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 2p7t_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 -0.014 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 1 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 2 I N 0.922 121.477 120.570 -0.025 0.000 2.533 2 I HA 0.151 4.321 4.170 0.000 0.000 0.284 2 I C -0.013 176.088 176.117 -0.027 0.000 1.109 2 I CA -0.119 61.168 61.300 -0.021 0.000 1.412 2 I CB -0.071 37.908 38.000 -0.035 0.000 1.396 2 I HN 0.255 nan 8.210 nan 0.000 0.543 3 L N 8.207 129.426 121.223 -0.007 0.000 2.276 3 L HA 0.457 4.797 4.340 0.000 0.000 0.286 3 L C -0.917 175.955 176.870 0.002 0.000 1.061 3 L CA -0.203 54.637 54.840 0.001 0.000 0.807 3 L CB 0.758 42.826 42.059 0.015 0.000 1.177 3 L HN 0.307 nan 8.230 nan 0.000 0.429 4 L N 5.131 126.354 121.223 -0.001 0.000 2.276 4 L HA 0.484 4.824 4.340 0.000 0.000 0.286 4 L C 0.017 176.908 176.870 0.035 0.000 1.024 4 L CA 0.120 54.958 54.840 -0.003 0.000 0.826 4 L CB 1.203 43.231 42.059 -0.051 0.000 1.211 4 L HN 0.629 nan 8.230 nan 0.000 0.422 5 T N 3.569 118.155 114.554 0.053 0.000 2.799 5 T HA 0.457 4.807 4.350 0.000 0.000 0.286 5 T C -0.093 174.666 174.700 0.098 0.000 0.973 5 T CA -0.411 61.732 62.100 0.071 0.000 1.035 5 T CB 0.824 69.732 68.868 0.067 0.000 0.932 5 T HN 0.396 nan 8.240 nan 0.000 0.469 6 Q N 2.053 121.918 119.800 0.109 0.000 2.363 6 Q HA 0.560 4.900 4.340 0.000 0.000 0.265 6 Q C -0.905 175.173 176.000 0.130 0.000 1.032 6 Q CA -0.486 55.407 55.803 0.150 0.000 0.746 6 Q CB 1.770 30.604 28.738 0.161 0.000 1.237 6 Q HN 0.603 nan 8.270 nan 0.000 0.475 7 S N 2.955 118.732 115.700 0.128 0.000 2.548 7 S HA 0.654 5.124 4.470 0.000 0.000 0.276 7 S C -2.539 172.111 174.600 0.083 0.000 1.129 7 S CA -1.157 57.099 58.200 0.094 0.000 0.931 7 S CB 1.215 64.457 63.200 0.070 0.000 1.068 7 S HN 0.407 nan 8.310 nan 0.000 0.480 8 P HA 0.350 nan 4.420 nan 0.000 0.274 8 P C 0.373 177.724 177.300 0.085 0.000 1.246 8 P CA -0.465 62.669 63.100 0.057 0.000 0.795 8 P CB 0.869 32.587 31.700 0.030 0.000 1.006 9 A N 1.510 124.374 122.820 0.075 0.000 2.119 9 A HA 0.121 4.441 4.320 0.000 0.000 0.217 9 A C 1.154 178.794 177.584 0.093 0.000 1.153 9 A CA 0.789 52.875 52.037 0.083 0.000 0.692 9 A CB -0.529 18.509 19.000 0.063 0.000 0.799 9 A HN 0.545 nan 8.150 nan 0.000 0.458 10 I N -0.394 120.223 120.570 0.079 0.000 2.619 10 I HA 0.397 4.567 4.170 0.000 0.000 0.292 10 I C -1.587 174.560 176.117 0.050 0.000 1.100 10 I CA -0.789 60.560 61.300 0.082 0.000 1.043 10 I CB 2.268 40.309 38.000 0.067 0.000 1.239 10 I HN -0.058 nan 8.210 nan 0.000 0.420 11 L N 4.703 125.953 121.223 0.044 0.000 2.372 11 L HA 0.472 4.812 4.340 0.000 0.000 0.274 11 L C -0.511 176.349 176.870 -0.018 0.000 0.988 11 L CA -0.070 54.745 54.840 -0.041 0.000 0.833 11 L CB 1.848 43.792 42.059 -0.192 0.000 1.236 11 L HN 0.479 nan 8.230 nan 0.000 0.410 12 S N 3.160 118.850 115.700 -0.015 0.000 2.433 12 S HA 0.782 5.252 4.470 0.000 0.000 0.310 12 S C -0.610 173.978 174.600 -0.020 0.000 1.097 12 S CA -0.504 57.704 58.200 0.013 0.000 1.103 12 S CB 1.730 64.954 63.200 0.040 0.000 0.992 12 S HN 0.420 nan 8.310 nan 0.000 0.469 13 V N 2.772 122.674 119.914 -0.020 0.000 3.078 13 V HA 0.646 4.766 4.120 0.000 0.000 0.311 13 V C -0.463 175.614 176.094 -0.028 0.000 1.138 13 V CA -0.534 61.739 62.300 -0.046 0.000 1.007 13 V CB 2.576 34.344 31.823 -0.092 0.000 1.045 13 V HN 0.831 nan 8.190 nan 0.000 0.432 14 S N 4.645 120.322 115.700 -0.038 0.000 2.616 14 S HA 0.542 5.012 4.470 0.000 0.000 0.277 14 S C -2.672 171.897 174.600 -0.052 0.000 1.234 14 S CA -0.861 57.315 58.200 -0.039 0.000 1.028 14 S CB 1.367 64.546 63.200 -0.034 0.000 0.988 14 S HN 0.726 nan 8.310 nan 0.000 0.522 15 P HA 0.116 nan 4.420 nan 0.000 0.263 15 P C 0.931 178.198 177.300 -0.056 0.000 1.175 15 P CA 1.139 64.205 63.100 -0.057 0.000 0.761 15 P CB 0.124 31.787 31.700 -0.061 0.000 0.794 16 G N 1.259 110.024 108.800 -0.060 0.000 2.184 16 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 16 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 16 G C 0.265 175.123 174.900 -0.070 0.000 0.975 16 G CA 0.141 45.204 45.100 -0.062 0.000 0.642 16 G HN 0.622 nan 8.290 nan 0.000 0.536 17 E N 0.121 120.276 120.200 -0.074 0.000 2.318 17 E HA 0.508 4.858 4.350 0.000 0.000 0.265 17 E C 0.636 177.172 176.600 -0.106 0.000 1.069 17 E CA -0.954 55.397 56.400 -0.081 0.000 0.893 17 E CB 0.513 30.168 29.700 -0.076 0.000 1.076 17 E HN 0.335 nan 8.360 nan 0.000 0.414 18 R N 2.089 122.523 120.500 -0.110 0.000 2.390 18 R HA 0.329 4.669 4.340 0.000 0.000 0.291 18 R C -1.188 175.011 176.300 -0.168 0.000 1.070 18 R CA -0.353 55.666 56.100 -0.135 0.000 1.014 18 R CB 1.133 31.365 30.300 -0.114 0.000 1.007 18 R HN 0.307 nan 8.270 nan 0.000 0.466 19 V N 2.705 122.487 119.914 -0.221 0.000 2.823 19 V HA 0.538 4.658 4.120 0.000 0.000 0.312 19 V C -1.281 174.588 176.094 -0.374 0.000 1.072 19 V CA -0.382 61.724 62.300 -0.324 0.000 0.937 19 V CB 2.664 34.240 31.823 -0.412 0.000 1.013 19 V HN 0.894 nan 8.190 nan 0.000 0.430 20 S N 5.312 120.745 115.700 -0.445 0.000 2.594 20 S HA 0.690 5.160 4.470 0.000 0.000 0.296 20 S C -1.140 173.193 174.600 -0.444 0.000 1.124 20 S CA -0.259 57.732 58.200 -0.348 0.000 1.011 20 S CB 1.206 64.296 63.200 -0.182 0.000 1.016 20 S HN 0.518 nan 8.310 nan 0.000 0.485 21 F N 1.726 121.547 119.950 -0.215 0.000 2.399 21 F HA 0.602 5.129 4.527 0.000 0.000 0.334 21 F C 0.945 176.765 175.800 0.034 0.000 1.097 21 F CA -0.489 57.438 58.000 -0.123 0.000 1.076 21 F CB 1.500 40.361 39.000 -0.231 0.000 1.162 21 F HN 0.446 nan 8.300 nan 0.000 0.495 22 S N 2.158 118.056 115.700 0.331 0.000 2.501 22 S HA 0.664 5.134 4.470 0.000 0.000 0.301 22 S C -1.227 173.639 174.600 0.442 0.000 1.096 22 S CA -0.492 57.912 58.200 0.339 0.000 1.063 22 S CB 1.170 64.478 63.200 0.181 0.000 1.042 22 S HN 0.849 nan 8.310 nan 0.000 0.494 23 c N 5.802 124.669 118.600 0.444 0.000 2.446 23 c HA 0.720 5.290 4.570 0.000 0.000 0.329 23 c C -0.687 173.569 174.090 0.277 0.000 1.166 23 c CA -0.628 55.876 56.329 0.291 0.000 1.341 23 c CB 0.415 42.982 42.510 0.094 0.000 1.970 23 c HN 1.075 nan 8.230 nan 0.000 0.452 24 R N 4.606 125.215 120.500 0.181 0.000 2.437 24 R HA 0.748 5.088 4.340 0.000 0.000 0.310 24 R C -0.409 175.967 176.300 0.126 0.000 0.955 24 R CA -0.139 56.060 56.100 0.164 0.000 0.851 24 R CB 1.486 31.851 30.300 0.108 0.000 1.161 24 R HN 0.903 nan 8.270 nan 0.000 0.446 25 A N 2.403 125.318 122.820 0.159 0.000 2.310 25 A HA 0.248 4.568 4.320 0.000 0.000 0.299 25 A C 1.021 178.648 177.584 0.072 0.000 1.147 25 A CA -0.298 51.797 52.037 0.097 0.000 0.818 25 A CB 1.062 20.137 19.000 0.126 0.000 1.096 25 A HN 0.995 nan 8.150 nan 0.000 0.495 26 S N 1.076 116.803 115.700 0.044 0.000 2.442 26 S HA -0.082 4.388 4.470 0.000 0.000 0.236 26 S C 0.637 175.260 174.600 0.039 0.000 1.007 26 S CA 1.284 59.506 58.200 0.037 0.000 0.965 26 S CB -0.551 62.665 63.200 0.026 0.000 0.773 26 S HN 0.933 nan 8.310 nan 0.000 0.504 27 Q N -0.564 119.263 119.800 0.046 0.000 2.565 27 Q HA 0.600 4.940 4.340 0.000 0.000 0.294 27 Q C -1.154 174.886 176.000 0.066 0.000 1.005 27 Q CA -0.931 54.901 55.803 0.047 0.000 0.771 27 Q CB 1.166 29.927 28.738 0.039 0.000 1.486 27 Q HN -0.029 nan 8.270 nan 0.000 0.422 28 S N 0.685 116.423 115.700 0.063 0.000 2.516 28 S HA 0.278 4.748 4.470 0.000 