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 3gb7_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 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 2 I N 1.306 121.866 120.570 -0.016 0.000 2.880 2 I HA 0.033 4.204 4.170 0.001 0.000 0.296 2 I C 0.388 176.493 176.117 -0.020 0.000 1.220 2 I CA 0.090 61.382 61.300 -0.014 0.000 1.435 2 I CB 0.001 37.983 38.000 -0.030 0.000 1.339 2 I HN 0.384 nan 8.210 nan 0.000 0.583 3 L N 7.510 128.731 121.223 -0.003 0.000 2.316 3 L HA 0.441 4.781 4.340 0.001 0.000 0.280 3 L C -0.648 176.227 176.870 0.010 0.000 1.006 3 L CA -0.144 54.699 54.840 0.005 0.000 0.836 3 L CB 0.913 42.983 42.059 0.018 0.000 1.221 3 L HN 0.358 nan 8.230 nan 0.000 0.418 4 L N 4.850 126.073 121.223 0.001 0.000 2.264 4 L HA 0.485 4.825 4.340 0.001 0.000 0.289 4 L C -0.038 176.857 176.870 0.042 0.000 1.044 4 L CA -0.317 54.524 54.840 0.002 0.000 0.807 4 L CB 1.233 43.258 42.059 -0.057 0.000 1.192 4 L HN 0.536 nan 8.230 nan 0.000 0.425 5 T N 2.974 117.566 114.554 0.064 0.000 2.758 5 T HA 0.298 4.648 4.350 0.001 0.000 0.285 5 T C -0.209 174.557 174.700 0.111 0.000 0.981 5 T CA -0.437 61.712 62.100 0.082 0.000 0.965 5 T CB 1.132 70.044 68.868 0.074 0.000 0.927 5 T HN 0.486 nan 8.240 nan 0.000 0.448 6 Q N 2.227 122.101 119.800 0.123 0.000 2.462 6 Q HA 0.512 4.853 4.340 0.001 0.000 0.247 6 Q C -0.635 175.450 176.000 0.141 0.000 1.044 6 Q CA -0.399 55.503 55.803 0.164 0.000 0.803 6 Q CB 1.371 30.221 28.738 0.186 0.000 1.190 6 Q HN 0.534 nan 8.270 nan 0.000 0.507 7 S N 2.912 118.691 115.700 0.132 0.000 2.526 7 S HA 0.664 5.134 4.470 0.001 0.000 0.293 7 S C -2.345 172.310 174.600 0.092 0.000 1.092 7 S CA -1.406 56.853 58.200 0.098 0.000 0.980 7 S CB 1.071 64.316 63.200 0.074 0.000 1.048 7 S HN 0.395 nan 8.310 nan 0.000 0.483 8 P HA 0.307 nan 4.420 nan 0.000 0.274 8 P C 0.216 177.566 177.300 0.084 0.000 1.256 8 P CA -0.386 62.749 63.100 0.058 0.000 0.795 8 P CB 0.760 32.476 31.700 0.027 0.000 1.038 9 A N 1.083 123.947 122.820 0.073 0.000 2.072 9 A HA 0.171 4.491 4.320 0.001 0.000 0.216 9 A C 1.227 178.864 177.584 0.088 0.000 1.156 9 A CA 0.739 52.825 52.037 0.082 0.000 0.701 9 A CB -0.405 18.634 19.000 0.065 0.000 0.816 9 A HN 0.530 nan 8.150 nan 0.000 0.458 10 I N -0.690 119.923 120.570 0.072 0.000 2.730 10 I HA 0.475 4.645 4.170 0.001 0.000 0.298 10 I C -1.529 174.612 176.117 0.041 0.000 1.089 10 I CA -0.887 60.457 61.300 0.073 0.000 1.041 10 I CB 2.306 40.343 38.000 0.061 0.000 1.235 10 I HN 0.015 nan 8.210 nan 0.000 0.423 11 L N 3.618 124.859 121.223 0.031 0.000 2.438 11 L HA 0.497 4.838 4.340 0.001 0.000 0.270 11 L C -0.779 176.074 176.870 -0.028 0.000 0.972 11 L CA -0.013 54.797 54.840 -0.050 0.000 0.831 11 L CB 2.095 44.037 42.059 -0.194 0.000 1.273 11 L HN 0.473 nan 8.230 nan 0.000 0.405 12 S N 2.875 118.555 115.700 -0.033 0.000 2.449 12 S HA 0.849 5.320 4.470 0.001 0.000 0.310 12 S C -0.932 173.646 174.600 -0.036 0.000 1.096 12 S CA -0.503 57.695 58.200 -0.004 0.000 1.095 12 S CB 1.752 64.967 63.200 0.025 0.000 1.007 12 S HN 0.466 nan 8.310 nan 0.000 0.474 13 V N 2.689 122.583 119.914 -0.033 0.000 3.114 13 V HA 0.642 4.763 4.120 0.001 0.000 0.308 13 V C -0.774 175.296 176.094 -0.039 0.000 1.168 13 V CA -0.531 61.736 62.300 -0.055 0.000 1.015 13 V CB 2.629 34.392 31.823 -0.100 0.000 1.050 13 V HN 0.812 nan 8.190 nan 0.000 0.433 14 S N 4.688 120.361 115.700 -0.045 0.000 2.554 14 S HA 0.541 5.011 4.470 0.001 0.000 0.278 14 S C -2.721 171.847 174.600 -0.054 0.000 1.242 14 S CA -0.922 57.252 58.200 -0.043 0.000 1.051 14 S CB 1.427 64.608 63.200 -0.033 0.000 0.986 14 S HN 0.714 nan 8.310 nan 0.000 0.502 15 P HA 0.083 nan 4.420 nan 0.000 0.259 15 P C 0.987 178.253 177.300 -0.056 0.000 1.163 15 P CA 1.307 64.371 63.100 -0.060 0.000 0.760 15 P CB -0.002 31.660 31.700 -0.062 0.000 0.762 16 G N 1.732 110.494 108.800 -0.063 0.000 2.268 16 G HA2 -0.254 3.706 3.960 0.001 0.000 0.240 16 G HA3 -0.254 3.706 3.960 0.001 0.000 0.240 16 G C 0.400 175.259 174.900 -0.069 0.000 1.010 16 G CA 0.224 45.286 45.100 -0.062 0.000 0.618 16 G HN 0.627 nan 8.290 nan 0.000 0.516 17 E N 0.825 120.983 120.200 -0.071 0.000 2.391 17 E HA 0.539 4.889 4.350 0.001 0.000 0.255 17 E C 0.769 177.311 176.600 -0.097 0.000 1.187 17 E CA -0.519 55.835 56.400 -0.076 0.000 0.941 17 E CB 0.283 29.939 29.700 -0.073 0.000 1.010 17 E HN 0.471 nan 8.360 nan 0.000 0.458 18 R N 1.830 122.271 120.500 -0.098 0.000 2.297 18 R HA 0.477 4.817 4.340 0.001 0.000 0.308 18 R C -1.224 174.991 176.300 -0.143 0.000 1.029 18 R CA -0.591 55.440 56.100 -0.116 0.000 0.929 18 R CB 0.952 31.195 30.300 -0.096 0.000 1.046 18 R HN 0.370 nan 8.270 nan 0.000 0.461 19 V N 2.785 122.589 119.914 -0.183 0.000 2.960 19 V HA 0.634 4.754 4.120 0.001 0.000 0.315 19 V C -1.216 174.702 176.094 -0.293 0.000 1.087 19 V CA -0.355 61.782 62.300 -0.271 0.000 0.982 19 V CB 2.618 34.229 31.823 -0.354 0.000 1.039 19 V HN 0.927 nan 8.190 nan 0.000 0.437 20 S N 4.342 119.807 115.700 -0.391 0.000 2.575 20 S HA 0.701 5.172 4.470 0.001 0.000 0.278 20 S C -1.369 173.008 174.600 -0.372 0.000 1.139 20 S CA -0.289 57.745 58.200 -0.275 0.000 0.954 20 S CB 1.309 64.427 63.200 -0.138 0.000 1.054 20 S HN 0.516 nan 8.310 nan 0.000 0.483 21 F N 1.399 121.233 119.950 -0.193 0.000 2.450 21 F HA 0.683 5.211 4.527 0.001 0.000 0.332 21 F C 0.856 176.674 175.800 0.030 0.000 1.093 21 F CA -0.708 57.230 58.000 -0.104 0.000 1.003 21 F CB 1.629 40.521 39.000 -0.179 0.000 1.151 21 F HN 0.442 nan 8.300 nan 0.000 0.474 22 S N 1.523 117.408 115.700 0.308 0.000 2.549 22 S HA 0.713 5.184 4.470 0.001 0.000 0.297 22 S C -1.192 173.657 174.600 0.414 0.000 1.115 22 S CA -0.461 57.928 58.200 0.315 0.000 1.059 22 S CB 1.158 64.466 63.200 0.180 0.000 1.046 22 S HN 0.869 nan 8.310 nan 0.000 0.506 23 c N 4.929 123.785 118.600 0.427 0.000 2.608 23 c HA 0.911 5.481 4.570 0.001 0.000 0.325 23 c C -1.525 172.741 174.090 0.293 0.000 1.147 23 c CA -0.664 55.852 56.329 0.313 0.000 1.359 23 c CB 0.708 43.334 42.510 0.195 0.000 1.912 23 c HN 1.073 nan 8.230 nan 0.000 0.466 24 R N 4.413 125.033 120.500 0.199 0.000 2.574 24 R HA 0.842 5.183 4.340 0.001 0.000 0.288 24 R C -0.873 175.513 176.300 0.144 0.000 1.004 24 R CA -0.238 55.976 56.100 0.191 0.000 0.895 24 R CB 0.738 31.114 30.300 0.126 0.000 1.191 24 R HN 1.002 nan 8.270 nan 0.000 0.444 25 A N 1.507 124.431 122.820 0.172 0.000 2.304 25 A HA 0.435 4.756 4.320 0.001 0.000 0.301 25 A C 0.809 178.441 177.584 0.080 0.000 1.132 25 A CA -0.257 51.843 52.037 0.105 0.000 0.819 25 A CB 0.817 19.893 19.000 0.126 0.000 1.094 25 A HN 1.058 nan 8.150 nan 0.000 0.492 26 S N 0.573 116.303 115.700 0.051 0.000 2.595 26 S HA 0.040 4.511 4.470 0.001 0.000 0.235 26 S C 0.496 175.122 174.600 0.043 0.000 0.974 26 S CA 0.971 59.196 58.200 0.043 0.000 0.942 26 S CB -0.663 62.556 63.200 0.031 0.000 0.766 26 S HN 0.963 nan 8.310 nan 0.000 0.536 27 Q N -0.928 118.904 119.800 0.053 0.000 2.687 27 Q HA 0.502 4.843 4.340 0.001 0.000 0.295 27 Q C -1.171 174.873 176.000 0.073 0.000 0.920 27 Q CA -0.928 54.906 55.803 0.053 0.000 0.766 27 Q CB 0.727 29.490 28.738 0.042 0.000 1.467 27 Q HN -0.019 nan 8.270 nan 0.000 0.415 28 S N 0.721 116.461 115.700 0.067 0.000 2.481 28 S HA 0.239 4.710 4.470 0.001 0.000 0.282 28 S C 0.668 175.326 174.600 0.097 0.000 1.243 28 S CA -0.393 