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 3fb8_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 1.027 121.581 120.570 -0.027 0.000 2.452 2 I HA 0.090 4.260 4.170 0.000 0.000 0.287 2 I C 0.135 176.235 176.117 -0.028 0.000 1.079 2 I CA -0.429 60.858 61.300 -0.022 0.000 1.387 2 I CB 0.401 38.382 38.000 -0.032 0.000 1.404 2 I HN 0.149 nan 8.210 nan 0.000 0.522 3 L N 8.557 129.776 121.223 -0.007 0.000 2.276 3 L HA 0.413 4.753 4.340 0.000 0.000 0.286 3 L C -0.859 176.014 176.870 0.006 0.000 1.061 3 L CA -0.210 54.631 54.840 0.002 0.000 0.807 3 L CB 0.896 42.964 42.059 0.015 0.000 1.177 3 L HN 0.344 nan 8.230 nan 0.000 0.429 4 L N 5.089 126.314 121.223 0.003 0.000 2.280 4 L HA 0.492 4.832 4.340 0.000 0.000 0.287 4 L C 0.053 176.946 176.870 0.038 0.000 1.023 4 L CA 0.058 54.900 54.840 0.004 0.000 0.819 4 L CB 1.249 43.282 42.059 -0.044 0.000 1.212 4 L HN 0.618 nan 8.230 nan 0.000 0.420 5 T N 3.669 118.257 114.554 0.056 0.000 2.749 5 T HA 0.419 4.769 4.350 0.000 0.000 0.287 5 T C -0.011 174.748 174.700 0.098 0.000 0.970 5 T CA -0.411 61.732 62.100 0.072 0.000 0.980 5 T CB 0.652 69.561 68.868 0.067 0.000 0.924 5 T HN 0.392 nan 8.240 nan 0.000 0.456 6 Q N 2.252 122.116 119.800 0.106 0.000 2.425 6 Q HA 0.543 4.883 4.340 0.000 0.000 0.254 6 Q C -0.684 175.393 176.000 0.128 0.000 1.032 6 Q CA -0.459 55.432 55.803 0.147 0.000 0.798 6 Q CB 1.520 30.351 28.738 0.155 0.000 1.210 6 Q HN 0.580 nan 8.270 nan 0.000 0.491 7 S N 3.030 118.806 115.700 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 -1.258 56.998 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 0.411 nan 8.310 nan 0.000 0.482 8 P HA 0.311 nan 4.420 nan 0.000 0.274 8 P C 0.393 177.741 177.300 0.080 0.000 1.246 8 P CA -0.411 62.722 63.100 0.055 0.000 0.795 8 P CB 0.890 32.606 31.700 0.028 0.000 1.006 9 A N 1.365 124.226 122.820 0.069 0.000 2.066 9 A HA 0.084 4.405 4.320 0.000 0.000 0.218 9 A C 0.953 178.589 177.584 0.086 0.000 1.157 9 A CA 0.992 53.074 52.037 0.075 0.000 0.670 9 A CB -0.546 18.488 19.000 0.056 0.000 0.804 9 A HN 0.505 nan 8.150 nan 0.000 0.453 10 I N -1.101 119.513 120.570 0.073 0.000 2.619 10 I HA 0.489 4.659 4.170 0.000 0.000 0.292 10 I C -1.077 175.068 176.117 0.046 0.000 1.100 10 I CA -0.451 60.895 61.300 0.077 0.000 1.043 10 I CB 2.179 40.218 38.000 0.065 0.000 1.239 10 I HN 0.003 nan 8.210 nan 0.000 0.420 11 L N 4.828 126.073 121.223 0.037 0.000 2.376 11 L HA 0.659 4.999 4.340 0.000 0.000 0.275 11 L C -0.686 176.169 176.870 -0.025 0.000 0.987 11 L CA 0.045 54.857 54.840 -0.047 0.000 0.828 11 L CB 1.770 43.711 42.059 -0.197 0.000 1.249 11 L HN 0.584 nan 8.230 nan 0.000 0.409 12 S N 3.722 119.410 115.700 -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 57.712 58.200 0.009 0.000 1.103 12 S CB 1.641 64.864 63.200 0.038 0.000 0.992 12 S HN 0.515 nan 8.310 nan 0.000 0.469 13 V N 2.800 122.699 119.914 -0.024 0.000 3.078 13 V HA 0.683 4.803 4.120 0.000 0.000 0.311 13 V C -0.455 175.621 176.094 -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 4.365 120.041 115.700 -0.041 0.000 2.646 14 S HA 0.573 5.043 4.470 0.000 0.000 0.276 14 S C -2.690 171.878 174.600 -0.053 0.000 1.222 14 S CA -0.907 57.268 58.200 -0.043 0.000 1.014 14 S CB 1.408 64.585 63.200 -0.038 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 0.883 178.150 177.300 -0.055 0.000 1.187 15 P CA 1.033 64.099 63.100 -0.057 0.000 0.766 15 P CB 0.154 31.818 31.700 -0.061 0.000 0.820 16 G N 1.147 109.912 108.800 -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 0.148 45.212 45.100 -0.060 0.000 0.644 16 G HN 0.635 nan 8.290 nan 0.000 0.537 17 E N 0.110 120.267 120.200 -0.072 0.000 2.319 17 E HA 0.503 4.853 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 55.365 56.400 -0.079 0.000 0.878 17 E CB 0.537 30.193 29.700 -0.074 0.000 1.066 17 E HN 0.343 nan 8.360 nan 0.000 0.406 18 R N 2.572 123.009 120.500 -0.104 0.000 2.438 18 R HA 0.311 4.651 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 -0.322 55.703 56.100 -0.125 0.000 1.034 18 R CB 1.099 31.335 30.300 -0.105 0.000 0.993 18 R HN 0.328 nan 8.270 nan 0.000 0.459 19 V N 2.644 122.438 119.914 -0.200 0.000 2.962 19 V HA 0.531 4.651 4.120 0.000 0.000 0.313 19 V C -1.306 174.588 176.094 -0.333 0.000 1.099 19 V CA -0.403 61.719 62.300 -0.297 0.000 0.971 19 V CB 2.711 34.298 31.823 -0.392 0.000 1.028 19 V HN 0.897 nan 8.190 nan 0.000 0.430 20 S N 5.292 120.753 115.700 -0.398 0.000 2.647 20 S HA 0.682 5.152 4.470 0.000 0.000 0.300 20 S C -1.121 173.255 174.600 -0.374 0.000 1.129 20 S CA -0.261 57.761 58.200 -0.296 0.000 1.029 20 S CB 1.123 64.231 63.200 -0.153 0.000 1.007 20 S HN 0.515 nan 8.310 nan 0.000 0.484 21 F N 1.735 121.566 119.950 -0.198 0.000 2.399 21 F HA 0.588 5.115 4.527 0.000 0.000 0.334 21 F C 1.000 176.823 175.800 0.037 0.000 1.097 21 F CA -0.529 57.408 58.000 -0.105 0.000 1.076 21 F CB 1.359 40.243 39.000 -0.193 0.000 1.162 21 F HN 0.437 nan 8.300 nan 0.000 0.495 22 S N 2.045 117.942 115.700 0.329 0.000 2.509 22 S HA 0.644 5.114 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 0.332 0.000 1.074 22 S CB 1.082 64.391 63.200 0.182 0.000 1.038 22 S HN 0.858 nan 8.310 nan 0.000 0.498 23 C N 6.199 125.771 119.300 0.452 0.000 2.505 23 C HA 0.701 5.161 4.460 0.000 0.000 0.342 23 C C -0.682 174.489 174.990 0.303 0.000 1.121 23 C CA -0.637 58.576 59.018 0.324 0.000 1.306 23 C