510 -0.061 0.000 1.196 157 N CA 1.399 54.435 53.050 -0.023 0.000 0.947 157 N CB 0.783 39.264 38.487 -0.011 0.000 1.098 157 N HN 0.374 nan 8.380 nan 0.000 0.450 158 G N -0.515 108.250 108.800 -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 -0.313 174.498 174.900 -0.150 0.000 0.977 158 G CA 0.179 45.224 45.100 -0.092 0.000 0.652 158 G HN 0.461 nan 8.290 nan 0.000 0.531 159 V N 1.501 121.335 119.914 -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 -0.457 61.751 62.300 -0.153 0.000 0.881 159 V CB 1.596 33.347 31.823 -0.120 0.000 0.982 159 V HN 0.304 nan 8.190 nan 0.000 0.451 160 L N 5.423 126.621 121.223 -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 -0.550 54.283 54.840 -0.011 0.000 0.821 160 L CB 2.104 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 1.187 119.834 118.700 -0.089 0.000 2.404 161 N HA 0.554 5.294 4.740 0.000 0.000 0.297 161 N C -1.089 174.108 175.510 -0.521 0.000 1.163 161 N CA -0.467 52.365 53.050 -0.362 0.000 0.864 161 N CB 2.330 40.473 38.487 -0.573 0.000 1.247 161 N HN 0.441 nan 8.380 nan 0.000 0.510 162 S N 0.361 115.647 115.700 -0.691 0.000 2.572 162 S HA 0.572 5.042 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 57.235 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 0.607 177.194 176.519 0.113 0.000 1.044 163 W CA -0.806 56.627 57.345 0.146 0.000 1.225 163 W CB 1.656 31.210 29.460 0.157 0.000 1.396 163 W HN 0.786 nan 8.180 nan 0.000 0.499 164 T N -1.088 113.633 114.554 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 -0.139 120.326 120.400 0.109 0.000 2.423 165 D HA 0.243 4.883 4.640 0.000 0.000 0.255 165 D C 0.106 176.351 176.300 -0.093 0.000 1.174 165 D CA -0.369 53.689 54.000 0.098 0.000 1.008 165 D CB 0.579 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 0.776 120.429 119.800 -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 0.555 28.992 28.738 -0.503 0.000 1.214 166 Q HN 0.346 nan 8.270 nan 0.000 0.392 167 D N 1.155 121.356 120.400 -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 0.084 53.978 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 3.265 118.926 115.700 -0.066 0.000 2.660 168 S HA -0.013 4.457 4.470 0.000 0.000 0.223 168 S C 1.204 175.790 174.600 -0.025 0.000 0.963 168 S CA 0.093 58.277 58.200 -0.028 0.000 0.932 168 S CB 0.007 63.205 63.200 -0.004 0.000 0.775 168 S HN 0.360 nan 8.310 nan 0.000 0.531 169 K N 1.810 122.184 120.400 -0.043 0.000 2.214 169 K HA 0.098 4.418 4.320 0.000 0.000 0.201 169 K C 0.647 177.225 176.600 -0.038 0.000 1.049 169 K CA 1.268 57.534 56.287 -0.035 0.000 0.978 169 K CB -0.103 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 -0.377 175.880 176.300 -0.071 0.000 1.400 170 D CA -0.081 53.887 54.000 -0.053 0.000 0.800 170 D CB 0.263 41.037 40.800 -0.043 0.000 1.145 170 D HN -0.135 nan 8.370 nan 0.000 0.501 171 S N -0.588 115.058 115.700 -0.089 0.000 3.380 171 S HA -0.182 4.288 4.470 0.000 0.000 0.300 171 S C 0.678 175.227 174.600 -0.086 0.000 1.255 171 S CA 1.320 59.459 58.200 -0.102 0.000 0.963 171 S CB -2.396 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 -1.550 112.934 114.554 -0.116 0.000 2.893 172 T HA 0.776 5.126 4.350 0.000 0.000 0.279 172 T C -0.300 174.192 174.700 -0.346 0.000 0.991 172 T CA -0.598 61.476 62.100 -0.043 0.000 0.950 172 T CB 0.989 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 0.348 175.739 175.900 -0.848 0.000 1.038 173 Y CA -0.905 56.886 58.100 -0.515 0.000 1.100 173 Y CB 2.611 40.752 38.460 -0.532 0.000 1.281 173 Y HN 0.823 nan 8.280 nan 0.000 0.488 174 S N 1.854 117.377 