57.856 58.200 0.082 0.000 1.078 28 S CB -0.361 62.873 63.200 0.056 0.000 0.916 28 S HN 0.568 nan 8.310 nan 0.000 0.495 29 I N 2.756 123.416 120.570 0.150 0.000 4.081 29 I HA 0.474 4.644 4.170 0.001 0.000 0.333 29 I C 1.133 177.339 176.117 0.149 0.000 1.413 29 I CA -0.201 61.170 61.300 0.118 0.000 1.110 29 I CB -0.618 37.409 38.000 0.044 0.000 1.082 29 I HN 0.814 nan 8.210 nan 0.000 0.402 30 G N 3.094 112.005 108.800 0.184 0.000 2.557 30 G HA2 -0.390 3.570 3.960 0.001 0.000 0.292 30 G HA3 -0.390 3.570 3.960 0.001 0.000 0.292 30 G C 0.702 175.775 174.900 0.287 0.000 1.162 30 G CA 0.987 46.189 45.100 0.170 0.000 0.964 30 G HN 0.630 nan 8.290 nan 0.000 0.541 31 T N -2.232 112.469 114.554 0.245 0.000 3.111 31 T HA 0.389 4.740 4.350 0.001 0.000 0.284 31 T C 0.003 174.770 174.700 0.111 0.000 0.983 31 T CA 0.890 63.176 62.100 0.311 0.000 0.900 31 T CB 0.534 69.561 68.868 0.265 0.000 1.132 31 T HN 0.373 nan 8.240 nan 0.000 0.531 32 D N 2.189 122.590 120.400 0.001 0.000 2.540 32 D HA 0.383 5.024 4.640 0.001 0.000 0.237 32 D C -0.619 175.245 176.300 -0.727 0.000 1.181 32 D CA 0.111 53.958 54.000 -0.256 0.000 1.119 32 D CB -0.020 40.724 40.800 -0.093 0.000 1.119 32 D HN 0.351 nan 8.370 nan 0.000 0.498 33 I N 1.789 121.765 120.570 -0.990 0.000 2.656 33 I HA 0.229 4.400 4.170 0.001 0.000 0.292 33 I C -1.168 174.285 176.117 -1.106 0.000 1.144 33 I CA -0.637 59.978 61.300 -1.141 0.000 1.038 33 I CB 1.756 38.907 38.000 -1.416 0.000 1.244 33 I HN 0.150 nan 8.210 nan 0.000 0.420 34 H N 4.377 123.084 119.070 -0.605 0.000 2.865 34 H HA 0.349 4.905 4.556 0.001 0.000 0.362 34 H C -1.689 173.276 175.328 -0.606 0.000 1.114 34 H CA -0.637 55.103 56.048 -0.512 0.000 1.208 34 H CB 1.155 30.615 29.762 -0.503 0.000 1.727 34 H HN 0.503 nan 8.280 nan 0.000 0.534 35 W N 1.768 122.900 121.300 -0.280 0.000 2.570 35 W HA 0.501 5.162 4.660 0.001 0.000 0.337 35 W C -0.736 175.485 176.519 -0.496 0.000 1.067 35 W CA -0.449 56.764 57.345 -0.220 0.000 1.229 35 W CB 1.052 30.450 29.460 -0.104 0.000 1.355 35 W HN 0.400 nan 8.180 nan 0.000 0.555 36 Y N 0.773 121.246 120.300 0.289 0.000 2.512 36 Y HA 0.348 4.898 4.550 0.001 0.000 0.348 36 Y C -0.117 175.807 175.900 0.040 0.000 0.990 36 Y CA -1.416 56.762 58.100 0.130 0.000 1.033 36 Y CB 2.058 40.587 38.460 0.115 0.000 1.259 36 Y HN 0.288 nan 8.280 nan 0.000 0.461 37 Q N 2.451 122.266 119.800 0.024 0.000 2.309 37 Q HA 0.437 4.777 4.340 0.001 0.000 0.264 37 Q C -1.544 174.369 176.000 -0.145 0.000 1.008 37 Q CA -0.872 54.759 55.803 -0.286 0.000 0.853 37 Q CB 2.060 30.579 28.738 -0.364 0.000 1.314 37 Q HN 0.826 nan 8.270 nan 0.000 0.448 38 Q N 3.882 123.566 119.800 -0.193 0.000 2.350 38 Q HA 0.338 4.679 4.340 0.001 0.000 0.255 38 Q C -1.239 174.708 176.000 -0.088 0.000 0.951 38 Q CA -0.405 55.353 55.803 -0.074 0.000 0.751 38 Q CB 1.353 30.113 28.738 0.038 0.000 1.296 38 Q HN 0.639 nan 8.270 nan 0.000 0.453 39 R N 0.779 121.236 120.500 -0.071 0.000 2.541 39 R HA 0.382 4.722 4.340 0.001 0.000 0.263 39 R C -0.188 176.098 176.300 -0.024 0.000 1.112 39 R CA -0.565 55.507 56.100 -0.046 0.000 1.170 39 R CB 0.600 30.878 30.300 -0.036 0.000 1.167 39 R HN 0.490 nan 8.270 nan 0.000 0.582 40 T N 3.006 117.552 114.554 -0.014 0.000 2.831 40 T HA -0.040 4.310 4.350 0.001 0.000 0.291 40 T C 0.507 175.200 174.700 -0.011 0.000 0.981 40 T CA 0.361 62.458 62.100 -0.005 0.000 1.174 40 T CB -0.199 68.667 68.868 -0.003 0.000 0.929 40 T HN 0.581 nan 8.240 nan 0.000 0.532 41 N N 0.562 119.256 118.700 -0.009 0.000 2.753 41 N HA -0.138 4.603 4.740 0.001 0.000 0.251 41 N C 0.412 175.908 175.510 -0.025 0.000 1.097 41 N CA 1.348 54.389 53.050 -0.016 0.000 0.786 41 N CB -1.175 37.304 38.487 -0.013 0.000 1.137 41 N HN 0.826 nan 8.380 nan 0.000 0.566 42 G N -0.824 107.959 108.800 -0.028 0.000 2.552 42 G HA2 0.667 4.627 3.960 0.001 0.000 0.324 42 G HA3 0.667 4.627 3.960 0.001 0.000 0.324 42 G C -0.011 174.861 174.900 -0.046 0.000 1.217 42 G CA 0.205 45.285 45.100 -0.034 0.000 0.989 42 G HN 0.218 nan 8.290 nan 0.000 0.490 43 S N -0.224 115.446 115.700 -0.049 0.000 2.713 43 S HA 0.679 5.149 4.470 0.001 0.000 0.283 43 S C -2.743 171.821 174.600 -0.060 0.000 1.161 43 S CA -1.184 56.976 58.200 -0.066 0.000 0.999 43 S CB 1.560 64.723 63.200 -0.061 0.000 1.039 43 S HN 0.346 nan 8.310 nan 0.000 0.548 44 P HA 0.313 nan 4.420 nan 0.000 0.269 44 P C -0.733 176.592 177.300 0.043 0.000 1.215 44 P CA -0.270 62.809 63.100 -0.035 0.000 0.780 44 P CB 0.367 31.976 31.700 -0.152 0.000 0.898 45 R N 2.569 123.127 120.500 0.098 0.000 2.502 45 R HA 0.375 4.716 4.340 0.001 0.000 0.300 45 R C -0.735 175.617 176.300 0.087 0.000 0.984 45 R CA -0.824 55.317 56.100 0.069 0.000 0.882 45 R CB 0.834 31.119 30.300 -0.024 0.000 1.180 45 R HN 0.474 nan 8.270 nan 0.000 0.444 46 L N 6.359 127.622 121.223 0.066 0.000 2.559 46 L HA -0.006 4.334 4.340 0.001 0.000 0.274 46 L C 0.265 177.023 176.870 -0.188 0.000 1.205 46 L CA 0.492 55.228 54.840 -0.173 0.000 0.907 46 L CB 0.622 42.597 42.059 -0.139 0.000 1.153 46 L HN 0.865 nan 8.230 nan 0.000 0.490 47 L N 5.679 126.761 121.223 -0.235 0.000 2.577 47 L HA 0.301 4.642 4.340 0.001 0.000 0.225 47 L C 0.001 176.796 176.870 -0.125 0.000 1.053 47 L CA 0.170 54.872 54.840 -0.229 0.000 0.866 47 L CB 0.659 42.535 42.059 -0.305 0.000 1.132 47 L HN 0.485 nan 8.230 nan 0.000 0.486 48 I N 0.670 121.205 120.570 -0.058 0.000 2.775 48 I HA 0.226 4.397 4.170 0.001 0.000 0.295 48 I C -1.038 175.106 176.117 0.045 0.000 1.287 48 I CA -0.444 60.886 61.300 0.050 0.000 1.029 48 I CB 2.287 40.385 38.000 0.162 0.000 1.282 48 I HN 0.088 nan 8.210 nan 0.000 0.426 49 K N 3.790 124.238 120.400 0.082 0.000 2.375 49 K HA 0.575 4.895 4.320 0.001 0.000 0.249 49 K C -1.150 175.606 176.600 0.260 0.000 0.942 49 K CA -0.639 55.722 56.287 0.124 0.000 0.806 49 K CB 1.840 34.307 32.500 -0.054 0.000 1.227 49 K HN 0.372 nan 8.250 nan 0.000 0.430 50 Y N 0.984 121.471 120.300 0.312 0.000 3.168 50 Y HA -0.340 4.211 4.550 0.001 0.000 0.207 50 Y C 1.078 177.029 175.900 0.085 0.000 1.280 50 Y CA 1.141 59.294 58.100 0.089 0.000 1.235 50 Y CB -2.397 36.133 38.460 0.117 0.000 1.370 50 Y HN 1.090 nan 8.280 nan 0.000 0.537 51 A N -1.672 121.241 122.820 0.156 0.000 3.292 51 A HA -0.422 3.899 4.320 0.001 0.000 0.241 51 A C 1.871 179.628 177.584 0.288 0.000 0.569 51 A CA 3.285 55.497 52.037 0.291 0.000 1.149 51 A CB -2.072 17.174 19.000 0.411 0.000 1.321 51 A HN 1.658 nan 8.150 nan 0.000 0.679 52 S N -1.436 114.400 115.700 0.227 0.000 2.653 52 S HA 0.334 4.805 4.470 0.001 0.000 0.259 52 S C 0.151 174.835 174.600 0.139 0.000 1.076 52 S CA 0.668 58.968 58.200 0.168 0.000 1.051 52 S CB 0.058 63.340 63.200 0.136 0.000 0.994 52 S HN 0.638 nan 8.310 nan 0.000 0.552 53 E N 2.833 123.129 120.200 0.160 0.000 2.415 53 E HA 0.268 4.619 4.350 0.001 0.000 0.263 53 E C -0.476 176.184 176.600 0.100 0.000 0.995 53 E CA 0.010 56.488 56.400 0.129 0.000 0.915 53 E CB 0.610 30.409 29.700 0.165 0.000 0.951 53 E HN 0.398 nan 8.360 nan 0.000 0.449 54 S N 2.916 118.660 115.700 0.074 0.000 2.617 54 S HA 0.324 4.794 4.470 0.001 0.000 0.269 54 S C 0.185 174.807 174.600 0.036 0.000 1.292 54 S CA -0.675 57.558 58.200 0.055 0.000 1.010 54 S CB 0.740 63.972 63.200 0.054 0.000 0.944 54 S HN 0.306 nan 8.310 nan 0.000 0.536 55 I N 1.304 121.884 120.570 0.017 0.000 2.603 55 I HA 0.304 