CB 0.245 28.095 27.740 0.184 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 -0.368 176.015 176.300 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 31.899 30.300 0.110 0.000 1.161 24 R HN 0.903 nan 8.270 nan 0.000 0.446 25 A N 2.295 125.217 122.820 0.170 0.000 2.310 25 A HA 0.252 4.572 4.320 0.000 0.000 0.299 25 A C 0.987 178.618 177.584 0.077 0.000 1.147 25 A CA -0.331 51.772 52.037 0.110 0.000 0.818 25 A CB 1.114 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 0.905 116.634 115.700 0.049 0.000 2.469 26 S HA -0.050 4.420 4.470 0.000 0.000 0.238 26 S C 0.601 175.225 174.600 0.040 0.000 0.998 26 S CA 1.195 59.418 58.200 0.039 0.000 0.957 26 S CB -0.550 62.667 63.200 0.028 0.000 0.764 26 S HN 0.930 nan 8.310 nan 0.000 0.514 27 Q N -0.482 119.346 119.800 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 -0.927 54.905 55.803 0.047 0.000 0.783 27 Q CB 1.106 29.867 28.738 0.039 0.000 1.470 27 Q HN -0.022 nan 8.270 nan 0.000 0.406 28 S N 1.111 116.848 115.700 0.062 0.000 2.525 28 S HA 0.187 4.657 4.470 0.000 0.000 0.285 28 S C 0.693 175.349 174.600 0.093 0.000 1.283 28 S CA -0.428 57.820 58.200 0.081 0.000 1.072 28 S CB -0.015 63.218 63.200 0.057 0.000 0.867 28 S HN 0.584 nan 8.310 nan 0.000 0.492 29 I N 3.069 123.725 120.570 0.142 0.000 3.707 29 I HA 0.394 4.564 4.170 0.000 0.000 0.330 29 I C 1.015 177.209 176.117 0.129 0.000 1.572 29 I CA 0.087 61.447 61.300 0.100 0.000 1.104 29 I CB -1.184 36.829 38.000 0.022 0.000 1.240 29 I HN 0.841 nan 8.210 nan 0.000 0.475 30 G N 2.843 111.741 108.800 0.163 0.000 2.629 30 G HA2 -0.406 3.554 3.960 0.000 0.000 0.313 30 G HA3 -0.406 3.554 3.960 0.000 0.000 0.313 30 G C 0.629 175.689 174.900 0.267 0.000 1.217 30 G CA 1.584 46.781 45.100 0.161 0.000 0.994 30 G HN 0.774 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 69.594 68.868 0.214 0.000 1.131 31 T HN 0.328 nan 8.240 nan 0.000 0.529 32 D N 1.967 122.310 120.400 -0.096 0.000 3.032 32 D HA 0.321 4.961 4.640 0.000 0.000 0.241 32 D C -0.440 175.423 176.300 -0.727 0.000 1.196 32 D CA -0.081 53.749 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 0.413 nan 8.370 nan 0.000 0.458 33 I N 0.787 120.797 120.570 -0.934 0.000 2.569 33 I HA 0.222 4.392 4.170 0.000 0.000 0.296 33 I C -0.942 174.495 176.117 -1.133 0.000 1.028 33 I CA -0.655 59.982 61.300 -1.106 0.000 1.082 33 I CB 1.478 38.695 38.000 -1.304 0.000 1.264 33 I HN 0.030 nan 8.210 nan 0.000 0.429 34 H N 4.590 123.333 119.070 -0.546 0.000 2.768 34 H HA 0.361 4.917 4.556 0.000 0.000 0.371 34 H C -1.707 173.299 175.328 -0.535 0.000 1.151 34 H CA -0.556 55.211 56.048 -0.467 0.000 1.165 34 H CB 1.181 30.654 29.762 -0.481 0.000 1.722 34 H HN 0.544 nan 8.280 nan 0.000 0.543 35 W N 1.690 122.815 121.300 -0.291 0.000 2.573 35 W HA 0.454 5.114 4.660 0.000 0.000 0.326 35 W C -0.868 175.386 176.519 -0.442 0.000 1.049 35 W CA -0.499 56.722 57.345 -0.207 0.000 1.220 35 W CB 1.036 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 0.982 121.449 120.300 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 1.990 40.505 38.460 0.091 0.000 1.245 36 Y HN 0.308 nan 8.280 nan 0.000 0.461 37 Q N 2.581 122.391 119.800 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 4.280 123.964 119.800 -0.194 0.000 2.337 38 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 38 Q C -1.189 174.756 176.000 -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 1.128 121.582 120.500 -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 3.308 117.855 114.554 -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 0.392 62.490 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 0.238 118.932 118.700 -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 -0.651 108.130 108.800 -0.031 0.000 2.597 42 G HA2 0.644 4.604 3.960 0.000 0.000 0.317 42 G HA3 0.644 4.604 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 45.280 45.100 -0.037 0.000 0.996 42 G HN 0.232 nan 8.290 nan 0.000 0.490 43 S N -0.131 115.537 115.700 -0.054 0.000 2.646 43 S HA 0.664 5.134 4.470 0.000 0.000 0.276 43 S C -2.680 171.877 174.600 -0.071 0.000 1.222 43 S CA -1.097 57.059 58.200 -0.073 0.000 1.014 43 S CB 1.562 64.724 63.200 -0.063 0.000 0.991 43 S HN 0.320 nan 8.310 nan 0.000 0.533 44 P HA 0.291 nan 4.420 nan 0.000 0.269 44 P C -0.720 176.597 177.300 0.027 0.000 1.209 44 P CA -0.233 62.828 63.100 -0.065 0.000 0.776 44 P CB 0.353 31.927 31.700 -0.209 0.000 0.876 45 R N 2.627 123.183 120.500 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 -1.072 55.075 56.100 0.079 0.000 0.884 45 R CB 0.782 31.072 30.300 -0.017 0.000 1.182 45 R HN 0.325 nan 8.270 nan 0.000 0.442 46 L N 5.538 126.807 121.223 0.078 0.000 2.513 46 L HA 0.089 4.429 4.340 0.000 0.000 0.272 46 L C -0.117 176.644 176.870 -0.182 0.000 1.187 46 L CA 0.785 55.524 54.840 -0.169 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 4.998 126.084 121.223 -0.228 0.000 2.433 47 L HA 0.334 4.674 4.340 0.000 0.000 0.200 47 L C -0.205 176.597 176.870 -0.113 0.000 1.059 47 L CA 0.069 54.779 54.840 -0.217 0.000 0.835 47 L CB 0.208 42.098 42.059 -0.282 0.000 1.076 47 L HN 0.465 nan 8.230 nan 0.000 0.481 48 I N -0.123 120.418 120.570 -0.048 0.000 2.722 48 I HA 0.242 4.412 4.170 0.000 0.000 0.295 48 I C -0.693 175.454 176.117 0.050 0.000 1.161 48 I CA -0.438 60.892 61.300 0.050 0.000 1.032 48 I CB 2.195 40.279 38.000 0.140 0.000 1.244 48 