115.700 -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 57.240 58.200 -0.097 0.000 0.855 174 S CB 2.160 65.314 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 0.557 5.037 4.480 0.000 0.000 0.287 175 M C -1.576 174.785 176.300 0.102 0.000 1.183 175 M CA -0.387 54.994 55.300 0.134 0.000 0.916 175 M CB 2.002 34.704 32.600 0.170 0.000 1.701 175 M HN 0.781 nan 8.290 nan 0.000 0.470 176 S N 2.052 117.750 115.700 -0.004 0.000 2.532 176 S HA 0.769 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 -0.640 57.665 58.200 0.176 0.000 1.025 176 S CB 1.971 65.326 63.200 0.258 0.000 1.056 176 S HN 0.692 nan 8.310 nan 0.000 0.494 177 S N 1.447 117.252 115.700 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 5.208 119.843 114.554 0.135 0.000 2.786 178 T HA 0.434 4.784 4.350 0.000 0.000 0.283 178 T C -0.959 173.592 174.700 -0.248 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 4.403 125.304 121.223 -0.537 0.000 2.264 179 L HA 0.528 4.868 4.340 0.000 0.000 0.287 179 L C -0.233 176.419 176.870 -0.365 0.000 1.039 179 L CA 0.138 54.568 54.840 -0.684 0.000 0.829 179 L CB 0.587 41.862 42.059 -1.306 0.000 1.211 179 L HN 0.546 nan 8.230 nan 0.000 0.427 180 T N 6.655 121.068 114.554 -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 0.746 69.548 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 0.764 177.645 176.870 0.017 0.000 1.026 181 L CA -1.395 53.451 54.840 0.010 0.000 0.828 181 L CB 2.199 44.324 42.059 0.109 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 1.480 70.376 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 32.135 32.500 0.084 0.000 0.713 183 K HN 0.702 nan 8.250 nan 0.000 0.444 184 D N 0.298 120.762 120.400 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 55.595 54.000 0.078 0.000 0.828 184 D CB -0.205 40.623 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 1.908 178.688 176.600 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 29.384 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 1.734 177.773 175.900 0.231 0.000 1.137 186 Y CA 1.703 59.952 58.100 0.248 0.000 1.181 186 Y CB 0.061 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 0.767 120.990 120.200 0.037 0.000 2.268 187 E HA -0.151 4.199 4.350 0.000 0.000 0.195 187 E C 1.393 177.927 176.600 -0.110 0.000 0.995 187 E CA 1.075 57.431 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 0.171 4.511 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 -0.032 55.895 56.100 -0.289 0.000 1.102 188 R CB 0.053 30.169 30.300 -0.305 0.000 1.278 188 R HN -0.029 nan 8.270 nan 0.000 0.560 189 H N -0.151 118.871 119.070 -0.081 0.000 2.851 189 H HA 0.181 4.737 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 31.747 29.762 -0.242 0.000 1.757 189 H HN 0.102 nan 8.280 nan 0.000 0.546 190 N N 1.005 119.681 118.700 -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 53.388 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 -0.588 115.007 115.700 -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 57.367 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 0.876 120.900 120.300 -0.459 0.000 2.376 192 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 192 Y C 0.615 176.361 175.900 -0.256 0.000 0.965 192 Y CA -0.547 57.370 58.100 -0.307 0.000 1.078 192 Y CB 2.382 40.638 38.460 -0.340 0.000 1.193 192 Y HN 0.961 nan 8.280 nan 0.000 0.452 193 T N -0.434 114.139 114.554 0.031 0.000 2.912 193 T HA 0.572 4.922 4.350 0.000 0.000 0.299 193 T C -1.290 173.254 174.700 -0.260 0.000 1.052 193 T CA -0.747 61.299 62.100 -0.089 0.000 0.996 193 T CB 