0.000 0.282 28 S C 0.432 175.088 174.600 0.092 0.000 1.286 28 S CA -0.423 57.825 58.200 0.081 0.000 1.066 28 S CB -0.306 62.928 63.200 0.057 0.000 0.884 28 S HN 0.558 nan 8.310 nan 0.000 0.491 29 I N 2.620 123.274 120.570 0.141 0.000 3.491 29 I HA 0.514 4.684 4.170 0.000 0.000 0.332 29 I C 0.913 177.115 176.117 0.141 0.000 1.565 29 I CA -0.398 60.963 61.300 0.102 0.000 1.050 29 I CB -0.343 37.671 38.000 0.023 0.000 1.348 29 I HN 0.813 nan 8.210 nan 0.000 0.506 30 G N 3.062 111.963 108.800 0.169 0.000 2.665 30 G HA2 -0.424 3.536 3.960 0.000 0.000 0.326 30 G HA3 -0.424 3.536 3.960 0.000 0.000 0.326 30 G C 0.673 175.757 174.900 0.307 0.000 1.231 30 G CA 1.319 46.526 45.100 0.177 0.000 0.992 30 G HN 0.823 nan 8.290 nan 0.000 0.549 31 T N -2.720 111.979 114.554 0.243 0.000 3.252 31 T HA 0.431 4.781 4.350 0.000 0.000 0.286 31 T C 0.095 174.812 174.700 0.030 0.000 1.013 31 T CA 0.808 63.073 62.100 0.274 0.000 0.914 31 T CB 0.597 69.624 68.868 0.264 0.000 1.131 31 T HN 0.331 nan 8.240 nan 0.000 0.529 32 D N 1.898 122.232 120.400 -0.110 0.000 2.982 32 D HA 0.314 4.954 4.640 0.000 0.000 0.238 32 D C -0.418 175.368 176.300 -0.857 0.000 1.168 32 D CA -0.055 53.712 54.000 -0.387 0.000 0.947 32 D CB 0.018 40.715 40.800 -0.171 0.000 1.147 32 D HN 0.408 nan 8.370 nan 0.000 0.450 33 I N 0.751 120.682 120.570 -1.066 0.000 2.569 33 I HA 0.203 4.373 4.170 0.000 0.000 0.296 33 I C -0.819 174.556 176.117 -1.237 0.000 1.028 33 I CA -0.653 59.928 61.300 -1.200 0.000 1.082 33 I CB 1.522 38.690 38.000 -1.386 0.000 1.264 33 I HN 0.031 nan 8.210 nan 0.000 0.429 34 H N 4.571 123.275 119.070 -0.609 0.000 2.717 34 H HA 0.344 4.900 4.556 0.000 0.000 0.366 34 H C -1.675 173.310 175.328 -0.572 0.000 1.132 34 H CA -0.568 55.180 56.048 -0.501 0.000 1.180 34 H CB 1.180 30.649 29.762 -0.488 0.000 1.678 34 H HN 0.533 nan 8.280 nan 0.000 0.537 35 W N 1.761 122.870 121.300 -0.318 0.000 2.573 35 W HA 0.448 5.108 4.660 0.000 0.000 0.326 35 W C -0.828 175.405 176.519 -0.477 0.000 1.049 35 W CA -0.509 56.695 57.345 -0.235 0.000 1.220 35 W CB 1.034 30.444 29.460 -0.085 0.000 1.373 35 W HN 0.410 nan 8.180 nan 0.000 0.507 36 Y N 1.081 121.564 120.300 0.306 0.000 2.499 36 Y HA 0.363 4.913 4.550 0.000 0.000 0.347 36 Y C -0.053 175.882 175.900 0.059 0.000 0.987 36 Y CA -1.406 56.782 58.100 0.147 0.000 1.044 36 Y CB 2.021 40.556 38.460 0.125 0.000 1.245 36 Y HN 0.298 nan 8.280 nan 0.000 0.461 37 Q N 2.848 122.659 119.800 0.019 0.000 2.316 37 Q HA 0.394 4.734 4.340 0.000 0.000 0.264 37 Q C -1.517 174.380 176.000 -0.172 0.000 0.987 37 Q CA -0.850 54.752 55.803 -0.335 0.000 0.852 37 Q CB 1.881 30.365 28.738 -0.425 0.000 1.287 37 Q HN 0.828 nan 8.270 nan 0.000 0.448 38 Q N 4.259 123.941 119.800 -0.197 0.000 2.303 38 Q HA 0.367 4.707 4.340 0.000 0.000 0.267 38 Q C -1.198 174.746 176.000 -0.093 0.000 1.011 38 Q CA -0.505 55.253 55.803 -0.075 0.000 0.740 38 Q CB 1.388 30.148 28.738 0.037 0.000 1.250 38 Q HN 0.641 nan 8.270 nan 0.000 0.458 39 R N 1.070 121.524 120.500 -0.076 0.000 2.577 39 R HA 0.340 4.680 4.340 0.000 0.000 0.269 39 R C -0.195 176.092 176.300 -0.023 0.000 1.084 39 R CA -0.489 55.582 56.100 -0.048 0.000 1.163 39 R CB 0.663 30.941 30.300 -0.037 0.000 1.100 39 R HN 0.541 nan 8.270 nan 0.000 0.547 40 T N 3.196 117.744 114.554 -0.010 0.000 2.866 40 T HA -0.058 4.292 4.350 0.000 0.000 0.293 40 T C 0.615 175.310 174.700 -0.009 0.000 1.005 40 T CA 0.348 62.448 62.100 -0.001 0.000 1.162 40 T CB -0.141 68.729 68.868 0.003 0.000 0.968 40 T HN 0.650 nan 8.240 nan 0.000 0.530 41 N N -0.069 118.626 118.700 -0.008 0.000 2.778 41 N HA -0.142 4.598 4.740 0.000 0.000 0.249 41 N C 0.451 175.946 175.510 -0.025 0.000 1.069 41 N CA 1.425 54.466 53.050 -0.015 0.000 0.831 41 N CB -1.271 37.209 38.487 -0.012 0.000 1.142 41 N HN 0.828 nan 8.380 nan 0.000 0.573 42 G N -0.384 108.398 108.800 -0.029 0.000 2.509 42 G HA2 0.621 4.581 3.960 0.000 0.000 0.328 42 G HA3 0.621 4.581 3.960 0.000 0.000 0.328 42 G C 0.011 174.882 174.900 -0.049 0.000 1.194 42 G CA 0.248 45.326 45.100 -0.036 0.000 0.967 42 G HN 0.234 nan 8.290 nan 0.000 0.488 43 S N 0.149 115.817 115.700 -0.052 0.000 2.646 43 S HA 0.631 5.101 4.470 0.000 0.000 0.276 43 S C -2.644 171.915 174.600 -0.069 0.000 1.222 43 S CA -1.127 57.030 58.200 -0.071 0.000 1.014 43 S CB 1.538 64.700 63.200 -0.064 0.000 0.991 43 S HN 0.333 nan 8.310 nan 0.000 0.533 44 P HA 0.223 nan 4.420 nan 0.000 0.267 44 P C -0.642 176.673 177.300 0.024 0.000 1.200 44 P CA -0.184 62.880 63.100 -0.061 0.000 0.772 44 P CB 0.340 31.919 31.700 -0.200 0.000 0.855 45 R N 2.835 123.392 120.500 0.096 0.000 2.502 45 R HA 0.382 4.722 4.340 0.000 0.000 0.300 45 R C -1.201 175.176 176.300 0.128 0.000 0.984 45 R CA -1.027 55.124 56.100 0.086 0.000 0.882 45 R CB 0.713 31.003 30.300 -0.015 0.000 1.180 45 R HN 0.325 nan 8.270 nan 0.000 0.444 46 L N 5.541 126.841 121.223 0.128 0.000 2.513 46 L HA 0.091 4.431 4.340 0.000 0.000 0.272 46 L C -0.036 176.746 176.870 -0.147 0.000 1.187 46 L CA 0.720 55.500 54.840 -0.100 0.000 0.895 46 L CB 0.649 42.664 42.059 -0.073 0.000 1.147 46 L HN 0.866 nan 8.230 nan 0.000 0.483 47 L N 5.252 126.355 121.223 -0.199 0.000 2.433 47 L HA 0.316 4.656 4.340 0.000 0.000 0.200 47 L C -0.012 176.803 176.870 -0.093 0.000 1.059 47 L CA 0.016 54.736 54.840 -0.201 0.000 0.835 47 L CB 0.182 42.077 42.059 -0.273 0.000 1.076 47 L HN 0.438 nan 8.230 nan 0.000 0.481 48 I N 0.770 121.326 120.570 -0.024 0.000 2.686 48 I HA 0.264 4.434 4.170 0.000 0.000 0.295 48 I C -0.823 175.340 176.117 0.077 0.000 1.114 48 I CA -0.449 60.895 61.300 0.073 0.000 1.038 48 I CB 2.148 40.249 38.000 0.169 0.000 1.238 48 I HN 0.150 nan 8.210 nan 0.000 0.420 49 K N 4.007 124.479 120.400 0.120 0.000 2.328 49 K HA 0.549 4.869 4.320 0.000 0.000 0.246 49 K C -1.060 175.701 176.600 0.269 0.000 0.955 49 K CA -0.682 55.729 56.287 0.206 0.000 0.817 49 K CB 1.610 34.196 32.500 0.143 0.000 1.208 49 K HN 0.421 nan 8.250 nan 0.000 0.432 50 Y N 1.165 121.579 120.300 0.189 0.000 3.078 50 Y HA -0.353 4.197 4.550 0.000 0.000 0.202 50 Y C 1.080 176.996 175.900 0.026 0.000 1.322 50 Y CA 1.024 59.129 58.100 0.008 0.000 1.118 50 Y CB -2.048 36.460 38.460 0.080 0.000 1.343 50 Y HN 1.080 nan 8.280 nan 0.000 0.499 51 A N -1.417 121.440 122.820 0.062 0.000 3.292 51 A HA -0.420 3.900 4.320 0.000 0.000 0.241 51 A C 1.687 179.431 177.584 0.267 0.000 0.569 51 A CA 2.832 55.007 52.037 0.230 0.000 1.149 51 A CB -2.030 17.176 19.000 0.343 0.000 1.321 51 A HN 1.689 nan 8.150 nan 0.000 0.679 52 S N -1.382 114.444 115.700 0.210 0.000 2.820 52 S HA 0.354 4.824 4.470 0.000 0.000 0.265 52 S C -0.135 174.546 174.600 0.135 0.000 1.043 52 S CA 0.527 58.823 58.200 0.161 0.000 1.245 52 S CB 0.071 63.351 63.200 0.134 0.000 1.187 52 S HN 0.644 nan 8.310 nan 0.000 0.673 53 E N 2.535 122.829 120.200 0.156 0.000 2.316 53 E HA 0.409 4.759 4.350 0.000 0.000 0.275 53 E C -0.494 176.168 176.600 0.104 0.000 1.029 53 E CA -0.173 56.304 56.400 0.128 0.000 0.871 53 E CB 0.920 30.715 29.700 0.157 0.000 1.022 53 E HN 0.283 nan 8.360 nan 0.000 0.418 54 S N 2.632 118.379 115.700 0.079 0.000 2.585 54 S HA 0.244 4.714 4.470 0.000 0.000 0.273 54 S C 0.149 174.778 174.600 0.049 0.000 1.339 54 S CA -0.448 57.790 58.200 0.064 0.000 1.028 54 S CB 0.498 63.733 63.200 0.057 0.000 0.906 54 S HN 0.311 nan 8.310 nan 0.000 0.528 