I HN 0.002 nan 8.210 nan 0.000 0.421 49 K N 3.977 124.427 120.400 0.085 0.000 2.328 49 K HA 0.618 4.938 4.320 0.000 0.000 0.246 49 K C -1.080 175.649 176.600 0.214 0.000 0.955 49 K CA -0.785 55.564 56.287 0.103 0.000 0.817 49 K CB 1.194 33.683 32.500 -0.019 0.000 1.208 49 K HN 0.468 nan 8.250 nan 0.000 0.432 50 Y N 0.896 121.331 120.300 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 0.856 58.977 58.100 0.035 0.000 1.066 50 Y CB -2.445 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 -0.407 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 1.759 nan 8.150 nan 0.000 0.679 52 S N -1.261 114.564 115.700 0.209 0.000 2.911 52 S HA 0.381 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 0.101 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 2.259 53 E HA 0.423 4.773 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 1.071 30.886 29.700 0.192 0.000 1.051 53 E HN 0.293 nan 8.360 nan 0.000 0.409 54 S N 2.788 118.538 115.700 0.083 0.000 2.585 54 S HA 0.189 4.659 4.470 0.000 0.000 0.273 54 S C 0.185 174.816 174.600 0.051 0.000 1.339 54 S CA -0.385 57.854 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 2.357 122.946 120.570 0.031 0.000 2.433 55 I HA 0.243 4.413 4.170 0.000 0.000 0.292 55 I C 0.649 176.775 176.117 0.016 0.000 1.001 55 I CA -0.663 60.645 61.300 0.013 0.000 1.119 55 I CB 1.469 39.457 38.000 -0.020 0.000 1.289 55 I HN 0.715 nan 8.210 nan 0.000 0.438 56 S N 3.363 119.073 115.700 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 0.361 58.572 58.200 0.018 0.000 1.062 56 S CB 1.106 64.316 63.200 0.017 0.000 0.865 56 S HN 1.289 nan 8.310 nan 0.000 0.498 57 G N 2.389 111.200 108.800 0.019 0.000 2.232 57 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 57 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 57 G C -0.010 174.903 174.900 0.023 0.000 0.996 57 G CA -0.112 44.998 45.100 0.017 0.000 0.626 57 G HN 0.798 nan 8.290 nan 0.000 0.509 58 I N 2.748 123.332 120.570 0.024 0.000 2.365 58 I HA 0.345 4.515 4.170 0.000 0.000 0.291 58 I C -1.760 174.433 176.117 0.126 0.000 1.004 58 I CA -2.088 59.236 61.300 0.039 0.000 1.311 58 I CB 1.219 39.204 38.000 -0.024 0.000 1.401 58 I HN -0.108 nan 8.210 nan 0.000 0.491 59 P HA -0.024 nan 4.420 nan 0.000 0.265 59 P C 0.753 178.175 177.300 0.203 0.000 1.187 59 P CA 0.003 63.226 63.100 0.205 0.000 0.766 59 P CB 0.567 32.411 31.700 0.241 0.000 0.820 60 S N 3.138 118.899 115.700 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 -0.593 62.628 63.200 0.034 0.000 0.774 60 S HN 0.456 nan 8.310 nan 0.000 0.501 61 R N 0.189 120.682 120.500 -0.010 0.000 2.139 61 R HA -0.025 4.315 4.340 0.000 0.000 0.243 61 R C -0.463 175.689 176.300 -0.247 0.000 1.145 61 R CA 0.888 56.888 56.100 -0.166 0.000 0.976 61 R CB -0.241 29.889 30.300 -0.284 0.000 0.866 61 R HN 0.457 nan 8.270 nan 0.000 0.449 62 F N 0.506 120.449 119.950 -0.012 0.000 2.410 62 F HA 0.189 4.716 4.527 0.000 0.000 0.348 62 F C 0.405 176.183 175.800 -0.037 0.000 1.106 62 F CA -0.031 57.951 58.000 -0.030 0.000 1.163 62 F CB 1.652 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 1.380 117.144 115.700 0.107 0.000 2.570 63 S HA 0.919 5.389 4.470 0.000 0.000 0.270 63 S C -0.772 173.826 174.600 -0.002 0.000 1.149 63 S CA -0.752 57.479 58.200 0.051 0.000 0.837 63 S CB 1.700 64.912 63.200 0.020 0.000 1.124 63 S HN 0.941 nan 8.310 nan 0.000 0.465 64 G N 0.174 108.989 108.800 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 -0.390 44.728 45.100 0.031 0.000 0.952 64 G HN 1.750 nan 8.290 nan 0.000 0.477 65 S N -1.353 114.433 115.700 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 0.150 58.430 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 2.729 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 45.132 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 0.907 175.303 174.600 -0.341 0.000 1.145 67 S CA 0.739 58.828 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 1.587 110.362 108.800 -0.042 0.000 2.866 68 G HA2 -0.263 3.697 3.960 0.000 0.000 0.274 68 G HA3 -0.263 3.697 3.960 0.000 0.000 0.274 68 G C 0.851 175.771 174.900 0.033 0.000 1.413 68 G CA 1.162 46.250 45.100 -0.020 0.000 0.997 68 G HN 2.248 nan 8.290 nan 0.000 0.559 69 T N -2.332 112.165 114.554 -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 -1.388 174.535 176.300 -0.627 0.000 1.075 70 D CA -0.276 53.546 54.000 -0.296 0.000 0.832 70 D CB 1.568 42.281 40.800 -0.144 0.000 1.162 70 D HN 0.217 nan 8.370 nan 0.000 0.515 71 F N 0.131 120.166 119.950 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 41.434 39.000 0.267 0.000 1.237 71 F HN -0.082 nan 8.300 nan 0.000 0.468 72 T N 2.703 117.518 114.554 0.435 0.000 2.916 72 T HA 0.548 4.898 4.350 0.000 0.000 0.298 72 T C -1.755 172.916 174.700 -0.047 0.000 1.031 72 T CA -0.476 61.750 62.100 0.209 0.000 0.993 72 T CB 1.866 70.782 68.868 0.080 0.000 1.045 72 T HN 0.465 nan 8.240 nan 0.000 0.454 73 L N 2.690 123.647 121.223 -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 -1.719 0.000 1.227 73 L HN 0.607 nan 8.230 nan 0.000 0.417 74 S N 5.035 120.651 115.700 -0.139 0.000 2.532 74 S HA 0.798 5.268 4.470 0.000 0.000 0.301 74 S C -0.921 173.615 174.600 -0.105 0.000 1.083 74 S CA -0.378 57.769 58.200 -0.090 0.000 1.025 74 S CB 1.605 64.751 63.200 -0.089 0.000 1.056 74 S HN 0.436 nan 8.310 nan 0.000 0.494 75 I N 2.806 123.277 120.570 -0.164 0.000 