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 3fb6_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 -0.054 0.000 0.688 2 I N 0.979 121.533 120.570 -0.027 0.000 2.452 2 I HA 0.125 4.295 4.170 0.000 0.000 0.287 2 I C 0.155 176.255 176.117 -0.028 0.000 1.079 2 I CA -0.268 61.019 61.300 -0.022 0.000 1.387 2 I CB 0.162 38.143 38.000 -0.032 0.000 1.404 2 I HN 0.227 nan 8.210 nan 0.000 0.522 3 L N 8.257 129.476 121.223 -0.007 0.000 2.276 3 L HA 0.477 4.817 4.340 0.000 0.000 0.286 3 L C -0.944 175.929 176.870 0.006 0.000 1.061 3 L CA -0.212 54.629 54.840 0.002 0.000 0.807 3 L CB 0.724 42.791 42.059 0.015 0.000 1.177 3 L HN 0.313 nan 8.230 nan 0.000 0.429 4 L N 5.088 126.312 121.223 0.003 0.000 2.280 4 L HA 0.493 4.833 4.340 0.000 0.000 0.287 4 L C 0.053 176.946 176.870 0.038 0.000 1.023 4 L CA 0.058 54.900 54.840 0.004 0.000 0.819 4 L CB 1.251 43.284 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 -0.013 174.746 174.700 0.098 0.000 0.970 5 T CA -0.412 61.731 62.100 0.072 0.000 0.980 5 T CB 0.656 69.564 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 0.544 4.884 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 3.033 118.809 115.700 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 -1.256 56.999 58.200 0.093 0.000 0.947 7 S CB 1.195 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 0.395 177.743 177.300 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 1.849 124.711 122.820 0.069 0.000 2.066 9 A HA 0.108 4.428 4.320 0.000 0.000 0.218 9 A C 1.198 178.834 177.584 0.086 0.000 1.157 9 A CA 0.817 52.899 52.037 0.075 0.000 0.670 9 A CB -0.519 18.515 19.000 0.056 0.000 0.804 9 A HN 0.561 nan 8.150 nan 0.000 0.453 10 I N -0.534 120.080 120.570 0.073 0.000 2.619 10 I HA 0.424 4.594 4.170 0.000 0.000 0.292 10 I C -1.469 174.676 176.117 0.046 0.000 1.100 10 I CA -0.767 60.579 61.300 0.077 0.000 1.043 10 I CB 2.289 40.328 38.000 0.065 0.000 1.239 10 I HN 0.013 nan 8.210 nan 0.000 0.420 11 L N 4.873 126.118 121.223 0.037 0.000 2.376 11 L HA 0.539 4.879 4.340 0.000 0.000 0.275 11 L C -0.662 176.193 176.870 -0.025 0.000 0.987 11 L CA 0.032 54.843 54.840 -0.047 0.000 0.828 11 L CB 1.877 43.818 42.059 -0.197 0.000 1.249 11 L HN 0.501 nan 8.230 nan 0.000 0.409 12 S N 3.722 119.410 115.700 -0.020 0.000 2.433 12 S HA 0.783 5.253 4.470 0.000 0.000 0.310 12 S C -0.697 173.888 174.600 -0.025 0.000 1.097 12 S CA -0.494 57.711 58.200 0.009 0.000 1.103 12 S CB 1.642 64.865 63.200 0.038 0.000 0.992 12 S HN 0.515 nan 8.310 nan 0.000 0.469 13 V N 2.798 122.697 119.914 -0.024 0.000 3.078 13 V HA 0.683 4.803 4.120 0.000 0.000 0.311 13 V C -0.456 175.619 176.094 -0.030 0.000 1.138 13 V CA -0.508 61.763 62.300 -0.048 0.000 1.007 13 V CB 2.536 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 4.357 120.032 115.700 -0.041 0.000 2.646 14 S HA 0.574 5.044 4.470 0.000 0.000 0.276 14 S C -2.690 171.879 174.600 -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 0.749 nan 8.310 nan 0.000 0.533 15 P HA 0.143 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 1.030 64.097 63.100 -0.057 0.000 0.766 15 P CB 0.154 31.817 31.700 -0.061 0.000 0.820 16 G N 1.145 109.910 108.800 -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 0.220 175.080 174.900 -0.067 0.000 0.975 16 G CA 0.149 45.213 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 0.656 177.195 176.600 -0.102 0.000 1.050 17 E CA -0.988 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 2.564 123.002 120.500 -0.104 0.000 2.490 18 R HA 0.313 4.653 4.340 0.000 0.000 0.280 18 R C -1.154 175.053 176.300 -0.155 0.000 1.077 18 R CA -0.324 55.701 56.100 -0.125 0.000 1.065 18 R CB 1.101 31.338 30.300 -0.105 0.000 1.003 18 R HN 0.328 nan 8.270 nan 0.000 0.470 19 V N 2.634 122.427 119.914 -0.200 0.000 2.962 19 V HA 0.532 4.652 4.120 0.000 0.000 0.313 19 V C -1.308 174.586 176.094 -0.333 0.000 1.099 19 V CA -0.403 61.718 62.300 -0.297 0.000 0.971 19 V CB 2.713 34.300 31.823 -0.393 0.000 1.028 19 V HN 0.898 nan 8.190 nan 0.000 0.430 20 S N 5.277 120.738 115.700 -0.398 0.000 2.647 20 S HA 0.682 5.152 4.470 0.000 0.000 0.300 20 S C -1.122 173.253 174.600 -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 1.736 121.567 119.950 -0.198 0.000 2.399 21 F HA 0.588 5.115 4.527 0.000 0.000 0.334 21 F C 0.999 176.822 175.800 0.038 0.000 1.097 21 F CA -0.527 57.410 58.000 -0.105 0.000 1.076 21 F CB 1.363 40.247 39.000 -0.193 0.000 1.162 21 F HN 0.438 nan 8.300 nan 0.000 0.495 22 S N 2.048 117.945 115.700 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 64.391 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 -0.682 174.490 174.990 0.303 0.000 1.121 23 C CA -0.637 58.576 59.018 0.325 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 4.649 125.267 120.500 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 -0.127 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 2.295 125.217 122.820 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 20.201 19.000 0.145 0.000 1.096 25 A HN 0.983 nan 8.150 nan 0.000 0.495 26 S N 0.904 116.633 115.700 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 1.193 59.416 58.200 0.039 0.000 0.957 26 S CB -0.550 62.666 63.200 0.028 0.000 0.764 26 S HN 0.930 nan 8.310 nan 0.000 0.514 27 Q N -0.485 119.344 119.800 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 1.103 29.864 28.738 0.039 0.000 1.470 27 Q HN -0.022 nan 8.270 nan 0.000 0.406 28 S N 0.694 116.432 