4.474 4.170 0.001 0.000 0.300 55 I C 0.362 176.483 176.117 0.007 0.000 1.017 55 I CA -0.652 60.648 61.300 0.000 0.000 1.098 55 I CB 1.651 39.632 38.000 -0.032 0.000 1.279 55 I HN 0.472 nan 8.210 nan 0.000 0.437 56 S N 3.136 118.840 115.700 0.007 0.000 2.516 56 S HA 0.408 4.879 4.470 0.001 0.000 0.282 56 S C 1.027 175.631 174.600 0.007 0.000 1.286 56 S CA 0.628 58.834 58.200 0.011 0.000 1.066 56 S CB 0.640 63.846 63.200 0.009 0.000 0.884 56 S HN 1.097 nan 8.310 nan 0.000 0.491 57 G N 2.670 111.479 108.800 0.015 0.000 2.232 57 G HA2 -0.187 3.773 3.960 0.001 0.000 0.226 57 G HA3 -0.187 3.773 3.960 0.001 0.000 0.226 57 G C 0.018 174.932 174.900 0.023 0.000 0.996 57 G CA -0.571 44.538 45.100 0.015 0.000 0.626 57 G HN 0.574 nan 8.290 nan 0.000 0.509 58 I N 2.416 122.999 120.570 0.023 0.000 2.371 58 I HA 0.327 4.497 4.170 0.001 0.000 0.290 58 I C -1.767 174.429 176.117 0.132 0.000 1.028 58 I CA -2.851 58.472 61.300 0.040 0.000 1.345 58 I CB 0.454 38.433 38.000 -0.036 0.000 1.407 58 I HN -0.126 nan 8.210 nan 0.000 0.501 59 P HA -0.037 nan 4.420 nan 0.000 0.260 59 P C 1.029 178.452 177.300 0.205 0.000 1.172 59 P CA 0.285 63.513 63.100 0.214 0.000 0.760 59 P CB 0.406 32.269 31.700 0.272 0.000 0.773 60 S N 3.947 119.708 115.700 0.102 0.000 2.484 60 S HA -0.256 4.215 4.470 0.001 0.000 0.250 60 S C 1.374 175.996 174.600 0.036 0.000 0.995 60 S CA 0.892 59.134 58.200 0.069 0.000 0.967 60 S CB -0.646 62.575 63.200 0.036 0.000 0.752 60 S HN 0.608 nan 8.310 nan 0.000 0.517 61 R N -0.518 119.972 120.500 -0.016 0.000 2.313 61 R HA 0.222 4.563 4.340 0.001 0.000 0.199 61 R C -0.599 175.570 176.300 -0.219 0.000 0.958 61 R CA 0.003 56.018 56.100 -0.143 0.000 1.047 61 R CB -0.404 29.755 30.300 -0.235 0.000 0.955 61 R HN 0.413 nan 8.270 nan 0.000 0.481 62 F N 2.201 122.141 119.950 -0.016 0.000 2.411 62 F HA 0.290 4.818 4.527 0.001 0.000 0.350 62 F C 0.609 176.385 175.800 -0.039 0.000 1.114 62 F CA -0.210 57.770 58.000 -0.034 0.000 1.135 62 F CB 1.664 40.653 39.000 -0.019 0.000 1.120 62 F HN 0.077 nan 8.300 nan 0.000 0.495 63 S N 1.768 117.538 115.700 0.117 0.000 2.651 63 S HA 0.976 5.446 4.470 0.001 0.000 0.279 63 S C -0.702 173.904 174.600 0.009 0.000 1.148 63 S CA -0.705 57.530 58.200 0.058 0.000 0.837 63 S CB 1.923 65.139 63.200 0.026 0.000 1.138 63 S HN 0.928 nan 8.310 nan 0.000 0.478 64 G N 0.010 108.833 108.800 0.039 0.000 2.659 64 G HA2 0.736 4.697 3.960 0.001 0.000 0.296 64 G HA3 0.736 4.697 3.960 0.001 0.000 0.296 64 G C -0.960 174.009 174.900 0.114 0.000 1.369 64 G CA -0.315 44.819 45.100 0.057 0.000 0.937 64 G HN 1.695 nan 8.290 nan 0.000 0.485 65 S N -0.984 114.809 115.700 0.154 0.000 2.596 65 S HA 0.971 5.441 4.470 0.001 0.000 0.270 65 S C -0.123 174.570 174.600 0.155 0.000 1.155 65 S CA 0.065 58.343 58.200 0.131 0.000 0.827 65 S CB 1.774 65.011 63.200 0.061 0.000 1.130 65 S HN 2.694 nan 8.310 nan 0.000 0.467 66 G N 0.096 108.923 108.800 0.046 0.000 2.347 66 G HA2 0.493 4.454 3.960 0.001 0.000 0.477 66 G HA3 0.493 4.454 3.960 0.001 0.000 0.477 66 G C -0.658 174.080 174.900 -0.270 0.000 1.349 66 G CA 0.219 45.208 45.100 -0.185 0.000 1.000 66 G HN 2.392 nan 8.290 nan 0.000 0.605 67 S N -1.757 113.569 115.700 -0.624 0.000 2.636 67 S HA 0.875 5.346 4.470 0.001 0.000 0.266 67 S C 1.328 175.661 174.600 -0.445 0.000 1.147 67 S CA 0.714 58.710 58.200 -0.339 0.000 0.815 67 S CB 1.104 64.249 63.200 -0.091 0.000 1.119 67 S HN 2.972 nan 8.310 nan 0.000 0.470 68 G N 1.585 110.337 108.800 -0.079 0.000 3.773 68 G HA2 -0.426 3.534 3.960 0.001 0.000 0.355 68 G HA3 -0.426 3.534 3.960 0.001 0.000 0.355 68 G C 1.028 175.971 174.900 0.071 0.000 1.323 68 G CA 2.413 47.511 45.100 -0.002 0.000 1.103 68 G HN 2.314 nan 8.290 nan 0.000 0.716 69 T N -3.308 111.212 114.554 -0.057 0.000 2.986 69 T HA 0.378 4.728 4.350 0.001 0.000 0.264 69 T C 0.078 174.780 174.700 0.004 0.000 0.964 69 T CA 0.934 63.080 62.100 0.077 0.000 0.895 69 T CB 0.783 69.687 68.868 0.061 0.000 1.163 69 T HN 0.432 nan 8.240 nan 0.000 0.517 70 D N 1.204 121.417 120.400 -0.311 0.000 2.425 70 D HA 0.499 5.139 4.640 0.001 0.000 0.240 70 D C -1.427 174.549 176.300 -0.540 0.000 1.080 70 D CA -0.237 53.619 54.000 -0.241 0.000 0.836 70 D CB 1.364 42.084 40.800 -0.134 0.000 1.125 70 D HN 0.238 nan 8.370 nan 0.000 0.525 71 F N 0.352 120.381 119.950 0.131 0.000 2.546 71 F HA 0.422 4.950 4.527 0.001 0.000 0.320 71 F C 0.620 176.598 175.800 0.296 0.000 1.076 71 F CA -0.570 57.556 58.000 0.211 0.000 0.928 71 F CB 2.294 41.435 39.000 0.236 0.000 1.189 71 F HN -0.096 nan 8.300 nan 0.000 0.465 72 T N 3.314 118.118 114.554 0.415 0.000 2.921 72 T HA 0.525 4.876 4.350 0.001 0.000 0.297 72 T C -1.657 173.062 174.700 0.033 0.000 1.013 72 T CA -0.466 61.771 62.100 0.228 0.000 0.990 72 T CB 1.694 70.621 68.868 0.098 0.000 1.023 72 T HN 0.451 nan 8.240 nan 0.000 0.447 73 L N 2.902 123.939 121.223 -0.311 0.000 2.305 73 L HA 0.780 5.121 4.340 0.001 0.000 0.284 73 L C -0.461 176.279 176.870 -0.217 0.000 1.013 73 L CA 0.156 54.593 54.840 -0.672 0.000 0.819 73 L CB 1.340 42.282 42.059 -1.861 0.000 1.227 73 L HN 0.576 nan 8.230 nan 0.000 0.417 74 S N 5.168 120.794 115.700 -0.123 0.000 2.621 74 S HA 0.762 5.233 4.470 0.001 0.000 0.302 74 S C -0.611 173.944 174.600 -0.075 0.000 1.093 74 S CA -0.480 57.682 58.200 -0.064 0.000 1.017 74 S CB 1.465 64.624 63.200 -0.069 0.000 1.077 74 S HN 0.540 nan 8.310 nan 0.000 0.517 75 I N 2.557 123.045 120.570 -0.137 0.000 2.503 75 I HA 0.271 4.442 4.170 0.001 0.000 0.282 75 I C -1.016 174.958 176.117 -0.239 0.000 1.059 75 I CA -0.645 60.481 61.300 -0.290 0.000 1.081 75 I CB 1.580 39.363 38.000 -0.363 0.000 1.210 75 I HN 0.415 nan 8.210 nan 0.000 0.450 76 N N 3.298 121.868 118.700 -0.217 0.000 2.431 76 N HA 0.174 4.914 4.740 0.001 0.000 0.265 76 N C 0.419 175.833 175.510 -0.160 0.000 1.184 76 N CA 0.777 53.734 53.050 -0.155 0.000 0.943 76 N CB 0.659 39.077 38.487 -0.114 0.000 1.080 76 N HN 0.596 nan 8.380 nan 0.000 0.477 77 S N 0.797 116.418 115.700 -0.130 0.000 3.909 77 S HA -0.145 4.326 4.470 0.001 0.000 0.326 77 S C -0.384 174.144 174.600 -0.119 0.000 1.083 77 S CA -0.128 58.005 58.200 -0.112 0.000 0.939 77 S CB -1.387 61.757 63.200 -0.094 0.000 0.886 77 S HN 0.407 nan 8.310 nan 0.000 0.496 78 V N 1.582 121.420 119.914 -0.127 0.000 2.717 78 V HA -0.061 4.059 4.120 0.001 0.000 0.302 78 V C 1.172 177.222 176.094 -0.072 0.000 1.097 78 V CA 1.178 63.414 62.300 -0.106 0.000 1.262 78 V CB -0.053 31.718 31.823 -0.087 0.000 0.846 78 V HN 0.573 nan 8.190 nan 0.000 0.485 79 E N 2.868 123.035 120.200 -0.056 0.000 2.950 79 E HA 0.369 4.720 4.350 0.001 0.000 0.234 79 E C 1.071 177.661 176.600 -0.017 0.000 0.936 79 E CA -0.248 56.131 56.400 -0.035 0.000 1.114 79 E CB 0.976 30.657 29.700 -0.031 0.000 1.555 79 E HN 0.590 nan 8.360 nan 0.000 0.488 80 S N 0.632 116.323 115.700 -0.015 0.000 2.356 80 S HA -0.128 4.343 4.470 0.001 0.000 0.219 80 S C 1.596 176.203 174.600 0.011 0.000 1.036 80 S CA 1.101 59.291 58.200 -0.017 0.000 0.965 80 S CB -0.236 62.942 63.200 -0.038 0.000 0.864 80 S HN 0.540 nan 8.310 nan 0.000 0.471 81 E N 1.406 121.622 120.200 0.027 0.000 2.510 81 E HA -0.147 4.203 4.350 0.001 0.000 0.202 81 E C 0.368 177.036 176.600 0.113 0.000 1.072 81 E CA 0.996 57.428 56.400 0.053 0.000 0.883 81 E CB -0.209 29.524 29.700 0.056 0.000 0.818 81 E