2.439 75 I HA 0.339 4.509 4.170 0.000 0.000 0.285 75 I C -0.710 175.262 176.117 -0.241 0.000 1.021 75 I CA -0.623 60.487 61.300 -0.317 0.000 1.091 75 I CB 1.322 39.106 38.000 -0.359 0.000 1.242 75 I HN 0.414 nan 8.210 nan 0.000 0.439 76 N N 3.863 122.426 118.700 -0.228 0.000 2.408 76 N HA 0.394 5.134 4.740 0.000 0.000 0.257 76 N C -0.096 175.320 175.510 -0.157 0.000 1.064 76 N CA 0.049 53.005 53.050 -0.157 0.000 0.952 76 N CB 0.773 39.190 38.487 -0.118 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 -0.196 174.331 174.600 -0.122 0.000 0.745 77 S CA -0.419 57.717 58.200 -0.107 0.000 1.392 77 S CB -1.009 62.139 63.200 -0.087 0.000 0.906 77 S HN 0.320 nan 8.310 nan 0.000 0.760 78 V N 5.274 125.119 119.914 -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 0.887 63.128 62.300 -0.099 0.000 1.116 78 V CB 1.096 32.873 31.823 -0.077 0.000 0.968 78 V HN 0.836 nan 8.190 nan 0.000 0.487 79 E N 2.012 122.190 120.200 -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 0.657 116.357 115.700 -0.000 0.000 2.389 80 S HA -0.313 4.157 4.470 0.000 0.000 0.231 80 S C 1.530 176.150 174.600 0.033 0.000 1.052 80 S CA 2.267 60.469 58.200 0.004 0.000 1.053 80 S CB -0.628 62.561 63.200 -0.018 0.000 0.886 80 S HN 0.751 nan 8.310 nan 0.000 0.456 81 E N 0.986 121.213 120.200 0.045 0.000 2.401 81 E HA -0.171 4.179 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 1.228 57.670 56.400 0.070 0.000 0.859 81 E CB -0.247 29.495 29.700 0.071 0.000 0.780 81 E HN 0.422 nan 8.360 nan 0.000 0.523 82 D N 0.943 121.443 120.400 0.166 0.000 2.349 82 D HA 0.089 4.729 4.640 0.000 0.000 0.224 82 D C 0.450 176.943 176.300 0.321 0.000 1.029 82 D CA 0.194 54.375 54.000 0.302 0.000 0.879 82 D CB 0.083 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 1.486 122.168 120.570 0.186 0.000 2.581 83 I HA 0.184 4.354 4.170 0.000 0.000 0.285 83 I C 0.645 176.843 176.117 0.136 0.000 1.129 83 I CA 0.209 61.608 61.300 0.165 0.000 1.397 83 I CB 0.252 38.294 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 -0.858 51.184 52.037 0.010 0.000 0.589 84 A CB 0.699 19.595 19.000 -0.174 0.000 1.418 84 A HN 0.641 nan 8.150 nan 0.000 0.539 85 N N -0.493 118.123 118.700 -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 -0.045 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 -0.910 174.891 175.900 -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 39.033 38.460 -0.482 0.000 1.179 86 Y HN 0.430 nan 8.280 nan 0.000 0.454 87 Y N 1.653 122.116 120.300 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 -1.400 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 0.836 5.296 4.460 0.000 0.000 0.354 88 C C -0.661 174.237 174.990 -0.154 0.000 1.183 88 C CA -0.663 58.007 59.018 -0.581 0.000 2.150 88 C CB 1.477 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 -1.659 174.075 176.000 -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 0.635 4.975 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 0.369 115.790 115.700 -0.465 0.000 2.952 91 S HA 0.174 4.644 4.470 0.000 0.000 0.251 91 S C 0.378 174.935 174.600 -0.071 0.000 1.021 91 S CA -0.117 57.759 58.200 -0.540 0.000 1.067 91 S CB -0.262 62.449 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 0.084 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 0.428 nan 8.380 nan 0.000 0.426 93 R N -1.511 119.065 120.500 0.126 0.000 2.795 93 R HA 0.224 4.564 4.340 0.000 0.000 0.275 93 R C -1.608 174.814 176.300 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 5.114 126.448 121.300 0.056 0.000 2.272 94 W HA 0.313 4.973 4.660 0.000 0.000 0.318 94 W C -1.805 174.705 176.519 -0.015 0.000 1.255 94 W CA -1.060 56.275 57.345 -0.017 0.000 1.200 94 W CB 0.752 30.166 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 -0.836 176.125 177.300 -0.565 0.000 1.259 95 P CA -0.384 61.788 63.100 -1.548 0.000 0.826 95 P CB 0.965 31.580 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 1.446 176.965 175.800 -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 -0.294 114.100 114.554 -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 0.239 120.139 119.950 -0.083 0.000 2.492 98 F HA 0.714 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 -0.475 57.483 58.000 -0.070 0.000 0.967 98 F CB 1.818 40.759 39.000 -0.098 0.000 1.169 98 F HN 1.028 nan 8.300 nan 0.000 0.472 99 G N -0.164 108.775 108.800 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 -0.992 114.810 115.700 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 -0.237 108.543 108.800 -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 -0.648 174.165 174.900 -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 1.938 116.458 114.554 -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 2.734 123.254 120.400 0.199 0.000 2.172 103 K HA 0.580 4.900 4.320 0.000 0.000 0.276 103 K C -0.995 175.789 176.600 0.306 0.000 1.013 103 K CA -0.939 55.484 56.287 0.227 0.000 0.913 103 K CB 0.583 33.164 32.500 0.136 0.000 1.055 103 K HN 0.381 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 -0.711 176.282 176.870 0.204 0.000 1.046 104 L CA 0.250 55.285 54.840 0.324 0.000 0.805 104 L CB 0.970 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 5.333 125.617 120.200 0.139 0.000 2.210 105 E HA 0.419 4.769 4.350 0.000 0.000 0.266 105 E C -1.480 175.184 176.600 0.108 0.000 0.883 105 E CA -0.808 55.675 56.400 0.138 0.000 0.761 105 E