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 3hpl_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 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 2 I N 0.921 121.478 120.570 -0.022 0.000 2.775 2 I HA -0.054 4.116 4.170 0.000 0.000 0.290 2 I C 0.480 176.572 176.117 -0.041 0.000 1.203 2 I CA 0.246 61.529 61.300 -0.029 0.000 1.433 2 I CB 0.422 38.395 38.000 -0.045 0.000 1.354 2 I HN 0.238 nan 8.210 nan 0.000 0.579 3 L N 7.588 128.797 121.223 -0.023 0.000 2.295 3 L HA 0.368 4.708 4.340 0.000 0.000 0.281 3 L C -0.969 175.890 176.870 -0.018 0.000 1.018 3 L CA -0.693 54.136 54.840 -0.018 0.000 0.841 3 L CB 0.716 42.775 42.059 0.000 0.000 1.218 3 L HN 0.378 nan 8.230 nan 0.000 0.424 4 L N 4.836 126.038 121.223 -0.036 0.000 2.295 4 L HA 0.355 4.695 4.340 0.000 0.000 0.288 4 L C 0.176 177.047 176.870 0.000 0.000 1.079 4 L CA 0.266 55.080 54.840 -0.043 0.000 0.830 4 L CB 0.856 42.851 42.059 -0.107 0.000 1.200 4 L HN 0.563 nan 8.230 nan 0.000 0.438 5 T N 2.729 117.296 114.554 0.021 0.000 2.767 5 T HA 0.442 4.792 4.350 0.000 0.000 0.288 5 T C 0.070 174.808 174.700 0.063 0.000 0.963 5 T CA -0.631 61.495 62.100 0.043 0.000 1.019 5 T CB 0.952 69.848 68.868 0.046 0.000 0.923 5 T HN 0.398 nan 8.240 nan 0.000 0.468 6 Q N 2.020 121.864 119.800 0.074 0.000 2.456 6 Q HA 0.487 4.828 4.340 0.000 0.000 0.252 6 Q C -0.736 175.331 176.000 0.112 0.000 1.042 6 Q CA -0.412 55.458 55.803 0.111 0.000 0.766 6 Q CB 1.480 30.285 28.738 0.113 0.000 1.196 6 Q HN 0.673 nan 8.270 nan 0.000 0.504 7 S N 3.052 118.822 115.700 0.117 0.000 2.500 7 S HA 0.709 5.179 4.470 0.000 0.000 0.301 7 S C -2.365 172.294 174.600 0.099 0.000 1.092 7 S CA -1.385 56.871 58.200 0.094 0.000 1.030 7 S CB 1.080 64.320 63.200 0.068 0.000 1.031 7 S HN 0.382 nan 8.310 nan 0.000 0.483 8 P HA 0.391 nan 4.420 nan 0.000 0.279 8 P C 0.281 177.633 177.300 0.086 0.000 1.276 8 P CA -0.496 62.643 63.100 0.066 0.000 0.801 8 P CB 0.914 32.639 31.700 0.040 0.000 1.127 9 A N 0.435 123.296 122.820 0.068 0.000 2.016 9 A HA 0.128 4.448 4.320 0.000 0.000 0.217 9 A C 1.227 178.860 177.584 0.082 0.000 1.162 9 A CA 0.954 53.032 52.037 0.069 0.000 0.662 9 A CB -0.602 18.428 19.000 0.049 0.000 0.812 9 A HN 0.524 nan 8.150 nan 0.000 0.450 10 I N -0.844 119.770 120.570 0.073 0.000 2.647 10 I HA 0.446 4.616 4.170 0.000 0.000 0.295 10 I C -1.545 174.604 176.117 0.054 0.000 1.078 10 I CA -0.853 60.494 61.300 0.079 0.000 1.048 10 I CB 2.280 40.321 38.000 0.069 0.000 1.239 10 I HN -0.057 nan 8.210 nan 0.000 0.421 11 L N 3.772 125.025 121.223 0.050 0.000 2.376 11 L HA 0.431 4.771 4.340 0.000 0.000 0.275 11 L C -0.270 176.600 176.870 -0.000 0.000 0.987 11 L CA -0.068 54.760 54.840 -0.020 0.000 0.828 11 L CB 1.770 43.752 42.059 -0.129 0.000 1.249 11 L HN 0.534 nan 8.230 nan 0.000 0.409 12 S N 3.587 119.286 115.700 -0.003 0.000 2.420 12 S HA 0.758 5.228 4.470 0.000 0.000 0.313 12 S C -0.890 173.703 174.600 -0.011 0.000 1.079 12 S CA -0.374 57.839 58.200 0.022 0.000 1.104 12 S CB 0.710 63.935 63.200 0.042 0.000 0.969 12 S HN 0.464 nan 8.310 nan 0.000 0.471 13 V N 4.429 124.333 119.914 -0.018 0.000 2.962 13 V HA 0.681 4.801 4.120 0.000 0.000 0.313 13 V C -0.213 175.862 176.094 -0.031 0.000 1.099 13 V CA -0.521 61.752 62.300 -0.045 0.000 0.971 13 V CB 2.599 34.365 31.823 -0.095 0.000 1.028 13 V HN 0.875 nan 8.190 nan 0.000 0.430 14 S N 5.434 121.111 115.700 -0.039 0.000 2.610 14 S HA 0.513 4.983 4.470 0.000 0.000 0.273 14 S C -2.561 172.009 174.600 -0.050 0.000 1.274 14 S CA -0.758 57.419 58.200 -0.038 0.000 1.023 14 S CB 1.287 64.467 63.200 -0.032 0.000 0.962 14 S HN 0.735 nan 8.310 nan 0.000 0.523 15 P HA 0.048 nan 4.420 nan 0.000 0.269 15 P C 1.086 178.354 177.300 -0.053 0.000 1.205 15 P CA 0.971 64.039 63.100 -0.052 0.000 0.780 15 P CB 0.099 31.767 31.700 -0.053 0.000 0.858 16 G N -0.224 108.542 108.800 -0.056 0.000 2.262 16 G HA2 -0.358 3.602 3.960 0.000 0.000 0.269 16 G HA3 -0.358 3.602 3.960 0.000 0.000 0.269 16 G C 0.429 175.289 174.900 -0.067 0.000 0.984 16 G CA 0.752 45.817 45.100 -0.058 0.000 0.649 16 G HN 0.650 nan 8.290 nan 0.000 0.548 17 E N -0.208 119.949 120.200 -0.071 0.000 2.376 17 E HA 0.467 4.817 4.350 0.000 0.000 0.254 17 E C 0.625 177.163 176.600 -0.103 0.000 1.213 17 E CA -0.887 55.466 56.400 -0.078 0.000 0.945 17 E CB 0.360 30.015 29.700 -0.075 0.000 1.057 17 E HN 0.318 nan 8.360 nan 0.000 0.479 18 R N 1.638 122.073 120.500 -0.108 0.000 2.294 18 R HA 0.376 4.716 4.340 0.000 0.000 0.319 18 R C -1.450 174.749 176.300 -0.168 0.000 0.984 18 R CA -0.482 55.539 56.100 -0.132 0.000 0.861 18 R CB 1.366 31.600 30.300 -0.109 0.000 1.104 18 R HN 0.291 nan 8.270 nan 0.000 0.451 19 V N 3.276 123.054 119.914 -0.227 0.000 2.715 19 V HA 0.597 4.717 4.120 0.000 0.000 0.310 19 V C -1.189 174.649 176.094 -0.427 0.000 1.054 19 V CA -0.310 61.784 62.300 -0.345 0.000 0.928 19 V CB 2.425 33.988 31.823 -0.433 0.000 1.007 19 V HN 0.897 nan 8.190 nan 0.000 0.437 20 S N 6.073 121.485 115.700 -0.480 0.000 2.647 20 S HA 0.700 5.170 4.470 0.000 0.000 0.300 20 S C -1.193 173.160 174.600 -0.411 0.000 1.129 20 S CA -0.288 57.690 58.200 -0.371 0.000 1.029 20 S CB 1.158 64.259 63.200 -0.164 0.000 1.007 20 S HN 0.539 nan 8.310 nan 0.000 0.484 21 F N 1.915 121.776 119.950 -0.147 0.000 2.421 21 F HA 0.641 5.168 4.527 0.000 0.000 0.337 21 F C 0.920 176.797 175.800 0.127 0.000 1.105 21 F CA -0.937 57.046 58.000 -0.029 0.000 1.049 21 F CB 1.272 40.239 39.000 -0.055 0.000 1.139 21 F HN 0.479 nan 8.300 nan 0.000 0.479 22 S N 1.293 117.232 115.700 0.399 0.000 2.503 22 S HA 0.694 5.164 4.470 0.000 0.000 0.301 22 S C -1.047 173.815 174.600 0.436 0.000 1.087 22 S CA -0.808 57.640 58.200 0.414 0.000 1.042 22 S CB 1.554 64.891 63.200 0.228 0.000 1.043 22 S HN 0.904 nan 8.310 nan 0.000 0.489 23 c N 3.337 122.190 118.600 0.423 0.000 2.396 23 c HA 0.766 5.336 4.570 0.000 0.000 0.321 23 c C -0.371 173.848 174.090 0.215 0.000 1.233 23 c CA -0.494 55.946 56.329 0.184 0.000 1.440 23 c CB 0.650 43.058 42.510 -0.170 0.000 2.110 23 c HN 1.113 nan 8.230 nan 0.000 0.473 24 R N 4.502 125.085 120.500 0.139 0.000 2.439 24 R HA 0.679 5.019 4.340 0.000 0.000 0.310 24 R C -0.316 176.043 176.300 0.098 0.000 0.955 24 R CA -0.168 56.018 56.100 0.144 0.000 0.853 24 R CB 1.397 31.758 30.300 0.102 0.000 1.171 24 R HN 0.923 nan 8.270 nan 0.000 0.449 25 A N 2.291 125.194 122.820 0.139 0.000 2.354 25 A HA 0.178 4.498 4.320 0.000 0.000 0.269 25 A C 1.098 178.718 177.584 0.061 0.000 1.109 25 A CA -0.091 51.993 52.037 0.079 0.000 0.800 25 A CB 0.864 19.939 19.000 0.125 0.000 1.045 25 A HN 0.965 nan 8.150 nan 0.000 0.489 26 S N 0.892 116.611 115.700 0.032 0.000 2.547 26 S HA 0.037 4.507 4.470 0.000 0.000 0.235 26 S C 0.495 175.114 174.600 0.032 0.000 0.980 26 S CA 1.026 59.243 58.200 0.028 0.000 0.941 26 S CB -0.629 62.581 63.200 0.017 0.000 0.763 26 S HN 0.994 nan 8.310 nan 0.000 0.532 27 Q N -1.099 118.725 119.800 0.041 0.000 2.756 27 Q HA 0.473 4.813 4.340 0.000 0.000 0.295 27 Q C -1.064 174.972 176.000 0.059 0.000 0.903 27 Q CA -0.875 54.953 55.803 0.042 0.000 0.768 27 Q CB 0.548 29.306 28.738 0.033 0.000 1.472 27 Q HN -0.033 nan 8.270 nan 0.000 0.416 28 S N 0.602 116.334 115.700 0.054 0.000 2.544 28 S HA 0.212 4.682 4.470 0.000 0.000 0.290 28 S C 0.543 175.191 174.600 0.080 0.000 1.276 28 S CA 0.071 58.312 