HN 0.324 nan 8.360 nan 0.000 0.548 82 D N 0.865 121.349 120.400 0.140 0.000 2.333 82 D HA 0.026 4.667 4.640 0.001 0.000 0.208 82 D C 0.521 176.988 176.300 0.278 0.000 0.984 82 D CA 0.096 54.256 54.000 0.267 0.000 0.873 82 D CB 0.192 41.123 40.800 0.219 0.000 0.935 82 D HN 0.217 nan 8.370 nan 0.000 0.521 83 I N 1.935 122.597 120.570 0.154 0.000 2.742 83 I HA 0.172 4.342 4.170 0.001 0.000 0.287 83 I C 0.806 176.996 176.117 0.121 0.000 1.186 83 I CA 0.394 61.773 61.300 0.132 0.000 1.417 83 I CB -0.940 37.082 38.000 0.037 0.000 1.377 83 I HN -0.089 nan 8.210 nan 0.000 0.556 84 A N 6.284 129.202 122.820 0.163 0.000 2.441 84 A HA 0.350 4.671 4.320 0.001 0.000 0.295 84 A C -0.937 176.649 177.584 0.004 0.000 0.992 84 A CA -0.839 51.207 52.037 0.016 0.000 0.603 84 A CB 0.545 19.449 19.000 -0.160 0.000 1.385 84 A HN 0.667 nan 8.150 nan 0.000 0.470 85 N N -0.049 118.568 118.700 -0.139 0.000 2.455 85 N HA 0.562 5.303 4.740 0.001 0.000 0.280 85 N C -1.709 173.547 175.510 -0.424 0.000 1.055 85 N CA 0.040 52.991 53.050 -0.165 0.000 0.961 85 N CB 0.783 39.202 38.487 -0.113 0.000 1.121 85 N HN 0.477 nan 8.380 nan 0.000 0.476 86 Y N 1.903 122.028 120.300 -0.291 0.000 2.352 86 Y HA 0.369 4.920 4.550 0.001 0.000 0.339 86 Y C -0.647 175.106 175.900 -0.244 0.000 0.992 86 Y CA -0.519 57.447 58.100 -0.223 0.000 1.100 86 Y CB 0.809 38.987 38.460 -0.470 0.000 1.192 86 Y HN 0.426 nan 8.280 nan 0.000 0.458 87 Y N 1.248 121.739 120.300 0.317 0.000 2.536 87 Y HA 0.627 5.177 4.550 0.001 0.000 0.347 87 Y C -0.153 175.829 175.900 0.137 0.000 1.000 87 Y CA -1.309 56.933 58.100 0.238 0.000 1.051 87 Y CB 1.677 40.234 38.460 0.161 0.000 1.259 87 Y HN 0.713 nan 8.280 nan 0.000 0.468 88 c N 1.214 119.804 118.600 -0.017 0.000 2.493 88 c HA 0.835 5.405 4.570 0.001 0.000 0.326 88 c C -0.918 173.035 174.090 -0.228 0.000 1.200 88 c CA -0.697 55.278 56.329 -0.589 0.000 1.739 88 c CB 1.476 43.231 42.510 -1.259 0.000 2.300 88 c HN 0.855 nan 8.230 nan 0.000 0.500 89 Q N 1.819 121.411 119.800 -0.346 0.000 2.345 89 Q HA 0.532 4.873 4.340 0.001 0.000 0.275 89 Q C -1.615 174.083 176.000 -0.505 0.000 1.063 89 Q CA -0.023 55.525 55.803 -0.426 0.000 0.819 89 Q CB 2.504 30.925 28.738 -0.528 0.000 1.356 89 Q HN 1.003 nan 8.270 nan 0.000 0.418 90 Q N 0.663 120.171 119.800 -0.486 0.000 2.301 90 Q HA 0.581 4.921 4.340 0.001 0.000 0.267 90 Q C -0.262 175.500 176.000 -0.395 0.000 1.035 90 Q CA -0.311 55.216 55.803 -0.461 0.000 0.856 90 Q CB 1.893 30.423 28.738 -0.347 0.000 1.337 90 Q HN 0.594 nan 8.270 nan 0.000 0.450 91 S N 0.553 116.038 115.700 -0.358 0.000 2.578 91 S HA 0.076 4.546 4.470 0.001 0.000 0.228 91 S C 1.060 175.704 174.600 0.073 0.000 1.022 91 S CA 0.212 58.253 58.200 -0.265 0.000 0.967 91 S CB -0.204 62.689 63.200 -0.512 0.000 0.914 91 S HN 0.659 nan 8.310 nan 0.000 0.515 92 N N 2.227 120.930 118.700 0.005 0.000 2.037 92 N HA -0.122 4.618 4.740 0.001 0.000 0.196 92 N C 0.387 175.973 175.510 0.126 0.000 1.034 92 N CA 1.477 54.569 53.050 0.069 0.000 0.861 92 N CB -0.041 38.462 38.487 0.028 0.000 1.039 92 N HN 0.499 nan 8.380 nan 0.000 0.427 93 R N -1.918 118.660 120.500 0.130 0.000 2.795 93 R HA 0.222 4.563 4.340 0.001 0.000 0.275 93 R C -1.477 174.936 176.300 0.189 0.000 0.981 93 R CA -0.890 55.303 56.100 0.155 0.000 0.917 93 R CB 1.131 31.494 30.300 0.105 0.000 1.202 93 R HN 0.150 nan 8.270 nan 0.000 0.469 94 W N 5.143 126.450 121.300 0.012 0.000 2.261 94 W HA 0.290 4.951 4.660 0.001 0.000 0.323 94 W C -1.738 174.749 176.519 -0.054 0.000 1.243 94 W CA -0.882 56.420 57.345 -0.071 0.000 1.210 94 W CB 0.705 30.094 29.460 -0.118 0.000 1.149 94 W HN 0.382 nan 8.180 nan 0.000 0.562 95 P HA 0.292 nan 4.420 nan 0.000 0.282 95 P C -0.835 176.100 177.300 -0.607 0.000 1.259 95 P CA -0.385 61.816 63.100 -1.499 0.000 0.826 95 P CB 0.945 31.582 31.700 -1.771 0.000 1.064 96 F N 0.403 119.997 119.950 -0.594 0.000 2.586 96 F HA 0.165 4.692 4.527 0.001 0.000 0.344 96 F C 1.512 177.050 175.800 -0.437 0.000 1.188 96 F CA 0.262 58.008 58.000 -0.424 0.000 1.359 96 F CB 0.538 39.298 39.000 -0.401 0.000 1.129 96 F HN 0.353 nan 8.300 nan 0.000 0.609 97 T N -1.123 113.282 114.554 -0.248 0.000 2.865 97 T HA 0.655 5.005 4.350 0.001 0.000 0.294 97 T C -1.197 173.248 174.700 -0.426 0.000 1.119 97 T CA -0.922 61.026 62.100 -0.254 0.000 1.007 97 T CB 2.004 70.788 68.868 -0.140 0.000 1.225 97 T HN 0.261 nan 8.240 nan 0.000 0.515 98 F N -0.147 119.747 119.950 -0.094 0.000 2.563 98 F HA 0.709 5.237 4.527 0.001 0.000 0.316 98 F C 1.041 176.824 175.800 -0.028 0.000 1.076 98 F CA -0.536 57.411 58.000 -0.088 0.000 0.921 98 F CB 2.081 40.998 39.000 -0.138 0.000 1.209 98 F HN 1.050 nan 8.300 nan 0.000 0.462 99 G N -0.012 108.935 108.800 0.245 0.000 2.651 99 G HA2 0.319 4.279 3.960 0.001 0.000 0.260 99 G HA3 0.319 4.279 3.960 0.001 0.000 0.260 99 G C 0.743 175.808 174.900 0.276 0.000 1.216 99 G CA 0.036 45.246 45.100 0.183 0.000 0.913 99 G HN 0.765 nan 8.290 nan 0.000 0.535 100 S N -0.881 114.936 115.700 0.196 0.000 2.481 100 S HA 0.336 4.806 4.470 0.001 0.000 0.231 100 S C 1.309 176.036 174.600 0.210 0.000 0.996 100 S CA 0.732 59.047 58.200 0.191 0.000 0.942 100 S CB -0.644 62.629 63.200 0.122 0.000 0.768 100 S HN 2.441 nan 8.310 nan 0.000 0.520 101 G N -0.490 108.377 108.800 0.112 0.000 2.721 101 G HA2 0.057 4.018 3.960 0.001 0.000 0.686 101 G HA3 0.057 4.018 3.960 0.001 0.000 0.686 101 G C -0.651 174.176 174.900 -0.122 0.000 1.236 101 G CA -0.515 44.372 45.100 -0.354 0.000 0.786 101 G HN 0.584 nan 8.290 nan 0.000 0.616 102 T N 1.692 116.191 114.554 -0.091 0.000 2.879 102 T HA 0.551 4.902 4.350 0.001 0.000 0.290 102 T C 0.059 174.881 174.700 0.203 0.000 0.993 102 T CA -0.654 61.535 62.100 0.148 0.000 0.975 102 T CB 1.853 70.953 68.868 0.387 0.000 0.981 102 T HN 0.749 nan 8.240 nan 0.000 0.439 103 K N 3.279 123.791 120.400 0.187 0.000 2.227 103 K HA 0.516 4.836 4.320 0.001 0.000 0.280 103 K C -0.570 176.199 176.600 0.282 0.000 1.041 103 K CA -0.787 55.625 56.287 0.207 0.000 0.905 103 K CB 0.618 33.193 32.500 0.125 0.000 1.068 103 K HN 0.365 nan 8.250 nan 0.000 0.470 104 L N 3.441 124.892 121.223 0.380 0.000 2.375 104 L HA 0.354 4.694 4.340 0.001 0.000 0.271 104 L C -0.821 176.162 176.870 0.188 0.000 1.107 104 L CA 0.451 55.483 54.840 0.319 0.000 0.806 104 L CB 1.125 43.460 42.059 0.460 0.000 1.146 104 L HN 0.835 nan 8.230 nan 0.000 0.447 105 E N 4.653 124.923 120.200 0.117 0.000 2.287 105 E HA 0.363 4.714 4.350 0.001 0.000 0.274 105 E C -1.602 175.039 176.600 0.069 0.000 0.896 105 E CA -0.518 55.946 56.400 0.106 0.000 0.788 105 E CB 1.221 31.000 29.700 0.131 0.000 1.244 105 E HN 0.657 nan 8.360 nan 0.000 0.408 106 I N 3.641 124.239 120.570 0.047 0.000 2.385 106 I HA 0.292 4.463 4.170 0.001 0.000 0.294 106 I C 0.017 176.127 176.117 -0.012 0.000 0.988 106 I CA -0.638 60.660 61.300 -0.004 0.000 1.265 106 I CB 1.351 39.321 38.000 -0.051 0.000 1.388 106 I HN 0.299 nan 8.210 nan 0.000 0.480 107 K N 6.401 126.788 120.400 -0.022 0.000 2.263 107 K HA 0.438 4.758 4.320 0.001 0.000 0.272 107 K C -0.636 175.867 176.600 -0.161 0.000 1.033 107 K CA -0.705 55.574 56.287 -0.014 0.000 0.884 107 K CB 1.365 33.922 32.500 0.094 0.000 1.107 107 K HN 0.522 nan 8.250 nan 0.000 0.460 108 R N 1.001 121.227 120.500 -0.456 0.000 2.943 108 R HA 0.674 5.015 4.340 0.001 0.000 0.246 108 