CB 1.374 31.164 29.700 0.150 0.000 1.156 105 E HN 0.522 nan 8.360 nan 0.000 0.412 106 I N 3.902 124.539 120.570 0.112 0.000 2.354 106 I HA 0.253 4.423 4.170 0.000 0.000 0.292 106 I C -0.163 175.999 176.117 0.075 0.000 0.989 106 I CA -0.733 60.602 61.300 0.059 0.000 1.188 106 I CB 1.424 39.430 38.000 0.009 0.000 1.342 106 I HN 0.502 nan 8.210 nan 0.000 0.457 107 K N 7.035 127.456 120.400 0.035 0.000 2.231 107 K HA 0.310 4.630 4.320 0.000 0.000 0.275 107 K C 0.247 176.730 176.600 -0.195 0.000 1.105 107 K CA -0.452 55.847 56.287 0.020 0.000 0.931 107 K CB 0.796 33.351 32.500 0.092 0.000 1.296 107 K HN 0.582 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 -0.446 0.000 1.219 108 R CA -0.898 54.919 56.100 -0.472 0.000 1.121 108 R CB 0.385 30.410 30.300 -0.459 0.000 1.408 108 R HN 0.284 nan 8.270 nan 0.000 0.559 109 A N 0.874 123.558 122.820 -0.226 0.000 2.386 109 A HA 0.148 4.468 4.320 0.000 0.000 0.248 109 A C -0.510 177.083 177.584 0.017 0.000 1.082 109 A CA -0.538 51.457 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 0.738 nan 8.150 nan 0.000 0.490 110 D N 0.338 120.834 120.400 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 1.346 55.532 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 0.763 123.769 122.820 0.310 0.000 2.437 111 A HA 0.621 4.941 4.320 0.000 0.000 0.293 111 A C -0.440 177.229 177.584 0.142 0.000 1.038 111 A CA -0.695 51.460 52.037 0.198 0.000 0.708 111 A CB 1.458 20.561 19.000 0.171 0.000 1.251 111 A HN 0.550 nan 8.150 nan 0.000 0.409 112 A N 3.921 126.791 122.820 0.083 0.000 2.407 112 A HA 0.696 5.016 4.320 0.000 0.000 0.248 112 A C -2.112 175.462 177.584 -0.016 0.000 1.082 112 A CA -1.165 50.867 52.037 -0.010 0.000 0.785 112 A CB -0.317 18.708 19.000 0.041 0.000 1.020 112 A HN 0.618 nan 8.150 nan 0.000 0.489 113 P HA 0.166 nan 4.420 nan 0.000 0.275 113 P C -0.516 176.821 177.300 0.063 0.000 1.228 113 P CA 0.062 63.199 63.100 0.062 0.000 0.786 113 P CB 0.690 32.347 31.700 -0.071 0.000 0.927 114 T N 2.173 116.793 114.554 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 0.245 69.167 68.868 0.090 0.000 0.920 114 T HN 0.097 nan 8.240 nan 0.000 0.470 115 V N 3.687 123.634 119.914 0.055 0.000 2.427 115 V HA 0.588 4.708 4.120 0.000 0.000 0.286 115 V C 0.140 176.239 176.094 0.008 0.000 1.034 115 V CA -0.608 61.716 62.300 0.041 0.000 0.893 115 V CB 1.686 33.496 31.823 -0.020 0.000 0.982 115 V HN 0.910 nan 8.190 nan 0.000 0.452 116 S N 4.767 120.474 115.700 0.011 0.000 2.571 116 S HA 0.682 5.152 4.470 0.000 0.000 0.284 116 S C -0.710 173.675 174.600 -0.359 0.000 1.128 116 S CA -0.401 57.687 58.200 -0.188 0.000 0.970 116 S CB 1.886 65.040 63.200 -0.076 0.000 1.039 116 S HN 0.687 nan 8.310 nan 0.000 0.485 117 I N 2.841 123.095 120.570 -0.526 0.000 2.530 117 I HA 0.674 4.844 4.170 0.000 0.000 0.297 117 I C -1.909 173.823 176.117 -0.642 0.000 1.011 117 I CA -1.053 60.045 61.300 -0.337 0.000 1.107 117 I CB 0.941 38.934 38.000 -0.010 0.000 1.285 117 I HN 0.557 nan 8.210 nan 0.000 0.436 118 F N 6.741 126.632 119.950 -0.099 0.000 2.518 118 F HA 0.560 5.087 4.527 0.000 0.000 0.323 118 F C -2.368 173.220 175.800 -0.353 0.000 1.129 118 F CA -2.341 55.515 58.000 -0.240 0.000 0.920 118 F CB 1.318 40.166 39.000 -0.254 0.000 1.160 118 F HN 0.240 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 61.589 63.100 -0.722 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 0.153 63.077 63.100 -0.293 0.000 0.772 120 P CB 0.370 31.770 31.700 -0.501 0.000 0.855 121 S N 0.585 116.195 115.700 -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 0.036 58.176 58.200 -0.100 0.000 1.012 121 S CB 0.332 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 0.911 116.583 115.700 -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 1.635 121.813 120.200 -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 0.415 121.602 121.223 -0.060 0.000 2.081 125 L HA -0.206 4.134 4.340 0.000 0.000 0.212 125 L C 2.344 179.209 176.870 -0.008 0.000 1.080 125 L CA 1.577 56.398 54.840 -0.031 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 2.946 126 T HA -0.119 4.231 4.350 0.000 0.000 0.271 126 T C 1.772 176.468 174.700 -0.007 0.000 1.104 126 T CA 1.425 63.522 62.100 -0.005 0.000 1.114 126 T CB -0.192 68.671 68.868 -0.008 0.000 0.867 126 T HN 0.540 nan 8.240 nan 0.000 0.513 127 S N -0.151 115.540 115.700 -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 0.270 58.461 58.200 -0.015 0.000 0.927 127 S CB 0.134 63.321 63.200 -0.022 0.000 0.806 127 S HN 0.602 nan 8.310 nan 0.000 0.489 128 G N -0.095 108.701 108.800 -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 -0.229 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 -1.236 107.548 108.800 -0.027 0.000 2.519 129 G HA2 0.924 4.885 3.960 0.000 0.000 0.307 129 G HA3 0.924 4.885 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 0.742 123.476 122.820 -0.143 0.000 2.414 130 A HA 0.750 5.070 4.320 0.000 0.000 0.286 130 A C -0.387 177.022 177.584 -0.292 0.000 1.073 130 A CA -0.488 51.367 52.037 -0.303 0.000 0.727 130 A CB 1.417 20.127 19.000 -0.484 0.000 1.215 130 A HN 0.767 nan 8.150 nan 0.000 0.430 131 S N 1.088 116.622 115.700 -0.277 0.000 2.449 131 S HA 0.565 5.036 4.470 0.000 0.000 0.310 131 S C -0.273 174.195 174.600 -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 1.237 33.086 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 -0.158 176.064 176.094 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 33.561 31.823 -0.123 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.440 134 C N 6.348 125.777 119.300 0.215 0.000 2.396 134 C HA 0.766 5.226 4.460 0.000 0.000 0.321 134 C C -1.025 174.079 174.990 0.189 0.000 1.233 134 C CA -0.604 58.484 59.018 0.117 0.000 1.440 134 C CB 0.213 27.962 27.740 0.015 0.000 2.110 134 C HN 0.658 nan 8.230 nan 0.000 0.473 135 F N 6.376 126.453 119.950 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 4.223 125.646 121.223 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 -0.258 54.741 54.840 0.266 0.000 0.897 136 L CB 0.421 42.584 42.059 0.173 0.000 1.256 136 L HN 0.617 nan 8.230 nan 0.000 0.444 137 N N 3.550 122.417 118.700 0.278 0.000 2.443 137 N HA 0.321 5.061 4.740 0.000 0.000 0.295 137 N C -0.147 175.453 175.510 0.150 0.000 1.076 137 N CA -0.739 52.413 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 37.324 38.487 0.005 0.000 0.894 138 N HN 0.399 nan 8.380 nan 0.000 0.544 139 F N -1.002 119.001 119.950 0.088 0.000 2.557 139 F HA 0.840 5.367 4.527 0.000 0.000 0.336 139 F C -0.394 175.561 175.800 0.257 0.000 1.058 139 F CA -1.400 56.616 58.000 0.026 0.000 0.988 139 F CB 1.131 39.988 39.000 -0.239 0.000 1.275 139 F HN 0.036 nan 8.300 nan 0.000 0.488 140 Y N 1.665 122.224 120.300 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 -2.417 55.953 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 0.565 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 -0.114 0.000 1.244 141 P CA 0.018 62.722 63.100 -0.660 0.000 0.793 141 P CB 0.969 32.409 31.700 -0.434 0.000 0.984 142 K N -0.449 119.639 120.400 -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 1.938 122.296 120.400 -0.071 0.000 2.401 143 D HA 0.148 4.788 4.640 0.000 0.000 0.254 143 D C -0.308 175.967 176.300 -0.041 0.000 1.192 143 D CA 0.581 54.530 54.000 -0.085 0.000 0.885 143 D CB 0.924 41.631 40.800 -0.155 0.000 1.147 143 D HN 0.282 nan 8.370 nan 0.000 0.478 144 I N 1.713 122.278 120.570 -0.008 0.000 2.882 144 I HA 0.178 4.348 4.170 0.000 0.000 0.298 144 I C -1.743 174.393 176.117 0.032 0.000 1.462 144 I CA -0.736 60.533 61.300 -0.051 0.000 1.000 144 I CB 2.170 39.971 38.000 -0.331 0.000 1.340 144 I HN 0.128 nan 8.210 nan 0.000 0.462 145 N N 4.724 123.425 118.700 0.001 0.000 2.238 145 N HA 0.561 5.301 4.740 0.000 0.000 0.302 145 N C -1.646 173.870 175.510 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 1.245 121.184 119.914 0.042 0.000 2.680 146 V HA 0.529 4.649 4.120 0.000 0.000 0.309 146 V C -0.857 175.233 176.094 -0.007 0.000 1.052 146 V CA -0.572 61.713 62.300 -0.025 0.000 0.908 146 V CB 1.918 33.731 31.823 -0.017 0.000 1.001 146 V HN 0.636 nan 8.190 nan 0.000 0.431 147 K N 5.269 125.609 120.400 -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 1.677 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 2.932 124.234 121.300 0.004 0.000 2.551 148 W HA 0.458 5.118 4.660 0.000 0.000 0.330 148 W C -0.332 176.168 176.519 -0.032 0.000 1.063 148 W CA -0.475 56.868 57.345 -0.002 0.000 1.222 148 W CB 1.608 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 3.656 124.166 120.400 0.183 0.000 2.482 149 K HA 0.535 4.855 4.320 0.000 0.000 0.251 149 K C -1.229 175.351 176.600 -0.034 0.000 0.936 149 K CA -0.796 55.516 56.287 0.042 0.000 0.791 149 K CB 2.136 34.623 32.500 -0.022 0.000 1.213 149 K HN 0.352 nan 8.250 nan 0.000 0.428 150 I N 2.789 123.265 120.570 -0.156 0.000 2.389 150 I HA 0.129 4.299 4.170 0.000 0.000 0.288 150 I C -0.349 175.585 176.117 -0.305 0.000 0.999 150 I CA -0.417 60.644 61.300 -0.398 0.000 1.129 150 I CB 1.530 39.158 38.000 -0.620 0.000 1.288 150 I HN 0.671 nan 8.210 nan 0.000 0.444 151 D N 5.454 125.683 120.400 -0.285 0.000 2.708 151 D HA -0.203 4.437 4.640 0.000 0.000 0.236 151 D C 1.142 177.378 176.300 -0.107 0.000 1.146 151 D CA 1.497 55.402 54.000 -0.159 0.000 0.662 151 D CB -0.882 39.861 40.800 -0.095 0.000 1.059 151 D HN 1.168 nan 8.370 nan 0.000 0.428 152 G N -1.260 107.478 108.800 -0.104 0.000 2.179 152 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 152 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 152 G C 0.326 175.191 174.900 -0.057 0.000 0.977 152 G CA 0.552 45.611 45.100 -0.069 0.000 0.641 152 G HN 0.568 nan 8.290 nan 0.000 0.533 153 S N 0.551 116.209 115.700 -0.070 0.000 2.456 153 S HA 0.492 4.962 4.470 0.000 0.000 0.316 153 S C 0.065 174.642 174.600 -0.039 0.000 1.089 153 S CA -0.481 57.689 58.200 -0.050 0.000 1.101 153 S CB 1.956 65.126 63.200 -0.051 0.000 0.995 153 S HN 0.516 nan 8.310 nan 0.000 0.468 154 E N 2.049 122.242 120.200 -0.012 0.000 2.608 154 E HA -0.051 4.299 4.350 0.000 0.000 0.259 154 E C -0.025 176.590 176.600 0.024 0.000 0.951 154 E CA 0.213 56.625 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 -0.220 176.128 176.300 0.080 0.000 0.965 155 R CA -0.099 56.029 56.100 0.046 0.000 0.899 155 R CB 1.245 31.557 30.300 0.021 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 -0.382 175.619 176.000 0.003 0.000 0.828 156 Q CA -0.203 55.626 55.803 0.042 0.000 0.987 156 Q CB 0.529 29.295 28.738 0.047 0.000 1.216 156 Q HN 0.523 nan 8.270 nan 0.000 0.558 157 N N 0.539 119.232 118.700 -0.012 0.000 2.518 157 N HA 0.279 5.019 4.740 0.000 0.000 0.266 157 N C 0.606 176.079 175.510 -0.061 0.000 1.196 157 N CA 1.398 