58.200 0.068 0.000 1.075 28 S CB -0.294 62.934 63.200 0.046 0.000 0.849 28 S HN 0.591 nan 8.310 nan 0.000 0.494 29 I N 2.332 122.979 120.570 0.127 0.000 3.817 29 I HA 0.479 4.649 4.170 0.000 0.000 0.322 29 I C 0.931 177.133 176.117 0.142 0.000 1.512 29 I CA -0.283 61.075 61.300 0.096 0.000 1.066 29 I CB -0.390 37.624 38.000 0.023 0.000 1.336 29 I HN 0.836 nan 8.210 nan 0.000 0.539 30 G N 3.153 112.054 108.800 0.169 0.000 2.620 30 G HA2 -0.410 3.550 3.960 0.000 0.000 0.315 30 G HA3 -0.410 3.550 3.960 0.000 0.000 0.315 30 G C 0.664 175.741 174.900 0.296 0.000 1.179 30 G CA 1.277 46.478 45.100 0.169 0.000 0.971 30 G HN 0.775 nan 8.290 nan 0.000 0.544 31 T N -2.600 112.116 114.554 0.269 0.000 3.275 31 T HA 0.404 4.754 4.350 0.000 0.000 0.298 31 T C 0.084 174.878 174.700 0.157 0.000 0.988 31 T CA 0.824 63.136 62.100 0.354 0.000 0.936 31 T CB 0.570 69.609 68.868 0.284 0.000 1.159 31 T HN 0.381 nan 8.240 nan 0.000 0.519 32 D N 2.011 122.404 120.400 -0.011 0.000 2.885 32 D HA 0.290 4.930 4.640 0.000 0.000 0.234 32 D C -0.415 175.381 176.300 -0.839 0.000 1.129 32 D CA -0.034 53.770 54.000 -0.326 0.000 0.991 32 D CB 0.183 40.887 40.800 -0.160 0.000 1.137 32 D HN 0.381 nan 8.370 nan 0.000 0.459 33 I N 0.865 120.841 120.570 -0.991 0.000 2.569 33 I HA 0.227 4.397 4.170 0.000 0.000 0.296 33 I C -0.938 174.534 176.117 -1.074 0.000 1.028 33 I CA -0.681 59.923 61.300 -1.161 0.000 1.082 33 I CB 1.583 38.703 38.000 -1.467 0.000 1.264 33 I HN 0.034 nan 8.210 nan 0.000 0.429 34 H N 4.546 123.295 119.070 -0.534 0.000 2.806 34 H HA 0.349 4.905 4.556 0.000 0.000 0.367 34 H C -1.780 173.326 175.328 -0.370 0.000 1.136 34 H CA -0.585 55.231 56.048 -0.387 0.000 1.178 34 H CB 1.115 30.624 29.762 -0.421 0.000 1.718 34 H HN 0.539 nan 8.280 nan 0.000 0.540 35 W N 1.998 123.175 121.300 -0.204 0.000 2.529 35 W HA 0.443 5.103 4.660 0.000 0.000 0.321 35 W C -0.838 175.491 176.519 -0.317 0.000 1.047 35 W CA -0.565 56.700 57.345 -0.132 0.000 1.216 35 W CB 0.884 30.318 29.460 -0.044 0.000 1.357 35 W HN 0.391 nan 8.180 nan 0.000 0.489 36 Y N 1.368 121.834 120.300 0.277 0.000 2.468 36 Y HA 0.391 4.941 4.550 0.000 0.000 0.342 36 Y C 0.135 176.071 175.900 0.058 0.000 1.021 36 Y CA -1.397 56.777 58.100 0.122 0.000 1.079 36 Y CB 1.790 40.296 38.460 0.077 0.000 1.226 36 Y HN 0.293 nan 8.280 nan 0.000 0.460 37 Q N 3.134 122.958 119.800 0.039 0.000 2.331 37 Q HA 0.349 4.689 4.340 0.000 0.000 0.267 37 Q C -1.558 174.350 176.000 -0.153 0.000 1.006 37 Q CA -0.844 54.799 55.803 -0.266 0.000 0.818 37 Q CB 1.922 30.447 28.738 -0.356 0.000 1.276 37 Q HN 0.866 nan 8.270 nan 0.000 0.450 38 Q N 4.377 124.079 119.800 -0.162 0.000 2.292 38 Q HA 0.408 4.748 4.340 0.000 0.000 0.270 38 Q C -1.216 174.737 176.000 -0.079 0.000 1.024 38 Q CA -0.489 55.269 55.803 -0.074 0.000 0.768 38 Q CB 1.593 30.324 28.738 -0.011 0.000 1.250 38 Q HN 0.641 nan 8.270 nan 0.000 0.447 39 R N 0.748 121.209 120.500 -0.066 0.000 2.541 39 R HA 0.390 4.730 4.340 0.000 0.000 0.254 39 R C -0.280 176.005 176.300 -0.024 0.000 1.130 39 R CA -0.538 55.537 56.100 -0.041 0.000 1.152 39 R CB 0.756 31.037 30.300 -0.032 0.000 1.222 39 R HN 0.527 nan 8.270 nan 0.000 0.579 40 T N 3.063 117.608 114.554 -0.016 0.000 2.792 40 T HA -0.040 4.310 4.350 0.000 0.000 0.286 40 T C 0.217 174.905 174.700 -0.020 0.000 0.970 40 T CA 0.437 62.530 62.100 -0.012 0.000 1.187 40 T CB -0.315 68.544 68.868 -0.015 0.000 0.915 40 T HN 0.572 nan 8.240 nan 0.000 0.529 41 N N 1.233 119.922 118.700 -0.019 0.000 2.747 41 N HA -0.134 4.606 4.740 0.000 0.000 0.249 41 N C 0.316 175.806 175.510 -0.034 0.000 1.107 41 N CA 1.198 54.232 53.050 -0.026 0.000 0.707 41 N CB -1.039 37.434 38.487 -0.022 0.000 1.054 41 N HN 0.843 nan 8.380 nan 0.000 0.555 42 G N -1.076 107.701 108.800 -0.039 0.000 2.735 42 G HA2 0.701 4.661 3.960 0.000 0.000 0.301 42 G HA3 0.701 4.661 3.960 0.000 0.000 0.301 42 G C -0.042 174.821 174.900 -0.061 0.000 1.279 42 G CA 0.200 45.273 45.100 -0.045 0.000 1.019 42 G HN 0.235 nan 8.290 nan 0.000 0.497 43 S N -0.475 115.186 115.700 -0.065 0.000 2.745 43 S HA 0.749 5.219 4.470 0.000 0.000 0.292 43 S C -2.776 171.770 174.600 -0.090 0.000 1.133 43 S CA -1.181 56.966 58.200 -0.088 0.000 0.998 43 S CB 1.766 64.921 63.200 -0.076 0.000 1.087 43 S HN 0.324 nan 8.310 nan 0.000 0.551 44 P HA 0.514 nan 4.420 nan 0.000 0.274 44 P C -0.919 176.395 177.300 0.024 0.000 1.246 44 P CA -0.368 62.685 63.100 -0.078 0.000 0.795 44 P CB 0.368 31.937 31.700 -0.218 0.000 1.006 45 R N 1.920 122.479 120.500 0.098 0.000 2.510 45 R HA 0.406 4.746 4.340 0.000 0.000 0.294 45 R C -1.666 174.672 176.300 0.064 0.000 1.056 45 R CA -0.867 55.271 56.100 0.063 0.000 0.918 45 R CB 0.024 30.305 30.300 -0.031 0.000 1.187 45 R HN 0.260 nan 8.270 nan 0.000 0.437 46 L N 5.594 126.836 121.223 0.032 0.000 2.584 46 L HA 0.117 4.457 4.340 0.000 0.000 0.272 46 L C -0.281 176.467 176.870 -0.202 0.000 1.195 46 L CA 0.832 55.543 54.840 -0.216 0.000 0.920 46 L CB 0.163 42.114 42.059 -0.180 0.000 1.173 46 L HN 0.964 nan 8.230 nan 0.000 0.489 47 L N 5.135 126.215 121.223 -0.238 0.000 2.265 47 L HA 0.260 4.600 4.340 0.000 0.000 0.195 47 L C 0.076 176.868 176.870 -0.130 0.000 1.083 47 L CA 0.161 54.862 54.840 -0.232 0.000 0.798 47 L CB 0.156 42.055 42.059 -0.267 0.000 0.989 47 L HN 0.464 nan 8.230 nan 0.000 0.472 48 I N 0.435 120.975 120.570 -0.051 0.000 2.647 48 I HA 0.265 4.435 4.170 0.000 0.000 0.295 48 I C -0.560 175.596 176.117 0.065 0.000 1.078 48 I CA -0.547 60.783 61.300 0.049 0.000 1.048 48 I CB 1.826 39.904 38.000 0.129 0.000 1.239 48 I HN 0.151 nan 8.210 nan 0.000 0.421 49 K N 4.321 124.782 120.400 0.102 0.000 2.316 49 K HA 0.511 4.831 4.320 0.000 0.000 0.251 49 K C -1.248 175.554 176.600 0.338 0.000 0.934 49 K CA -0.560 55.810 56.287 0.138 0.000 0.802 49 K CB 1.600 34.093 32.500 -0.012 0.000 1.171 49 K HN 0.464 nan 8.250 nan 0.000 0.426 50 Y N 1.604 122.152 120.300 0.414 0.000 3.125 50 Y HA -0.341 4.209 4.550 0.000 0.000 0.200 50 Y C 1.046 177.023 175.900 0.129 0.000 1.373 50 Y CA 0.893 59.089 58.100 0.160 0.000 1.180 50 Y CB -2.103 36.444 38.460 0.146 0.000 1.381 50 Y HN 1.091 nan 8.280 nan 0.000 0.501 51 A N -1.013 121.926 122.820 0.199 0.000 4.021 51 A HA -0.376 3.944 4.320 0.000 0.000 0.245 51 A C 1.252 179.029 177.584 0.322 0.000 0.552 51 A CA 2.449 54.687 52.037 0.334 0.000 1.122 51 A CB -1.796 17.481 19.000 0.461 0.000 1.249 51 A HN 1.870 nan 8.150 nan 0.000 0.655 52 S N -1.425 114.426 115.700 0.253 0.000 2.607 52 S HA 0.565 5.035 4.470 0.000 0.000 0.196 52 S C -0.792 173.897 174.600 0.148 0.000 0.911 52 S CA 0.187 58.495 58.200 0.180 0.000 1.133 52 S CB 0.019 63.310 63.200 0.151 0.000 1.612 52 S HN 0.622 nan 8.310 nan 0.000 0.437 53 E N 1.221 121.516 120.200 0.159 0.000 2.272 53 E HA 0.547 4.897 4.350 0.000 0.000 0.269 53 E C -0.799 175.859 176.600 0.096 0.000 0.877 53 E CA -0.776 55.700 56.400 0.125 0.000 0.755 53 E CB 2.119 31.913 29.700 0.156 0.000 1.192 53 E HN 0.400 nan 8.360 nan 0.000 0.422 54 S N 2.232 117.974 115.700 0.070 0.000 2.585 54 S HA 0.283 4.753 4.470 0.000 0.000 0.273 54 S C 0.064 174.685 174.600 0.034 0.000 1.339 54 S CA -0.374 57.857 58.200 0.052 0.000 1.028 54 S CB 0.426 63.654 63.200 0.047 0.000 0.906 54 S HN 0.306 nan 8.310 nan 0.000 0.528 55 I N 2.190 122.769 120.570 0.015 0.000 2.436 55 I HA 0.227 