R C -0.713 175.467 176.300 -0.200 0.000 1.201 108 R CA -0.926 54.973 56.100 -0.334 0.000 1.056 108 R CB 0.346 30.415 30.300 -0.386 0.000 1.243 108 R HN 0.405 nan 8.270 nan 0.000 0.498 109 A N 0.901 123.678 122.820 -0.072 0.000 2.483 109 A HA 0.145 4.465 4.320 0.001 0.000 0.238 109 A C -0.582 177.087 177.584 0.142 0.000 1.070 109 A CA -0.151 51.912 52.037 0.043 0.000 0.770 109 A CB -0.322 18.694 19.000 0.028 0.000 1.008 109 A HN 0.700 nan 8.150 nan 0.000 0.497 110 D N 0.538 121.071 120.400 0.221 0.000 2.525 110 D HA 0.392 5.032 4.640 0.001 0.000 0.235 110 D C 0.168 176.597 176.300 0.216 0.000 1.137 110 D CA 1.653 55.830 54.000 0.296 0.000 0.868 110 D CB 0.716 41.648 40.800 0.221 0.000 1.180 110 D HN 0.753 nan 8.370 nan 0.000 0.465 111 A N 1.362 124.332 122.820 0.251 0.000 2.381 111 A HA 0.682 5.002 4.320 0.001 0.000 0.299 111 A C -0.352 177.257 177.584 0.042 0.000 1.049 111 A CA -0.690 51.434 52.037 0.146 0.000 0.715 111 A CB 1.453 20.550 19.000 0.161 0.000 1.222 111 A HN 0.544 nan 8.150 nan 0.000 0.428 112 A N 4.010 126.822 122.820 -0.014 0.000 2.371 112 A HA 0.716 5.037 4.320 0.001 0.000 0.257 112 A C -2.149 175.393 177.584 -0.069 0.000 1.089 112 A CA -1.289 50.672 52.037 -0.126 0.000 0.794 112 A CB -0.280 18.693 19.000 -0.046 0.000 1.029 112 A HN 0.626 nan 8.150 nan 0.000 0.488 113 P HA 0.200 nan 4.420 nan 0.000 0.274 113 P C -0.596 176.737 177.300 0.055 0.000 1.231 113 P CA 0.068 63.193 63.100 0.042 0.000 0.790 113 P CB 0.675 32.312 31.700 -0.106 0.000 0.951 114 T N 1.472 116.097 114.554 0.118 0.000 2.874 114 T HA 0.321 4.672 4.350 0.001 0.000 0.321 114 T C 0.190 174.958 174.700 0.114 0.000 1.075 114 T CA -0.412 61.743 62.100 0.093 0.000 0.966 114 T CB 0.206 69.134 68.868 0.099 0.000 1.001 114 T HN 0.088 nan 8.240 nan 0.000 0.476 115 V N 2.769 122.722 119.914 0.064 0.000 2.644 115 V HA 0.689 4.809 4.120 0.001 0.000 0.295 115 V C 0.304 176.416 176.094 0.031 0.000 1.053 115 V CA -0.617 61.717 62.300 0.057 0.000 0.987 115 V CB 1.648 33.463 31.823 -0.013 0.000 1.006 115 V HN 0.881 nan 8.190 nan 0.000 0.472 116 S N 3.439 119.158 115.700 0.031 0.000 2.572 116 S HA 0.613 5.084 4.470 0.001 0.000 0.274 116 S C -0.798 173.623 174.600 -0.297 0.000 1.150 116 S CA -0.377 57.743 58.200 -0.133 0.000 0.944 116 S CB 1.790 65.001 63.200 0.019 0.000 1.071 116 S HN 0.699 nan 8.310 nan 0.000 0.479 117 I N 2.913 123.189 120.570 -0.490 0.000 2.441 117 I HA 0.654 4.824 4.170 0.001 0.000 0.295 117 I C -1.841 173.839 176.117 -0.728 0.000 0.994 117 I CA -0.997 60.083 61.300 -0.367 0.000 1.144 117 I CB 0.759 38.713 38.000 -0.077 0.000 1.314 117 I HN 0.560 nan 8.210 nan 0.000 0.445 118 F N 7.313 127.154 119.950 -0.182 0.000 2.507 118 F HA 0.525 5.052 4.527 0.001 0.000 0.328 118 F C -2.328 173.230 175.800 -0.404 0.000 1.136 118 F CA -2.338 55.490 58.000 -0.288 0.000 0.930 118 F CB 1.335 40.183 39.000 -0.253 0.000 1.166 118 F HN 0.256 nan 8.300 nan 0.000 0.436 119 P HA 0.151 nan 4.420 nan 0.000 0.275 119 P C -2.434 174.692 177.300 -0.290 0.000 1.228 119 P CA -1.122 61.557 63.100 -0.701 0.000 0.786 119 P CB 0.049 31.210 31.700 -0.898 0.000 0.927 120 P HA -0.035 nan 4.420 nan 0.000 0.266 120 P C -0.108 177.100 177.300 -0.153 0.000 1.195 120 P CA 0.278 63.221 63.100 -0.262 0.000 0.768 120 P CB 0.281 31.716 31.700 -0.441 0.000 0.838 121 S N 1.575 117.207 115.700 -0.113 0.000 2.584 121 S HA 0.078 4.549 4.470 0.001 0.000 0.270 121 S C 1.459 176.035 174.600 -0.041 0.000 1.346 121 S CA -0.222 57.939 58.200 -0.065 0.000 1.018 121 S CB 0.060 63.225 63.200 -0.059 0.000 0.899 121 S HN 0.429 nan 8.310 nan 0.000 0.542 122 S N 1.689 117.378 115.700 -0.017 0.000 2.353 122 S HA -0.142 4.328 4.470 0.001 0.000 0.222 122 S C 1.753 176.349 174.600 -0.006 0.000 1.035 122 S CA 1.713 59.913 58.200 0.000 0.000 1.025 122 S CB -0.726 62.478 63.200 0.006 0.000 0.902 122 S HN 0.857 nan 8.310 nan 0.000 0.440 123 E N 1.377 121.569 120.200 -0.014 0.000 2.118 123 E HA -0.191 4.159 4.350 0.001 0.000 0.195 123 E C 2.142 178.730 176.600 -0.021 0.000 0.992 123 E CA 1.129 57.520 56.400 -0.015 0.000 0.804 123 E CB -0.256 29.433 29.700 -0.018 0.000 0.741 123 E HN 0.629 nan 8.360 nan 0.000 0.458 124 Q N 0.475 120.254 119.800 -0.034 0.000 2.046 124 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 124 Q C 2.117 178.097 176.000 -0.034 0.000 0.975 124 Q CA 1.143 56.919 55.803 -0.045 0.000 0.836 124 Q CB -0.133 28.561 28.738 -0.074 0.000 0.896 124 Q HN 0.301 nan 8.270 nan 0.000 0.428 125 L N 0.375 121.582 121.223 -0.027 0.000 2.081 125 L HA -0.228 4.112 4.340 0.001 0.000 0.212 125 L C 2.460 179.338 176.870 0.013 0.000 1.080 125 L CA 1.705 56.547 54.840 0.004 0.000 0.754 125 L CB -0.688 41.393 42.059 0.037 0.000 0.893 125 L HN 0.308 nan 8.230 nan 0.000 0.433 126 T N -1.329 113.230 114.554 0.007 0.000 2.897 126 T HA -0.154 4.196 4.350 0.001 0.000 0.271 126 T C 1.997 176.700 174.700 0.004 0.000 1.084 126 T CA 1.515 63.619 62.100 0.008 0.000 1.123 126 T CB -0.120 68.750 68.868 0.004 0.000 0.865 126 T HN 0.309 nan 8.240 nan 0.000 0.496 127 S N -0.162 115.535 115.700 -0.004 0.000 2.470 127 S HA 0.318 4.789 4.470 0.001 0.000 0.225 127 S C 1.680 176.279 174.600 -0.002 0.000 1.006 127 S CA 0.589 58.785 58.200 -0.006 0.000 0.934 127 S CB 0.098 63.289 63.200 -0.015 0.000 0.778 127 S HN 0.750 nan 8.310 nan 0.000 0.517 128 G N 0.619 109.421 108.800 0.003 0.000 2.145 128 G HA2 0.079 4.039 3.960 0.001 0.000 0.176 128 G HA3 0.079 4.039 3.960 0.001 0.000 0.176 128 G C 0.016 174.920 174.900 0.006 0.000 1.013 128 G CA -0.381 44.726 45.100 0.012 0.000 0.689 128 G HN 0.865 nan 8.290 nan 0.000 0.506 129 G N -1.398 107.396 108.800 -0.009 0.000 2.704 129 G HA2 1.017 4.978 3.960 0.001 0.000 0.293 129 G HA3 1.017 4.978 3.960 0.001 0.000 0.293 129 G C -0.739 174.114 174.900 -0.078 0.000 1.421 129 G CA 0.265 45.346 45.100 -0.033 0.000 0.870 129 G HN 1.761 nan 8.290 nan 0.000 0.492 130 A N 0.044 122.780 122.820 -0.139 0.000 2.455 130 A HA 0.859 5.179 4.320 0.001 0.000 0.300 130 A C -0.537 176.854 177.584 -0.322 0.000 1.040 130 A CA -0.570 51.283 52.037 -0.306 0.000 0.697 130 A CB 1.833 20.494 19.000 -0.565 0.000 1.265 130 A HN 1.128 nan 8.150 nan 0.000 0.407 131 S N 0.801 116.305 115.700 -0.327 0.000 2.647 131 S HA 0.500 4.970 4.470 0.001 0.000 0.300 131 S C -0.748 173.691 174.600 -0.269 0.000 1.129 131 S CA -0.467 57.571 58.200 -0.270 0.000 1.029 131 S CB 1.515 64.606 63.200 -0.181 0.000 1.007 131 S HN 0.713 nan 8.310 nan 0.000 0.484 132 V N 4.126 123.878 119.914 -0.269 0.000 2.318 132 V HA 0.332 4.452 4.120 0.001 0.000 0.271 132 V C 0.048 176.160 176.094 0.029 0.000 1.030 132 V CA -0.591 61.645 62.300 -0.105 0.000 0.844 132 V CB 0.837 32.649 31.823 -0.018 0.000 1.015 132 V HN 0.678 nan 8.190 nan 0.000 0.460 133 V N 3.967 123.901 119.914 0.033 0.000 2.567 133 V HA 0.427 4.547 4.120 0.001 0.000 0.289 133 V C 0.121 176.253 176.094 0.062 0.000 1.049 133 V CA -0.360 61.931 62.300 -0.015 0.000 0.969 133 V CB 1.642 33.306 31.823 -0.265 0.000 0.995 133 V HN 0.972 nan 8.190 nan 0.000 0.471 134 c N 6.188 124.784 118.600 -0.007 0.000 2.505 134 c HA 0.685 5.255 4.570 0.001 0.000 0.342 134 c C -1.061 173.017 174.090 -0.020 0.000 1.121 134 c CA -0.710 55.607 56.329 -0.021 0.000 1.306 134 c CB -0.069 42.438 42.510 -0.006 0.000 1.897 134 c HN 0.652 nan 8.230 nan 0.000 0.446 135 