55 I N 2.026 122.615 120.570 0.032 0.000 2.509 55 I HA 0.266 4.436 4.170 0.000 0.000 0.293 55 I C 0.551 176.678 176.117 0.016 0.000 1.020 55 I CA -0.715 60.595 61.300 0.016 0.000 1.088 55 I CB 1.604 39.598 38.000 -0.011 0.000 1.267 55 I HN 0.716 nan 8.210 nan 0.000 0.430 56 S N 3.026 118.735 115.700 0.016 0.000 2.549 56 S HA 0.486 4.956 4.470 0.000 0.000 0.283 56 S C 1.022 175.629 174.600 0.011 0.000 1.320 56 S CA 0.394 58.604 58.200 0.017 0.000 1.058 56 S CB 1.105 64.314 63.200 0.016 0.000 0.882 56 S HN 1.340 nan 8.310 nan 0.000 0.498 57 G N 1.942 110.751 108.800 0.016 0.000 2.213 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 57 G C -0.051 174.859 174.900 0.016 0.000 0.992 57 G CA -0.033 45.076 45.100 0.014 0.000 0.632 57 G HN 0.698 nan 8.290 nan 0.000 0.511 58 I N 2.176 122.756 120.570 0.017 0.000 2.331 58 I HA 0.367 4.537 4.170 0.000 0.000 0.292 58 I C -1.823 174.360 176.117 0.111 0.000 0.998 58 I CA -2.977 58.337 61.300 0.023 0.000 1.267 58 I CB 0.580 38.554 38.000 -0.043 0.000 1.386 58 I HN -0.140 nan 8.210 nan 0.000 0.476 59 P HA -0.003 nan 4.420 nan 0.000 0.263 59 P C 0.955 178.385 177.300 0.217 0.000 1.175 59 P CA 0.168 63.393 63.100 0.209 0.000 0.761 59 P CB 0.458 32.317 31.700 0.265 0.000 0.794 60 S N 3.096 118.865 115.700 0.115 0.000 2.537 60 S HA -0.191 4.279 4.470 0.000 0.000 0.240 60 S C 1.729 176.361 174.600 0.054 0.000 0.981 60 S CA 0.480 58.730 58.200 0.083 0.000 0.948 60 S CB -0.545 62.681 63.200 0.044 0.000 0.759 60 S HN 0.468 nan 8.310 nan 0.000 0.531 61 R N 0.082 120.598 120.500 0.025 0.000 2.152 61 R HA 0.036 4.376 4.340 0.000 0.000 0.232 61 R C -0.549 175.615 176.300 -0.226 0.000 1.117 61 R CA 0.668 56.690 56.100 -0.131 0.000 0.981 61 R CB -0.160 30.005 30.300 -0.226 0.000 0.870 61 R HN 0.458 nan 8.270 nan 0.000 0.451 62 F N 0.680 120.625 119.950 -0.008 0.000 2.394 62 F HA 0.208 4.735 4.527 0.000 0.000 0.340 62 F C 0.414 176.194 175.800 -0.032 0.000 1.105 62 F CA -0.086 57.899 58.000 -0.025 0.000 1.124 62 F CB 1.710 40.706 39.000 -0.007 0.000 1.145 62 F HN -0.017 nan 8.300 nan 0.000 0.505 63 S N 1.343 117.106 115.700 0.106 0.000 2.607 63 S HA 0.937 5.407 4.470 0.000 0.000 0.273 63 S C -0.776 173.825 174.600 0.001 0.000 1.148 63 S CA -0.767 57.464 58.200 0.053 0.000 0.833 63 S CB 1.763 64.975 63.200 0.019 0.000 1.130 63 S HN 0.950 nan 8.310 nan 0.000 0.470 64 G N 0.105 108.924 108.800 0.031 0.000 2.619 64 G HA2 0.777 4.737 3.960 0.000 0.000 0.296 64 G HA3 0.777 4.737 3.960 0.000 0.000 0.296 64 G C -0.845 174.118 174.900 0.105 0.000 1.334 64 G CA -0.362 44.764 45.100 0.044 0.000 0.934 64 G HN 1.687 nan 8.290 nan 0.000 0.476 65 S N -1.165 114.623 115.700 0.146 0.000 2.625 65 S HA 0.953 5.423 4.470 0.000 0.000 0.271 65 S C -0.091 174.606 174.600 0.162 0.000 1.161 65 S CA 0.045 58.322 58.200 0.128 0.000 0.820 65 S CB 1.648 64.882 63.200 0.056 0.000 1.137 65 S HN 2.716 nan 8.310 nan 0.000 0.470 66 G N -0.026 108.809 108.800 0.059 0.000 2.515 66 G HA2 0.453 4.413 3.960 0.000 0.000 0.686 66 G HA3 0.453 4.413 3.960 0.000 0.000 0.686 66 G C -0.576 174.221 174.900 -0.172 0.000 1.274 66 G CA 0.008 45.030 45.100 -0.130 0.000 0.874 66 G HN 2.400 nan 8.290 nan 0.000 0.631 67 S N -0.488 114.940 115.700 -0.452 0.000 2.552 67 S HA 1.004 5.474 4.470 0.000 0.000 0.272 67 S C 0.891 175.277 174.600 -0.357 0.000 1.150 67 S CA 0.762 58.825 58.200 -0.229 0.000 0.849 67 S CB 1.425 64.613 63.200 -0.020 0.000 1.113 67 S HN 3.182 nan 8.310 nan 0.000 0.458 68 G N 1.737 110.497 108.800 -0.067 0.000 2.972 68 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 68 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 68 G C 0.855 175.780 174.900 0.041 0.000 1.506 68 G CA 1.139 46.224 45.100 -0.024 0.000 1.016 68 G HN 2.246 nan 8.290 nan 0.000 0.563 69 T N -2.419 112.081 114.554 -0.090 0.000 2.959 69 T HA 0.399 4.749 4.350 0.000 0.000 0.254 69 T C 0.058 174.743 174.700 -0.026 0.000 1.003 69 T CA 1.157 63.289 62.100 0.053 0.000 0.950 69 T CB 0.695 69.585 68.868 0.036 0.000 1.090 69 T HN 0.436 nan 8.240 nan 0.000 0.503 70 D N 1.105 121.293 120.400 -0.353 0.000 2.344 70 D HA 0.558 5.198 4.640 0.000 0.000 0.239 70 D C -1.360 174.611 176.300 -0.549 0.000 1.064 70 D CA -0.290 53.560 54.000 -0.250 0.000 0.829 70 D CB 1.390 42.112 40.800 -0.130 0.000 1.129 70 D HN 0.238 nan 8.370 nan 0.000 0.506 71 F N 0.215 120.243 119.950 0.131 0.000 2.577 71 F HA 0.478 5.005 4.527 0.000 0.000 0.318 71 F C 0.586 176.582 175.800 0.328 0.000 1.065 71 F CA -0.599 57.533 58.000 0.219 0.000 0.929 71 F CB 2.273 41.411 39.000 0.230 0.000 1.237 71 F HN -0.096 nan 8.300 nan 0.000 0.468 72 T N 3.000 117.822 114.554 0.447 0.000 2.916 72 T HA 0.529 4.879 4.350 0.000 0.000 0.298 72 T C -1.672 173.022 174.700 -0.010 0.000 1.031 72 T CA -0.475 61.764 62.100 0.232 0.000 0.993 72 T CB 1.784 70.704 68.868 0.086 0.000 1.045 72 T HN 0.453 nan 8.240 nan 0.000 0.454 73 L N 2.835 123.802 121.223 -0.427 0.000 2.287 73 L HA 0.774 5.114 4.340 0.000 0.000 0.287 73 L C -0.524 176.196 176.870 -0.251 0.000 1.022 73 L CA 0.139 54.525 54.840 -0.757 0.000 0.814 73 L CB 1.313 42.316 42.059 -1.759 0.000 1.217 73 L HN 0.592 nan 8.230 nan 0.000 0.420 74 S N 5.053 120.658 115.700 -0.158 0.000 2.532 74 S HA 0.784 5.254 4.470 0.000 0.000 0.301 74 S C -0.844 173.673 174.600 -0.138 0.000 1.083 74 S CA -0.368 57.761 58.200 -0.119 0.000 1.025 74 S CB 1.571 64.707 63.200 -0.106 0.000 1.056 74 S HN 0.454 nan 8.310 nan 0.000 0.494 75 I N 2.873 123.321 120.570 -0.204 0.000 2.439 75 I HA 0.321 4.491 4.170 0.000 0.000 0.285 75 I C -0.720 175.237 176.117 -0.267 0.000 1.021 75 I CA -0.484 60.603 61.300 -0.355 0.000 1.091 75 I CB 1.408 39.159 38.000 -0.415 0.000 1.242 75 I HN 0.435 nan 8.210 nan 0.000 0.439 76 N N 3.828 122.382 118.700 -0.243 0.000 2.430 76 N HA 0.372 5.112 4.740 0.000 0.000 0.265 76 N C -0.062 175.349 175.510 -0.164 0.000 1.100 76 N CA 0.080 53.030 53.050 -0.167 0.000 0.961 76 N CB 0.777 39.191 38.487 -0.122 0.000 1.075 76 N HN 0.587 nan 8.380 nan 0.000 0.478 77 S N 0.955 116.575 115.700 -0.132 0.000 3.488 77 S HA -0.145 4.325 4.470 0.000 0.000 0.492 77 S C -0.165 174.360 174.600 -0.125 0.000 0.779 77 S CA -0.424 57.710 58.200 -0.110 0.000 1.378 77 S CB -1.016 62.132 63.200 -0.087 0.000 0.924 77 S HN 0.328 nan 8.310 nan 0.000 0.719 78 V N 5.226 125.067 119.914 -0.121 0.000 2.843 78 V HA 0.450 4.570 4.120 0.000 0.000 0.305 78 V C 0.729 176.784 176.094 -0.065 0.000 1.065 78 V CA 0.897 63.134 62.300 -0.105 0.000 1.116 78 V CB 1.092 32.863 31.823 -0.086 0.000 0.968 78 V HN 0.858 nan 8.190 nan 0.000 0.487 79 E N 1.775 121.953 120.200 -0.037 0.000 2.416 79 E HA 0.450 4.800 4.350 0.000 0.000 0.273 79 E C 0.418 177.024 176.600 0.009 0.000 0.935 79 E CA -0.554 55.835 56.400 -0.019 0.000 0.784 79 E CB 1.605 31.295 29.700 -0.016 0.000 1.301 79 E HN 0.259 nan 8.360 nan 0.000 0.454 80 S N 0.607 116.305 115.700 -0.003 0.000 2.381 80 S HA -0.313 4.157 4.470 0.000 0.000 0.230 80 S C 1.512 176.129 174.600 0.029 0.000 1.052 80 S CA 2.263 60.462 58.200 -0.001 0.000 1.068 80 S CB -0.639 62.547 63.200 -0.024 0.000 0.918 80 S HN 0.742 nan 8.310 nan 0.000 0.448 81 E N 0.945 121.171 120.200 0.043 0.000 2.401 81 E HA -0.170 4.180 4.350 0.000 0.000 0.199 81 E C 0.551 177.229 176.600 0.131 0.000 1.023 81 E CA 1.187 57.628 56.400 0.068 0.000 0.859 81 E CB -0.235 29.507 