115.700 0.062 0.000 2.525 28 S HA 0.216 4.686 4.470 0.000 0.000 0.285 28 S C 0.507 175.163 174.600 0.093 0.000 1.283 28 S CA -0.347 57.901 58.200 0.081 0.000 1.072 28 S CB -0.318 62.916 63.200 0.057 0.000 0.867 28 S HN 0.568 nan 8.310 nan 0.000 0.492 29 I N 2.770 123.425 120.570 0.142 0.000 3.707 29 I HA 0.511 4.681 4.170 0.000 0.000 0.330 29 I C 1.030 177.225 176.117 0.129 0.000 1.572 29 I CA -0.375 60.985 61.300 0.100 0.000 1.104 29 I CB -0.418 37.595 38.000 0.022 0.000 1.240 29 I HN 0.821 nan 8.210 nan 0.000 0.475 30 G N 3.021 111.918 108.800 0.162 0.000 2.629 30 G HA2 -0.413 3.547 3.960 0.000 0.000 0.313 30 G HA3 -0.413 3.547 3.960 0.000 0.000 0.313 30 G C 0.672 175.732 174.900 0.267 0.000 1.217 30 G CA 1.207 46.404 45.100 0.161 0.000 0.994 30 G HN 0.754 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 0.071 174.781 174.700 0.016 0.000 1.013 31 T CA 0.790 63.023 62.100 0.221 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 1.966 122.309 120.400 -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 -0.082 53.749 54.000 -0.283 0.000 0.927 32 D CB 0.030 40.753 40.800 -0.128 0.000 1.129 32 D HN 0.413 nan 8.370 nan 0.000 0.458 33 I N 0.783 120.793 120.570 -0.933 0.000 2.569 33 I HA 0.223 4.393 4.170 0.000 0.000 0.296 33 I C -0.944 174.493 176.117 -1.133 0.000 1.028 33 I CA -0.654 59.982 61.300 -1.106 0.000 1.082 33 I CB 1.480 38.697 38.000 -1.305 0.000 1.264 33 I HN 0.029 nan 8.210 nan 0.000 0.429 34 H N 4.588 123.330 119.070 -0.547 0.000 2.717 34 H HA 0.360 4.916 4.556 0.000 0.000 0.366 34 H C -1.708 173.299 175.328 -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 1.691 122.817 121.300 -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 -0.206 0.000 1.220 35 W CB 1.036 30.445 29.460 -0.085 0.000 1.373 35 W HN 0.400 nan 8.180 nan 0.000 0.507 36 Y N 0.983 121.451 120.300 0.279 0.000 2.499 36 Y HA 0.383 4.933 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 2.586 122.396 119.800 0.017 0.000 2.312 37 Q HA 0.403 4.743 4.340 0.000 0.000 0.263 37 Q C -1.487 174.415 176.000 -0.163 0.000 0.995 37 Q CA -0.864 54.752 55.803 -0.312 0.000 0.853 37 Q CB 1.827 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 4.281 123.964 119.800 -0.194 0.000 2.337 38 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 38 Q C -1.188 174.757 176.000 -0.090 0.000 0.982 38 Q CA -0.494 55.263 55.803 -0.077 0.000 0.734 38 Q CB 1.264 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 0.294 4.634 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 -0.378 55.693 56.100 -0.049 0.000 1.163 39 R CB 0.603 30.881 30.300 -0.036 0.000 1.100 39 R HN 0.536 nan 8.270 nan 0.000 0.547 40 T N 3.304 117.850 114.554 -0.012 0.000 2.849 40 T HA -0.069 4.281 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 0.391 62.489 62.100 -0.003 0.000 1.161 40 T CB -0.142 68.727 68.868 0.001 0.000 0.989 40 T HN 0.633 nan 8.240 nan 0.000 0.523 41 N N 0.243 118.938 118.700 -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 1.344 54.384 53.050 -0.016 0.000 0.770 41 N CB -1.191 37.289 38.487 -0.013 0.000 1.137 41 N HN 0.845 nan 8.380 nan 0.000 0.566 42 G N -0.654 108.127 108.800 -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 -0.078 174.792 174.900 -0.051 0.000 1.230 42 G CA 0.202 45.279 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 0.663 5.133 4.470 0.000 0.000 0.276 43 S C -2.681 171.876 174.600 -0.071 0.000 1.222 43 S CA -1.098 57.058 58.200 -0.073 0.000 1.014 43 S CB 1.561 64.723 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 -0.718 176.598 177.300 0.027 0.000 1.209 44 P CA -0.230 62.831 63.100 -0.065 0.000 0.776 44 P CB 0.352 31.926 31.700 -0.209 0.000 0.876 45 R N 2.630 123.186 120.500 0.093 0.000 2.532 45 R HA 0.402 4.742 4.340 0.000 0.000 0.297 45 R C -1.146 175.215 176.300 0.101 0.000 0.984 45 R CA -1.074 55.074 56.100 0.079 0.000 0.884 45 R CB 0.785 31.075 30.300 -0.017 0.000 1.182 45 R HN 0.325 nan 8.270 nan 0.000 0.442 46 L N 5.537 126.807 121.223 0.078 0.000 2.513 46 L HA 0.089 4.429 4.340 0.000 0.000 0.272 46 L C -0.119 176.642 176.870 -0.182 0.000 1.187 46 L CA 0.784 55.523 54.840 -0.168 0.000 0.895 46 L CB 0.620 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 5.285 126.371 121.223 -0.228 0.000 2.433 47 L HA 0.360 4.700 4.340 0.000 0.000 0.200 47 L C 0.190 176.992 176.870 -0.113 0.000 1.059 47 L CA 0.142 54.851 54.840 -0.217 0.000 0.835 47 L CB 0.158 42.048 42.059 -0.281 0.000 1.076 47 L HN 0.466 nan 8.230 nan 0.000 0.481 48 I N 0.356 120.898 120.570 -0.048 0.000 2.722 48 I HA 0.235 4.405 4.170 0.000 0.000 0.295 48 I C -1.071 175.076 176.117 0.049 0.000 1.161 48 I CA -0.651 60.679 61.300 0.050 0.000 1.032 48 I CB 2.561 40.645 38.000 0.140 0.000 1.244 48 I HN 0.032 nan 8.210 nan 0.000 0.421 49 K N 4.063 124.514 120.400 0.084 0.000 2.328 49 K HA 0.551 4.871 4.320 0.000 0.000 0.246 49 K C -1.000 175.729 176.600 0.213 0.000 0.955 49 K CA -0.765 55.583 56.287 0.102 0.000 0.817 49 K CB 1.364 33.852 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 1.083 177.005 175.900 0.038 0.000 1.275 50 Y CA 0.857 58.978 58.100 0.035 0.000 1.066 50 Y CB -2.444 36.066 38.460 0.084 0.000 1.305 50 Y HN 1.064 nan 8.280 nan 0.000 0.499 51 A N -1.386 121.486 122.820 0.087 0.000 3.292 51 A HA -0.407 3.913 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 1.758 nan 8.150 nan 0.000 0.679 52 S N -1.264 114.562 115.700 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 