F N 6.312 126.388 119.950 0.210 0.000 2.420 135 F HA 0.622 5.149 4.527 0.001 0.000 0.342 135 F C 0.112 175.991 175.800 0.131 0.000 1.113 135 F CA -1.250 56.848 58.000 0.164 0.000 1.059 135 F CB 1.281 40.397 39.000 0.194 0.000 1.128 135 F HN 0.231 nan 8.300 nan 0.000 0.475 136 L N 4.254 125.693 121.223 0.359 0.000 2.301 136 L HA 0.378 4.718 4.340 0.001 0.000 0.278 136 L C -0.439 176.717 176.870 0.476 0.000 1.022 136 L CA -0.186 54.832 54.840 0.297 0.000 0.854 136 L CB 0.381 42.538 42.059 0.163 0.000 1.226 136 L HN 0.665 nan 8.230 nan 0.000 0.429 137 N N 3.600 122.520 118.700 0.366 0.000 2.384 137 N HA 0.336 5.077 4.740 0.001 0.000 0.301 137 N C -0.116 175.539 175.510 0.241 0.000 1.133 137 N CA -0.804 52.404 53.050 0.264 0.000 0.853 137 N CB 1.172 39.743 38.487 0.140 0.000 1.241 137 N HN 0.409 nan 8.380 nan 0.000 0.502 138 N N 1.030 119.780 118.700 0.083 0.000 2.705 138 N HA -0.191 4.550 4.740 0.001 0.000 0.255 138 N C -1.194 174.392 175.510 0.126 0.000 1.008 138 N CA 0.962 54.033 53.050 0.036 0.000 0.742 138 N CB -1.229 37.284 38.487 0.044 0.000 0.906 138 N HN 0.395 nan 8.380 nan 0.000 0.541 139 F N -1.130 118.910 119.950 0.149 0.000 2.557 139 F HA 0.826 5.353 4.527 0.001 0.000 0.336 139 F C -0.271 175.744 175.800 0.358 0.000 1.058 139 F CA -1.338 56.733 58.000 0.119 0.000 0.988 139 F CB 1.076 40.054 39.000 -0.037 0.000 1.275 139 F HN 0.013 nan 8.300 nan 0.000 0.488 140 Y N 0.535 121.123 120.300 0.480 0.000 2.521 140 Y HA 0.518 5.069 4.550 0.001 0.000 0.332 140 Y C -3.148 173.080 175.900 0.548 0.000 1.121 140 Y CA -2.381 55.988 58.100 0.447 0.000 1.037 140 Y CB 2.410 41.039 38.460 0.283 0.000 1.330 140 Y HN 0.403 nan 8.280 nan 0.000 0.452 141 P HA 0.184 nan 4.420 nan 0.000 0.274 141 P C 0.084 177.238 177.300 -0.244 0.000 1.256 141 P CA -0.074 62.568 63.100 -0.762 0.000 0.795 141 P CB 0.868 32.267 31.700 -0.501 0.000 1.038 142 K N 0.852 120.896 120.400 -0.592 0.000 2.160 142 K HA -0.131 4.190 4.320 0.001 0.000 0.206 142 K C -0.103 176.474 176.600 -0.038 0.000 1.047 142 K CA 1.285 57.260 56.287 -0.520 0.000 0.930 142 K CB -0.259 31.539 32.500 -1.170 0.000 0.720 142 K HN 0.483 nan 8.250 nan 0.000 0.450 143 D N 1.194 121.482 120.400 -0.188 0.000 2.450 143 D HA 0.073 4.714 4.640 0.001 0.000 0.247 143 D C -0.112 176.075 176.300 -0.187 0.000 1.162 143 D CA 0.738 54.634 54.000 -0.174 0.000 0.879 143 D CB 0.886 41.553 40.800 -0.223 0.000 1.163 143 D HN 0.254 nan 8.370 nan 0.000 0.472 144 I N 1.517 122.036 120.570 -0.085 0.000 2.882 144 I HA 0.183 4.354 4.170 0.001 0.000 0.298 144 I C -1.848 174.278 176.117 0.014 0.000 1.462 144 I CA -0.737 60.492 61.300 -0.118 0.000 1.000 144 I CB 2.196 40.020 38.000 -0.293 0.000 1.340 144 I HN 0.133 nan 8.210 nan 0.000 0.462 145 N N 4.782 123.475 118.700 -0.012 0.000 2.295 145 N HA 0.416 5.156 4.740 0.001 0.000 0.293 145 N C -1.539 173.977 175.510 0.010 0.000 1.040 145 N CA -0.318 52.758 53.050 0.042 0.000 0.840 145 N CB 3.102 41.600 38.487 0.019 0.000 1.468 145 N HN 0.316 nan 8.380 nan 0.000 0.478 146 V N 2.142 122.081 119.914 0.041 0.000 2.427 146 V HA 0.397 4.517 4.120 0.001 0.000 0.286 146 V C -0.366 175.708 176.094 -0.033 0.000 1.034 146 V CA -0.400 61.878 62.300 -0.037 0.000 0.893 146 V CB 1.158 32.966 31.823 -0.025 0.000 0.982 146 V HN 0.548 nan 8.190 nan 0.000 0.452 147 K N 5.967 126.287 120.400 -0.134 0.000 2.376 147 K HA 0.416 4.736 4.320 0.001 0.000 0.257 147 K C -1.742 174.747 176.600 -0.185 0.000 0.939 147 K CA -0.635 55.609 56.287 -0.073 0.000 0.809 147 K CB 1.322 33.797 32.500 -0.042 0.000 1.121 147 K HN 0.715 nan 8.250 nan 0.000 0.425 148 W N 3.397 124.706 121.300 0.014 0.000 2.469 148 W HA 0.407 5.067 4.660 0.001 0.000 0.320 148 W C -0.296 176.220 176.519 -0.006 0.000 1.086 148 W CA -0.512 56.842 57.345 0.016 0.000 1.211 148 W CB 1.520 30.997 29.460 0.028 0.000 1.298 148 W HN 0.268 nan 8.180 nan 0.000 0.525 149 K N 4.196 124.738 120.400 0.236 0.000 2.507 149 K HA 0.499 4.819 4.320 0.001 0.000 0.251 149 K C -1.092 175.533 176.600 0.041 0.000 0.943 149 K CA -0.756 55.586 56.287 0.093 0.000 0.794 149 K CB 2.098 34.607 32.500 0.016 0.000 1.188 149 K HN 0.349 nan 8.250 nan 0.000 0.428 150 I N 3.051 123.573 120.570 -0.080 0.000 2.330 150 I HA 0.102 4.273 4.170 0.001 0.000 0.289 150 I C -0.434 175.518 176.117 -0.275 0.000 1.001 150 I CA -0.369 60.743 61.300 -0.314 0.000 1.193 150 I CB 1.255 38.949 38.000 -0.510 0.000 1.345 150 I HN 0.687 nan 8.210 nan 0.000 0.461 151 D N 5.968 126.207 120.400 -0.268 0.000 2.737 151 D HA -0.188 4.452 4.640 0.001 0.000 0.238 151 D C 1.175 177.423 176.300 -0.087 0.000 1.157 151 D CA 1.405 55.319 54.000 -0.144 0.000 0.694 151 D CB -0.628 40.140 40.800 -0.053 0.000 1.021 151 D HN 1.138 nan 8.370 nan 0.000 0.420 152 G N -0.755 107.997 108.800 -0.080 0.000 2.353 152 G HA2 -0.363 3.598 3.960 0.001 0.000 0.258 152 G HA3 -0.363 3.598 3.960 0.001 0.000 0.258 152 G C 0.477 175.354 174.900 -0.038 0.000 1.013 152 G CA 0.719 45.789 45.100 -0.049 0.000 0.622 152 G HN 0.607 nan 8.290 nan 0.000 0.535 153 S N 0.961 116.634 115.700 -0.046 0.000 2.429 153 S HA 0.492 4.963 4.470 0.001 0.000 0.302 153 S C 0.164 174.753 174.600 -0.019 0.000 1.115 153 S CA -0.387 57.796 58.200 -0.029 0.000 1.095 153 S CB 1.841 65.025 63.200 -0.027 0.000 0.987 153 S HN 0.551 nan 8.310 nan 0.000 0.474 154 E N 1.800 122.003 120.200 0.006 0.000 2.508 154 E HA 0.023 4.374 4.350 0.001 0.000 0.266 154 E C -0.000 176.624 176.600 0.041 0.000 1.010 154 E CA 0.237 56.659 56.400 0.037 0.000 0.955 154 E CB 0.448 30.169 29.700 0.036 0.000 0.946 154 E HN 0.368 nan 8.360 nan 0.000 0.454 155 R N 2.024 122.577 120.500 0.088 0.000 2.651 155 R HA 0.187 4.528 4.340 0.001 0.000 0.278 155 R C -0.700 175.658 176.300 0.097 0.000 1.010 155 R CA -0.148 55.990 56.100 0.064 0.000 0.896 155 R CB 1.284 31.603 30.300 0.033 0.000 1.211 155 R HN 0.655 nan 8.270 nan 0.000 0.456 156 Q N 1.041 120.871 119.800 0.050 0.000 2.215 156 Q HA 0.303 4.644 4.340 0.001 0.000 0.257 156 Q C -0.604 175.402 176.000 0.009 0.000 0.792 156 Q CA -0.225 55.610 55.803 0.054 0.000 0.958 156 Q CB 0.780 29.555 28.738 0.062 0.000 1.158 156 Q HN 0.554 nan 8.270 nan 0.000 0.490 157 N N 0.775 119.471 118.700 -0.007 0.000 2.475 157 N HA 0.352 5.092 4.740 0.001 0.000 0.267 157 N C 0.398 175.876 175.510 -0.054 0.000 1.169 157 N CA 1.086 54.125 53.050 -0.018 0.000 0.947 157 N CB 1.047 39.529 38.487 -0.008 0.000 1.061 157 N HN 0.316 nan 8.380 nan 0.000 0.466 158 G N 0.036 108.802 108.800 -0.057 0.000 2.142 158 G HA2 -0.205 3.756 3.960 0.001 0.000 0.225 158 G HA3 -0.205 3.756 3.960 0.001 0.000 0.225 158 G C -0.517 174.295 174.900 -0.147 0.000 1.015 158 G CA -0.197 44.849 45.100 -0.091 0.000 0.716 158 G HN 0.469 nan 8.290 nan 0.000 0.508 159 V N 0.826 120.671 119.914 -0.114 0.000 2.555 159 V HA 0.786 4.907 4.120 0.001 0.000 0.302 159 V C 0.310 176.380 176.094 -0.040 0.000 1.038 159 V CA -0.730 61.493 62.300 -0.128 0.000 0.887 159 V CB 1.935 33.703 31.823 -0.092 0.000 0.991 159 V HN 0.312 nan 8.190 nan 0.000 0.434 160 L N 4.908 126.107 121.223 -0.040 0.000 2.441 160 L HA 0.552 4.892 4.340 0.001 0.000 0.270 160 L C -0.468 176.381 176.870 -0.036 0.000 0.973 160 L CA -0.456 54.376 54.840 -0.013 0.000 0.842 160 L CB 1.918 43.967 42.059 -0.017 0.000 1.239 160 L HN 0.564 nan 8.230 nan 0.000 0.406 161 N N 1.241 119.894 