29.700 0.070 0.000 0.780 81 E HN 0.412 nan 8.360 nan 0.000 0.523 82 D N 1.025 121.523 120.400 0.163 0.000 2.347 82 D HA 0.080 4.720 4.640 0.000 0.000 0.213 82 D C 0.614 177.104 176.300 0.317 0.000 0.985 82 D CA 0.203 54.382 54.000 0.298 0.000 0.879 82 D CB 0.070 41.016 40.800 0.244 0.000 0.919 82 D HN 0.292 nan 8.370 nan 0.000 0.526 83 I N 1.516 122.197 120.570 0.184 0.000 2.664 83 I HA 0.128 4.298 4.170 0.000 0.000 0.284 83 I C 0.656 176.857 176.117 0.140 0.000 1.154 83 I CA 0.249 61.648 61.300 0.165 0.000 1.402 83 I CB 0.122 38.163 38.000 0.068 0.000 1.395 83 I HN -0.058 nan 8.210 nan 0.000 0.545 84 A N 5.617 128.546 122.820 0.183 0.000 2.361 84 A HA 0.407 4.727 4.320 0.000 0.000 0.297 84 A C -1.454 176.143 177.584 0.021 0.000 1.036 84 A CA -0.859 51.187 52.037 0.015 0.000 0.589 84 A CB 0.670 19.559 19.000 -0.185 0.000 1.418 84 A HN 0.653 nan 8.150 nan 0.000 0.539 85 N N -0.577 118.044 118.700 -0.131 0.000 2.443 85 N HA 0.634 5.374 4.740 0.000 0.000 0.295 85 N C -1.822 173.453 175.510 -0.392 0.000 1.076 85 N CA -0.046 52.923 53.050 -0.135 0.000 0.919 85 N CB 1.014 39.442 38.487 -0.099 0.000 1.176 85 N HN 0.479 nan 8.380 nan 0.000 0.487 86 Y N 1.591 121.697 120.300 -0.324 0.000 2.350 86 Y HA 0.388 4.938 4.550 0.000 0.000 0.338 86 Y C -0.933 174.826 175.900 -0.235 0.000 0.961 86 Y CA -0.614 57.336 58.100 -0.251 0.000 1.100 86 Y CB 0.852 38.956 38.460 -0.592 0.000 1.179 86 Y HN 0.437 nan 8.280 nan 0.000 0.454 87 Y N 1.618 122.092 120.300 0.291 0.000 2.485 87 Y HA 0.600 5.150 4.550 0.000 0.000 0.345 87 Y C 0.154 176.159 175.900 0.176 0.000 0.998 87 Y CA -1.362 56.882 58.100 0.241 0.000 1.059 87 Y CB 1.447 40.013 38.460 0.176 0.000 1.234 87 Y HN 0.728 nan 8.280 nan 0.000 0.461 88 c N 1.451 120.047 118.600 -0.007 0.000 2.399 88 c HA 0.840 5.410 4.570 0.000 0.000 0.348 88 c C -0.691 173.298 174.090 -0.168 0.000 1.183 88 c CA -0.657 55.334 56.329 -0.564 0.000 2.023 88 c CB 1.485 43.281 42.510 -1.190 0.000 2.361 88 c HN 0.864 nan 8.230 nan 0.000 0.521 89 Q N 1.418 121.026 119.800 -0.319 0.000 2.320 89 Q HA 0.468 4.809 4.340 0.000 0.000 0.272 89 Q C -1.709 174.001 176.000 -0.485 0.000 1.023 89 Q CA -0.008 55.578 55.803 -0.361 0.000 0.855 89 Q CB 2.423 30.990 28.738 -0.284 0.000 1.367 89 Q HN 1.008 nan 8.270 nan 0.000 0.406 90 Q N 0.600 120.108 119.800 -0.487 0.000 2.306 90 Q HA 0.616 4.956 4.340 0.000 0.000 0.265 90 Q C -0.529 175.171 176.000 -0.501 0.000 1.022 90 Q CA -0.404 55.107 55.803 -0.488 0.000 0.853 90 Q CB 1.921 30.444 28.738 -0.358 0.000 1.327 90 Q HN 0.537 nan 8.270 nan 0.000 0.449 91 S N 0.502 115.901 115.700 -0.502 0.000 2.855 91 S HA 0.164 4.634 4.470 0.000 0.000 0.249 91 S C 0.437 174.981 174.600 -0.093 0.000 1.033 91 S CA -0.094 57.751 58.200 -0.592 0.000 1.038 91 S CB -0.242 62.475 63.200 -0.805 0.000 0.960 91 S HN 0.703 nan 8.310 nan 0.000 0.548 92 N N 1.988 120.649 118.700 -0.064 0.000 2.171 92 N HA 0.082 4.822 4.740 0.000 0.000 0.184 92 N C 0.432 176.012 175.510 0.116 0.000 1.021 92 N CA 0.881 53.953 53.050 0.036 0.000 0.854 92 N CB 0.208 38.696 38.487 0.002 0.000 0.994 92 N HN 0.397 nan 8.380 nan 0.000 0.426 93 R N -1.421 119.154 120.500 0.125 0.000 2.795 93 R HA 0.222 4.562 4.340 0.000 0.000 0.275 93 R C -1.655 174.769 176.300 0.207 0.000 0.981 93 R CA -0.874 55.324 56.100 0.164 0.000 0.917 93 R CB 1.257 31.620 30.300 0.105 0.000 1.202 93 R HN 0.127 nan 8.270 nan 0.000 0.469 94 W N 5.207 126.541 121.300 0.058 0.000 2.315 94 W HA 0.318 4.978 4.660 0.000 0.000 0.316 94 W C -1.811 174.701 176.519 -0.013 0.000 1.211 94 W CA -1.084 56.253 57.345 -0.013 0.000 1.201 94 W CB 0.784 30.200 29.460 -0.074 0.000 1.184 94 W HN 0.372 nan 8.180 nan 0.000 0.544 95 P HA 0.274 nan 4.420 nan 0.000 0.282 95 P C -0.818 176.156 177.300 -0.542 0.000 1.259 95 P CA -0.361 61.850 63.100 -1.481 0.000 0.826 95 P CB 0.945 31.626 31.700 -1.698 0.000 1.064 96 F N 0.607 120.198 119.950 -0.599 0.000 2.553 96 F HA 0.151 4.678 4.527 0.000 0.000 0.356 96 F C 1.441 176.971 175.800 -0.450 0.000 1.142 96 F CA 0.228 57.973 58.000 -0.425 0.000 1.322 96 F CB 0.658 39.424 39.000 -0.389 0.000 1.126 96 F HN 0.342 nan 8.300 nan 0.000 0.599 97 T N -0.433 113.963 114.554 -0.263 0.000 2.896 97 T HA 0.624 4.974 4.350 0.000 0.000 0.297 97 T C -1.068 173.380 174.700 -0.420 0.000 1.108 97 T CA -0.903 61.038 62.100 -0.266 0.000 1.004 97 T CB 1.880 70.665 68.868 -0.139 0.000 1.159 97 T HN 0.244 nan 8.240 nan 0.000 0.499 98 F N 0.131 120.032 119.950 -0.081 0.000 2.507 98 F HA 0.717 5.244 4.527 0.000 0.000 0.327 98 F C 1.172 176.962 175.800 -0.017 0.000 1.068 98 F CA -0.512 57.449 58.000 -0.065 0.000 0.965 98 F CB 1.794 40.739 39.000 -0.093 0.000 1.192 98 F HN 1.024 nan 8.300 nan 0.000 0.476 99 G N -0.222 108.715 108.800 0.228 0.000 2.562 99 G HA2 0.342 4.302 3.960 0.000 0.000 0.275 99 G HA3 0.342 4.302 3.960 0.000 0.000 0.275 99 G C 0.545 175.605 174.900 0.267 0.000 1.196 99 G CA -0.197 45.000 45.100 0.162 0.000 0.908 99 G HN 0.732 nan 8.290 nan 0.000 0.524 100 S N -0.997 114.815 115.700 0.187 0.000 2.607 100 S HA 0.382 4.852 4.470 0.000 0.000 0.224 100 S C 1.240 175.939 174.600 0.164 0.000 0.969 100 S CA 0.525 58.840 58.200 0.192 0.000 0.927 100 S CB -0.615 62.656 63.200 0.118 0.000 0.772 100 S HN 2.339 nan 8.310 nan 0.000 0.533 101 G N -0.219 108.598 108.800 0.029 0.000 2.721 101 G HA2 0.003 3.963 3.960 0.000 0.000 0.686 101 G HA3 0.003 3.963 3.960 0.000 0.000 0.686 101 G C -0.631 174.185 174.900 -0.140 0.000 1.236 101 G CA -0.508 44.342 45.100 -0.417 0.000 0.786 101 G HN 0.462 nan 8.290 nan 0.000 0.616 102 T N 1.878 116.388 114.554 -0.074 0.000 2.848 102 T HA 0.573 4.923 4.350 0.000 0.000 0.285 102 T C 0.049 174.871 174.700 0.203 0.000 0.995 102 T CA -0.577 61.612 62.100 0.148 0.000 0.970 102 T CB 1.743 70.842 68.868 0.385 0.000 0.976 102 T HN 0.762 nan 8.240 nan 0.000 0.441 103 K N 2.900 123.415 120.400 0.192 0.000 2.201 103 K HA 0.568 4.888 4.320 0.000 0.000 0.278 103 K C -0.921 175.860 176.600 0.302 0.000 1.027 103 K CA -0.906 55.513 56.287 0.219 0.000 0.909 103 K CB 0.522 33.103 32.500 0.135 0.000 1.062 103 K HN 0.385 nan 8.250 nan 0.000 0.465 104 L N 3.152 124.607 121.223 0.387 0.000 2.292 104 L HA 0.460 4.800 4.340 0.000 0.000 0.284 104 L C -0.625 176.368 176.870 0.205 0.000 1.065 104 L CA 0.311 55.346 54.840 0.325 0.000 0.806 104 L CB 1.016 43.345 42.059 0.449 0.000 1.175 104 L HN 0.832 nan 8.230 nan 0.000 0.431 105 E N 4.816 125.100 120.200 0.140 0.000 2.266 105 E HA 0.461 4.811 4.350 0.000 0.000 0.268 105 E C -1.567 175.097 176.600 0.106 0.000 0.879 105 E CA -0.829 55.653 56.400 0.138 0.000 0.762 105 E CB 1.477 31.266 29.700 0.149 0.000 1.199 105 E HN 0.523 nan 8.360 nan 0.000 0.422 106 I N 3.428 124.065 120.570 0.111 0.000 2.404 106 I HA 0.281 4.451 4.170 0.000 0.000 0.293 106 I C -0.268 175.898 176.117 0.082 0.000 0.992 106 I CA -0.770 60.563 61.300 0.056 0.000 1.149 106 I CB 1.383 39.384 38.000 0.001 0.000 1.315 106 I HN 0.495 nan 8.210 nan 0.000 0.446 107 K N 6.869 127.295 120.400 0.042 0.000 2.244 107 K HA 0.342 4.662 4.320 0.000 0.000 0.263 107 K C 0.200 176.708 176.600 -0.154 0.000 1.103 107 K CA -0.486 55.835 56.287 0.057 0.000 0.966 107 K CB 0.861 33.423 32.500 0.103 0.000 1.429 107 K HN 0.592 nan 8.250 nan 0.000 0.434 108 R N 0.583 120.764 120.500 -0.531 0.000 2.602 108 R HA 0.636 4.976 4.340 0.000 