4.398 4.170 0.000 0.000 0.289 55 I C 0.398 176.515 176.117 0.000 0.000 1.010 55 I CA -0.766 60.532 61.300 -0.004 0.000 1.098 55 I CB 1.370 39.347 38.000 -0.038 0.000 1.266 55 I HN 0.702 nan 8.210 nan 0.000 0.434 56 S N 3.465 119.167 115.700 0.004 0.000 2.515 56 S HA 0.440 4.910 4.470 0.000 0.000 0.285 56 S C 1.056 175.656 174.600 0.001 0.000 1.265 56 S CA 0.323 58.527 58.200 0.007 0.000 1.079 56 S CB 0.659 63.863 63.200 0.007 0.000 0.877 56 S HN 1.289 nan 8.310 nan 0.000 0.493 57 G N 2.119 110.924 108.800 0.008 0.000 2.211 57 G HA2 -0.152 3.808 3.960 0.000 0.000 0.201 57 G HA3 -0.152 3.808 3.960 0.000 0.000 0.201 57 G C -0.149 174.754 174.900 0.005 0.000 0.997 57 G CA -0.295 44.808 45.100 0.005 0.000 0.652 57 G HN 0.644 nan 8.290 nan 0.000 0.500 58 I N 2.027 122.602 120.570 0.008 0.000 2.354 58 I HA 0.384 4.555 4.170 0.000 0.000 0.292 58 I C -1.772 174.415 176.117 0.117 0.000 0.989 58 I CA -2.877 58.430 61.300 0.012 0.000 1.188 58 I CB 0.720 38.678 38.000 -0.070 0.000 1.342 58 I HN -0.151 nan 8.210 nan 0.000 0.457 59 P HA -0.011 nan 4.420 nan 0.000 0.268 59 P C 0.750 178.178 177.300 0.214 0.000 1.189 59 P CA 0.231 63.464 63.100 0.221 0.000 0.771 59 P CB 0.428 32.295 31.700 0.279 0.000 0.822 60 S N 1.213 116.979 115.700 0.109 0.000 2.607 60 S HA -0.053 4.417 4.470 0.000 0.000 0.224 60 S C 1.680 176.303 174.600 0.039 0.000 0.969 60 S CA 0.114 58.358 58.200 0.074 0.000 0.927 60 S CB -0.403 62.821 63.200 0.039 0.000 0.772 60 S HN 0.411 nan 8.310 nan 0.000 0.533 61 R N 0.359 120.862 120.500 0.006 0.000 2.096 61 R HA 0.054 4.394 4.340 0.000 0.000 0.235 61 R C -0.465 175.690 176.300 -0.242 0.000 1.127 61 R CA 0.786 56.789 56.100 -0.161 0.000 0.968 61 R CB -0.109 30.020 30.300 -0.285 0.000 0.861 61 R HN 0.403 nan 8.270 nan 0.000 0.440 62 F N 0.734 120.675 119.950 -0.015 0.000 2.427 62 F HA 0.138 4.665 4.527 0.000 0.000 0.352 62 F C 0.401 176.177 175.800 -0.040 0.000 1.100 62 F CA -0.085 57.894 58.000 -0.035 0.000 1.191 62 F CB 1.478 40.462 39.000 -0.026 0.000 1.128 62 F HN -0.027 nan 8.300 nan 0.000 0.533 63 S N 1.288 117.043 115.700 0.092 0.000 2.546 63 S HA 0.887 5.357 4.470 0.000 0.000 0.274 63 S C -0.549 174.057 174.600 0.008 0.000 1.121 63 S CA -0.873 57.355 58.200 0.047 0.000 0.887 63 S CB 1.638 64.847 63.200 0.015 0.000 1.094 63 S HN 0.872 nan 8.310 nan 0.000 0.474 64 G N 0.381 109.208 108.800 0.045 0.000 2.471 64 G HA2 0.780 4.740 3.960 0.000 0.000 0.332 64 G HA3 0.780 4.740 3.960 0.000 0.000 0.332 64 G C -0.647 174.322 174.900 0.115 0.000 1.176 64 G CA -0.535 44.610 45.100 0.075 0.000 0.949 64 G HN 1.765 nan 8.290 nan 0.000 0.488 65 S N -1.507 114.302 115.700 0.182 0.000 2.578 65 S HA 0.842 5.312 4.470 0.000 0.000 0.272 65 S C -0.206 174.501 174.600 0.177 0.000 1.145 65 S CA 0.200 58.489 58.200 0.149 0.000 0.835 65 S CB 1.368 64.615 63.200 0.079 0.000 1.104 65 S HN 2.723 nan 8.310 nan 0.000 0.458 66 G N 0.362 109.199 108.800 0.062 0.000 2.612 66 G HA2 0.436 4.396 3.960 0.000 0.000 0.686 66 G HA3 0.436 4.396 3.960 0.000 0.000 0.686 66 G C -0.463 174.289 174.900 -0.247 0.000 1.274 66 G CA 0.144 45.178 45.100 -0.109 0.000 0.849 66 G HN 2.515 nan 8.290 nan 0.000 0.595 67 S N -0.718 114.679 115.700 -0.505 0.000 2.567 67 S HA 0.975 5.445 4.470 0.000 0.000 0.270 67 S C 1.061 175.362 174.600 -0.498 0.000 1.152 67 S CA 0.745 58.681 58.200 -0.440 0.000 0.835 67 S CB 1.407 64.541 63.200 -0.108 0.000 1.115 67 S HN 3.154 nan 8.310 nan 0.000 0.459 68 G N 1.684 110.343 108.800 -0.235 0.000 4.163 68 G HA2 -0.344 3.616 3.960 0.000 0.000 0.300 68 G HA3 -0.344 3.616 3.960 0.000 0.000 0.300 68 G C 0.920 175.798 174.900 -0.037 0.000 1.488 68 G CA 1.403 46.448 45.100 -0.093 0.000 1.052 68 G HN 2.152 nan 8.290 nan 0.000 0.687 69 T N -2.360 112.108 114.554 -0.144 0.000 2.964 69 T HA 0.431 4.781 4.350 0.000 0.000 0.249 69 T C 0.027 174.720 174.700 -0.012 0.000 1.000 69 T CA 1.102 63.218 62.100 0.026 0.000 0.992 69 T CB 0.756 69.640 68.868 0.026 0.000 1.087 69 T HN 0.413 nan 8.240 nan 0.000 0.489 70 D N 1.328 121.553 120.400 -0.291 0.000 2.381 70 D HA 0.620 5.260 4.640 0.000 0.000 0.235 70 D C -1.256 174.817 176.300 -0.379 0.000 1.068 70 D CA -0.438 53.465 54.000 -0.162 0.000 0.832 70 D CB 0.961 41.717 40.800 -0.073 0.000 1.101 70 D HN 0.217 nan 8.370 nan 0.000 0.515 71 F N 0.248 120.274 119.950 0.127 0.000 2.579 71 F HA 0.619 5.146 4.527 0.000 0.000 0.324 71 F C 0.574 176.587 175.800 0.355 0.000 1.058 71 F CA -0.761 57.372 58.000 0.221 0.000 0.944 71 F CB 2.044 41.175 39.000 0.218 0.000 1.245 71 F HN -0.094 nan 8.300 nan 0.000 0.477 72 T N 2.987 117.855 114.554 0.524 0.000 3.031 72 T HA 0.422 4.772 4.350 0.000 0.000 0.305 72 T C -1.172 173.550 174.700 0.037 0.000 0.985 72 T CA -0.443 61.851 62.100 0.324 0.000 1.008 72 T CB 1.353 70.308 68.868 0.145 0.000 1.005 72 T HN 0.463 nan 8.240 nan 0.000 0.444 73 L N 2.500 123.428 121.223 -0.491 0.000 2.375 73 L HA 0.826 5.166 4.340 0.000 0.000 0.271 73 L C -0.130 176.606 176.870 -0.223 0.000 1.107 73 L CA 0.488 54.776 54.840 -0.921 0.000 0.806 73 L CB 1.422 42.293 42.059 -1.981 0.000 1.146 73 L HN 0.632 nan 8.230 nan 0.000 0.447 74 S N 4.170 119.791 115.700 -0.131 0.000 2.546 74 S HA 0.682 5.152 4.470 0.000 0.000 0.272 74 S C -1.011 173.530 174.600 -0.098 0.000 1.140 74 S CA -0.551 57.610 58.200 -0.065 0.000 0.920 74 S CB 0.948 64.100 63.200 -0.082 0.000 1.083 74 S HN 0.528 nan 8.310 nan 0.000 0.476 75 I N 3.690 124.162 120.570 -0.163 0.000 2.382 75 I HA 0.340 4.510 4.170 0.000 0.000 0.286 75 I C -0.425 175.534 176.117 -0.263 0.000 1.002 75 I CA -0.691 60.403 61.300 -0.343 0.000 1.135 75 I CB 1.669 39.449 38.000 -0.367 0.000 1.288 75 I HN 0.488 nan 8.210 nan 0.000 0.448 76 N N 4.663 123.214 118.700 -0.247 0.000 2.469 76 N HA 0.191 4.931 4.740 0.000 0.000 0.239 76 N C -0.282 175.130 175.510 -0.162 0.000 1.053 76 N CA 0.473 53.422 53.050 -0.168 0.000 0.937 76 N CB 0.456 38.868 38.487 -0.125 0.000 1.163 76 N HN 0.604 nan 8.380 nan 0.000 0.509 77 S N 1.991 117.606 115.700 -0.143 0.000 3.880 77 S HA -0.128 4.342 4.470 0.000 0.000 0.658 77 S C -0.240 174.282 174.600 -0.129 0.000 0.597 77 S CA -0.140 57.991 58.200 -0.116 0.000 1.420 77 S CB -1.683 61.461 63.200 -0.093 0.000 0.821 77 S HN 0.290 nan 8.310 nan 0.000 0.914 78 V N 4.136 123.977 119.914 -0.121 0.000 3.287 78 V HA 0.499 4.619 4.120 0.000 0.000 0.306 78 V C 0.729 176.786 176.094 -0.062 0.000 1.103 78 V CA 1.106 63.346 62.300 -0.099 0.000 1.159 78 V CB 0.786 32.563 31.823 -0.077 0.000 1.036 78 V HN 0.962 nan 8.190 nan 0.000 0.487 79 E N -0.043 120.141 120.200 -0.027 0.000 2.400 79 E HA 0.333 4.683 4.350 0.000 0.000 0.285 79 E C 0.199 176.808 176.600 0.015 0.000 1.005 79 E CA -0.218 56.174 56.400 -0.013 0.000 0.816 79 E CB 1.120 30.811 29.700 -0.016 0.000 1.220 79 E HN 0.259 nan 8.360 nan 0.000 0.426 80 S N 1.590 117.290 115.700 0.000 0.000 2.502 80 S HA -0.443 4.027 4.470 0.000 0.000 0.288 80 S C 1.602 176.221 174.600 0.031 0.000 1.186 80 S CA 2.614 60.815 58.200 0.003 0.000 1.182 80 S CB -0.826 62.365 63.200 -0.015 0.000 1.135 80 S HN 0.854 nan 8.310 nan 0.000 0.442 81 E N 1.485 121.710 120.200 0.043 0.000 2.160 81 E HA -0.187 4.163 4.350 0.000 0.000 0.195 81 E C 0.910 177.584 176.600 0.124 0.000 0.991 81 E CA 1.529 57.969 56.400 0.068 0.000 0.810 81 E CB -0.375 29.368 29.700 0.072 0.000 0.742 81 E HN 0.411 