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 -0.518 108.247 108.800 -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 45.225 45.100 -0.092 0.000 0.652 158 G HN 0.461 nan 8.290 nan 0.000 0.531 159 V N 1.502 121.336 119.914 -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 5.423 126.620 121.223 -0.042 0.000 2.385 160 L HA 0.624 4.964 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 1.187 119.833 118.700 -0.089 0.000 2.404 161 N HA 0.554 5.294 4.740 0.000 0.000 0.297 161 N C -1.090 174.107 175.510 -0.521 0.000 1.163 161 N CA -0.467 52.366 53.050 -0.362 0.000 0.864 161 N CB 2.330 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 0.362 115.648 115.700 -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 -0.416 0.000 1.150 162 S CA -0.749 57.235 58.200 -0.360 0.000 0.944 162 S CB 0.681 63.829 63.200 -0.086 0.000 1.071 162 S HN 0.419 nan 8.310 nan 0.000 0.479 163 W N 3.544 124.920 121.300 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 -0.806 56.627 57.345 0.146 0.000 1.225 163 W CB 1.657 31.211 29.460 0.157 0.000 1.396 163 W HN 0.786 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 1.493 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 -0.141 120.325 120.400 0.109 0.000 2.423 165 D HA 0.243 4.883 4.640 0.000 0.000 0.255 165 D C 0.106 176.350 176.300 -0.093 0.000 1.174 165 D CA -0.370 53.689 54.000 0.097 0.000 1.008 165 D CB 0.579 41.415 40.800 0.060 0.000 1.101 165 D HN 0.687 nan 8.370 nan 0.000 0.516 166 Q N 0.775 120.428 119.800 -0.245 0.000 2.315 166 Q HA -0.020 4.320 4.340 0.000 0.000 0.289 166 Q C -0.877 174.929 176.000 -0.323 0.000 1.044 166 Q CA 0.004 55.400 55.803 -0.678 0.000 0.920 166 Q CB 0.554 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 1.157 121.359 120.400 -0.331 0.000 2.348 167 D HA 0.018 4.658 4.640 0.000 0.000 0.253 167 D C 0.483 176.714 176.300 -0.114 0.000 1.161 167 D CA 0.087 53.981 54.000 -0.176 0.000 0.876 167 D CB 0.914 41.616 40.800 -0.162 0.000 1.160 167 D HN 0.534 nan 8.370 nan 0.000 0.459 168 S N 3.266 118.927 115.700 -0.066 0.000 2.660 168 S HA -0.013 4.457 4.470 0.000 0.000 0.223 168 S C 1.205 175.790 174.600 -0.025 0.000 0.963 168 S CA 0.093 58.277 58.200 -0.028 0.000 0.932 168 S CB 0.008 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 1.809 122.183 120.400 -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 1.267 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 -1.704 118.663 120.400 -0.055 0.000 2.563 170 D HA 0.089 4.729 4.640 0.000 0.000 0.256 170 D C -0.377 175.881 176.300 -0.071 0.000 1.400 170 D CA -0.080 53.888 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 -0.589 115.058 115.700 -0.089 0.000 3.380 171 S HA -0.182 4.289 4.470 0.000 0.000 0.300 171 S C 0.677 175.226 174.600 -0.086 0.000 1.255 171 S CA 1.319 59.458 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 -1.550 112.935 114.554 -0.116 0.000 2.893 172 T HA 0.776 5.126 4.350 0.000 0.000 0.279 172 T C -0.301 174.192 174.700 -0.346 0.000 0.991 172 T CA -0.599 61.476 62.100 -0.043 0.000 0.950 172 T CB 0.990 69.839 68.868 -0.033 0.000 1.223 172 T HN 0.151 nan 8.240 nan 0.000 0.585 173 Y N -1.063 119.030 120.300 -0.345 0.000 2.598 173 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 173 Y C 0.349 175.740 175.900 -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 2.407 122.187 119.600 0.301 0.000 2.421 175 M HA 0.556 5.036 4.480 0.000 0.000 0.287 175 M C -1.576 174.785 176.300 0.102 0.000 1.183 175 M CA -0.387 54.994 55.300 0.134 0.000 0.916 175 M CB 2.001 34.703 32.600 0.170 0.000 1.701 175 M HN 0.781 nan 8.290 nan 0.000 0.470 176 S N 2.054 117.752 115.700 -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 -0.640 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 1.449 117.253 115.700 0.174 0.000 2.647 177 S HA 0.648 5.118 4.470 0.000 0.000 0.300 177 S C -1.146 173.658 174.600 0.339 0.000 1.129 177 S CA -0.438 57.905 58.200 0.239 0.000 1.029 177 S CB 1.059 64.487 63.200 0.380 0.000 1.007 177 S HN 0.816 nan 8.310 nan 0.000 0.484 178 T N 5.207 119.842 114.554 0.135 0.000 2.786 178 T HA 0.434 4.784 4.350 0.000 0.000 0.283 178 T C -0.958 173.594 174.700 -0.247 0.000 0.992 178 T CA -0.406 61.691 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 -0.232 176.419 176.870 -0.365 0.000 1.039 179 L CA 0.139 54.569 54.840 -0.684 0.000 0.829 179 L CB 0.585 41.861 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 -0.244 174.396 174.700 -0.100 0.000 0.973 180 T CA -0.274 61.734 62.100 -0.154 0.000 0.996 180 T CB 0.745 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 0.765 177.645 176.870 0.017 0.000 1.026 181 L CA -1.395 53.451 54.840 0.010 0.000 0.828 181 L CB 2.198 44.323 42.059 0.109 0.000 1.406 181 L HN 0.625 nan 8.230 nan 0.000 0.413 182 T N -3.156 111.431 114.554 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 -0.515 61.614 62.100 0.049 0.000 1.059 182 T CB 1.481 70.377 68.868 0.048 0.000 0.991 182 T HN 0.728 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 1.405 178.107 176.600 0.170 0.000 1.048 183 K CA 2.235 58.602 56.287 0.134 0.000 0.926 183 K CB -0.416 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 0.297 120.760 120.400 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 1.549 55.596 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 -0.503 119.772 120.200 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 