0.000 0.237 108 R C -0.266 175.782 176.300 -0.419 0.000 1.219 108 R CA -0.889 54.922 56.100 -0.483 0.000 1.121 108 R CB 0.431 30.418 30.300 -0.523 0.000 1.408 108 R HN 0.278 nan 8.270 nan 0.000 0.559 109 A N 1.017 123.709 122.820 -0.213 0.000 2.425 109 A HA 0.149 4.469 4.320 0.000 0.000 0.249 109 A C -0.527 177.086 177.584 0.048 0.000 1.084 109 A CA -0.551 51.457 52.037 -0.049 0.000 0.781 109 A CB -0.011 18.979 19.000 -0.017 0.000 1.019 109 A HN 0.735 nan 8.150 nan 0.000 0.490 110 D N 0.461 120.977 120.400 0.193 0.000 2.449 110 D HA 0.399 5.039 4.640 0.000 0.000 0.236 110 D C 0.111 176.565 176.300 0.256 0.000 1.149 110 D CA 1.478 55.678 54.000 0.333 0.000 0.878 110 D CB 0.895 41.855 40.800 0.267 0.000 1.198 110 D HN 0.747 nan 8.370 nan 0.000 0.446 111 A N 0.811 123.826 122.820 0.326 0.000 2.437 111 A HA 0.617 4.937 4.320 0.000 0.000 0.293 111 A C -0.383 177.306 177.584 0.175 0.000 1.038 111 A CA -0.657 51.509 52.037 0.215 0.000 0.708 111 A CB 1.397 20.502 19.000 0.176 0.000 1.251 111 A HN 0.555 nan 8.150 nan 0.000 0.409 112 A N 3.807 126.696 122.820 0.115 0.000 2.425 112 A HA 0.692 5.012 4.320 0.000 0.000 0.242 112 A C -2.150 175.438 177.584 0.007 0.000 1.077 112 A CA -1.035 51.019 52.037 0.029 0.000 0.781 112 A CB -0.345 18.693 19.000 0.063 0.000 1.020 112 A HN 0.605 nan 8.150 nan 0.000 0.494 113 P HA 0.219 nan 4.420 nan 0.000 0.278 113 P C -0.555 176.784 177.300 0.066 0.000 1.238 113 P CA -0.055 63.087 63.100 0.070 0.000 0.794 113 P CB 0.824 32.505 31.700 -0.031 0.000 0.955 114 T N 1.896 116.514 114.554 0.106 0.000 2.728 114 T HA 0.290 4.640 4.350 0.000 0.000 0.296 114 T C 0.135 174.895 174.700 0.099 0.000 0.940 114 T CA -0.242 61.908 62.100 0.084 0.000 1.013 114 T CB 0.194 69.115 68.868 0.087 0.000 0.912 114 T HN 0.087 nan 8.240 nan 0.000 0.484 115 V N 3.663 123.611 119.914 0.056 0.000 2.472 115 V HA 0.610 4.730 4.120 0.000 0.000 0.290 115 V C 0.114 176.218 176.094 0.017 0.000 1.037 115 V CA -0.631 61.696 62.300 0.045 0.000 0.908 115 V CB 1.748 33.561 31.823 -0.017 0.000 0.985 115 V HN 0.911 nan 8.190 nan 0.000 0.454 116 S N 4.663 120.378 115.700 0.025 0.000 2.571 116 S HA 0.656 5.126 4.470 0.000 0.000 0.284 116 S C -0.728 173.693 174.600 -0.297 0.000 1.128 116 S CA -0.383 57.725 58.200 -0.154 0.000 0.970 116 S CB 1.825 64.991 63.200 -0.057 0.000 1.039 116 S HN 0.694 nan 8.310 nan 0.000 0.485 117 I N 2.977 123.282 120.570 -0.441 0.000 2.474 117 I HA 0.656 4.826 4.170 0.000 0.000 0.294 117 I C -1.873 173.899 176.117 -0.575 0.000 1.005 117 I CA -1.034 60.102 61.300 -0.273 0.000 1.113 117 I CB 0.831 38.847 38.000 0.028 0.000 1.289 117 I HN 0.547 nan 8.210 nan 0.000 0.436 118 F N 7.179 127.051 119.950 -0.130 0.000 2.518 118 F HA 0.557 5.084 4.527 0.000 0.000 0.323 118 F C -2.309 173.269 175.800 -0.370 0.000 1.129 118 F CA -2.268 55.574 58.000 -0.264 0.000 0.920 118 F CB 1.303 40.139 39.000 -0.273 0.000 1.160 118 F HN 0.260 nan 8.300 nan 0.000 0.440 119 P HA 0.163 nan 4.420 nan 0.000 0.274 119 P C -2.432 174.677 177.300 -0.317 0.000 1.237 119 P CA -1.017 61.656 63.100 -0.711 0.000 0.793 119 P CB 0.037 31.185 31.700 -0.919 0.000 0.977 120 P HA 0.011 nan 4.420 nan 0.000 0.269 120 P C -0.361 176.818 177.300 -0.201 0.000 1.215 120 P CA 0.065 62.984 63.100 -0.303 0.000 0.780 120 P CB 0.356 31.763 31.700 -0.488 0.000 0.898 121 S N 0.094 115.703 115.700 -0.151 0.000 2.603 121 S HA 0.113 4.583 4.470 0.000 0.000 0.268 121 S C 1.584 176.138 174.600 -0.077 0.000 1.317 121 S CA 0.065 58.205 58.200 -0.100 0.000 1.012 121 S CB 0.372 63.520 63.200 -0.086 0.000 0.926 121 S HN 0.566 nan 8.310 nan 0.000 0.539 122 S N 1.369 117.042 115.700 -0.046 0.000 2.368 122 S HA -0.183 4.287 4.470 0.000 0.000 0.225 122 S C 1.365 175.948 174.600 -0.027 0.000 1.030 122 S CA 1.218 59.404 58.200 -0.024 0.000 0.999 122 S CB -0.915 62.279 63.200 -0.011 0.000 0.844 122 S HN 0.802 nan 8.310 nan 0.000 0.459 123 E N 1.582 121.762 120.200 -0.034 0.000 2.085 123 E HA -0.196 4.154 4.350 0.000 0.000 0.194 123 E C 2.260 178.838 176.600 -0.037 0.000 0.994 123 E CA 1.615 57.996 56.400 -0.031 0.000 0.801 123 E CB -0.389 29.290 29.700 -0.034 0.000 0.743 123 E HN 0.813 nan 8.360 nan 0.000 0.453 124 Q N 0.433 120.200 119.800 -0.055 0.000 2.016 124 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 124 Q C 2.188 178.155 176.000 -0.055 0.000 0.978 124 Q CA 1.107 56.872 55.803 -0.064 0.000 0.833 124 Q CB -0.141 28.540 28.738 -0.095 0.000 0.895 124 Q HN 0.295 nan 8.270 nan 0.000 0.427 125 L N 0.404 121.593 121.223 -0.057 0.000 2.051 125 L HA -0.245 4.096 4.340 0.000 0.000 0.214 125 L C 2.461 179.328 176.870 -0.005 0.000 1.076 125 L CA 1.730 56.555 54.840 -0.026 0.000 0.758 125 L CB -0.710 41.351 42.059 0.004 0.000 0.890 125 L HN 0.330 nan 8.230 nan 0.000 0.433 126 T N -1.044 113.505 114.554 -0.008 0.000 2.849 126 T HA -0.148 4.202 4.350 0.000 0.000 0.270 126 T C 1.825 176.522 174.700 -0.005 0.000 1.066 126 T CA 1.533 63.631 62.100 -0.003 0.000 1.130 126 T CB -0.219 68.645 68.868 -0.007 0.000 0.864 126 T HN 0.560 nan 8.240 nan 0.000 0.481 127 S N -0.022 115.671 115.700 -0.013 0.000 2.575 127 S HA 0.420 4.890 4.470 0.000 0.000 0.215 127 S C 1.645 176.240 174.600 -0.009 0.000 0.966 127 S CA 0.348 58.541 58.200 -0.012 0.000 0.911 127 S CB 0.026 63.215 63.200 -0.019 0.000 0.780 127 S HN 0.660 nan 8.310 nan 0.000 0.514 128 G N -0.138 108.659 108.800 -0.004 0.000 2.136 128 G HA2 -0.025 3.935 3.960 0.000 0.000 0.242 128 G HA3 -0.025 3.935 3.960 0.000 0.000 0.242 128 G C 0.256 175.155 174.900 -0.003 0.000 0.989 128 G CA -0.260 44.843 45.100 0.004 0.000 0.682 128 G HN 1.156 nan 8.290 nan 0.000 0.522 129 G N -1.220 107.566 108.800 -0.024 0.000 2.498 129 G HA2 0.934 4.894 3.960 0.000 0.000 0.312 129 G HA3 0.934 4.894 3.960 0.000 0.000 0.312 129 G C -0.481 174.362 174.900 -0.095 0.000 1.230 129 G CA -0.150 44.922 45.100 -0.046 0.000 0.968 129 G HN 1.706 nan 8.290 nan 0.000 0.481 130 A N 0.561 123.299 122.820 -0.137 0.000 2.530 130 A HA 0.705 5.025 4.320 0.000 0.000 0.279 130 A C -0.447 176.966 177.584 -0.285 0.000 1.109 130 A CA -0.444 51.417 52.037 -0.293 0.000 0.763 130 A CB 1.189 19.953 19.000 -0.395 0.000 1.257 130 A HN 0.744 nan 8.150 nan 0.000 0.424 131 S N 1.015 116.549 115.700 -0.276 0.000 2.449 131 S HA 0.579 5.049 4.470 0.000 0.000 0.310 131 S C -0.296 174.165 174.600 -0.231 0.000 1.096 131 S CA -0.486 57.581 58.200 -0.222 0.000 1.095 131 S CB 1.495 64.604 63.200 -0.152 0.000 1.007 131 S HN 0.670 nan 8.310 nan 0.000 0.474 132 V N 4.217 124.005 119.914 -0.210 0.000 2.328 132 V HA 0.401 4.521 4.120 0.000 0.000 0.278 132 V C -0.157 175.976 176.094 0.066 0.000 1.021 132 V CA -0.671 61.591 62.300 -0.063 0.000 0.838 132 V CB 1.178 33.002 31.823 0.001 0.000 0.999 132 V HN 0.658 nan 8.190 nan 0.000 0.447 133 V N 4.059 124.041 119.914 0.113 0.000 2.472 133 V HA 0.434 4.554 4.120 0.000 0.000 0.290 133 V C 0.022 176.230 176.094 0.191 0.000 1.037 133 V CA -0.424 61.942 62.300 0.109 0.000 0.908 133 V CB 1.700 33.440 31.823 -0.139 0.000 0.985 133 V HN 0.997 nan 8.190 nan 0.000 0.454 134 c N 6.490 125.220 118.600 0.218 0.000 2.396 134 c HA 0.741 5.311 4.570 0.000 0.000 0.321 134 c C -0.907 173.295 174.090 0.188 0.000 1.233 134 c CA -0.633 55.767 56.329 0.118 0.000 1.440 134 c CB 0.049 42.565 42.510 0.011 0.000 2.110 134 c HN 0.658 nan 8.230 nan 0.000 