nan 8.360 nan 0.000 0.466 82 D N 0.741 121.238 120.400 0.162 0.000 2.371 82 D HA 0.032 4.672 4.640 0.000 0.000 0.234 82 D C 0.169 176.655 176.300 0.309 0.000 1.049 82 D CA 0.430 54.601 54.000 0.286 0.000 0.907 82 D CB -0.083 40.862 40.800 0.243 0.000 0.891 82 D HN 0.351 nan 8.370 nan 0.000 0.531 83 I N 1.069 121.751 120.570 0.187 0.000 2.436 83 I HA 0.280 4.450 4.170 0.000 0.000 0.289 83 I C 0.728 176.931 176.117 0.144 0.000 1.083 83 I CA -0.120 61.284 61.300 0.173 0.000 1.372 83 I CB 0.754 38.802 38.000 0.081 0.000 1.408 83 I HN -0.098 nan 8.210 nan 0.000 0.516 84 A N 6.312 129.243 122.820 0.184 0.000 4.928 84 A HA 0.493 4.813 4.320 0.000 0.000 0.242 84 A C -1.362 176.221 177.584 -0.001 0.000 0.976 84 A CA -0.710 51.334 52.037 0.012 0.000 0.612 84 A CB 1.083 19.980 19.000 -0.172 0.000 1.867 84 A HN 0.637 nan 8.150 nan 0.000 0.907 85 N N -0.879 117.692 118.700 -0.215 0.000 2.258 85 N HA 0.627 5.367 4.740 0.000 0.000 0.299 85 N C -2.263 172.961 175.510 -0.476 0.000 1.047 85 N CA -0.177 52.767 53.050 -0.177 0.000 0.814 85 N CB 1.742 40.203 38.487 -0.042 0.000 1.413 85 N HN 0.459 nan 8.380 nan 0.000 0.478 86 Y N 1.951 122.127 120.300 -0.207 0.000 2.326 86 Y HA 0.385 4.935 4.550 0.000 0.000 0.331 86 Y C -0.933 174.900 175.900 -0.111 0.000 0.962 86 Y CA -0.599 57.424 58.100 -0.129 0.000 1.167 86 Y CB 0.696 38.898 38.460 -0.429 0.000 1.148 86 Y HN 0.422 nan 8.280 nan 0.000 0.463 87 Y N 1.688 122.134 120.300 0.244 0.000 2.468 87 Y HA 0.641 5.191 4.550 0.000 0.000 0.342 87 Y C 0.231 176.257 175.900 0.209 0.000 1.021 87 Y CA -1.602 56.621 58.100 0.206 0.000 1.079 87 Y CB 1.361 39.893 38.460 0.119 0.000 1.226 87 Y HN 0.679 nan 8.280 nan 0.000 0.460 88 c N 1.268 119.924 118.600 0.094 0.000 2.470 88 c HA 0.857 5.427 4.570 0.000 0.000 0.341 88 c C -0.815 173.197 174.090 -0.129 0.000 1.190 88 c CA -0.737 55.371 56.329 -0.370 0.000 1.904 88 c CB 1.581 43.432 42.510 -1.097 0.000 2.354 88 c HN 0.864 nan 8.230 nan 0.000 0.509 89 Q N 1.705 121.343 119.800 -0.271 0.000 2.281 89 Q HA 0.410 4.750 4.340 0.000 0.000 0.263 89 Q C -1.464 174.237 176.000 -0.499 0.000 0.989 89 Q CA 0.031 55.613 55.803 -0.368 0.000 0.852 89 Q CB 2.303 30.824 28.738 -0.361 0.000 1.337 89 Q HN 1.022 nan 8.270 nan 0.000 0.418 90 Q N 1.086 120.570 119.800 -0.526 0.000 2.193 90 Q HA 0.688 5.028 4.340 0.000 0.000 0.246 90 Q C -0.497 175.164 176.000 -0.563 0.000 0.959 90 Q CA -0.333 55.142 55.803 -0.546 0.000 0.904 90 Q CB 1.668 30.161 28.738 -0.409 0.000 1.238 90 Q HN 0.527 nan 8.270 nan 0.000 0.469 91 S N -0.455 114.914 115.700 -0.551 0.000 2.686 91 S HA 0.228 4.698 4.470 0.000 0.000 0.223 91 S C -0.424 174.049 174.600 -0.211 0.000 0.885 91 S CA -0.349 57.452 58.200 -0.664 0.000 1.115 91 S CB -0.555 62.019 63.200 -1.043 0.000 1.459 91 S HN 0.726 nan 8.310 nan 0.000 0.444 92 N N 2.042 120.678 118.700 -0.105 0.000 2.499 92 N HA 0.251 4.991 4.740 0.000 0.000 0.182 92 N C 0.215 175.775 175.510 0.084 0.000 1.034 92 N CA 0.458 53.506 53.050 -0.003 0.000 0.882 92 N CB 0.421 38.893 38.487 -0.025 0.000 1.125 92 N HN 0.456 nan 8.380 nan 0.000 0.436 93 R N -0.989 119.567 120.500 0.094 0.000 2.686 93 R HA 0.244 4.584 4.340 0.000 0.000 0.283 93 R C -1.659 174.764 176.300 0.204 0.000 0.978 93 R CA -0.822 55.368 56.100 0.150 0.000 0.897 93 R CB 1.387 31.745 30.300 0.096 0.000 1.192 93 R HN 0.132 nan 8.270 nan 0.000 0.457 94 W N 5.615 126.963 121.300 0.081 0.000 2.218 94 W HA 0.254 4.914 4.660 0.000 0.000 0.326 94 W C -1.762 174.762 176.519 0.007 0.000 1.276 94 W CA -0.804 56.560 57.345 0.033 0.000 1.210 94 W CB 0.699 30.143 29.460 -0.025 0.000 1.143 94 W HN 0.394 nan 8.180 nan 0.000 0.563 95 P HA 0.273 nan 4.420 nan 0.000 0.281 95 P C -0.705 176.256 177.300 -0.565 0.000 1.264 95 P CA -0.388 61.779 63.100 -1.555 0.000 0.824 95 P CB 0.908 31.438 31.700 -1.949 0.000 1.092 96 F N 0.256 119.818 119.950 -0.647 0.000 2.539 96 F HA 0.175 4.702 4.527 0.000 0.000 0.340 96 F C 1.357 176.860 175.800 -0.494 0.000 1.185 96 F CA 0.264 57.985 58.000 -0.465 0.000 1.333 96 F CB 0.557 39.302 39.000 -0.425 0.000 1.152 96 F HN 0.331 nan 8.300 nan 0.000 0.602 97 T N -1.007 113.350 114.554 -0.328 0.000 2.883 97 T HA 0.610 4.960 4.350 0.000 0.000 0.301 97 T C -1.066 173.319 174.700 -0.526 0.000 1.158 97 T CA -0.899 60.996 62.100 -0.341 0.000 1.007 97 T CB 1.873 70.630 68.868 -0.185 0.000 1.186 97 T HN 0.258 nan 8.240 nan 0.000 0.499 98 F N -0.055 119.844 119.950 -0.084 0.000 2.557 98 F HA 0.794 5.321 4.527 0.000 0.000 0.336 98 F C 1.161 176.943 175.800 -0.031 0.000 1.058 98 F CA -0.508 57.452 58.000 -0.066 0.000 0.988 98 F CB 1.559 40.517 39.000 -0.070 0.000 1.275 98 F HN 1.015 nan 8.300 nan 0.000 0.488 99 G N -0.594 108.355 108.800 0.248 0.000 2.511 99 G HA2 0.397 4.357 3.960 0.000 0.000 0.316 99 G HA3 0.397 4.357 3.960 0.000 0.000 0.316 99 G C 0.341 175.364 174.900 0.206 0.000 1.210 99 G CA -0.240 44.946 45.100 0.142 0.000 0.969 99 G HN 0.676 nan 8.290 nan 0.000 0.492 100 S N -1.251 114.522 115.700 0.122 0.000 2.515 100 S HA 0.380 4.850 4.470 0.000 0.000 0.231 100 S C 1.288 175.915 174.600 0.045 0.000 0.987 100 S CA 0.598 58.863 58.200 0.108 0.000 0.936 100 S CB -0.557 62.684 63.200 0.068 0.000 0.766 100 S HN 2.349 nan 8.310 nan 0.000 0.528 101 G N -0.448 108.301 108.800 -0.085 0.000 2.663 101 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 101 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 101 G C -0.727 174.066 174.900 -0.179 0.000 1.246 101 G CA -0.578 44.218 45.100 -0.507 0.000 0.795 101 G HN 0.565 nan 8.290 nan 0.000 0.627 102 T N 1.016 115.494 114.554 -0.127 0.000 3.143 102 T HA 0.499 4.849 4.350 0.000 0.000 0.312 102 T C -0.168 174.652 174.700 0.199 0.000 0.986 102 T CA -0.641 61.531 62.100 0.121 0.000 1.024 102 T CB 1.699 70.766 68.868 0.331 0.000 1.030 102 T HN 0.786 nan 8.240 nan 0.000 0.448 103 K N 2.983 123.478 120.400 0.158 0.000 2.297 103 K HA 0.534 4.854 4.320 0.000 0.000 0.286 103 K C -0.768 175.981 176.600 0.248 0.000 1.053 103 K CA -0.808 55.590 56.287 0.184 0.000 0.940 103 K CB 0.335 32.905 32.500 0.117 0.000 1.019 103 K HN 0.428 nan 8.250 nan 0.000 0.475 104 L N 3.904 125.322 121.223 0.324 0.000 2.282 104 L HA 0.432 4.772 4.340 0.000 0.000 0.288 104 L C -1.036 175.947 176.870 0.188 0.000 1.033 104 L CA 0.285 55.291 54.840 0.276 0.000 0.807 104 L CB 1.085 43.382 42.059 0.397 0.000 1.209 104 L HN 0.771 nan 8.230 nan 0.000 0.423 105 E N 5.389 125.669 120.200 0.132 0.000 2.222 105 E HA 0.511 4.861 4.350 0.000 0.000 0.267 105 E C -0.935 175.725 176.600 0.099 0.000 0.884 105 E CA -0.632 55.850 56.400 0.136 0.000 0.764 105 E CB 2.352 32.151 29.700 0.165 0.000 1.169 105 E HN 0.552 nan 8.360 nan 0.000 0.413 106 I N 1.583 122.207 120.570 0.091 0.000 2.783 106 I HA 0.299 4.469 4.170 0.000 0.000 0.312 106 I C 0.112 176.243 176.117 0.024 0.000 0.988 106 I CA -0.781 60.537 61.300 0.030 0.000 1.182 106 I CB 1.085 39.078 38.000 -0.011 0.000 1.368 106 I HN 0.247 nan 8.210 nan 0.000 0.511 107 K N 4.247 124.624 120.400 -0.039 0.000 2.540 107 K HA 0.298 4.618 4.320 0.000 0.000 0.218 107 K C -0.610 175.865 176.600 -0.208 0.000 1.017 107 K CA -0.586 55.657 56.287 -0.074 0.000 1.029 107 K CB 1.009 33.528 32.500 0.033 0.000 1.348 107 K HN 0.538 nan 8.250 nan 0.000 0.508 108 R N 0.205 120.416 120.500 -0.481 0.000 2.652 108 R HA 0.557 4.897 4.340 0.000 