63.381 63.200 0.134 0.000 1.171 52 S HN 0.634 nan 8.310 nan 0.000 0.669 53 E N 2.459 122.758 120.200 0.165 0.000 2.259 53 E HA 0.422 4.772 4.350 0.000 0.000 0.281 53 E C -0.529 176.137 176.600 0.110 0.000 1.037 53 E CA -0.255 56.230 56.400 0.141 0.000 0.854 53 E CB 1.070 30.886 29.700 0.192 0.000 1.051 53 E HN 0.294 nan 8.360 nan 0.000 0.409 54 S N 2.791 118.541 115.700 0.083 0.000 2.585 54 S HA 0.188 4.658 4.470 0.000 0.000 0.273 54 S C 0.185 174.816 174.600 0.051 0.000 1.339 54 S CA -0.383 57.855 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 2.358 122.946 120.570 0.031 0.000 2.433 55 I HA 0.243 4.413 4.170 0.000 0.000 0.292 55 I C 0.649 176.776 176.117 0.016 0.000 1.001 55 I CA -0.663 60.645 61.300 0.013 0.000 1.119 55 I CB 1.472 39.460 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 1.060 175.668 174.600 0.013 0.000 1.314 56 S CA 0.362 58.573 58.200 0.018 0.000 1.062 56 S CB 1.105 64.315 63.200 0.017 0.000 0.865 56 S HN 1.290 nan 8.310 nan 0.000 0.498 57 G N 1.614 110.426 108.800 0.019 0.000 2.232 57 G HA2 -0.208 3.752 3.960 0.000 0.000 0.226 57 G HA3 -0.208 3.752 3.960 0.000 0.000 0.226 57 G C -0.193 174.721 174.900 0.023 0.000 0.996 57 G CA -0.057 45.053 45.100 0.017 0.000 0.626 57 G HN 0.748 nan 8.290 nan 0.000 0.509 58 I N 2.968 123.552 120.570 0.024 0.000 2.365 58 I HA 0.476 4.646 4.170 0.000 0.000 0.291 58 I C -1.736 174.456 176.117 0.126 0.000 1.004 58 I CA -2.868 58.456 61.300 0.039 0.000 1.311 58 I CB 0.760 38.745 38.000 -0.025 0.000 1.401 58 I HN -0.120 nan 8.210 nan 0.000 0.491 59 P HA 0.031 nan 4.420 nan 0.000 0.265 59 P C 0.756 178.178 177.300 0.203 0.000 1.187 59 P CA 0.048 63.271 63.100 0.205 0.000 0.766 59 P CB 0.452 32.297 31.700 0.241 0.000 0.820 60 S N 3.139 118.900 115.700 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 0.806 59.047 58.200 0.069 0.000 0.972 60 S CB -0.592 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 0.190 120.684 120.500 -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 0.887 56.887 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 0.511 120.454 119.950 -0.012 0.000 2.410 62 F HA 0.189 4.716 4.527 0.000 0.000 0.348 62 F C 0.406 176.184 175.800 -0.037 0.000 1.106 62 F CA -0.031 57.951 58.000 -0.030 0.000 1.163 62 F CB 1.650 40.641 39.000 -0.015 0.000 1.129 62 F HN -0.019 nan 8.300 nan 0.000 0.516 63 S N 1.382 117.146 115.700 0.107 0.000 2.570 63 S HA 0.919 5.389 4.470 0.000 0.000 0.270 63 S C -0.772 173.827 174.600 -0.002 0.000 1.149 63 S CA -0.752 57.479 58.200 0.051 0.000 0.837 63 S CB 1.701 64.913 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 -0.788 174.170 174.900 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 -1.350 114.436 115.700 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 58.428 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 0.019 108.867 108.800 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 0.091 45.132 45.100 -0.098 0.000 0.874 66 G HN 2.461 nan 8.290 nan 0.000 0.631 67 S N -0.760 114.683 115.700 -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 1.347 64.552 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 0.853 175.772 174.900 0.033 0.000 1.413 68 G CA 1.163 46.252 45.100 -0.020 0.000 0.997 68 G HN 2.248 nan 8.290 nan 0.000 0.559 69 T N -2.331 112.166 114.554 -0.095 0.000 2.971 69 T HA 0.393 4.743 4.350 0.000 0.000 0.252 69 T C 0.164 174.836 174.700 -0.047 0.000 1.022 69 T CA 1.145 63.267 62.100 0.037 0.000 0.980 69 T CB 0.665 69.551 68.868 0.029 0.000 1.044 69 T HN 0.464 nan 8.240 nan 0.000 0.501 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 -1.388 174.535 176.300 -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 0.538 176.528 175.800 0.315 0.000 1.065 71 F CA -0.603 57.533 58.000 0.227 0.000 0.929 71 F CB 2.273 41.433 39.000 0.267 0.000 1.237 71 F HN -0.082 nan 8.300 nan 0.000 0.468 72 T N 2.703 117.518 114.554 0.435 0.000 2.916 72 T HA 0.548 4.898 4.350 0.000 0.000 0.298 72 T C -1.756 172.916 174.700 -0.047 0.000 1.031 72 T CA -0.476 61.750 62.100 0.209 0.000 0.993 72 T CB 1.867 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 -0.442 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 42.456 42.059 -1.718 0.000 1.227 73 L HN 0.607 nan 8.230 nan 0.000 0.417 74 S N 5.032 120.649 115.700 -0.139 0.000 2.532 74 S HA 0.798 5.269 4.470 0.000 0.000 0.301 74 S C -0.922 173.615 174.600 -0.106 0.000 1.083 74 S CA -0.378 57.768 58.200 -0.090 0.000 1.025 74 S CB 1.606 64.753 63.200 -0.090 0.000 1.056 74 S HN 0.436 nan 8.310 nan 0.000 0.494 75 I N 2.803 123.274 120.570 -0.164 0.000 2.439 75 I HA 0.339 4.509 4.170 0.000 0.000 0.285 75 I C -0.711 175.261 176.117 -0.241 0.000 1.021 75 I CA -0.623 60.487 61.300 -0.317 0.000 1.091 75 I CB 1.323 39.108 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 0.394 5.134 4.740 0.000 0.000 0.257 76 N C -0.097 175.319 175.510 -0.157 0.000 1.064 76 N CA 0.048 53.004 53.050 -0.157 0.000 0.952 76 N CB 0.774 39.191 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 62.137 63.200 -0.087 0.000 0.906 77 S HN 0.320 nan 8.310 nan 0.000 0.760 78 V N 5.270 125.115 119.914 -0.115 0.000 2.843 78 V HA 0.430 4.550 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 1.095 32.872 31.823 -0.077 0.000 0.968 78 V HN 0.837 nan 8.190 nan 0.000 0.487 79 E N 2.010 122.187 120.200 -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 -0.624 55.765 56.400 -0.018 