1.328 70.136 68.868 -0.100 0.000 1.070 193 T HN 0.789 nan 8.240 nan 0.000 0.465 194 C N 3.108 122.145 119.300 -0.438 0.000 2.379 194 C HA 0.739 5.199 4.460 0.000 0.000 0.323 194 C C -0.641 174.112 174.990 -0.396 0.000 1.262 194 C CA -0.257 58.312 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 -0.896 175.605 176.600 -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 2.379 125.125 122.820 -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 1.164 20.098 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 0.154 69.004 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 0.867 176.164 175.328 -0.053 0.000 1.158 198 H CA -0.695 55.287 56.048 -0.110 0.000 1.159 198 H CB 1.940 31.608 29.762 -0.156 0.000 1.757 198 H HN 0.587 nan 8.280 nan 0.000 0.546 199 K N 1.303 121.379 120.400 -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 2.403 58.513 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 0.758 175.524 174.700 0.111 0.000 1.145 200 T CA 0.556 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 0.099 115.846 115.700 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 1.615 64.842 63.200 0.045 0.000 1.096 201 S HN 0.365 nan 8.310 nan 0.000 0.471 202 T N 0.983 115.541 114.554 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 3.108 118.808 115.700 -0.001 0.000 2.509 203 S HA 0.556 5.026 4.470 0.000 0.000 0.297 203 S C -2.508 172.087 174.600 -0.008 0.000 1.118 203 S CA -1.316 56.880 58.200 -0.007 0.000 1.074 203 S CB 1.668 64.865 63.200 -0.006 0.000 1.038 203 S HN 0.350 nan 8.310 nan 0.000 0.498 204 P HA 0.252 nan 4.420 nan 0.000 0.272 204 P C -0.978 176.304 177.300 -0.031 0.000 1.223 204 P CA -0.244 62.840 63.100 -0.028 0.000 0.784 204 P CB 0.560 32.237 31.700 -0.039 0.000 0.923 205 I N 2.086 122.633 120.570 -0.040 0.000 2.312 205 I HA 0.212 4.382 4.170 0.000 0.000 0.290 205 I C 0.571 176.648 176.117 -0.066 0.000 1.008 205 I CA -0.887 60.388 61.300 -0.042 0.000 1.226 205 I CB 1.516 39.494 38.000 -0.037 0.000 1.371 205 I HN 0.146 nan 8.210 nan 0.000 0.468 206 V N 4.289 124.165 119.914 -0.063 0.000 2.628 206 V HA 0.694 4.814 4.120 0.000 0.000 0.306 206 V C -0.683 175.365 176.094 -0.075 0.000 1.045 206 V CA -0.615 61.634 62.300 -0.084 0.000 0.905 206 V CB 2.011 33.789 31.823 -0.075 0.000 0.997 206 V HN 0.535 nan 8.190 nan 0.000 0.436 207 K N 2.794 123.136 120.400 -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 -0.360 55.884 56.287 -0.071 0.000 0.793 207 K CB 2.261 34.707 32.500 -0.089 0.000 1.211 207 K HN 0.959 nan 8.250 nan 0.000 0.426 208 S N 1.142 116.842 115.700 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 0.150 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 -0.733 119.263 119.950 0.077 0.000 2.708 209 F HA 0.675 5.202 4.527 0.000 0.000 0.309 209 F C -1.883 174.003 175.800 0.143 0.000 1.120 209 F CA -0.960 57.090 58.000 0.082 0.000 0.978 209 F CB 0.411 39.452 39.000 0.068 0.000 1.283 209 F HN 0.389 nan 8.300 nan 0.000 0.439 210 N N 1.855 120.723 118.700 0.280 0.000 2.443 210 N HA 0.419 5.159 4.740 0.000 0.000 0.295 210 N C 0.666 176.393 175.510 0.363 0.000 1.076 210 N CA -0.904 52.261 53.050 0.191 0.000 0.919 210 N CB 1.997 40.548 38.487 0.108 0.000 1.176 210 N HN 0.807 nan 8.380 nan 0.000 0.487 211 R N 1.376 122.053 120.500 0.295 0.000 2.200 211 R HA -0.117 4.223 4.340 0.000 0.000 0.234 211 R C 0.604 177.006 176.300 0.170 0.000 1.127 211 R CA 1.215 57.479 56.100 0.273 0.000 0.989 211 R CB -0.423 29.903 30.300 0.044 0.000 0.869 211 R HN 0.728 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