118.700 -0.079 0.000 2.482 161 N HA 0.538 5.278 4.740 0.001 0.000 0.279 161 N C -0.816 174.452 175.510 -0.404 0.000 1.182 161 N CA -0.312 52.547 53.050 -0.319 0.000 0.969 161 N CB 2.212 40.347 38.487 -0.586 0.000 1.201 161 N HN 0.436 nan 8.380 nan 0.000 0.523 162 S N 0.107 115.456 115.700 -0.585 0.000 2.546 162 S HA 0.566 5.037 4.470 0.001 0.000 0.272 162 S C -1.839 172.548 174.600 -0.355 0.000 1.140 162 S CA -0.745 57.286 58.200 -0.282 0.000 0.920 162 S CB 0.690 63.856 63.200 -0.058 0.000 1.083 162 S HN 0.411 nan 8.310 nan 0.000 0.476 163 W N 2.467 123.849 121.300 0.137 0.000 2.761 163 W HA 0.469 5.130 4.660 0.001 0.000 0.340 163 W C 0.185 176.779 176.519 0.126 0.000 1.072 163 W CA -0.705 56.736 57.345 0.160 0.000 1.215 163 W CB 1.766 31.326 29.460 0.167 0.000 1.420 163 W HN 0.761 nan 8.180 nan 0.000 0.519 164 T N -1.228 113.527 114.554 0.334 0.000 2.925 164 T HA 0.368 4.719 4.350 0.001 0.000 0.285 164 T C -0.377 174.454 174.700 0.219 0.000 1.021 164 T CA -0.476 61.739 62.100 0.192 0.000 1.042 164 T CB 2.137 71.049 68.868 0.073 0.000 1.037 164 T HN 0.163 nan 8.240 nan 0.000 0.481 165 D N 0.692 121.167 120.400 0.125 0.000 2.384 165 D HA 0.181 4.822 4.640 0.001 0.000 0.244 165 D C 0.288 176.505 176.300 -0.139 0.000 1.251 165 D CA -0.125 53.936 54.000 0.103 0.000 0.961 165 D CB 0.384 41.225 40.800 0.068 0.000 1.116 165 D HN 0.690 nan 8.370 nan 0.000 0.484 166 Q N 0.900 120.492 119.800 -0.347 0.000 2.247 166 Q HA -0.044 4.297 4.340 0.001 0.000 0.288 166 Q C -0.821 174.971 176.000 -0.348 0.000 1.079 166 Q CA -0.007 55.346 55.803 -0.751 0.000 0.932 166 Q CB 0.420 28.850 28.738 -0.513 0.000 1.133 166 Q HN 0.339 nan 8.270 nan 0.000 0.377 167 D N 1.293 121.490 120.400 -0.337 0.000 2.414 167 D HA -0.031 4.610 4.640 0.001 0.000 0.242 167 D C 0.455 176.674 176.300 -0.135 0.000 1.129 167 D CA 0.306 54.196 54.000 -0.184 0.000 0.885 167 D CB 0.862 41.565 40.800 -0.163 0.000 1.198 167 D HN 0.539 nan 8.370 nan 0.000 0.437 168 S N 2.177 117.828 115.700 -0.082 0.000 2.671 168 S HA 0.078 4.548 4.470 0.001 0.000 0.220 168 S C 0.885 175.460 174.600 -0.041 0.000 0.951 168 S CA -0.021 58.150 58.200 -0.047 0.000 0.932 168 S CB 0.006 63.195 63.200 -0.019 0.000 0.777 168 S HN 0.489 nan 8.310 nan 0.000 0.508 169 K N 0.977 121.343 120.400 -0.057 0.000 2.365 169 K HA 0.124 4.445 4.320 0.001 0.000 0.195 169 K C 0.737 177.305 176.600 -0.053 0.000 1.079 169 K CA 0.858 57.117 56.287 -0.046 0.000 0.979 169 K CB 0.284 32.757 32.500 -0.045 0.000 0.929 169 K HN 0.498 nan 8.250 nan 0.000 0.523 170 D N -1.708 118.648 120.400 -0.073 0.000 2.401 170 D HA 0.055 4.696 4.640 0.001 0.000 0.269 170 D C 0.041 176.275 176.300 -0.110 0.000 1.117 170 D CA 0.054 54.008 54.000 -0.077 0.000 0.829 170 D CB 0.590 41.353 40.800 -0.062 0.000 1.350 170 D HN -0.133 nan 8.370 nan 0.000 0.529 171 S N -0.417 115.199 115.700 -0.139 0.000 3.533 171 S HA -0.125 4.345 4.470 0.001 0.000 0.287 171 S C 0.445 174.911 174.600 -0.223 0.000 1.241 171 S CA 0.925 59.013 58.200 -0.187 0.000 0.858 171 S CB -2.283 60.808 63.200 -0.181 0.000 1.033 171 S HN 0.898 nan 8.310 nan 0.000 0.619 172 T N -1.703 112.734 114.554 -0.195 0.000 2.819 172 T HA 0.844 5.195 4.350 0.001 0.000 0.271 172 T C -0.375 174.138 174.700 -0.311 0.000 0.986 172 T CA -0.593 61.460 62.100 -0.079 0.000 0.989 172 T CB 1.077 69.927 68.868 -0.028 0.000 1.396 172 T HN 0.155 nan 8.240 nan 0.000 0.597 173 Y N -1.137 118.988 120.300 -0.293 0.000 2.634 173 Y HA 0.723 5.273 4.550 0.001 0.000 0.340 173 Y C 0.082 175.483 175.900 -0.832 0.000 1.058 173 Y CA -0.859 56.944 58.100 -0.495 0.000 1.081 173 Y CB 2.636 40.788 38.460 -0.513 0.000 1.295 173 Y HN 0.847 nan 8.280 nan 0.000 0.487 174 S N 1.713 117.242 115.700 -0.286 0.000 2.556 174 S HA 0.710 5.180 4.470 0.001 0.000 0.271 174 S C -1.479 173.286 174.600 0.275 0.000 1.135 174 S CA -0.894 57.287 58.200 -0.031 0.000 0.858 174 S CB 2.195 65.384 63.200 -0.020 0.000 1.114 174 S HN 0.636 nan 8.310 nan 0.000 0.468 175 M N 2.121 121.967 119.600 0.410 0.000 2.531 175 M HA 0.650 5.130 4.480 0.001 0.000 0.286 175 M C -1.759 174.646 176.300 0.174 0.000 1.232 175 M CA -0.420 55.003 55.300 0.204 0.000 0.877 175 M CB 2.133 34.864 32.600 0.219 0.000 1.726 175 M HN 0.724 nan 8.290 nan 0.000 0.463 176 S N 1.859 117.587 115.700 0.047 0.000 2.746 176 S HA 0.445 4.916 4.470 0.001 0.000 0.273 176 S C -1.026 173.614 174.600 0.066 0.000 1.172 176 S CA -0.633 57.710 58.200 0.239 0.000 1.116 176 S CB 1.432 64.876 63.200 0.405 0.000 1.057 176 S HN 0.671 nan 8.310 nan 0.000 0.483 177 S N 2.683 118.450 115.700 0.111 0.000 2.475 177 S HA 0.641 5.112 4.470 0.001 0.000 0.281 177 S C -0.416 174.333 174.600 0.247 0.000 1.198 177 S CA -0.158 58.148 58.200 0.176 0.000 1.063 177 S CB 0.522 63.922 63.200 0.333 0.000 0.972 177 S HN 0.773 nan 8.310 nan 0.000 0.486 178 T N 5.671 120.283 114.554 0.097 0.000 2.809 178 T HA 0.397 4.747 4.350 0.001 0.000 0.284 178 T C -1.051 173.515 174.700 -0.224 0.000 0.992 178 T CA -0.425 61.658 62.100 -0.028 0.000 0.957 178 T CB 1.025 69.866 68.868 -0.046 0.000 0.942 178 T HN 0.505 nan 8.240 nan 0.000 0.439 179 L N 4.567 125.507 121.223 -0.471 0.000 2.264 179 L HA 0.523 4.864 4.340 0.001 0.000 0.287 179 L C -0.204 176.430 176.870 -0.394 0.000 1.039 179 L CA 0.112 54.559 54.840 -0.655 0.000 0.829 179 L CB 0.585 41.851 42.059 -1.321 0.000 1.211 179 L HN 0.551 nan 8.230 nan 0.000 0.427 180 T N 6.640 121.035 114.554 -0.264 0.000 2.767 180 T HA 0.691 5.042 4.350 0.001 0.000 0.284 180 T C -0.189 174.430 174.700 -0.135 0.000 0.973 180 T CA -0.254 61.735 62.100 -0.186 0.000 0.996 180 T CB 0.697 69.487 68.868 -0.130 0.000 0.927 180 T HN 0.454 nan 8.240 nan 0.000 0.456 181 L N 1.825 122.980 121.223 -0.113 0.000 2.341 181 L HA 0.651 4.992 4.340 0.001 0.000 0.254 181 L C 0.658 177.525 176.870 -0.006 0.000 1.040 181 L CA -1.413 53.410 54.840 -0.028 0.000 0.837 181 L CB 2.089 44.177 42.059 0.048 0.000 1.425 181 L HN 0.594 nan 8.230 nan 0.000 0.414 182 T N -3.377 111.204 114.554 0.044 0.000 2.882 182 T HA 0.177 4.528 4.350 0.001 0.000 0.287 182 T C 0.777 175.541 174.700 0.108 0.000 1.014 182 T CA -0.648 61.481 62.100 0.049 0.000 1.049 182 T CB 1.635 70.530 68.868 0.046 0.000 1.001 182 T HN 0.692 nan 8.240 nan 0.000 0.525 183 K N 0.598 121.055 120.400 0.095 0.000 2.113 183 K HA -0.223 4.098 4.320 0.001 0.000 0.208 183 K C 1.269 177.965 176.600 0.162 0.000 1.047 183 K CA 2.078 58.458 56.287 0.155 0.000 0.928 183 K CB -0.323 32.238 32.500 0.101 0.000 0.716 183 K HN 0.673 nan 8.250 nan 0.000 0.446 184 D N 0.236 120.699 120.400 0.104 0.000 2.077 184 D HA -0.188 4.453 4.640 0.001 0.000 0.193 184 D C 1.721 178.080 176.300 0.099 0.000 0.989 184 D CA 1.458 55.504 54.000 0.078 0.000 0.831 184 D CB -0.114 40.717 40.800 0.052 0.000 0.979 184 D HN 0.325 nan 8.370 nan 0.000 0.449 185 E N -1.182 119.094 120.200 0.126 0.000 2.265 185 E HA -0.226 4.124 4.350 0.001 0.000 0.196 185 E C 1.612 178.389 176.600 0.295 0.000 0.996 185 E CA 0.571 57.075 56.400 0.174 0.000 0.832 185 E CB -0.066 29.732 29.700 0.164 0.000 0.756 185 E HN 0.379 nan 8.360 nan 0.000 0.491 186 Y N 0.699 121.097 120.300 0.163 0.000 2.475 186 Y HA 0.071 4.622 4.550 0.001 0.000 0.289 186 Y C 1.495 177.530 175.900 0.225 0.000 1.121 186 Y CA 1.131 59.366 58.100 0.225 0.000 1.257 186 Y CB 0.241 38.746 38.460 0.074 