0.000 0.784 79 E CB 1.632 31.322 29.700 -0.018 0.000 1.301 79 E HN 0.262 nan 8.360 nan 0.000 0.454 80 S N 0.656 116.356 115.700 -0.000 0.000 2.389 80 S HA -0.312 4.158 4.470 0.000 0.000 0.231 80 S C 1.529 176.149 174.600 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 0.984 121.211 120.200 0.045 0.000 2.401 81 E HA -0.170 4.180 4.350 0.000 0.000 0.199 81 E C 0.523 177.202 176.600 0.132 0.000 1.023 81 E CA 1.225 57.667 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 0.946 121.445 120.400 0.165 0.000 2.349 82 D HA 0.089 4.729 4.640 0.000 0.000 0.224 82 D C 0.450 176.943 176.300 0.321 0.000 1.029 82 D CA 0.193 54.374 54.000 0.302 0.000 0.879 82 D CB 0.084 41.036 40.800 0.255 0.000 0.906 82 D HN 0.299 nan 8.370 nan 0.000 0.528 83 I N 1.487 122.169 120.570 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 0.210 61.609 61.300 0.165 0.000 1.397 83 I CB 0.251 38.293 38.000 0.070 0.000 1.399 83 I HN -0.072 nan 8.210 nan 0.000 0.537 84 A N 5.634 128.560 122.820 0.176 0.000 2.361 84 A HA 0.397 4.717 4.320 0.000 0.000 0.297 84 A C -1.449 176.139 177.584 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 0.642 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 -1.859 173.416 175.510 -0.391 0.000 1.083 85 N CA -0.046 52.923 53.050 -0.135 0.000 0.951 85 N CB 0.995 39.427 38.487 -0.092 0.000 1.164 85 N HN 0.476 nan 8.380 nan 0.000 0.480 86 Y N 1.696 121.853 120.300 -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 0.862 39.033 38.460 -0.482 0.000 1.179 86 Y HN 0.430 nan 8.280 nan 0.000 0.454 87 Y N 1.652 122.115 120.300 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 0.127 0.000 0.984 87 Y CA -1.399 56.822 58.100 0.202 0.000 1.058 87 Y CB 1.432 39.962 38.460 0.117 0.000 1.220 87 Y HN 0.730 nan 8.280 nan 0.000 0.455 88 C N 1.546 120.815 119.300 -0.051 0.000 2.358 88 C HA 0.835 5.295 4.460 0.000 0.000 0.354 88 C C -0.660 174.238 174.990 -0.153 0.000 1.183 88 C CA -0.662 58.007 59.018 -0.581 0.000 2.150 88 C CB 1.476 28.511 27.740 -1.176 0.000 2.361 88 C HN 0.858 nan 8.230 nan 0.000 0.535 89 Q N 1.494 121.124 119.800 -0.283 0.000 2.320 89 Q HA 0.450 4.790 4.340 0.000 0.000 0.272 89 Q C -1.658 174.076 176.000 -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 31.005 28.738 -0.199 0.000 1.367 89 Q HN 1.014 nan 8.270 nan 0.000 0.406 90 Q N 0.737 120.265 119.800 -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 -0.379 55.149 55.803 -0.458 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 0.372 115.794 115.700 -0.464 0.000 2.952 91 S HA 0.173 4.643 4.470 0.000 0.000 0.251 91 S C 0.379 174.937 174.600 -0.071 0.000 1.021 91 S CA -0.116 57.760 58.200 -0.540 0.000 1.067 91 S CB -0.261 62.451 63.200 -0.813 0.000 1.002 91 S HN 0.687 nan 8.310 nan 0.000 0.574 92 N N 2.043 120.714 118.700 -0.049 0.000 2.171 92 N HA 0.084 4.824 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 0.925 53.998 53.050 0.038 0.000 0.854 92 N CB 0.194 38.686 38.487 0.007 0.000 0.994 92 N HN 0.427 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 -0.889 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 5.122 126.456 121.300 0.057 0.000 2.272 94 W HA 0.312 4.972 4.660 0.000 0.000 0.318 94 W C -1.815 174.695 176.519 -0.015 0.000 1.255 94 W CA -1.070 56.265 57.345 -0.017 0.000 1.200 94 W CB 0.756 30.170 29.460 -0.078 0.000 1.170 94 W HN 0.374 nan 8.180 nan 0.000 0.549 95 P HA 0.277 nan 4.420 nan 0.000 0.282 95 P C -0.828 176.133 177.300 -0.565 0.000 1.259 95 P CA -0.379 61.793 63.100 -1.547 0.000 0.826 95 P CB 0.966 31.581 31.700 -1.809 0.000 1.064 96 F N 0.612 120.198 119.950 -0.606 0.000 2.553 96 F HA 0.143 4.670 4.527 0.000 0.000 0.356 96 F C 1.448 176.967 175.800 -0.468 0.000 1.142 96 F CA 0.200 57.940 58.000 -0.434 0.000 1.322 96 F CB 0.656 39.420 39.000 -0.392 0.000 1.126 96 F HN 0.338 nan 8.300 nan 0.000 0.599 97 T N -0.298 114.095 114.554 -0.267 0.000 2.896 97 T HA 0.625 4.975 4.350 0.000 0.000 0.297 97 T C -1.057 173.403 174.700 -0.399 0.000 1.108 97 T CA -0.886 61.051 62.100 -0.271 0.000 1.004 97 T CB 1.883 70.665 68.868 -0.144 0.000 1.159 97 T HN 0.237 nan 8.240 nan 0.000 0.499 98 F N 0.239 120.139 119.950 -0.083 0.000 2.492 98 F HA 0.715 5.242 4.527 0.000 0.000 0.327 98 F C 1.160 176.948 175.800 -0.020 0.000 1.079 98 F CA -0.476 57.482 58.000 -0.070 0.000 0.967 98 F CB 1.818 40.760 39.000 -0.098 0.000 1.169 98 F HN 1.029 nan 8.300 nan 0.000 0.472 99 G N -0.163 108.776 108.800 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 0.562 175.613 174.900 0.252 0.000 1.200 99 G CA -0.160 45.034 45.100 0.157 0.000 0.896 99 G HN 0.733 nan 8.290 nan 0.000 0.536 100 S N -0.994 114.809 115.700 0.170 0.000 2.561 100 S HA 0.389 4.859 4.470 0.000 0.000 0.225 100 S C 1.222 175.889 174.600 0.110 0.000 0.977 100 S CA 0.548 58.851 58.200 0.171 0.000 0.926 100 S CB -0.563 62.700 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 0.024 3.984 3.960 0.000 0.000 0.686 101 G HA3 0.024 3.984 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 -0.529 44.304 45.100 -0.444 0.000 0.775 101 G HN 0.460 nan 8.290 nan 0.000 0.613 102 T N 1.932 116.453 114.554 -0.056 0.000 2.848 102 T HA 0.582 4.932 4.350 0.000 0.000 0.285 102 T C 0.058 174.893 174.700 0.226 0.000 0.995 102 T CA -0.586 61.611 62.100 0.163 0.000 0.970 102 T CB 1.787 70.891 68.868 0.393 0.000 0.976 102 T HN 0.767 nan 8.240 nan 0.000 0.441 103 K N 2.735 123.254 120.400 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 