0.473 135 F N 6.339 126.402 119.950 0.188 0.000 2.436 135 F HA 0.633 5.160 4.527 0.000 0.000 0.340 135 F C 0.028 175.889 175.800 0.102 0.000 1.113 135 F CA -1.351 56.742 58.000 0.155 0.000 1.022 135 F CB 1.498 40.627 39.000 0.216 0.000 1.128 135 F HN 0.241 nan 8.300 nan 0.000 0.466 136 L N 4.220 125.634 121.223 0.318 0.000 2.384 136 L HA 0.353 4.693 4.340 0.000 0.000 0.261 136 L C -0.451 176.640 176.870 0.369 0.000 1.024 136 L CA -0.278 54.714 54.840 0.255 0.000 0.899 136 L CB 0.478 42.631 42.059 0.156 0.000 1.243 136 L HN 0.614 nan 8.230 nan 0.000 0.449 137 N N 3.357 122.217 118.700 0.267 0.000 2.456 137 N HA 0.317 5.057 4.740 0.000 0.000 0.296 137 N C -0.116 175.477 175.510 0.138 0.000 1.102 137 N CA -0.761 52.385 53.050 0.159 0.000 0.924 137 N CB 0.999 39.530 38.487 0.073 0.000 1.186 137 N HN 0.387 nan 8.380 nan 0.000 0.492 138 N N 1.284 119.979 118.700 -0.009 0.000 2.688 138 N HA -0.197 4.543 4.740 0.000 0.000 0.258 138 N C -1.242 174.299 175.510 0.052 0.000 1.016 138 N CA 0.924 53.952 53.050 -0.037 0.000 0.747 138 N CB -1.181 37.306 38.487 0.001 0.000 0.895 138 N HN 0.384 nan 8.380 nan 0.000 0.543 139 F N -0.950 119.052 119.950 0.087 0.000 2.557 139 F HA 0.835 5.362 4.527 0.000 0.000 0.336 139 F C -0.400 175.556 175.800 0.259 0.000 1.058 139 F CA -1.437 56.578 58.000 0.025 0.000 0.988 139 F CB 1.139 39.990 39.000 -0.249 0.000 1.275 139 F HN 0.048 nan 8.300 nan 0.000 0.488 140 Y N 1.730 122.287 120.300 0.429 0.000 2.409 140 Y HA 0.407 4.957 4.550 0.000 0.000 0.321 140 Y C -2.995 173.194 175.900 0.483 0.000 1.209 140 Y CA -2.289 56.083 58.100 0.453 0.000 1.086 140 Y CB 1.932 40.566 38.460 0.290 0.000 1.320 140 Y HN 0.563 nan 8.280 nan 0.000 0.440 141 P HA 0.048 nan 4.420 nan 0.000 0.272 141 P C -0.250 177.011 177.300 -0.066 0.000 1.254 141 P CA 0.088 62.835 63.100 -0.589 0.000 0.795 141 P CB 0.955 32.408 31.700 -0.412 0.000 1.022 142 K N -0.624 119.483 120.400 -0.487 0.000 2.288 142 K HA 0.003 4.323 4.320 0.000 0.000 0.201 142 K C 0.019 176.671 176.600 0.086 0.000 1.048 142 K CA 0.598 56.687 56.287 -0.330 0.000 0.956 142 K CB -0.375 31.387 32.500 -1.230 0.000 0.746 142 K HN 0.269 nan 8.250 nan 0.000 0.461 143 D N 2.046 122.407 120.400 -0.066 0.000 2.417 143 D HA 0.092 4.732 4.640 0.000 0.000 0.250 143 D C -0.065 176.232 176.300 -0.004 0.000 1.166 143 D CA 0.555 54.517 54.000 -0.063 0.000 0.881 143 D CB 0.950 41.669 40.800 -0.134 0.000 1.164 143 D HN 0.160 nan 8.370 nan 0.000 0.467 144 I N 1.781 122.364 120.570 0.023 0.000 2.882 144 I HA 0.181 4.351 4.170 0.000 0.000 0.298 144 I C -1.733 174.411 176.117 0.045 0.000 1.462 144 I CA -0.563 60.723 61.300 -0.024 0.000 1.000 144 I CB 2.425 40.231 38.000 -0.322 0.000 1.340 144 I HN 0.254 nan 8.210 nan 0.000 0.462 145 N N 3.781 122.483 118.700 0.003 0.000 2.225 145 N HA 0.519 5.259 4.740 0.000 0.000 0.298 145 N C -1.431 174.075 175.510 -0.008 0.000 1.076 145 N CA -0.292 52.781 53.050 0.037 0.000 0.792 145 N CB 3.309 41.809 38.487 0.022 0.000 1.498 145 N HN 0.327 nan 8.380 nan 0.000 0.474 146 V N 1.473 121.394 119.914 0.012 0.000 2.604 146 V HA 0.481 4.601 4.120 0.000 0.000 0.305 146 V C -0.755 175.308 176.094 -0.050 0.000 1.043 146 V CA -0.566 61.694 62.300 -0.066 0.000 0.888 146 V CB 1.769 33.544 31.823 -0.080 0.000 0.995 146 V HN 0.605 nan 8.190 nan 0.000 0.429 147 K N 5.536 125.854 120.400 -0.136 0.000 2.324 147 K HA 0.464 4.784 4.320 0.000 0.000 0.253 147 K C -1.834 174.666 176.600 -0.166 0.000 0.932 147 K CA -0.633 55.615 56.287 -0.064 0.000 0.799 147 K CB 1.580 34.058 32.500 -0.036 0.000 1.154 147 K HN 0.695 nan 8.250 nan 0.000 0.425 148 W N 2.885 124.185 121.300 0.000 0.000 2.570 148 W HA 0.449 5.109 4.660 0.000 0.000 0.337 148 W C -0.317 176.181 176.519 -0.035 0.000 1.067 148 W CA -0.499 56.843 57.345 -0.004 0.000 1.229 148 W CB 1.639 31.107 29.460 0.012 0.000 1.355 148 W HN 0.290 nan 8.180 nan 0.000 0.555 149 K N 2.957 123.486 120.400 0.216 0.000 2.513 149 K HA 0.495 4.815 4.320 0.000 0.000 0.251 149 K C -1.601 174.976 176.600 -0.038 0.000 0.939 149 K CA -1.004 55.313 56.287 0.051 0.000 0.793 149 K CB 2.252 34.744 32.500 -0.014 0.000 1.241 149 K HN 0.181 nan 8.250 nan 0.000 0.431 150 I N 2.738 123.203 120.570 -0.176 0.000 2.406 150 I HA 0.150 4.320 4.170 0.000 0.000 0.290 150 I C -0.267 175.657 176.117 -0.321 0.000 0.999 150 I CA -0.216 60.824 61.300 -0.433 0.000 1.124 150 I CB 1.507 39.090 38.000 -0.696 0.000 1.289 150 I HN 0.608 nan 8.210 nan 0.000 0.441 151 D N 5.493 125.714 120.400 -0.297 0.000 2.701 151 D HA -0.214 4.426 4.640 0.000 0.000 0.235 151 D C 1.290 177.525 176.300 -0.108 0.000 1.155 151 D CA 1.497 55.400 54.000 -0.161 0.000 0.649 151 D CB -0.914 39.829 40.800 -0.095 0.000 1.050 151 D HN 1.159 nan 8.370 nan 0.000 0.425 152 G N -1.334 107.403 108.800 -0.106 0.000 2.205 152 G HA2 -0.328 3.632 3.960 0.000 0.000 0.261 152 G HA3 -0.328 3.632 3.960 0.000 0.000 0.261 152 G C 0.385 175.251 174.900 -0.058 0.000 0.980 152 G CA 0.551 45.609 45.100 -0.069 0.000 0.632 152 G HN 0.560 nan 8.290 nan 0.000 0.533 153 S N 0.653 116.310 115.700 -0.072 0.000 2.442 153 S HA 0.488 4.958 4.470 0.000 0.000 0.297 153 S C 0.134 174.708 174.600 -0.043 0.000 1.131 153 S CA -0.446 57.723 58.200 -0.052 0.000 1.092 153 S CB 1.876 65.044 63.200 -0.053 0.000 0.998 153 S HN 0.519 nan 8.310 nan 0.000 0.478 154 E N 1.982 122.174 120.200 -0.013 0.000 2.502 154 E HA 0.012 4.363 4.350 0.000 0.000 0.261 154 E C 0.008 176.622 176.600 0.023 0.000 0.974 154 E CA 0.088 56.499 56.400 0.019 0.000 0.936 154 E CB 0.469 30.182 29.700 0.023 0.000 0.926 154 E HN 0.317 nan 8.360 nan 0.000 0.459 155 R N 2.464 123.005 120.500 0.069 0.000 2.803 155 R HA 0.227 4.567 4.340 0.000 0.000 0.276 155 R C -0.233 176.118 176.300 0.084 0.000 0.978 155 R CA -0.093 56.036 56.100 0.049 0.000 0.939 155 R CB 1.295 31.608 30.300 0.022 0.000 1.179 155 R HN 0.703 nan 8.270 nan 0.000 0.472 156 Q N 0.647 120.471 119.800 0.041 0.000 2.330 156 Q HA 0.277 4.617 4.340 0.000 0.000 0.254 156 Q C -0.515 175.493 176.000 0.015 0.000 0.777 156 Q CA -0.249 55.584 55.803 0.051 0.000 0.972 156 Q CB 0.675 29.445 28.738 0.052 0.000 1.236 156 Q HN 0.513 nan 8.270 nan 0.000 0.508 157 N N 0.572 119.269 118.700 -0.005 0.000 2.513 157 N HA 0.322 5.062 4.740 0.000 0.000 0.268 157 N C 0.545 176.024 175.510 -0.051 0.000 1.180 157 N CA 1.347 54.388 53.050 -0.015 0.000 0.948 157 N CB 0.969 39.452 38.487 -0.006 0.000 1.083 157 N HN 0.359 nan 8.380 nan 0.000 0.455 158 G N -0.197 108.574 108.800 -0.048 0.000 2.148 158 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 158 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 158 G C -0.383 174.438 174.900 -0.131 0.000 0.981 158 G CA 0.112 45.164 45.100 -0.079 0.000 0.670 158 G HN 0.459 nan 8.290 nan 0.000 0.528 159 V N 1.342 121.191 119.914 -0.108 0.000 2.398 159 V HA 0.699 4.819 4.120 0.000 0.000 0.286 159 V C 0.450 176.534 176.094 -0.017 0.000 1.026 159 V CA -0.555 61.673 62.300 -0.119 0.000 0.868 159 V CB 1.644 33.416 31.823 -0.085 0.000 0.982 159 V HN 0.302 nan 8.190 nan 0.000 0.443 160 L N 5.417 126.631 121.223 -0.015 0.000 2.381 160 L HA 0.619 4.959 4.340 0.000 0.000 0.274 160 L C -0.368 176.497 176.870 -0.008 0.000 0.988 160 L CA -0.538 54.310 54.840 0.012 0.000 0.824 160 L CB 2.048 44.110 42.059 0.005 0.000 1.263 160 L HN 0.561 nan 8.230 nan 0.000 0.410 161 N