0.000 1.026 186 Y HN -0.015 nan 8.280 nan 0.000 0.555 187 E N -0.278 119.906 120.200 -0.025 0.000 2.481 187 E HA 0.004 4.354 4.350 0.001 0.000 0.195 187 E C 1.523 178.052 176.600 -0.119 0.000 1.047 187 E CA 0.218 56.548 56.400 -0.117 0.000 0.867 187 E CB 0.131 29.818 29.700 -0.021 0.000 0.858 187 E HN 0.427 nan 8.360 nan 0.000 0.513 188 R N -0.428 120.007 120.500 -0.109 0.000 2.334 188 R HA 0.152 4.492 4.340 0.001 0.000 0.216 188 R C 0.096 176.111 176.300 -0.476 0.000 0.905 188 R CA 0.176 56.124 56.100 -0.254 0.000 1.064 188 R CB 0.397 30.530 30.300 -0.278 0.000 1.046 188 R HN 0.090 nan 8.270 nan 0.000 0.508 189 H N -0.924 118.074 119.070 -0.119 0.000 2.679 189 H HA 0.142 4.699 4.556 0.001 0.000 0.367 189 H C 0.036 175.226 175.328 -0.230 0.000 1.162 189 H CA -0.673 55.249 56.048 -0.210 0.000 1.181 189 H CB 2.209 31.764 29.762 -0.346 0.000 1.693 189 H HN -0.122 nan 8.280 nan 0.000 0.538 190 N N 0.448 119.073 118.700 -0.126 0.000 2.436 190 N HA -0.080 4.661 4.740 0.001 0.000 0.178 190 N C -0.174 175.230 175.510 -0.177 0.000 1.026 190 N CA 0.422 53.399 53.050 -0.122 0.000 0.880 190 N CB 0.687 39.119 38.487 -0.092 0.000 1.061 190 N HN 0.321 nan 8.380 nan 0.000 0.434 191 S N -0.693 114.827 115.700 -0.299 0.000 2.561 191 S HA 0.464 4.935 4.470 0.001 0.000 0.303 191 S C -1.907 172.400 174.600 -0.488 0.000 1.110 191 S CA -0.575 57.435 58.200 -0.316 0.000 1.034 191 S CB 0.129 63.223 63.200 -0.176 0.000 1.010 191 S HN 0.188 nan 8.310 nan 0.000 0.482 192 Y N 2.154 122.226 120.300 -0.379 0.000 2.341 192 Y HA 0.554 5.104 4.550 0.001 0.000 0.338 192 Y C 0.803 176.680 175.900 -0.038 0.000 0.965 192 Y CA -0.558 57.449 58.100 -0.155 0.000 1.108 192 Y CB 2.049 40.437 38.460 -0.121 0.000 1.180 192 Y HN 0.602 nan 8.280 nan 0.000 0.458 193 T N 1.761 116.417 114.554 0.170 0.000 2.930 193 T HA 0.617 4.967 4.350 0.001 0.000 0.290 193 T C -1.399 173.179 174.700 -0.204 0.000 1.052 193 T CA -0.577 61.535 62.100 0.021 0.000 1.017 193 T CB 1.276 70.123 68.868 -0.035 0.000 1.137 193 T HN 0.802 nan 8.240 nan 0.000 0.511 194 c N 3.575 121.960 118.600 -0.358 0.000 2.432 194 c HA 0.631 5.201 4.570 0.001 0.000 0.334 194 c C -0.596 173.265 174.090 -0.382 0.000 1.155 194 c CA -0.437 55.478 56.329 -0.690 0.000 1.335 194 c CB -0.146 41.901 42.510 -0.772 0.000 1.964 194 c HN 0.973 nan 8.230 nan 0.000 0.444 195 E N 3.381 123.375 120.200 -0.344 0.000 2.179 195 E HA 0.642 4.993 4.350 0.001 0.000 0.275 195 E C -0.531 175.967 176.600 -0.171 0.000 0.945 195 E CA -0.351 55.932 56.400 -0.196 0.000 0.792 195 E CB 1.999 31.620 29.700 -0.132 0.000 1.125 195 E HN 0.799 nan 8.360 nan 0.000 0.397 196 A N 2.339 125.087 122.820 -0.120 0.000 2.311 196 A HA 0.438 4.759 4.320 0.001 0.000 0.306 196 A C -0.531 177.017 177.584 -0.059 0.000 1.189 196 A CA -0.722 51.256 52.037 -0.098 0.000 0.791 196 A CB 0.936 19.874 19.000 -0.103 0.000 1.172 196 A HN 0.484 nan 8.150 nan 0.000 0.481 197 T N 3.342 117.866 114.554 -0.049 0.000 2.770 197 T HA 0.471 4.822 4.350 0.001 0.000 0.297 197 T C -0.456 174.235 174.700 -0.014 0.000 0.997 197 T CA -0.084 62.000 62.100 -0.028 0.000 0.949 197 T CB 0.106 68.953 68.868 -0.036 0.000 0.941 197 T HN 0.693 nan 8.240 nan 0.000 0.457 198 H N 1.820 120.833 119.070 -0.096 0.000 2.821 198 H HA 0.355 4.911 4.556 0.001 0.000 0.373 198 H C 0.825 176.120 175.328 -0.055 0.000 1.165 198 H CA -0.822 55.164 56.048 -0.102 0.000 1.154 198 H CB 2.073 31.754 29.762 -0.135 0.000 1.765 198 H HN 0.556 nan 8.280 nan 0.000 0.549 199 K N 0.941 121.179 120.400 -0.271 0.000 2.218 199 K HA -0.157 4.164 4.320 0.001 0.000 0.205 199 K C 1.354 178.039 176.600 0.140 0.000 1.046 199 K CA 2.171 58.416 56.287 -0.070 0.000 0.933 199 K CB 0.049 32.439 32.500 -0.182 0.000 0.728 199 K HN 0.684 nan 8.250 nan 0.000 0.454 200 T N -2.405 112.373 114.554 0.373 0.000 2.821 200 T HA -0.063 4.288 4.350 0.001 0.000 0.267 200 T C 1.050 175.810 174.700 0.101 0.000 1.046 200 T CA 0.882 63.102 62.100 0.200 0.000 1.139 200 T CB 0.009 68.959 68.868 0.136 0.000 0.871 200 T HN 0.092 nan 8.240 nan 0.000 0.454 201 S N 0.310 116.061 115.700 0.086 0.000 2.575 201 S HA 0.459 4.929 4.470 0.001 0.000 0.278 201 S C 1.114 175.731 174.600 0.028 0.000 1.139 201 S CA -0.094 58.132 58.200 0.043 0.000 0.954 201 S CB 1.734 64.951 63.200 0.028 0.000 1.054 201 S HN 0.458 nan 8.310 nan 0.000 0.483 202 T N 1.655 116.218 114.554 0.016 0.000 2.759 202 T HA -0.008 4.342 4.350 0.001 0.000 0.269 202 T C 0.795 175.495 174.700 0.000 0.000 1.042 202 T CA 1.055 63.158 62.100 0.005 0.000 1.140 202 T CB -0.462 68.408 68.868 0.003 0.000 0.864 202 T HN 0.468 nan 8.240 nan 0.000 0.455 203 S N 4.334 120.034 115.700 0.001 0.000 2.474 203 S HA 0.374 4.844 4.470 0.001 0.000 0.276 203 S C -2.256 172.340 174.600 -0.008 0.000 1.227 203 S CA -1.175 57.022 58.200 -0.005 0.000 1.050 203 S CB 0.800 63.997 63.200 -0.004 0.000 0.939 203 S HN 0.468 nan 8.310 nan 0.000 0.490 204 P HA 0.161 nan 4.420 nan 0.000 0.268 204 P C -0.573 176.708 177.300 -0.031 0.000 1.204 204 P CA -0.154 62.931 63.100 -0.025 0.000 0.768 204 P CB 0.453 32.133 31.700 -0.034 0.000 0.842 205 I N 3.458 124.006 120.570 -0.036 0.000 2.416 205 I HA 0.159 4.329 4.170 0.001 0.000 0.288 205 I C 0.848 176.928 176.117 -0.063 0.000 1.051 205 I CA -0.381 60.894 61.300 -0.042 0.000 1.375 205 I CB 1.073 39.048 38.000 -0.040 0.000 1.407 205 I HN 0.205 nan 8.210 nan 0.000 0.516 206 V N 4.136 124.014 119.914 -0.059 0.000 2.962 206 V HA 0.712 4.833 4.120 0.001 0.000 0.313 206 V C -0.853 175.200 176.094 -0.068 0.000 1.099 206 V CA -0.780 61.473 62.300 -0.079 0.000 0.971 206 V CB 2.343 34.123 31.823 -0.071 0.000 1.028 206 V HN 0.583 nan 8.190 nan 0.000 0.430 207 K N 2.217 122.565 120.400 -0.085 0.000 2.501 207 K HA 0.796 5.116 4.320 0.001 0.000 0.252 207 K C -1.019 175.566 176.600 -0.026 0.000 0.934 207 K CA -0.219 56.033 56.287 -0.057 0.000 0.797 207 K CB 2.270 34.722 32.500 -0.080 0.000 1.270 207 K HN 1.258 nan 8.250 nan 0.000 0.431 208 S N 0.783 116.507 115.700 0.040 0.000 2.625 208 S HA 0.839 5.310 4.470 0.001 0.000 0.271 208 S C -1.025 173.705 174.600 0.216 0.000 1.161 208 S CA -1.023 57.242 58.200 0.109 0.000 0.820 208 S CB 1.479 64.692 63.200 0.021 0.000 1.137 208 S HN 0.547 nan 8.310 nan 0.000 0.470 209 F N -0.878 119.130 119.950 0.097 0.000 2.641 209 F HA 0.702 5.230 4.527 0.001 0.000 0.308 209 F C -1.532 174.366 175.800 0.164 0.000 1.105 209 F CA -0.984 57.076 58.000 0.100 0.000 0.964 209 F CB 1.099 40.150 39.000 0.084 0.000 1.294 209 F HN 0.511 nan 8.300 nan 0.000 0.442 210 N N 2.579 121.332 118.700 0.088 0.000 2.456 210 N HA 0.253 4.993 4.740 0.001 0.000 0.288 210 N C 0.689 176.307 175.510 0.180 0.000 1.059 210 N CA -0.615 52.442 53.050 0.012 0.000 0.946 210 N CB 2.151 40.660 38.487 0.036 0.000 1.150 210 N HN 0.869 nan 8.380 nan 0.000 0.479 211 R N 1.037 121.606 120.500 0.114 0.000 2.261 211 R HA -0.111 4.229 4.340 0.001 0.000 0.236 211 R C 0.230 176.634 176.300 0.174 0.000 1.141 211 R CA 1.256 57.476 56.100 0.201 0.000 1.001 211 R CB 0.140 30.434 30.300 -0.009 0.000 0.866 211 R HN 0.536 nan 8.270 nan 0.000 0.468 212 N N 0.000 118.774 118.700 0.124 0.000 1.763 212 N HA 0.000 4.741 4.740 0.001 0.000 0.220 212 N CA 0.000 53.107 53.050 0.095 0.000 0.885 212 N CB 0.000 38.516 38.487 0.048 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667