0.582 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 3.341 124.798 121.223 0.390 0.000 2.275 104 L HA 0.446 4.786 4.340 0.000 0.000 0.288 104 L C -0.711 176.282 176.870 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 5.254 125.538 120.200 0.139 0.000 2.210 105 E HA 0.475 4.825 4.350 0.000 0.000 0.266 105 E C -1.425 175.240 176.600 0.108 0.000 0.883 105 E CA -0.668 55.815 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 0.682 nan 8.360 nan 0.000 0.412 106 I N 4.022 124.660 120.570 0.112 0.000 2.354 106 I HA 0.266 4.436 4.170 0.000 0.000 0.292 106 I C -0.178 175.984 176.117 0.075 0.000 0.989 106 I CA -0.754 60.581 61.300 0.059 0.000 1.188 106 I CB 1.587 39.592 38.000 0.009 0.000 1.342 106 I HN 0.314 nan 8.210 nan 0.000 0.457 107 K N 7.416 127.837 120.400 0.034 0.000 2.231 107 K HA 0.300 4.620 4.320 0.000 0.000 0.275 107 K C -0.134 176.349 176.600 -0.195 0.000 1.105 107 K CA -0.516 55.783 56.287 0.019 0.000 0.931 107 K CB 0.588 33.143 32.500 0.091 0.000 1.296 107 K HN 0.572 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 0.630 4.970 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 -0.898 54.919 56.100 -0.472 0.000 1.121 108 R CB 0.384 30.409 30.300 -0.459 0.000 1.408 108 R HN 0.284 nan 8.270 nan 0.000 0.559 109 A N 0.872 123.556 122.820 -0.226 0.000 2.386 109 A HA 0.148 4.468 4.320 0.000 0.000 0.248 109 A C -0.511 177.083 177.584 0.016 0.000 1.082 109 A CA -0.538 51.456 52.037 -0.071 0.000 0.789 109 A CB -0.008 18.977 19.000 -0.026 0.000 1.025 109 A HN 0.737 nan 8.150 nan 0.000 0.490 110 D N 0.334 120.830 120.400 0.160 0.000 2.423 110 D HA 0.419 5.059 4.640 0.000 0.000 0.238 110 D C 0.069 176.514 176.300 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 0.761 123.767 122.820 0.310 0.000 2.437 111 A HA 0.620 4.940 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 51.461 52.037 0.198 0.000 0.708 111 A CB 1.455 20.558 19.000 0.171 0.000 1.251 111 A HN 0.550 nan 8.150 nan 0.000 0.409 112 A N 3.931 126.801 122.820 0.083 0.000 2.407 112 A HA 0.696 5.016 4.320 0.000 0.000 0.248 112 A C -2.118 175.456 177.584 -0.016 0.000 1.082 112 A CA -1.168 50.864 52.037 -0.010 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 0.165 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 63.200 63.100 0.062 0.000 0.786 113 P CB 0.689 32.346 31.700 -0.071 0.000 0.927 114 T N 2.179 116.799 114.554 0.110 0.000 2.733 114 T HA 0.284 4.634 4.350 0.000 0.000 0.294 114 T C 0.168 174.929 174.700 0.101 0.000 0.956 114 T CA -0.281 61.870 62.100 0.085 0.000 0.987 114 T CB 0.241 69.163 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 0.138 176.237 176.094 0.008 0.000 1.034 115 V CA -0.609 61.716 62.300 0.041 0.000 0.893 115 V CB 1.688 33.499 31.823 -0.020 0.000 0.982 115 V HN 0.910 nan 8.190 nan 0.000 0.452 116 S N 4.766 120.473 115.700 0.011 0.000 2.571 116 S HA 0.682 5.152 4.470 0.000 0.000 0.284 116 S C -0.710 173.674 174.600 -0.359 0.000 1.128 116 S CA -0.400 57.687 58.200 -0.188 0.000 0.970 116 S CB 1.885 65.039 63.200 -0.077 0.000 1.039 116 S HN 0.687 nan 8.310 nan 0.000 0.485 117 I N 2.843 123.098 120.570 -0.526 0.000 2.530 117 I HA 0.674 4.844 4.170 0.000 0.000 0.297 117 I C -1.908 173.823 176.117 -0.642 0.000 1.011 117 I CA -1.053 60.045 61.300 -0.337 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 6.743 126.634 119.950 -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 -2.342 55.514 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 -2.434 174.681 177.300 -0.308 0.000 1.231 119 P CA -1.077 61.590 63.100 -0.721 0.000 0.790 119 P CB 0.062 31.213 31.700 -0.915 0.000 0.951 120 P HA -0.012 nan 4.420 nan 0.000 0.267 120 P C -0.256 176.926 177.300 -0.198 0.000 1.200 120 P CA 0.152 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 0.579 116.189 115.700 -0.150 0.000 2.603 121 S HA 0.098 4.569 4.470 0.000 0.000 0.268 121 S C 1.563 176.116 174.600 -0.077 0.000 1.317 121 S CA 0.036 58.176 58.200 -0.100 0.000 1.012 121 S CB 0.333 63.481 63.200 -0.086 0.000 0.926 121 S HN 0.558 nan 8.310 nan 0.000 0.539 122 S N 0.908 116.580 115.700 -0.047 0.000 2.402 122 S HA -0.134 4.336 4.470 0.000 0.000 0.229 122 S C 1.304 175.887 174.600 -0.028 0.000 1.021 122 S CA 0.990 59.175 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 1.636 121.815 120.200 -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 -0.335 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 0.439 120.204 119.800 -0.057 0.000 2.049 124 Q HA -0.099 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 0.879 56.642 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 0.416 121.603 121.223 -0.060 0.000 2.081 125 L HA -0.206 4.134 4.340 0.000 0.000 0.212 125 L C 2.344 179.209 176.870 -0.008 0.000 1.080 125 L CA 1.576 56.398 54.840 -0.030 0.000 0.754 125 L CB -0.634 41.425 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 1.771 176.467 174.700 -0.007 0.000 1.105 126 T CA 1.425 63.522 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 -0.149 115.542 115.700 -0.015 0.000 2.557 127 S HA 0.451 4.921 4.470 0.000 0.000 0.223 127 S C 1.615 176.208 174.600 -0.011 0.000 0.969 127 S CA 0.269 58.460 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 -0.097 108.699 108.800 -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 -1.237 107.547 108.800 -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 45.026 45.100 -0.049 0.000 0.970 129 G HN 1.680 