N 1.204 119.868 118.700 -0.061 0.000 2.443 161 N HA 0.546 5.286 4.740 0.000 0.000 0.293 161 N C -1.011 174.243 175.510 -0.428 0.000 1.159 161 N CA -0.446 52.409 53.050 -0.326 0.000 0.904 161 N CB 2.262 40.396 38.487 -0.590 0.000 1.214 161 N HN 0.438 nan 8.380 nan 0.000 0.513 162 S N 0.285 115.620 115.700 -0.608 0.000 2.566 162 S HA 0.523 4.993 4.470 0.000 0.000 0.273 162 S C -1.827 172.591 174.600 -0.304 0.000 1.157 162 S CA -0.761 57.283 58.200 -0.261 0.000 0.938 162 S CB 0.608 63.783 63.200 -0.042 0.000 1.087 162 S HN 0.419 nan 8.310 nan 0.000 0.474 163 W N 3.044 124.419 121.300 0.124 0.000 2.627 163 W HA 0.416 5.076 4.660 0.000 0.000 0.339 163 W C 0.449 177.033 176.519 0.109 0.000 1.058 163 W CA -0.828 56.604 57.345 0.144 0.000 1.223 163 W CB 1.760 31.316 29.460 0.159 0.000 1.389 163 W HN 0.746 nan 8.180 nan 0.000 0.541 164 T N -1.316 113.418 114.554 0.300 0.000 2.902 164 T HA 0.290 4.640 4.350 0.000 0.000 0.280 164 T C -0.302 174.523 174.700 0.208 0.000 0.992 164 T CA -0.508 61.694 62.100 0.171 0.000 1.015 164 T CB 1.837 70.736 68.868 0.051 0.000 1.044 164 T HN 0.158 nan 8.240 nan 0.000 0.520 165 D N 0.286 120.757 120.400 0.119 0.000 2.398 165 D HA 0.198 4.838 4.640 0.000 0.000 0.247 165 D C 0.287 176.547 176.300 -0.067 0.000 1.227 165 D CA -0.223 53.843 54.000 0.111 0.000 0.980 165 D CB 0.458 41.299 40.800 0.068 0.000 1.106 165 D HN 0.674 nan 8.370 nan 0.000 0.493 166 Q N 0.752 120.420 119.800 -0.219 0.000 2.315 166 Q HA -0.038 4.302 4.340 0.000 0.000 0.289 166 Q C -0.869 174.937 176.000 -0.324 0.000 1.044 166 Q CA 0.039 55.440 55.803 -0.670 0.000 0.920 166 Q CB 0.547 28.981 28.738 -0.507 0.000 1.214 166 Q HN 0.351 nan 8.270 nan 0.000 0.392 167 D N 0.984 121.181 120.400 -0.338 0.000 2.351 167 D HA 0.014 4.654 4.640 0.000 0.000 0.251 167 D C 0.545 176.772 176.300 -0.121 0.000 1.137 167 D CA 0.149 54.041 54.000 -0.181 0.000 0.879 167 D CB 0.904 41.604 40.800 -0.166 0.000 1.181 167 D HN 0.537 nan 8.370 nan 0.000 0.448 168 S N 3.218 118.876 115.700 -0.071 0.000 2.607 168 S HA -0.011 4.459 4.470 0.000 0.000 0.224 168 S C 1.155 175.737 174.600 -0.030 0.000 0.969 168 S CA 0.112 58.292 58.200 -0.034 0.000 0.927 168 S CB 0.015 63.210 63.200 -0.009 0.000 0.772 168 S HN 0.368 nan 8.310 nan 0.000 0.533 169 K N 1.788 122.160 120.400 -0.047 0.000 2.214 169 K HA 0.107 4.427 4.320 0.000 0.000 0.201 169 K C 0.600 177.174 176.600 -0.043 0.000 1.049 169 K CA 1.308 57.572 56.287 -0.038 0.000 0.978 169 K CB -0.198 32.278 32.500 -0.040 0.000 0.842 169 K HN 0.668 nan 8.250 nan 0.000 0.474 170 D N -1.651 118.712 120.400 -0.062 0.000 2.538 170 D HA 0.109 4.749 4.640 0.000 0.000 0.241 170 D C -0.201 176.047 176.300 -0.088 0.000 1.297 170 D CA -0.057 53.905 54.000 -0.063 0.000 0.804 170 D CB 0.483 41.252 40.800 -0.052 0.000 1.122 170 D HN -0.113 nan 8.370 nan 0.000 0.519 171 S N -0.926 114.709 115.700 -0.108 0.000 3.261 171 S HA -0.196 4.274 4.470 0.000 0.000 0.287 171 S C 0.736 175.253 174.600 -0.139 0.000 1.281 171 S CA 1.241 59.361 58.200 -0.134 0.000 1.053 171 S CB -2.588 60.536 63.200 -0.125 0.000 1.251 171 S HN 0.875 nan 8.310 nan 0.000 0.659 172 T N -1.314 113.156 114.554 -0.140 0.000 2.852 172 T HA 0.742 5.092 4.350 0.000 0.000 0.281 172 T C -0.209 174.287 174.700 -0.339 0.000 0.993 172 T CA -0.490 61.575 62.100 -0.058 0.000 0.933 172 T CB 0.836 69.682 68.868 -0.036 0.000 1.187 172 T HN 0.182 nan 8.240 nan 0.000 0.559 173 Y N -1.186 118.912 120.300 -0.337 0.000 2.602 173 Y HA 0.696 5.246 4.550 0.000 0.000 0.342 173 Y C 0.322 175.680 175.900 -0.904 0.000 1.029 173 Y CA -0.896 56.886 58.100 -0.530 0.000 1.080 173 Y CB 2.645 40.779 38.460 -0.542 0.000 1.284 173 Y HN 0.821 nan 8.280 nan 0.000 0.485 174 S N 1.897 117.390 115.700 -0.345 0.000 2.579 174 S HA 0.700 5.170 4.470 0.000 0.000 0.272 174 S C -1.535 173.165 174.600 0.166 0.000 1.141 174 S CA -0.884 57.235 58.200 -0.134 0.000 0.843 174 S CB 2.117 65.262 63.200 -0.091 0.000 1.122 174 S HN 0.621 nan 8.310 nan 0.000 0.468 175 M N 2.521 122.292 119.600 0.285 0.000 2.421 175 M HA 0.537 5.017 4.480 0.000 0.000 0.287 175 M C -1.567 174.774 176.300 0.067 0.000 1.183 175 M CA -0.423 54.932 55.300 0.093 0.000 0.916 175 M CB 2.052 34.685 32.600 0.055 0.000 1.701 175 M HN 0.786 nan 8.290 nan 0.000 0.470 176 S N 2.031 117.717 115.700 -0.024 0.000 2.503 176 S HA 0.726 5.196 4.470 0.000 0.000 0.301 176 S C -0.924 173.702 174.600 0.043 0.000 1.087 176 S CA -0.624 57.674 58.200 0.163 0.000 1.042 176 S CB 1.915 65.259 63.200 0.240 0.000 1.043 176 S HN 0.663 nan 8.310 nan 0.000 0.489 177 S N 1.763 117.570 115.700 0.177 0.000 2.659 177 S HA 0.639 5.109 4.470 0.000 0.000 0.312 177 S C -1.085 173.735 174.600 0.366 0.000 1.114 177 S CA -0.462 57.887 58.200 0.248 0.000 1.063 177 S CB 0.867 64.278 63.200 0.350 0.000 0.996 177 S HN 0.816 nan 8.310 nan 0.000 0.478 178 T N 5.321 119.975 114.554 0.166 0.000 2.791 178 T HA 0.399 4.749 4.350 0.000 0.000 0.288 178 T C -0.791 173.784 174.700 -0.208 0.000 0.999 178 T CA -0.430 61.683 62.100 0.021 0.000 0.952 178 T CB 0.985 69.852 68.868 -0.003 0.000 0.938 178 T HN 0.527 nan 8.240 nan 0.000 0.444 179 L N 4.421 125.341 121.223 -0.505 0.000 2.255 179 L HA 0.500 4.840 4.340 0.000 0.000 0.289 179 L C -0.147 176.511 176.870 -0.353 0.000 1.046 179 L CA 0.225 54.670 54.840 -0.658 0.000 0.816 179 L CB 0.383 41.691 42.059 -1.251 0.000 1.197 179 L HN 0.551 nan 8.230 nan 0.000 0.427 180 T N 6.597 121.015 114.554 -0.226 0.000 2.795 180 T HA 0.709 5.059 4.350 0.000 0.000 0.282 180 T C -0.274 174.367 174.700 -0.099 0.000 0.980 180 T CA -0.295 61.716 62.100 -0.148 0.000 1.012 180 T CB 0.867 69.674 68.868 -0.102 0.000 0.936 180 T HN 0.487 nan 8.240 nan 0.000 0.457 181 L N 1.730 122.911 121.223 -0.071 0.000 2.479 181 L HA 0.575 4.915 4.340 0.000 0.000 0.255 181 L C 0.630 177.509 176.870 0.014 0.000 1.026 181 L CA -1.370 53.473 54.840 0.005 0.000 0.842 181 L CB 2.360 44.474 42.059 0.092 0.000 1.444 181 L HN 0.662 nan 8.230 nan 0.000 0.409 182 T N -3.126 111.458 114.554 0.050 0.000 2.828 182 T HA 0.143 4.493 4.350 0.000 0.000 0.290 182 T C 0.850 175.606 174.700 0.094 0.000 1.019 182 T CA -0.491 61.638 62.100 0.048 0.000 1.031 182 T CB 1.495 70.390 68.868 0.046 0.000 1.001 182 T HN 0.732 nan 8.240 nan 0.000 0.531 183 K N 0.705 121.152 120.400 0.079 0.000 2.044 183 K HA -0.225 4.095 4.320 0.000 0.000 0.210 183 K C 1.454 178.152 176.600 0.164 0.000 1.049 183 K CA 2.255 58.620 56.287 0.131 0.000 0.927 183 K CB -0.463 32.087 32.500 0.084 0.000 0.713 183 K HN 0.704 nan 8.250 nan 0.000 0.443 184 D N 0.342 120.802 120.400 0.101 0.000 2.108 184 D HA -0.219 4.421 4.640 0.000 0.000 0.190 184 D C 1.819 178.175 176.300 0.092 0.000 0.995 184 D CA 1.760 55.804 54.000 0.074 0.000 0.834 184 D CB -0.282 40.545 40.800 0.045 0.000 0.967 184 D HN 0.314 nan 8.370 nan 0.000 0.446 185 E N -0.475 119.797 120.200 0.119 0.000 2.086 185 E HA -0.281 4.069 4.350 0.000 0.000 0.200 185 E C 2.018 178.790 176.600 0.288 0.000 1.012 185 E CA 1.192 57.692 56.400 0.167 0.000 0.812 185 E CB -0.541 29.265 29.700 0.176 0.000 0.743 185 E HN 0.473 nan 8.360 nan 0.000 0.453 186 Y N 1.193 121.600 120.300 0.179 0.000 2.224 186 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 186 Y C 1.847 177.893 175.900 0.242 0.000 1.146 186 Y CA 1.982 60.232 58.100 0.249 0.000 1.182 186 Y CB -0.073 38.441 