0.000 0.271 108 R C 0.021 176.139 176.300 -0.303 0.000 1.129 108 R CA -0.648 55.224 56.100 -0.380 0.000 1.200 108 R CB 0.390 30.434 30.300 -0.428 0.000 1.146 108 R HN 0.236 nan 8.270 nan 0.000 0.581 109 A N 0.790 123.536 122.820 -0.124 0.000 2.366 109 A HA 0.122 4.442 4.320 0.000 0.000 0.249 109 A C -0.314 177.331 177.584 0.102 0.000 1.084 109 A CA -0.559 51.480 52.037 0.003 0.000 0.794 109 A CB 0.062 19.070 19.000 0.014 0.000 1.034 109 A HN 0.820 nan 8.150 nan 0.000 0.491 110 D N -0.007 120.510 120.400 0.195 0.000 2.443 110 D HA 0.348 4.988 4.640 0.000 0.000 0.234 110 D C 0.080 176.509 176.300 0.216 0.000 1.172 110 D CA 1.745 55.918 54.000 0.288 0.000 0.878 110 D CB 0.683 41.614 40.800 0.218 0.000 1.204 110 D HN 0.746 nan 8.370 nan 0.000 0.453 111 A N 0.796 123.762 122.820 0.244 0.000 2.465 111 A HA 0.582 4.902 4.320 0.000 0.000 0.292 111 A C -0.570 177.021 177.584 0.013 0.000 1.041 111 A CA -0.612 51.510 52.037 0.141 0.000 0.718 111 A CB 1.485 20.587 19.000 0.171 0.000 1.266 111 A HN 0.545 nan 8.150 nan 0.000 0.403 112 A N 3.690 126.482 122.820 -0.046 0.000 2.351 112 A HA 0.790 5.110 4.320 0.000 0.000 0.257 112 A C -2.258 175.272 177.584 -0.089 0.000 1.087 112 A CA -1.388 50.538 52.037 -0.185 0.000 0.798 112 A CB -0.167 18.793 19.000 -0.067 0.000 1.033 112 A HN 0.604 nan 8.150 nan 0.000 0.488 113 P HA 0.171 nan 4.420 nan 0.000 0.279 113 P C -0.399 176.944 177.300 0.072 0.000 1.239 113 P CA 0.035 63.183 63.100 0.080 0.000 0.789 113 P CB 0.825 32.528 31.700 0.006 0.000 0.933 114 T N 2.494 117.121 114.554 0.120 0.000 2.729 114 T HA 0.267 4.617 4.350 0.000 0.000 0.296 114 T C 0.091 174.856 174.700 0.109 0.000 0.928 114 T CA -0.154 62.001 62.100 0.091 0.000 1.045 114 T CB -0.005 68.920 68.868 0.095 0.000 0.902 114 T HN 0.084 nan 8.240 nan 0.000 0.500 115 V N 4.223 124.173 119.914 0.060 0.000 2.532 115 V HA 0.646 4.766 4.120 0.000 0.000 0.295 115 V C -0.035 176.065 176.094 0.009 0.000 1.041 115 V CA -0.632 61.694 62.300 0.044 0.000 0.926 115 V CB 1.924 33.737 31.823 -0.017 0.000 0.992 115 V HN 0.954 nan 8.190 nan 0.000 0.457 116 S N 4.660 120.361 115.700 0.001 0.000 2.575 116 S HA 0.674 5.144 4.470 0.000 0.000 0.278 116 S C -0.762 173.578 174.600 -0.433 0.000 1.139 116 S CA -0.413 57.674 58.200 -0.189 0.000 0.954 116 S CB 1.927 65.145 63.200 0.030 0.000 1.054 116 S HN 0.708 nan 8.310 nan 0.000 0.483 117 I N 2.449 122.599 120.570 -0.701 0.000 2.530 117 I HA 0.738 4.908 4.170 0.000 0.000 0.297 117 I C -1.977 173.517 176.117 -1.038 0.000 1.011 117 I CA -1.108 59.832 61.300 -0.600 0.000 1.107 117 I CB 1.009 38.877 38.000 -0.219 0.000 1.285 117 I HN 0.603 nan 8.210 nan 0.000 0.436 118 F N 6.532 126.318 119.950 -0.274 0.000 2.539 118 F HA 0.555 5.082 4.527 0.000 0.000 0.318 118 F C -2.406 173.131 175.800 -0.439 0.000 1.135 118 F CA -2.344 55.437 58.000 -0.366 0.000 0.915 118 F CB 1.328 40.136 39.000 -0.320 0.000 1.176 118 F HN 0.237 nan 8.300 nan 0.000 0.440 119 P HA 0.169 nan 4.420 nan 0.000 0.275 119 P C -2.403 174.768 177.300 -0.214 0.000 1.228 119 P CA -1.057 61.744 63.100 -0.497 0.000 0.786 119 P CB 0.062 31.421 31.700 -0.568 0.000 0.927 120 P HA -0.030 nan 4.420 nan 0.000 0.267 120 P C -0.291 176.922 177.300 -0.144 0.000 1.200 120 P CA 0.222 63.177 63.100 -0.242 0.000 0.772 120 P CB 0.298 31.744 31.700 -0.422 0.000 0.855 121 S N 0.313 115.948 115.700 -0.108 0.000 2.584 121 S HA 0.122 4.592 4.470 0.000 0.000 0.273 121 S C 1.540 176.115 174.600 -0.042 0.000 1.311 121 S CA -0.002 58.160 58.200 -0.063 0.000 1.034 121 S CB 0.460 63.624 63.200 -0.058 0.000 0.939 121 S HN 0.520 nan 8.310 nan 0.000 0.513 122 S N 1.794 117.486 115.700 -0.013 0.000 2.400 122 S HA -0.214 4.256 4.470 0.000 0.000 0.232 122 S C 1.268 175.866 174.600 -0.003 0.000 1.025 122 S CA 1.384 59.588 58.200 0.006 0.000 0.993 122 S CB -0.780 62.430 63.200 0.017 0.000 0.808 122 S HN 0.818 nan 8.310 nan 0.000 0.478 123 E N 1.586 121.777 120.200 -0.014 0.000 2.077 123 E HA -0.145 4.205 4.350 0.000 0.000 0.193 123 E C 2.242 178.829 176.600 -0.020 0.000 0.989 123 E CA 1.441 57.832 56.400 -0.015 0.000 0.800 123 E CB -0.409 29.279 29.700 -0.020 0.000 0.746 123 E HN 0.813 nan 8.360 nan 0.000 0.452 124 Q N 0.435 120.214 119.800 -0.035 0.000 2.046 124 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 124 Q C 2.110 178.090 176.000 -0.034 0.000 0.975 124 Q CA 1.038 56.815 55.803 -0.043 0.000 0.836 124 Q CB -0.113 28.583 28.738 -0.070 0.000 0.896 124 Q HN 0.286 nan 8.270 nan 0.000 0.428 125 L N 0.393 121.598 121.223 -0.030 0.000 2.129 125 L HA -0.193 4.147 4.340 0.000 0.000 0.212 125 L C 2.160 179.039 176.870 0.015 0.000 1.087 125 L CA 1.461 56.301 54.840 0.000 0.000 0.757 125 L CB -0.538 41.542 42.059 0.034 0.000 0.896 125 L HN 0.247 nan 8.230 nan 0.000 0.434 126 T N -0.886 113.673 114.554 0.008 0.000 3.139 126 T HA -0.054 4.296 4.350 0.000 0.000 0.267 126 T C 0.919 175.622 174.700 0.006 0.000 1.164 126 T CA 1.092 63.198 62.100 0.010 0.000 1.075 126 T CB -0.339 68.532 68.868 0.006 0.000 0.904 126 T HN 0.482 nan 8.240 nan 0.000 0.540 127 S N -0.663 115.038 115.700 0.002 0.000 2.539 127 S HA 0.516 4.986 4.470 0.000 0.000 0.185 127 S C 1.214 175.814 174.600 -0.000 0.000 1.181 127 S CA -0.245 57.954 58.200 -0.001 0.000 1.216 127 S CB 0.303 63.499 63.200 -0.007 0.000 1.476 127 S HN 0.388 nan 8.310 nan 0.000 0.395 128 G N 0.596 109.401 108.800 0.009 0.000 2.216 128 G HA2 -0.222 3.738 3.960 0.000 0.000 0.269 128 G HA3 -0.222 3.738 3.960 0.000 0.000 0.269 128 G C 0.654 175.557 174.900 0.004 0.000 0.981 128 G CA 0.352 45.460 45.100 0.013 0.000 0.658 128 G HN 1.329 nan 8.290 nan 0.000 0.539 129 G N -1.391 107.401 108.800 -0.014 0.000 2.502 129 G HA2 0.780 4.740 3.960 0.000 0.000 0.305 129 G HA3 0.780 4.740 3.960 0.000 0.000 0.305 129 G C -0.088 174.768 174.900 -0.073 0.000 1.190 129 G CA 0.038 45.114 45.100 -0.040 0.000 0.933 129 G HN 1.733 nan 8.290 nan 0.000 0.503 130 A N 0.169 122.911 122.820 -0.129 0.000 2.517 130 A HA 0.558 4.878 4.320 0.000 0.000 0.300 130 A C -0.415 176.997 177.584 -0.287 0.000 1.225 130 A CA -0.430 51.446 52.037 -0.269 0.000 0.883 130 A CB 0.338 19.179 19.000 -0.266 0.000 1.459 130 A HN 0.761 nan 8.150 nan 0.000 0.437 131 S N 1.032 116.575 115.700 -0.261 0.000 2.448 131 S HA 0.489 4.959 4.470 0.000 0.000 0.320 131 S C -0.059 174.407 174.600 -0.222 0.000 1.071 131 S CA -0.465 57.605 58.200 -0.217 0.000 1.113 131 S CB 1.369 64.482 63.200 -0.144 0.000 0.972 131 S HN 0.686 nan 8.310 nan 0.000 0.465 132 V N 4.835 124.613 119.914 -0.227 0.000 2.320 132 V HA 0.250 4.370 4.120 0.000 0.000 0.265 132 V C 0.144 176.268 176.094 0.050 0.000 1.048 132 V CA -0.529 61.713 62.300 -0.097 0.000 0.865 132 V CB 0.741 32.523 31.823 -0.067 0.000 1.043 132 V HN 0.639 nan 8.190 nan 0.000 0.474 133 V N 4.341 124.291 119.914 0.060 0.000 2.607 133 V HA 0.370 4.490 4.120 0.000 0.000 0.289 133 V C 0.138 176.311 176.094 0.133 0.000 1.053 133 V CA -0.231 62.102 62.300 0.056 0.000 0.996 133 V CB 1.599 33.318 31.823 -0.174 0.000 0.995 133 V HN 0.960 nan 8.190 nan 0.000 0.476 134 c N 6.337 125.008 118.600 0.119 0.000 2.535 134 c HA 0.715 5.285 4.570 0.000 0.000 0.319 134 c C -1.089 173.081 174.090 0.134 0.000 1.171 134 c CA -0.738 55.624 56.329 0.055 0.000 1.394 134 c CB 0.425 42.962 42.510 0.045 0.000 1.990 134 c HN 0.655 nan 8.230 nan 0.000 0.466 