nan 8.290 nan 0.000 0.481 130 A N 0.743 123.477 122.820 -0.143 0.000 2.446 130 A HA 0.750 5.070 4.320 0.000 0.000 0.282 130 A C -0.386 177.023 177.584 -0.292 0.000 1.102 130 A CA -0.488 51.367 52.037 -0.303 0.000 0.737 130 A CB 1.415 20.124 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 -0.271 174.197 174.600 -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 -0.153 0.000 1.007 131 S HN 0.647 nan 8.310 nan 0.000 0.474 132 V N 4.113 123.912 119.914 -0.191 0.000 2.370 132 V HA 0.449 4.569 4.120 0.000 0.000 0.279 132 V C -0.180 175.971 176.094 0.095 0.000 1.029 132 V CA -0.633 61.652 62.300 -0.024 0.000 0.870 132 V CB 1.240 33.088 31.823 0.043 0.000 0.984 132 V HN 0.649 nan 8.190 nan 0.000 0.451 133 V N 4.133 124.142 119.914 0.157 0.000 2.513 133 V HA 0.476 4.596 4.120 0.000 0.000 0.299 133 V C -0.159 176.063 176.094 0.214 0.000 1.035 133 V CA -0.459 61.922 62.300 0.135 0.000 0.889 133 V CB 1.812 33.562 31.823 -0.123 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.440 134 C N 6.347 125.776 119.300 0.216 0.000 2.396 134 C HA 0.767 5.227 4.460 0.000 0.000 0.321 134 C C -1.025 174.078 174.990 0.189 0.000 1.233 134 C CA -0.604 58.484 59.018 0.117 0.000 1.440 134 C CB 0.214 27.963 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 -1.350 56.756 58.000 0.176 0.000 1.022 135 F CB 1.482 40.624 39.000 0.237 0.000 1.128 135 F HN 0.237 nan 8.300 nan 0.000 0.466 136 L N 4.221 125.644 121.223 0.333 0.000 2.356 136 L HA 0.363 4.703 4.340 0.000 0.000 0.264 136 L C -0.461 176.637 176.870 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 3.551 122.418 118.700 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 1.009 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 1.335 120.038 118.700 0.005 0.000 2.696 138 N HA -0.190 4.550 4.740 0.000 0.000 0.256 138 N C -1.273 174.269 175.510 0.052 0.000 1.031 138 N CA 0.940 53.971 53.050 -0.031 0.000 0.730 138 N CB -1.167 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 -1.003 119.000 119.950 0.088 0.000 2.594 139 F HA 0.840 5.367 4.527 0.000 0.000 0.335 139 F C -0.395 175.559 175.800 0.257 0.000 1.058 139 F CA -1.401 56.615 58.000 0.026 0.000 0.981 139 F CB 1.131 39.988 39.000 -0.239 0.000 1.289 139 F HN 0.036 nan 8.300 nan 0.000 0.490 140 Y N 1.666 122.225 120.300 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 2.046 40.674 38.460 0.280 0.000 1.330 140 Y HN 0.566 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 0.020 62.724 63.100 -0.660 0.000 0.793 141 P CB 0.969 32.408 31.700 -0.434 0.000 0.984 142 K N -0.447 119.641 120.400 -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 0.529 56.654 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 1.939 122.297 120.400 -0.071 0.000 2.401 143 D HA 0.147 4.787 4.640 0.000 0.000 0.254 143 D C -0.309 175.966 176.300 -0.042 0.000 1.192 143 D CA 0.581 54.530 54.000 -0.085 0.000 0.885 143 D CB 0.923 41.629 40.800 -0.155 0.000 1.147 143 D HN 0.282 nan 8.370 nan 0.000 0.478 144 I N 1.715 122.281 120.570 -0.008 0.000 2.882 144 I HA 0.179 4.349 4.170 0.000 0.000 0.298 144 I C -1.741 174.395 176.117 0.032 0.000 1.462 144 I CA -0.736 60.533 61.300 -0.051 0.000 1.000 144 I CB 2.171 39.973 38.000 -0.330 0.000 1.340 144 I HN 0.128 nan 8.210 nan 0.000 0.462 145 N N 4.720 123.420 118.700 0.001 0.000 2.238 145 N HA 0.561 5.301 4.740 0.000 0.000 0.302 145 N C -1.647 173.869 175.510 0.011 0.000 1.072 145 N CA -0.369 52.706 53.050 0.042 0.000 0.792 145 N CB 3.075 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 1.246 121.185 119.914 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 1.918 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 5.268 125.607 120.400 -0.101 0.000 2.427 147 K HA 0.471 4.791 4.320 0.000 0.000 0.252 147 K C -1.992 174.523 176.600 -0.141 0.000 0.931 147 K CA -0.632 55.635 56.287 -0.034 0.000 0.793 147 K CB 1.679 34.167 32.500 -0.021 0.000 1.211 147 K HN 0.691 nan 8.250 nan 0.000 0.426 148 W N 2.929 124.231 121.300 0.004 0.000 2.551 148 W HA 0.458 5.118 4.660 0.000 0.000 0.330 148 W C -0.333 176.167 176.519 -0.032 0.000 1.063 148 W CA -0.475 56.869 57.345 -0.002 0.000 1.222 148 W CB 1.609 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 3.655 124.165 120.400 0.183 0.000 2.482 149 K HA 0.535 4.855 4.320 0.000 0.000 0.251 149 K C -1.229 175.350 176.600 -0.034 0.000 0.936 149 K CA -0.796 55.516 56.287 0.042 0.000 0.791 149 K CB 2.137 34.624 32.500 -0.022 0.000 1.213 149 K HN 0.352 nan 8.250 nan 0.000 0.428 150 I N 2.787 123.264 120.570 -0.156 0.000 2.389 150 I HA 0.129 4.299 4.170 0.000 0.000 0.288 150 I C -0.349 175.584 176.117 -0.305 0.000 0.999 150 I CA -0.418 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 5.457 125.686 120.400 -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 -0.106 0.000 1.146 151 D CA 1.498 55.403 54.000 -0.158 0.000 0.662 151 D CB -0.880 39.863 40.800 -0.095 0.000 1.059 151 D HN 1.168 nan 8.370 nan 0.000 0.428 152 G N -1.259 107.479 108.800 -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 0.325 175.191 174.900 -0.057 0.000 0.977 152 G CA 0.552 45.611 45.100 -0.069 0.000 0.641 152 G HN 0.568 nan 8.290 nan 0.000 0.533 153 S N 0.548 116.206 115.700 -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 -0.052 4.298 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 0.216 56.628 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 2.878 123.419 120.500 0.069 0.000 2.670 155 