1.017 57.523 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 1.074 121.483 120.300 0.180 0.000 2.242 186 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 186 Y C 1.735 177.773 175.900 0.231 0.000 1.137 186 Y CA 1.704 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 0.766 120.989 120.200 0.038 0.000 2.268 187 E HA -0.150 4.200 4.350 0.000 0.000 0.195 187 E C 1.393 177.927 176.600 -0.110 0.000 0.995 187 E CA 1.074 57.430 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 0.052 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 -0.566 174.676 175.328 -0.144 0.000 1.158 189 H CA -0.943 55.016 56.048 -0.148 0.000 1.159 189 H CB 2.131 31.748 29.762 -0.242 0.000 1.757 189 H HN 0.102 nan 8.280 nan 0.000 0.546 190 N N 1.004 119.680 118.700 -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 -0.038 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 -1.284 173.062 174.600 -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 64.185 63.200 -0.147 0.000 1.027 191 S HN 0.249 nan 8.310 nan 0.000 0.500 192 Y N 0.878 120.902 120.300 -0.459 0.000 2.376 192 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 192 Y C 0.616 176.362 175.900 -0.256 0.000 0.965 192 Y CA -0.547 57.369 58.100 -0.307 0.000 1.078 192 Y CB 2.381 40.637 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 0.573 4.923 4.350 0.000 0.000 0.299 193 T C -1.290 173.255 174.700 -0.259 0.000 1.052 193 T CA -0.747 61.299 62.100 -0.089 0.000 0.996 193 T CB 1.329 70.137 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 -0.641 174.111 174.990 -0.396 0.000 1.262 194 C CA -0.258 58.312 59.018 -0.747 0.000 1.581 194 C CB 0.090 27.257 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 55.840 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 2.378 125.125 122.820 -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 -0.582 51.395 52.037 -0.101 0.000 0.821 196 A CB 1.165 20.098 19.000 -0.111 0.000 1.188 196 A HN 0.476 nan 8.150 nan 0.000 0.492 197 T N 3.340 117.864 114.554 -0.049 0.000 2.772 197 T HA 0.493 4.843 4.350 0.000 0.000 0.288 197 T C -0.713 173.987 174.700 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 2.084 121.093 119.070 -0.100 0.000 2.851 198 H HA 0.322 4.878 4.556 0.000 0.000 0.372 198 H C 0.868 176.164 175.328 -0.053 0.000 1.158 198 H CA -0.696 55.286 56.048 -0.110 0.000 1.159 198 H CB 1.939 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 1.304 121.380 120.400 -0.539 0.000 2.189 199 K HA -0.180 4.140 4.320 0.000 0.000 0.207 199 K C 1.244 177.807 176.600 -0.063 0.000 1.046 199 K CA 2.403 58.514 56.287 -0.294 0.000 0.928 199 K CB -0.116 32.159 32.500 -0.375 0.000 0.720 199 K HN 0.671 nan 8.250 nan 0.000 0.458 200 T N -2.140 112.494 114.554 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 62.773 62.100 0.194 0.000 1.092 200 T CB 0.011 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 0.099 115.846 115.700 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 0.982 115.541 114.554 0.008 0.000 2.995 202 T HA 0.155 4.505 4.350 0.000 0.000 0.269 202 T C 0.680 175.378 174.700 -0.005 0.000 1.091 202 T CA 0.612 62.710 62.100 -0.002 0.000 1.128 202 T CB -0.178 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 3.124 118.823 115.700 -0.001 0.000 2.509 203 S HA 0.553 5.023 4.470 0.000 0.000 0.297 203 S C -2.523 172.072 174.600 -0.008 0.000 1.118 203 S CA -1.326 56.870 58.200 -0.007 0.000 1.074 203 S CB 1.688 64.885 63.200 -0.006 0.000 1.038 203 S HN 0.344 nan 8.310 nan 0.000 0.498 204 P HA 0.262 nan 4.420 nan 0.000 0.272 204 P C -1.079 176.202 177.300 -0.031 0.000 1.223 204 P CA -0.380 62.703 63.100 -0.028 0.000 0.784 204 P CB 0.408 32.084 31.700 -0.039 0.000 0.923 205 I N 2.324 122.870 120.570 -0.040 0.000 2.312 205 I HA 0.176 4.346 4.170 0.000 0.000 0.290 205 I C 0.480 176.557 176.117 -0.066 0.000 1.008 205 I CA -0.483 60.792 61.300 -0.042 0.000 1.226 205 I CB 1.232 39.210 38.000 -0.037 0.000 1.371 205 I HN 0.149 nan 8.210 nan 0.000 0.468 206 V N 4.086 123.962 119.914 -0.063 0.000 2.628 206 V HA 0.774 4.894 4.120 0.000 0.000 0.306 206 V C -0.615 175.434 176.094 -0.075 0.000 1.045 206 V CA -0.633 61.616 62.300 -0.084 0.000 0.905 206 V CB 2.006 33.784 31.823 -0.075 0.000 0.997 206 V HN 0.525 nan 8.190 nan 0.000 0.436 207 K N 2.790 123.132 120.400 -0.097 0.000 2.427 207 K HA 0.781 5.101 4.320 0.000 0.000 0.252 207 K C -0.963 175.605 176.600 -0.054 0.000 0.931 207 K CA -0.361 55.884 56.287 -0.071 0.000 0.793 207 K CB 2.261 34.708 32.500 -0.089 0.000 1.211 207 K HN 0.960 nan 8.250 nan 0.000 0.426 208 S N 1.140 116.840 115.700 0.001 0.000 2.720 208 S HA 0.831 5.301 4.470 0.000 0.000 0.287 208 S C -1.304 173.386 174.600 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 -1.882 174.003 175.800 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 1.858 120.726 118.700 0.279 0.000 2.443 210 N HA 0.419 5.159 4.740 0.000 0.000 0.295 210 N C 0.667 176.395 175.510 0.363 0.000 1.076 210 N CA -0.904 52.261 53.050 0.191 0.000 0.919 210 N CB 1.996 40.547 38.487 0.108 0.000 1.176 210 N HN 0.808 nan 8.380 nan 0.000 0.487 211 R N 1.063 121.741 120.500 0.295 0.000 2.200 211 R HA -0.122 4.218 4.340 0.000 0.000 0.234 211 R C -0.094 176.308 176.300 0.170 0.000 1.127 211 R CA 1.050 57.313 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 0.757 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