135 F N 6.089 126.159 119.950 0.200 0.000 2.469 135 F HA 0.614 5.141 4.527 0.000 0.000 0.332 135 F C 0.058 175.924 175.800 0.110 0.000 1.103 135 F CA -1.429 56.664 58.000 0.154 0.000 0.979 135 F CB 1.433 40.554 39.000 0.202 0.000 1.137 135 F HN 0.215 nan 8.300 nan 0.000 0.463 136 L N 3.878 125.297 121.223 0.327 0.000 2.435 136 L HA 0.317 4.657 4.340 0.000 0.000 0.253 136 L C -0.311 176.796 176.870 0.395 0.000 1.087 136 L CA -0.176 54.842 54.840 0.297 0.000 0.950 136 L CB -0.127 42.081 42.059 0.249 0.000 1.304 136 L HN 0.616 nan 8.230 nan 0.000 0.453 137 N N 2.601 121.465 118.700 0.273 0.000 2.524 137 N HA 0.219 4.959 4.740 0.000 0.000 0.283 137 N C 0.077 175.671 175.510 0.139 0.000 1.142 137 N CA -0.619 52.522 53.050 0.152 0.000 0.984 137 N CB 0.625 39.163 38.487 0.086 0.000 1.155 137 N HN 0.332 nan 8.380 nan 0.000 0.467 138 N N 1.390 120.088 118.700 -0.003 0.000 2.669 138 N HA -0.204 4.536 4.740 0.000 0.000 0.266 138 N C -1.251 174.305 175.510 0.076 0.000 1.024 138 N CA 1.010 54.048 53.050 -0.020 0.000 0.766 138 N CB -1.099 37.394 38.487 0.010 0.000 0.898 138 N HN 0.387 nan 8.380 nan 0.000 0.548 139 F N -0.984 119.045 119.950 0.132 0.000 2.631 139 F HA 0.859 5.386 4.527 0.000 0.000 0.350 139 F C -0.438 175.544 175.800 0.303 0.000 1.080 139 F CA -1.462 56.593 58.000 0.092 0.000 1.026 139 F CB 1.126 40.088 39.000 -0.063 0.000 1.347 139 F HN 0.047 nan 8.300 nan 0.000 0.501 140 Y N 0.916 121.522 120.300 0.510 0.000 2.452 140 Y HA 0.355 4.905 4.550 0.000 0.000 0.323 140 Y C -2.985 173.165 175.900 0.417 0.000 1.244 140 Y CA -1.945 56.416 58.100 0.435 0.000 1.158 140 Y CB 1.544 40.166 38.460 0.270 0.000 1.332 140 Y HN 0.583 nan 8.280 nan 0.000 0.456 141 P HA 0.000 nan 4.420 nan 0.000 0.273 141 P C -0.251 176.878 177.300 -0.286 0.000 1.258 141 P CA 0.270 62.866 63.100 -0.840 0.000 0.802 141 P CB 0.822 32.206 31.700 -0.526 0.000 1.040 142 K N -0.944 119.062 120.400 -0.657 0.000 2.366 142 K HA 0.028 4.348 4.320 0.000 0.000 0.198 142 K C 0.099 176.725 176.600 0.043 0.000 1.044 142 K CA 0.570 56.591 56.287 -0.443 0.000 0.973 142 K CB -0.335 31.482 32.500 -1.138 0.000 0.767 142 K HN 0.246 nan 8.250 nan 0.000 0.475 143 D N 1.877 122.195 120.400 -0.137 0.000 2.401 143 D HA 0.197 4.837 4.640 0.000 0.000 0.254 143 D C -0.394 175.792 176.300 -0.189 0.000 1.192 143 D CA 0.551 54.469 54.000 -0.137 0.000 0.885 143 D CB 1.006 41.686 40.800 -0.201 0.000 1.147 143 D HN 0.256 nan 8.370 nan 0.000 0.478 144 I N 1.826 122.349 120.570 -0.080 0.000 2.800 144 I HA 0.150 4.320 4.170 0.000 0.000 0.294 144 I C -1.763 174.366 176.117 0.020 0.000 1.538 144 I CA -0.706 60.507 61.300 -0.144 0.000 1.010 144 I CB 2.052 39.814 38.000 -0.397 0.000 1.381 144 I HN 0.128 nan 8.210 nan 0.000 0.462 145 N N 4.794 123.484 118.700 -0.016 0.000 2.269 145 N HA 0.540 5.280 4.740 0.000 0.000 0.304 145 N C -1.626 173.894 175.510 0.016 0.000 1.072 145 N CA -0.372 52.703 53.050 0.042 0.000 0.802 145 N CB 3.118 41.617 38.487 0.019 0.000 1.348 145 N HN 0.296 nan 8.380 nan 0.000 0.484 146 V N 1.834 121.780 119.914 0.052 0.000 2.487 146 V HA 0.427 4.547 4.120 0.000 0.000 0.298 146 V C -0.620 175.491 176.094 0.029 0.000 1.028 146 V CA -0.547 61.753 62.300 0.001 0.000 0.860 146 V CB 1.497 33.331 31.823 0.019 0.000 0.991 146 V HN 0.581 nan 8.190 nan 0.000 0.427 147 K N 5.384 125.744 120.400 -0.067 0.000 2.318 147 K HA 0.523 4.843 4.320 0.000 0.000 0.249 147 K C -1.858 174.669 176.600 -0.121 0.000 0.942 147 K CA -0.654 55.632 56.287 -0.000 0.000 0.808 147 K CB 1.820 34.319 32.500 -0.003 0.000 1.189 147 K HN 0.669 nan 8.250 nan 0.000 0.428 148 W N 1.969 123.282 121.300 0.023 0.000 2.706 148 W HA 0.456 5.116 4.660 0.000 0.000 0.346 148 W C -0.589 175.930 176.519 -0.000 0.000 1.071 148 W CA -0.551 56.810 57.345 0.026 0.000 1.206 148 W CB 1.772 31.258 29.460 0.042 0.000 1.413 148 W HN 0.337 nan 8.180 nan 0.000 0.542 149 K N 3.514 124.053 120.400 0.232 0.000 2.705 149 K HA 0.357 4.677 4.320 0.000 0.000 0.238 149 K C -1.061 175.548 176.600 0.016 0.000 0.996 149 K CA -0.476 55.861 56.287 0.084 0.000 1.007 149 K CB 1.161 33.670 32.500 0.014 0.000 1.206 149 K HN 0.359 nan 8.250 nan 0.000 0.488 150 I N 3.722 124.246 120.570 -0.077 0.000 2.294 150 I HA 0.053 4.224 4.170 0.000 0.000 0.295 150 I C -0.442 175.505 176.117 -0.284 0.000 1.098 150 I CA 0.027 61.118 61.300 -0.349 0.000 1.277 150 I CB 0.292 37.971 38.000 -0.535 0.000 1.434 150 I HN 0.642 nan 8.210 nan 0.000 0.498 151 D N 5.821 126.081 120.400 -0.234 0.000 3.241 151 D HA -0.142 4.498 4.640 0.000 0.000 0.248 151 D C 1.116 177.375 176.300 -0.069 0.000 1.093 151 D CA 1.091 55.019 54.000 -0.120 0.000 0.940 151 D CB -0.675 40.105 40.800 -0.034 0.000 0.980 151 D HN 1.045 nan 8.370 nan 0.000 0.421 152 G N 0.236 108.999 108.800 -0.062 0.000 2.494 152 G HA2 -0.396 3.564 3.960 0.000 0.000 0.252 152 G HA3 -0.396 3.564 3.960 0.000 0.000 0.252 152 G C 0.551 175.435 174.900 -0.027 0.000 1.025 152 G CA 1.092 46.169 45.100 -0.038 0.000 0.638 152 G HN 0.671 nan 8.290 nan 0.000 0.544 153 S N 0.573 116.254 115.700 -0.030 0.000 2.489 153 S HA 0.509 4.979 4.470 0.000 0.000 0.291 153 S C 0.081 174.676 174.600 -0.009 0.000 1.151 153 S CA -0.485 57.706 58.200 -0.016 0.000 1.082 153 S CB 2.026 65.219 63.200 -0.012 0.000 1.019 153 S HN 0.527 nan 8.310 nan 0.000 0.492 154 E N 1.214 121.422 120.200 0.013 0.000 2.415 154 E HA 0.158 4.508 4.350 0.000 0.000 0.262 154 E C -0.108 176.520 176.600 0.046 0.000 1.038 154 E CA -0.033 56.393 56.400 0.043 0.000 0.921 154 E CB 0.490 30.215 29.700 0.041 0.000 0.950 154 E HN 0.309 nan 8.360 nan 0.000 0.438 155 R N 1.703 122.260 120.500 0.095 0.000 2.744 155 R HA 0.211 4.551 4.340 0.000 0.000 0.279 155 R C -0.863 175.492 176.300 0.091 0.000 0.977 155 R CA -0.164 55.976 56.100 0.067 0.000 0.906 155 R CB 1.253 31.580 30.300 0.045 0.000 1.197 155 R HN 0.616 nan 8.270 nan 0.000 0.463 156 Q N 1.342 121.166 119.800 0.041 0.000 2.036 156 Q HA 0.320 4.660 4.340 0.000 0.000 0.208 156 Q C -0.840 175.162 176.000 0.003 0.000 0.770 156 Q CA -0.257 55.572 55.803 0.043 0.000 0.992 156 Q CB 0.957 29.729 28.738 0.056 0.000 1.209 156 Q HN 0.460 nan 8.270 nan 0.000 0.445 157 N N 0.521 119.206 118.700 -0.024 0.000 2.501 157 N HA 0.469 5.209 4.740 0.000 0.000 0.245 157 N C 0.262 175.730 175.510 -0.069 0.000 0.974 157 N CA 0.388 53.419 53.050 -0.032 0.000 0.941 157 N CB 1.605 40.081 38.487 -0.017 0.000 1.122 157 N HN 0.269 nan 8.380 nan 0.000 0.507 158 G N 0.237 108.993 108.800 -0.072 0.000 2.175 158 G HA2 -0.212 3.748 3.960 0.000 0.000 0.182 158 G HA3 -0.212 3.748 3.960 0.000 0.000 0.182 158 G C -0.473 174.334 174.900 -0.154 0.000 1.003 158 G CA -0.512 44.526 45.100 -0.103 0.000 0.666 158 G HN 0.420 nan 8.290 nan 0.000 0.506 159 V N 2.284 122.119 119.914 -0.133 0.000 2.353 159 V HA 0.565 4.685 4.120 0.000 0.000 0.264 159 V C 0.527 176.610 176.094 -0.017 0.000 1.049 159 V CA -0.206 62.015 62.300 -0.132 0.000 0.896 159 V CB 1.170 32.946 31.823 -0.078 0.000 1.025 159 V HN 0.303 nan 8.190 nan 0.000 0.475 160 L N 5.984 127.198 121.223 -0.015 0.000 2.305 160 L HA 0.585 4.925 4.340 0.000 0.000 0.284 160 L C -0.010 176.877 176.870 0.028 0.000 1.013 160 L CA -0.400 54.457 54.840 0.029 0.000 0.819 160 L CB 1.555 43.624 42.059 0.017 0.000 1.227 160 L HN 0.563 nan 8.230 nan 0.000 0.417 161 N N 1.387 120.103 118.700 