R HA 0.195 4.535 4.340 0.000 0.000 0.289 155 R C -0.221 176.127 176.300 0.080 0.000 0.965 155 R CA -0.100 56.028 56.100 0.046 0.000 0.899 155 R CB 1.246 31.558 30.300 0.020 0.000 1.173 155 R HN 0.688 nan 8.270 nan 0.000 0.456 156 Q N 1.230 121.051 119.800 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 -0.204 55.625 55.803 0.042 0.000 0.987 156 Q CB 0.531 29.297 28.738 0.047 0.000 1.216 156 Q HN 0.523 nan 8.270 nan 0.000 0.558 157 N N 0.538 119.230 118.700 -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 1.400 54.436 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 -0.517 108.247 108.800 -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 -0.313 174.498 174.900 -0.150 0.000 0.977 158 G CA 0.180 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 1.503 121.337 119.914 -0.134 0.000 2.394 159 V HA 0.694 4.814 4.120 0.000 0.000 0.282 159 V C 0.505 176.572 176.094 -0.044 0.000 1.031 159 V CA -0.458 61.750 62.300 -0.153 0.000 0.881 159 V CB 1.596 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 5.422 126.619 121.223 -0.043 0.000 2.385 160 L HA 0.624 4.965 4.340 0.000 0.000 0.273 160 L C -0.441 176.410 176.870 -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 1.186 119.832 118.700 -0.089 0.000 2.404 161 N HA 0.554 5.294 4.740 0.000 0.000 0.297 161 N C -1.091 174.106 175.510 -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 0.362 115.647 115.700 -0.691 0.000 2.572 162 S HA 0.572 5.042 4.470 0.000 0.000 0.274 162 S C -1.886 172.464 174.600 -0.416 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 3.542 124.918 121.300 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 1.655 31.209 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 0.278 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 70.391 68.868 0.050 0.000 1.039 164 T HN 0.169 nan 8.240 nan 0.000 0.530 165 D N -0.138 120.327 120.400 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 -0.369 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 0.776 120.429 119.800 -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 0.005 55.401 55.803 -0.678 0.000 0.920 166 Q CB 0.555 28.991 28.738 -0.503 0.000 1.214 166 Q HN 0.346 nan 8.270 nan 0.000 0.392 167 D N 1.154 121.356 120.400 -0.331 0.000 2.348 167 D HA 0.019 4.659 4.640 0.000 0.000 0.253 167 D C 0.483 176.715 176.300 -0.114 0.000 1.161 167 D CA 0.083 53.978 54.000 -0.176 0.000 0.876 167 D CB 0.916 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 3.266 118.926 115.700 -0.066 0.000 2.660 168 S HA -0.014 4.456 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 58.279 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 1.809 122.183 120.400 -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 0.678 nan 8.250 nan 0.000 0.474 170 D N -1.701 118.666 120.400 -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 0.262 41.036 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 0.679 175.227 174.600 -0.086 0.000 1.255 171 S CA 1.321 59.460 58.200 -0.102 0.000 0.963 171 S CB -2.396 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 -1.551 112.934 114.554 -0.115 0.000 2.893 172 T HA 0.776 5.126 4.350 0.000 0.000 0.279 172 T C -0.300 174.193 174.700 -0.345 0.000 0.991 172 T CA -0.598 61.477 62.100 -0.042 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 -1.065 119.028 120.300 -0.345 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 1.856 117.379 115.700 -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 2.407 122.187 119.600 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 2.051 117.749 115.700 -0.003 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 1.446 117.250 115.700 0.174 0.000 2.647 177 S HA 0.649 5.119 4.470 0.000 0.000 0.300 177 S C -1.147 173.657 174.600 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 -0.959 173.593 174.700 -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 4.405 125.306 121.223 -0.537 0.000 2.264 179 L HA 0.528 4.868 4.340 0.000 0.000 0.287 179 L C -0.231 176.420 176.870 -0.365 0.000 1.039 179 L CA 0.139 54.569 54.840 -0.683 0.000 0.829 179 L CB 0.583 41.859 42.059 -1.305 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 -0.243 174.396 174.700 -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 69.547 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 0.766 177.646 176.870 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 0.109 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 0.852 175.610 174.700 0.098 0.000 1.028 182 T CA -0.514 61.615 62.100 0.049 0.000 1.059 182 T CB 1.478 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 0.705 121.153 120.400 0.080 0.000 2.074 183 K HA -0.223 4.097 4.320 0.000 0.000 0.209 183 K C 1.404 178.106 176.600 0.169 0.000 1.048 183 K CA 2.228 58.596 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 0.701 nan 8.250 nan 0.000 0.444 184 D N 0.301 120.764 120.400 0.106 0.000 2.087 184 D HA -0.196 4.444 4.640 0.000 0.000 0.192 184 D C 1.825 178.181 176.300 0.095 0.000 0.993 184 D CA 1.547 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 -0.502 119.774 120.200 0.126 0.000 2.130 185 E HA -0.248 4.102 4.350 0.000 0.000 0.196 185 E C 1.908 178.689 176.600 0.301 0.000 0.998 185 E CA 1.017 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 0.181 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 1.705 59.953 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 0.767 120.989 120.200 