38.460 0.091 0.000 0.983 186 Y HN 0.076 nan 8.280 nan 0.000 0.524 187 E N 0.814 121.027 120.200 0.023 0.000 2.106 187 E HA -0.186 4.164 4.350 0.000 0.000 0.192 187 E C 1.638 178.167 176.600 -0.118 0.000 0.984 187 E CA 1.460 57.804 56.400 -0.093 0.000 0.806 187 E CB -0.441 29.256 29.700 -0.006 0.000 0.750 187 E HN 0.684 nan 8.360 nan 0.000 0.458 188 R N 0.907 121.323 120.500 -0.140 0.000 2.823 188 R HA 0.107 4.447 4.340 0.000 0.000 0.250 188 R C -0.088 175.897 176.300 -0.526 0.000 1.332 188 R CA 0.207 56.138 56.100 -0.282 0.000 1.259 188 R CB -0.203 29.916 30.300 -0.302 0.000 1.225 188 R HN 0.027 nan 8.270 nan 0.000 0.545 189 H N -0.361 118.662 119.070 -0.078 0.000 2.930 189 H HA 0.186 4.742 4.556 0.000 0.000 0.371 189 H C -0.595 174.659 175.328 -0.123 0.000 1.169 189 H CA -1.003 54.963 56.048 -0.137 0.000 1.157 189 H CB 2.087 31.718 29.762 -0.217 0.000 1.789 189 H HN 0.088 nan 8.280 nan 0.000 0.547 190 N N 0.644 119.333 118.700 -0.018 0.000 2.335 190 N HA -0.035 4.705 4.740 0.000 0.000 0.197 190 N C 0.035 175.525 175.510 -0.034 0.000 1.045 190 N CA 0.288 53.327 53.050 -0.019 0.000 0.928 190 N CB 0.444 38.913 38.487 -0.030 0.000 1.118 190 N HN 0.510 nan 8.380 nan 0.000 0.471 191 S N -0.521 115.082 115.700 -0.162 0.000 2.525 191 S HA 0.411 4.881 4.470 0.000 0.000 0.290 191 S C -1.286 173.058 174.600 -0.426 0.000 1.152 191 S CA -0.656 57.418 58.200 -0.210 0.000 1.072 191 S CB 1.009 64.122 63.200 -0.145 0.000 1.027 191 S HN 0.204 nan 8.310 nan 0.000 0.500 192 Y N 0.873 120.883 120.300 -0.483 0.000 2.361 192 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 192 Y C 0.583 176.344 175.900 -0.232 0.000 0.965 192 Y CA -0.569 57.337 58.100 -0.322 0.000 1.091 192 Y CB 2.372 40.594 38.460 -0.396 0.000 1.182 192 Y HN 0.954 nan 8.280 nan 0.000 0.450 193 T N -0.350 114.246 114.554 0.071 0.000 2.900 193 T HA 0.563 4.913 4.350 0.000 0.000 0.295 193 T C -1.191 173.392 174.700 -0.195 0.000 1.044 193 T CA -0.746 61.332 62.100 -0.036 0.000 0.995 193 T CB 1.377 70.201 68.868 -0.073 0.000 1.072 193 T HN 0.776 nan 8.240 nan 0.000 0.473 194 c N 3.076 121.449 118.600 -0.378 0.000 2.351 194 c HA 0.702 5.272 4.570 0.000 0.000 0.326 194 c C -0.504 173.349 174.090 -0.395 0.000 1.272 194 c CA -0.268 55.629 56.329 -0.720 0.000 1.650 194 c CB -0.106 41.941 42.510 -0.772 0.000 2.257 194 c HN 1.002 nan 8.230 nan 0.000 0.505 195 E N 3.765 123.743 120.200 -0.369 0.000 2.191 195 E HA 0.578 4.928 4.350 0.000 0.000 0.263 195 E C -0.864 175.627 176.600 -0.182 0.000 0.881 195 E CA -0.321 55.953 56.400 -0.210 0.000 0.757 195 E CB 1.903 31.516 29.700 -0.145 0.000 1.147 195 E HN 0.798 nan 8.360 nan 0.000 0.414 196 A N 2.719 125.457 122.820 -0.137 0.000 2.271 196 A HA 0.489 4.809 4.320 0.000 0.000 0.317 196 A C -0.305 177.236 177.584 -0.072 0.000 1.245 196 A CA -0.557 51.411 52.037 -0.115 0.000 0.857 196 A CB 0.884 19.810 19.000 -0.123 0.000 1.175 196 A HN 0.463 nan 8.150 nan 0.000 0.512 197 T N 3.563 118.084 114.554 -0.056 0.000 2.756 197 T HA 0.453 4.803 4.350 0.000 0.000 0.290 197 T C -0.542 174.159 174.700 0.002 0.000 0.985 197 T CA -0.005 62.078 62.100 -0.027 0.000 0.955 197 T CB 0.056 68.905 68.868 -0.032 0.000 0.930 197 T HN 0.703 nan 8.240 nan 0.000 0.451 198 H N 2.051 121.060 119.070 -0.102 0.000 2.851 198 H HA 0.310 4.866 4.556 0.000 0.000 0.372 198 H C 0.901 176.195 175.328 -0.056 0.000 1.158 198 H CA -0.724 55.257 56.048 -0.112 0.000 1.159 198 H CB 1.899 31.570 29.762 -0.151 0.000 1.757 198 H HN 0.593 nan 8.280 nan 0.000 0.546 199 K N 1.294 121.338 120.400 -0.594 0.000 2.173 199 K HA -0.170 4.150 4.320 0.000 0.000 0.207 199 K C 1.253 177.784 176.600 -0.116 0.000 1.046 199 K CA 2.335 58.415 56.287 -0.345 0.000 0.929 199 K CB -0.089 32.158 32.500 -0.421 0.000 0.720 199 K HN 0.663 nan 8.250 nan 0.000 0.453 200 T N -2.250 112.337 114.554 0.055 0.000 3.051 200 T HA -0.024 4.326 4.350 0.000 0.000 0.269 200 T C 0.783 175.542 174.700 0.098 0.000 1.127 200 T CA 0.554 62.755 62.100 0.168 0.000 1.107 200 T CB 0.039 69.099 68.868 0.320 0.000 0.898 200 T HN 0.110 nan 8.240 nan 0.000 0.517 201 S N 0.195 115.935 115.700 0.067 0.000 2.566 201 S HA 0.421 4.892 4.470 0.000 0.000 0.273 201 S C 0.987 175.594 174.600 0.012 0.000 1.157 201 S CA -0.120 58.102 58.200 0.038 0.000 0.938 201 S CB 1.555 64.781 63.200 0.043 0.000 1.087 201 S HN 0.380 nan 8.310 nan 0.000 0.474 202 T N 1.259 115.815 114.554 0.004 0.000 2.915 202 T HA 0.074 4.424 4.350 0.000 0.000 0.269 202 T C 0.758 175.454 174.700 -0.007 0.000 1.071 202 T CA 0.776 62.873 62.100 -0.006 0.000 1.132 202 T CB -0.242 68.623 68.868 -0.005 0.000 0.878 202 T HN 0.415 nan 8.240 nan 0.000 0.479 203 S N 3.431 119.129 115.700 -0.003 0.000 2.508 203 S HA 0.511 4.982 4.470 0.000 0.000 0.284 203 S C -2.379 172.215 174.600 -0.009 0.000 1.192 203 S CA -1.287 56.908 58.200 -0.007 0.000 1.070 203 S CB 1.408 64.605 63.200 -0.005 0.000 1.004 203 S HN 0.376 nan 8.310 nan 0.000 0.493 204 P HA 0.298 nan 4.420 nan 0.000 0.274 204 P C -0.914 176.367 177.300 -0.031 0.000 1.231 204 P CA -0.366 62.718 63.100 -0.028 0.000 0.790 204 P CB 0.591 32.267 31.700 -0.040 0.000 0.951 205 I N 2.000 122.547 120.570 -0.039 0.000 2.331 205 I HA 0.251 4.421 4.170 0.000 0.000 0.292 205 I C 0.552 176.629 176.117 -0.066 0.000 0.998 205 I CA -0.814 60.461 61.300 -0.041 0.000 1.267 205 I CB 1.524 39.503 38.000 -0.035 0.000 1.386 205 I HN 0.158 nan 8.210 nan 0.000 0.476 206 V N 4.014 123.892 119.914 -0.061 0.000 2.735 206 V HA 0.690 4.810 4.120 0.000 0.000 0.310 206 V C -0.815 175.238 176.094 -0.068 0.000 1.061 206 V CA -0.689 61.562 62.300 -0.081 0.000 0.913 206 V CB 2.101 33.880 31.823 -0.072 0.000 1.005 206 V HN 0.550 nan 8.190 nan 0.000 0.428 207 K N 2.640 122.989 120.400 -0.085 0.000 2.427 207 K HA 0.796 5.116 4.320 0.000 0.000 0.252 207 K C -0.938 175.646 176.600 -0.025 0.000 0.931 207 K CA -0.374 55.881 56.287 -0.053 0.000 0.793 207 K CB 2.286 34.744 32.500 -0.070 0.000 1.211 207 K HN 0.963 nan 8.250 nan 0.000 0.426 208 S N 1.154 116.869 115.700 0.026 0.000 2.732 208 S HA 0.834 5.304 4.470 0.000 0.000 0.293 208 S C -1.251 173.458 174.600 0.181 0.000 1.159 208 S CA -0.879 57.347 58.200 0.043 0.000 0.847 208 S CB 1.357 64.544 63.200 -0.021 0.000 1.169 208 S HN 0.553 nan 8.310 nan 0.000 0.501 209 F N -0.798 119.205 119.950 0.088 0.000 2.708 209 F HA 0.662 5.189 4.527 0.000 0.000 0.309 209 F C -2.034 173.853 175.800 0.146 0.000 1.120 209 F CA -0.972 57.081 58.000 0.088 0.000 0.978 209 F CB 0.447 39.490 39.000 0.071 0.000 1.283 209 F HN 0.397 nan 8.300 nan 0.000 0.439 210 N N 2.161 121.032 118.700 0.287 0.000 2.400 210 N HA 0.413 5.153 4.740 0.000 0.000 0.288 210 N C 0.695 176.409 175.510 0.340 0.000 1.024 210 N CA -0.924 52.240 53.050 0.190 0.000 0.894 210 N CB 2.091 40.640 38.487 0.103 0.000 1.173 210 N HN 0.803 nan 8.380 nan 0.000 0.487 211 R N 1.566 122.249 120.500 0.306 0.000 2.185 211 R HA -0.195 4.145 4.340 0.000 0.000 0.247 211 R C 0.008 176.406 176.300 0.163 0.000 1.159 211 R CA 1.440 57.702 56.100 0.269 0.000 0.988 211 R CB -0.218 30.104 30.300 0.037 0.000 0.871 211 R HN 0.767 nan 8.270 nan 0.000 0.458 212 N N 0.000 118.769 118.700 0.116 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.096 53.050 0.077 0.000 0.885 212 N CB 0.000 38.515 38.487 0.047 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667