0.027 0.000 2.502 161 N HA 0.537 5.277 4.740 0.000 0.000 0.280 161 N C -0.823 174.590 175.510 -0.162 0.000 1.223 161 N CA -0.468 52.481 53.050 -0.168 0.000 0.966 161 N CB 2.097 40.331 38.487 -0.423 0.000 1.203 161 N HN 0.419 nan 8.380 nan 0.000 0.565 162 S N -0.454 115.004 115.700 -0.404 0.000 2.563 162 S HA 0.412 4.882 4.470 0.000 0.000 0.279 162 S C -1.804 172.697 174.600 -0.166 0.000 1.155 162 S CA -0.765 57.396 58.200 -0.066 0.000 0.928 162 S CB 0.516 63.733 63.200 0.028 0.000 1.107 162 S HN 0.437 nan 8.310 nan 0.000 0.462 163 W N 2.271 123.644 121.300 0.122 0.000 2.578 163 W HA 0.527 5.187 4.660 0.000 0.000 0.364 163 W C 0.158 176.732 176.519 0.092 0.000 1.144 163 W CA -0.775 56.655 57.345 0.143 0.000 1.242 163 W CB 1.717 31.284 29.460 0.179 0.000 1.382 163 W HN 0.723 nan 8.180 nan 0.000 0.625 164 T N -1.317 113.412 114.554 0.291 0.000 2.829 164 T HA 0.260 4.610 4.350 0.000 0.000 0.280 164 T C -0.646 174.109 174.700 0.092 0.000 0.999 164 T CA -0.696 61.475 62.100 0.119 0.000 0.983 164 T CB 2.100 70.964 68.868 -0.007 0.000 0.968 164 T HN 0.136 nan 8.240 nan 0.000 0.446 165 D N 1.449 121.873 120.400 0.040 0.000 2.378 165 D HA 0.090 4.730 4.640 0.000 0.000 0.238 165 D C 0.515 176.675 176.300 -0.235 0.000 1.180 165 D CA 0.312 54.309 54.000 -0.005 0.000 0.895 165 D CB 0.515 41.323 40.800 0.013 0.000 1.192 165 D HN 0.654 nan 8.370 nan 0.000 0.438 166 Q N 1.203 120.756 119.800 -0.411 0.000 2.368 166 Q HA -0.137 4.203 4.340 0.000 0.000 0.331 166 Q C -0.765 175.024 176.000 -0.351 0.000 1.086 166 Q CA 0.345 55.724 55.803 -0.707 0.000 1.031 166 Q CB 0.411 28.938 28.738 -0.352 0.000 1.125 166 Q HN 0.402 nan 8.270 nan 0.000 0.389 167 D N 1.007 121.198 120.400 -0.350 0.000 2.351 167 D HA 0.017 4.657 4.640 0.000 0.000 0.251 167 D C 0.436 176.669 176.300 -0.112 0.000 1.137 167 D CA 0.233 54.121 54.000 -0.187 0.000 0.879 167 D CB 0.862 41.559 40.800 -0.170 0.000 1.181 167 D HN 0.489 nan 8.370 nan 0.000 0.448 168 S N 3.211 118.869 115.700 -0.069 0.000 2.634 168 S HA 0.078 4.548 4.470 0.000 0.000 0.221 168 S C 0.908 175.493 174.600 -0.026 0.000 0.952 168 S CA -0.146 58.036 58.200 -0.030 0.000 0.930 168 S CB 0.039 63.234 63.200 -0.008 0.000 0.780 168 S HN 0.349 nan 8.310 nan 0.000 0.498 169 K N 1.474 121.849 120.400 -0.043 0.000 2.365 169 K HA 0.166 4.486 4.320 0.000 0.000 0.195 169 K C 0.260 176.839 176.600 -0.034 0.000 1.079 169 K CA 0.998 57.265 56.287 -0.034 0.000 0.979 169 K CB 0.187 32.664 32.500 -0.039 0.000 0.929 169 K HN 0.683 nan 8.250 nan 0.000 0.523 170 D N -1.949 118.422 120.400 -0.047 0.000 2.619 170 D HA 0.039 4.679 4.640 0.000 0.000 0.300 170 D C -0.573 175.689 176.300 -0.063 0.000 1.502 170 D CA -0.116 53.856 54.000 -0.046 0.000 0.865 170 D CB -0.092 40.686 40.800 -0.037 0.000 1.343 170 D HN -0.150 nan 8.370 nan 0.000 0.447 171 S N -0.457 115.199 115.700 -0.073 0.000 3.698 171 S HA -0.143 4.327 4.470 0.000 0.000 0.338 171 S C 0.477 175.045 174.600 -0.054 0.000 1.089 171 S CA 1.178 59.328 58.200 -0.084 0.000 0.991 171 S CB -2.418 60.721 63.200 -0.101 0.000 0.909 171 S HN 0.952 nan 8.310 nan 0.000 0.485 172 T N -1.975 112.542 114.554 -0.062 0.000 2.905 172 T HA 0.819 5.170 4.350 0.000 0.000 0.283 172 T C -0.575 174.028 174.700 -0.162 0.000 1.031 172 T CA -0.744 61.392 62.100 0.059 0.000 1.002 172 T CB 1.236 70.114 68.868 0.017 0.000 1.200 172 T HN 0.107 nan 8.240 nan 0.000 0.560 173 Y N -0.641 119.485 120.300 -0.290 0.000 2.562 173 Y HA 0.729 5.279 4.550 0.000 0.000 0.343 173 Y C 0.271 175.627 175.900 -0.907 0.000 1.025 173 Y CA -0.889 56.900 58.100 -0.519 0.000 1.082 173 Y CB 2.646 40.801 38.460 -0.508 0.000 1.264 173 Y HN 0.845 nan 8.280 nan 0.000 0.478 174 S N 2.425 117.906 115.700 -0.364 0.000 2.541 174 S HA 0.665 5.135 4.470 0.000 0.000 0.271 174 S C -1.379 173.253 174.600 0.054 0.000 1.133 174 S CA -0.884 57.209 58.200 -0.179 0.000 0.876 174 S CB 1.973 65.093 63.200 -0.133 0.000 1.105 174 S HN 0.641 nan 8.310 nan 0.000 0.470 175 M N 2.659 122.363 119.600 0.173 0.000 2.501 175 M HA 0.580 5.060 4.480 0.000 0.000 0.293 175 M C -1.559 174.742 176.300 0.002 0.000 1.192 175 M CA -0.462 54.812 55.300 -0.044 0.000 0.886 175 M CB 2.011 34.510 32.600 -0.169 0.000 1.710 175 M HN 0.741 nan 8.290 nan 0.000 0.457 176 S N 2.086 117.742 115.700 -0.073 0.000 2.707 176 S HA 0.510 4.980 4.470 0.000 0.000 0.312 176 S C -0.874 173.767 174.600 0.067 0.000 1.116 176 S CA -0.666 57.626 58.200 0.153 0.000 1.078 176 S CB 1.561 64.908 63.200 0.245 0.000 0.997 176 S HN 0.646 nan 8.310 nan 0.000 0.477 177 S N 2.746 118.541 115.700 0.158 0.000 2.442 177 S HA 0.634 5.104 4.470 0.000 0.000 0.297 177 S C -0.513 174.247 174.600 0.268 0.000 1.131 177 S CA -0.293 58.031 58.200 0.207 0.000 1.092 177 S CB 0.582 64.002 63.200 0.366 0.000 0.998 177 S HN 0.772 nan 8.310 nan 0.000 0.478 178 T N 5.633 120.251 114.554 0.106 0.000 2.786 178 T HA 0.395 4.745 4.350 0.000 0.000 0.283 178 T C -0.845 173.733 174.700 -0.203 0.000 0.992 178 T CA -0.406 61.690 62.100 -0.006 0.000 0.954 178 T CB 1.013 69.873 68.868 -0.013 0.000 0.934 178 T HN 0.540 nan 8.240 nan 0.000 0.440 179 L N 4.721 125.685 121.223 -0.432 0.000 2.314 179 L HA 0.444 4.784 4.340 0.000 0.000 0.275 179 L C -0.032 176.622 176.870 -0.360 0.000 1.068 179 L CA 0.033 54.500 54.840 -0.621 0.000 0.894 179 L CB 0.142 41.438 42.059 -1.272 0.000 1.275 179 L HN 0.538 nan 8.230 nan 0.000 0.432 180 T N 5.939 120.353 114.554 -0.233 0.000 2.817 180 T HA 0.651 5.001 4.350 0.000 0.000 0.293 180 T C -0.126 174.501 174.700 -0.122 0.000 0.964 180 T CA -0.086 61.918 62.100 -0.161 0.000 1.085 180 T CB 0.699 69.501 68.868 -0.109 0.000 0.921 180 T HN 0.443 nan 8.240 nan 0.000 0.502 181 L N 1.636 122.802 121.223 -0.096 0.000 2.403 181 L HA 0.570 4.910 4.340 0.000 0.000 0.253 181 L C 0.683 177.551 176.870 -0.004 0.000 1.045 181 L CA -1.378 53.447 54.840 -0.025 0.000 0.845 181 L CB 2.189 44.270 42.059 0.036 0.000 1.447 181 L HN 0.642 nan 8.230 nan 0.000 0.411 182 T N -3.310 111.268 114.554 0.040 0.000 2.788 182 T HA 0.159 4.509 4.350 0.000 0.000 0.287 182 T C 0.799 175.556 174.700 0.095 0.000 1.007 182 T CA -0.523 61.605 62.100 0.047 0.000 1.005 182 T CB 1.299 70.197 68.868 0.051 0.000 1.012 182 T HN 0.673 nan 8.240 nan 0.000 0.530 183 K N 0.266 120.719 120.400 0.088 0.000 2.103 183 K HA -0.181 4.139 4.320 0.000 0.000 0.207 183 K C 1.440 178.149 176.600 0.181 0.000 1.048 183 K CA 1.838 58.215 56.287 0.150 0.000 0.930 183 K CB -0.336 32.227 32.500 0.105 0.000 0.716 183 K HN 0.641 nan 8.250 nan 0.000 0.444 184 D N 0.422 120.893 120.400 0.119 0.000 2.088 184 D HA -0.207 4.433 4.640 0.000 0.000 0.191 184 D C 1.773 178.151 176.300 0.130 0.000 0.992 184 D CA 1.536 55.594 54.000 0.098 0.000 0.831 184 D CB -0.226 40.614 40.800 0.067 0.000 0.973 184 D HN 0.235 nan 8.370 nan 0.000 0.447 185 E N -0.567 119.727 120.200 0.156 0.000 2.097 185 E HA -0.257 4.093 4.350 0.000 0.000 0.196 185 E C 1.997 178.797 176.600 0.334 0.000 1.000 185 E CA 1.101 57.633 56.400 0.219 0.000 0.804 185 E CB -0.481 29.328 29.700 0.182 0.000 0.740 185 E HN 0.437 nan 8.360 nan 0.000 0.454 186 Y N 1.133 121.544 120.300 0.185 0.000 2.242 186 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 186 Y C 1.862 177.897 175.900 0.225 0.000 1.137 186 Y CA 1.764 60.009 58.100 0.242 0.000 1.181 186 Y CB -0.062 38.453 38.460 