0.038 0.000 2.268 187 E HA -0.150 4.200 4.350 0.000 0.000 0.195 187 E C 1.390 177.924 176.600 -0.110 0.000 0.995 187 E CA 1.071 57.427 56.400 -0.073 0.000 0.836 187 E CB -0.272 29.435 29.700 0.010 0.000 0.763 187 E HN 0.689 nan 8.360 nan 0.000 0.491 188 R N 0.467 120.880 120.500 -0.145 0.000 2.568 188 R HA 0.172 4.512 4.340 0.000 0.000 0.288 188 R C -0.031 175.950 176.300 -0.533 0.000 1.077 188 R CA -0.033 55.893 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 -0.030 nan 8.270 nan 0.000 0.560 189 H N -0.152 118.869 119.070 -0.081 0.000 2.851 189 H HA 0.181 4.737 4.556 0.000 0.000 0.372 189 H C -0.568 174.674 175.328 -0.144 0.000 1.158 189 H CA -0.942 55.017 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 0.103 nan 8.280 nan 0.000 0.546 190 N N 1.006 119.682 118.700 -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 0.359 53.387 53.050 -0.037 0.000 0.886 190 N CB 0.396 38.859 38.487 -0.041 0.000 1.064 190 N HN 0.508 nan 8.380 nan 0.000 0.457 191 S N -0.587 115.008 115.700 -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 -0.422 0.000 1.152 191 S CA -0.705 57.368 58.200 -0.212 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 0.877 120.902 120.300 -0.459 0.000 2.376 192 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 192 Y C 0.615 176.362 175.900 -0.256 0.000 0.965 192 Y CA -0.546 57.370 58.100 -0.306 0.000 1.078 192 Y CB 2.383 40.638 38.460 -0.341 0.000 1.193 192 Y HN 0.961 nan 8.280 nan 0.000 0.452 193 T N -0.432 114.141 114.554 0.032 0.000 2.912 193 T HA 0.573 4.923 4.350 0.000 0.000 0.299 193 T C -1.290 173.254 174.700 -0.259 0.000 1.052 193 T CA -0.747 61.299 62.100 -0.089 0.000 0.996 193 T CB 1.328 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 3.107 122.145 119.300 -0.438 0.000 2.379 194 C HA 0.739 5.199 4.460 0.000 0.000 0.323 194 C C -0.643 174.110 174.990 -0.396 0.000 1.262 194 C CA -0.258 58.312 59.018 -0.747 0.000 1.581 194 C CB 0.092 27.260 27.740 -0.954 0.000 2.221 194 C HN 1.015 nan 8.230 nan 0.000 0.497 195 E N 3.673 123.669 120.200 -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 2.380 125.127 122.820 -0.122 0.000 2.303 196 A HA 0.561 4.881 4.320 0.000 0.000 0.320 196 A C -0.450 177.096 177.584 -0.063 0.000 1.192 196 A CA -0.581 51.396 52.037 -0.100 0.000 0.821 196 A CB 1.162 20.096 19.000 -0.110 0.000 1.188 196 A HN 0.476 nan 8.150 nan 0.000 0.492 197 T N 3.341 117.866 114.554 -0.048 0.000 2.772 197 T HA 0.493 4.843 4.350 0.000 0.000 0.288 197 T C -0.713 173.988 174.700 0.000 0.000 0.994 197 T CA -0.086 62.000 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 2.084 121.094 119.070 -0.100 0.000 2.851 198 H HA 0.323 4.879 4.556 0.000 0.000 0.372 198 H C 0.868 176.164 175.328 -0.053 0.000 1.158 198 H CA -0.696 55.286 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 1.303 121.380 120.400 -0.540 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 2.402 58.513 56.287 -0.294 0.000 0.928 199 K CB -0.115 32.160 32.500 -0.375 0.000 0.720 199 K HN 0.671 nan 8.250 nan 0.000 0.458 200 T N -2.140 112.494 114.554 0.133 0.000 3.098 200 T HA -0.025 4.325 4.350 0.000 0.000 0.266 200 T C 0.759 175.526 174.700 0.111 0.000 1.145 200 T CA 0.557 62.773 62.100 0.195 0.000 1.092 200 T CB 0.012 69.069 68.868 0.315 0.000 0.908 200 T HN 0.123 nan 8.240 nan 0.000 0.526 201 S N 0.100 115.847 115.700 0.078 0.000 2.543 201 S HA 0.436 4.906 4.470 0.000 0.000 0.271 201 S C 0.968 175.578 174.600 0.017 0.000 1.148 201 S CA -0.099 58.127 58.200 0.043 0.000 0.914 201 S CB 1.616 64.843 63.200 0.045 0.000 1.096 201 S HN 0.365 nan 8.310 nan 0.000 0.471 202 T N 0.984 115.543 114.554 0.008 0.000 2.995 202 T HA 0.154 4.504 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 0.615 62.713 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 3.109 118.808 115.700 -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 1.670 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 -0.257 62.827 63.100 -0.028 0.000 0.784 204 P CB 0.543 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 -0.846 60.429 61.300 -0.042 0.000 1.226 205 I CB 1.484 39.462 38.000 -0.037 0.000 1.371 205 I HN 0.143 nan 8.210 nan 0.000 0.468 206 V N 4.146 124.022 119.914 -0.063 0.000 2.628 206 V HA 0.703 4.823 4.120 0.000 0.000 0.306 206 V C -0.686 175.363 176.094 -0.075 0.000 1.045 206 V CA -0.610 61.640 62.300 -0.084 0.000 0.905 206 V CB 1.969 33.747 31.823 -0.075 0.000 0.997 206 V HN 0.527 nan 8.190 nan 0.000 0.436 207 K N 2.792 123.134 120.400 -0.097 0.000 2.427 207 K HA 0.780 5.100 4.320 0.000 0.000 0.252 207 K C -0.964 175.604 176.600 -0.053 0.000 0.931 207 K CA -0.360 55.885 56.287 -0.071 0.000 0.793 207 K CB 2.260 34.706 32.500 -0.089 0.000 1.211 207 K HN 0.960 nan 8.250 nan 0.000 0.426 208 S N 1.144 116.844 115.700 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 -0.733 119.263 119.950 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 57.089 58.000 0.082 0.000 0.978 209 F CB 0.411 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 1.856 120.724 118.700 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 0.192 0.000 0.919 210 N CB 1.996 40.548 38.487 0.108 0.000 1.176 210 N HN 0.808 nan 8.380 nan 0.000 0.487 211 R N 1.061 121.738 120.500 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 1.049 57.312 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 0.000 118.775 118.700 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