0.091 0.000 0.989 186 Y HN 0.046 nan 8.280 nan 0.000 0.527 187 E N 0.955 121.198 120.200 0.072 0.000 2.038 187 E HA -0.211 4.139 4.350 0.000 0.000 0.195 187 E C 1.257 177.809 176.600 -0.080 0.000 1.000 187 E CA 1.715 58.088 56.400 -0.045 0.000 0.803 187 E CB -0.520 29.189 29.700 0.016 0.000 0.750 187 E HN 0.634 nan 8.360 nan 0.000 0.448 188 R N 1.064 121.530 120.500 -0.057 0.000 4.609 188 R HA 0.201 4.541 4.340 0.000 0.000 0.235 188 R C -0.337 175.731 176.300 -0.388 0.000 1.836 188 R CA 0.088 56.080 56.100 -0.179 0.000 1.564 188 R CB -0.263 29.926 30.300 -0.184 0.000 1.382 188 R HN 0.017 nan 8.270 nan 0.000 0.776 189 H N 0.264 119.275 119.070 -0.099 0.000 3.184 189 H HA 0.072 4.628 4.556 0.000 0.000 0.317 189 H C -0.568 174.628 175.328 -0.220 0.000 1.065 189 H CA -0.904 55.041 56.048 -0.170 0.000 1.462 189 H CB 1.320 30.973 29.762 -0.182 0.000 2.037 189 H HN 0.341 nan 8.280 nan 0.000 0.431 190 N N 1.788 120.420 118.700 -0.113 0.000 2.048 190 N HA -0.101 4.639 4.740 0.000 0.000 0.193 190 N C 0.481 175.880 175.510 -0.185 0.000 1.061 190 N CA 0.977 53.951 53.050 -0.126 0.000 0.849 190 N CB 0.357 38.783 38.487 -0.101 0.000 1.044 190 N HN 0.489 nan 8.380 nan 0.000 0.429 191 S N -0.847 114.694 115.700 -0.265 0.000 2.525 191 S HA 0.366 4.836 4.470 0.000 0.000 0.290 191 S C -1.298 173.008 174.600 -0.490 0.000 1.152 191 S CA -0.740 57.278 58.200 -0.303 0.000 1.072 191 S CB 1.056 64.148 63.200 -0.180 0.000 1.027 191 S HN 0.241 nan 8.310 nan 0.000 0.500 192 Y N 1.160 121.249 120.300 -0.351 0.000 2.350 192 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 192 Y C 0.753 176.636 175.900 -0.029 0.000 0.961 192 Y CA -0.586 57.444 58.100 -0.116 0.000 1.100 192 Y CB 2.210 40.647 38.460 -0.038 0.000 1.179 192 Y HN 0.953 nan 8.280 nan 0.000 0.454 193 T N -0.735 113.902 114.554 0.139 0.000 2.932 193 T HA 0.592 4.942 4.350 0.000 0.000 0.289 193 T C -1.038 173.521 174.700 -0.236 0.000 1.039 193 T CA -0.835 61.261 62.100 -0.007 0.000 1.024 193 T CB 1.688 70.530 68.868 -0.044 0.000 1.090 193 T HN 0.792 nan 8.240 nan 0.000 0.496 194 c N 3.096 121.463 118.600 -0.388 0.000 2.654 194 c HA 0.515 5.085 4.570 0.000 0.000 0.315 194 c C -0.482 173.363 174.090 -0.409 0.000 1.054 194 c CA -0.409 55.476 56.329 -0.741 0.000 1.419 194 c CB -0.864 41.095 42.510 -0.918 0.000 1.889 194 c HN 0.999 nan 8.230 nan 0.000 0.447 195 E N 3.437 123.441 120.200 -0.327 0.000 2.200 195 E HA 0.556 4.906 4.350 0.000 0.000 0.283 195 E C -0.175 176.331 176.600 -0.157 0.000 1.015 195 E CA -0.111 56.178 56.400 -0.185 0.000 0.819 195 E CB 1.627 31.255 29.700 -0.120 0.000 1.081 195 E HN 0.794 nan 8.360 nan 0.000 0.397 196 A N 3.267 126.018 122.820 -0.115 0.000 2.293 196 A HA 0.324 4.645 4.320 0.000 0.000 0.312 196 A C -0.298 177.254 177.584 -0.054 0.000 1.309 196 A CA -0.733 51.252 52.037 -0.086 0.000 0.839 196 A CB 0.700 19.648 19.000 -0.086 0.000 1.155 196 A HN 0.481 nan 8.150 nan 0.000 0.501 197 T N 3.677 118.203 114.554 -0.045 0.000 2.729 197 T HA 0.338 4.688 4.350 0.000 0.000 0.296 197 T C -0.163 174.519 174.700 -0.031 0.000 0.928 197 T CA 0.180 62.262 62.100 -0.031 0.000 1.045 197 T CB -0.042 68.805 68.868 -0.036 0.000 0.902 197 T HN 0.689 nan 8.240 nan 0.000 0.500 198 H N 2.309 121.313 119.070 -0.111 0.000 2.731 198 H HA 0.339 4.895 4.556 0.000 0.000 0.368 198 H C 0.903 176.180 175.328 -0.085 0.000 1.168 198 H CA -0.864 55.099 56.048 -0.141 0.000 1.181 198 H CB 1.700 31.348 29.762 -0.189 0.000 1.743 198 H HN 0.588 nan 8.280 nan 0.000 0.547 199 K N 1.108 121.107 120.400 -0.668 0.000 2.442 199 K HA -0.096 4.224 4.320 0.000 0.000 0.199 199 K C 0.896 177.527 176.600 0.052 0.000 1.044 199 K CA 1.742 57.856 56.287 -0.288 0.000 0.941 199 K CB 0.048 32.313 32.500 -0.392 0.000 0.759 199 K HN 0.626 nan 8.250 nan 0.000 0.472 200 T N -2.587 112.219 114.554 0.420 0.000 3.113 200 T HA 0.056 4.406 4.350 0.000 0.000 0.256 200 T C 0.530 175.306 174.700 0.126 0.000 1.131 200 T CA -0.100 62.160 62.100 0.267 0.000 1.074 200 T CB 0.262 69.263 68.868 0.222 0.000 0.944 200 T HN 0.061 nan 8.240 nan 0.000 0.516 201 S N 0.535 116.293 115.700 0.098 0.000 2.592 201 S HA 0.396 4.866 4.470 0.000 0.000 0.275 201 S C 1.051 175.665 174.600 0.024 0.000 1.169 201 S CA -0.039 58.189 58.200 0.047 0.000 0.958 201 S CB 1.395 64.618 63.200 0.037 0.000 1.095 201 S HN 0.366 nan 8.310 nan 0.000 0.471 202 T N 1.949 116.510 114.554 0.012 0.000 2.699 202 T HA -0.015 4.335 4.350 0.000 0.000 0.268 202 T C 1.030 175.728 174.700 -0.004 0.000 1.036 202 T CA 1.363 63.463 62.100 0.000 0.000 1.147 202 T CB -0.492 68.376 68.868 -0.000 0.000 0.862 202 T HN 0.490 nan 8.240 nan 0.000 0.446 203 S N 3.244 118.944 115.700 -0.001 0.000 2.614 203 S HA 0.464 4.934 4.470 0.000 0.000 0.265 203 S C -2.135 172.461 174.600 -0.008 0.000 1.303 203 S CA -1.159 57.037 58.200 -0.006 0.000 1.000 203 S CB 0.995 64.192 63.200 -0.005 0.000 0.935 203 S HN 0.464 nan 8.310 nan 0.000 0.551 204 P HA 0.449 nan 4.420 nan 0.000 0.280 204 P C -1.048 176.236 177.300 -0.027 0.000 1.272 204 P CA -0.628 62.458 63.100 -0.023 0.000 0.819 204 P CB 0.725 32.405 31.700 -0.033 0.000 1.122 205 I N 1.028 121.577 120.570 -0.036 0.000 2.321 205 I HA 0.233 4.403 4.170 0.000 0.000 0.291 205 I C 0.437 176.516 176.117 -0.062 0.000 0.998 205 I CA -0.899 60.377 61.300 -0.040 0.000 1.227 205 I CB 1.557 39.536 38.000 -0.036 0.000 1.368 205 I HN 0.121 nan 8.210 nan 0.000 0.466 206 V N 4.047 123.927 119.914 -0.057 0.000 2.667 206 V HA 0.706 4.826 4.120 0.000 0.000 0.308 206 V C -0.522 175.532 176.094 -0.068 0.000 1.048 206 V CA -0.643 61.613 62.300 -0.072 0.000 0.928 206 V CB 1.998 33.787 31.823 -0.056 0.000 1.004 206 V HN 0.621 nan 8.190 nan 0.000 0.444 207 K N 2.686 123.036 120.400 -0.083 0.000 2.690 207 K HA 0.534 4.854 4.320 0.000 0.000 0.264 207 K C -1.063 175.523 176.600 -0.024 0.000 1.040 207 K CA -0.171 56.077 56.287 -0.065 0.000 0.946 207 K CB 1.977 34.416 32.500 -0.103 0.000 1.268 207 K HN 0.927 nan 8.250 nan 0.000 0.473 208 S N 1.564 117.292 115.700 0.047 0.000 2.894 208 S HA 0.882 5.352 4.470 0.000 0.000 0.298 208 S C -0.766 174.032 174.600 0.331 0.000 1.054 208 S CA -0.773 57.514 58.200 0.144 0.000 0.903 208 S CB 0.994 64.218 63.200 0.039 0.000 1.356 208 S HN 0.581 nan 8.310 nan 0.000 0.626 209 F N -0.984 119.009 119.950 0.073 0.000 2.885 209 F HA 0.506 5.033 4.527 0.000 0.000 0.331 209 F C -2.462 173.429 175.800 0.150 0.000 1.135 209 F CA -1.109 56.941 58.000 0.083 0.000 0.911 209 F CB 0.144 39.183 39.000 0.066 0.000 1.316 209 F HN 0.381 nan 8.300 nan 0.000 0.454 210 N N 1.408 120.110 118.700 0.003 0.000 2.405 210 N HA 0.427 5.167 4.740 0.000 0.000 0.299 210 N C 0.444 176.018 175.510 0.107 0.000 1.075 210 N CA -0.863 52.149 53.050 -0.064 0.000 0.884 210 N CB 1.927 40.412 38.487 -0.002 0.000 1.194 210 N HN 0.802 nan 8.380 nan 0.000 0.491 211 R N 1.142 121.674 120.500 0.053 0.000 2.371 211 R HA -0.113 4.227 4.340 0.000 0.000 0.226 211 R C -0.430 175.950 176.300 0.134 0.000 1.132 211 R CA 1.077 57.253 56.100 0.127 0.000 1.027 211 R CB -0.484 29.725 30.300 -0.152 0.000 0.848 211 R HN 0.788 nan 8.270 nan 0.000 0.479 212 N N 0.000 118.762 118.700 0.103 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.099 53.050 0.082 0.000 0.885 212 N CB 0.000 38.509 38.487 0.036 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667