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 1ahw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIR KYLNWYQQKP WKSPKTLIYY DATA SEQUENCE ATSLADGVPS RFSGSGSGQD YSLTISSLES DDTATYYcLQ HGESPYTFGG DATA SEQUENCE GTKLEINRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 I N 2.442 123.020 120.570 0.014 0.000 2.307 2 I HA 0.384 4.550 4.170 -0.007 0.000 0.287 2 I C -0.322 175.805 176.117 0.017 0.000 1.054 2 I CA -1.144 60.165 61.300 0.015 0.000 1.218 2 I CB 0.465 38.472 38.000 0.011 0.000 1.398 2 I HN 0.256 nan 8.210 nan 0.000 0.475 3 K N 7.665 128.080 120.400 0.025 0.000 2.270 3 K HA 0.389 4.704 4.320 -0.007 0.000 0.276 3 K C -0.830 175.793 176.600 0.039 0.000 1.023 3 K CA -0.479 55.827 56.287 0.031 0.000 0.955 3 K CB 0.659 33.180 32.500 0.035 0.000 0.975 3 K HN 0.559 nan 8.250 nan 0.000 0.471 4 M N 2.792 122.418 119.600 0.043 0.000 2.336 4 M HA 0.234 4.709 4.480 -0.007 0.000 0.342 4 M C -0.805 175.539 176.300 0.073 0.000 1.128 4 M CA -0.442 54.889 55.300 0.053 0.000 1.016 4 M CB 1.554 34.177 32.600 0.039 0.000 1.665 4 M HN 0.581 nan 8.290 nan 0.000 0.445 5 T N 2.345 116.951 114.554 0.087 0.000 2.934 5 T HA 0.382 4.728 4.350 -0.007 0.000 0.328 5 T C -0.348 174.424 174.700 0.120 0.000 1.068 5 T CA -0.582 61.574 62.100 0.093 0.000 1.018 5 T CB 1.365 70.279 68.868 0.077 0.000 1.009 5 T HN 0.592 nan 8.240 nan 0.000 0.471 6 Q N 2.425 122.305 119.800 0.134 0.000 2.230 6 Q HA 0.665 5.001 4.340 -0.007 0.000 0.253 6 Q C -0.756 175.325 176.000 0.136 0.000 0.919 6 Q CA -0.576 55.332 55.803 0.174 0.000 0.908 6 Q CB 0.860 29.720 28.738 0.203 0.000 1.245 6 Q HN 0.758 nan 8.270 nan 0.000 0.437 7 S N 3.158 118.938 115.700 0.133 0.000 2.540 7 S HA 0.729 5.194 4.470 -0.007 0.000 0.275 7 S C -2.852 171.790 174.600 0.070 0.000 1.123 7 S CA -1.406 56.847 58.200 0.089 0.000 0.907 7 S CB 1.898 65.142 63.200 0.074 0.000 1.081 7 S HN 0.482 nan 8.310 nan 0.000 0.476 8 P HA 0.544 nan 4.420 nan 0.000 0.283 8 P C 0.375 177.701 177.300 0.043 0.000 1.271 8 P CA -0.818 62.308 63.100 0.045 0.000 0.841 8 P CB 1.041 32.763 31.700 0.036 0.000 1.122 9 S N -0.470 115.256 115.700 0.044 0.000 2.356 9 S HA -0.028 4.437 4.470 -0.007 0.000 0.223 9 S C 0.981 175.590 174.600 0.016 0.000 1.032 9 S CA 1.291 59.512 58.200 0.035 0.000 1.005 9 S CB -0.468 62.757 63.200 0.041 0.000 0.867 9 S HN 0.765 nan 8.310 nan 0.000 0.449 10 S N 0.422 116.137 115.700 0.025 0.000 2.599 10 S HA 0.791 5.256 4.470 -0.007 0.000 0.287 10 S C -0.834 173.758 174.600 -0.013 0.000 1.105 10 S CA -1.111 57.081 58.200 -0.013 0.000 0.899 10 S CB 2.019 65.246 63.200 0.046 0.000 1.100 10 S HN 0.382 nan 8.310 nan 0.000 0.482 11 M N 0.365 119.862 119.600 -0.172 0.000 2.342 11 M HA 0.510 4.986 4.480 -0.007 0.000 0.276 11 M C -2.554 173.560 176.300 -0.310 0.000 1.054 11 M CA -0.672 54.576 55.300 -0.086 0.000 0.930 11 M CB 0.616 33.205 32.600 -0.018 0.000 1.929 11 M HN 0.539 nan 8.290 nan 0.000 0.492 12 Y N 1.978 122.305 120.300 0.044 0.000 2.320 12 Y HA 0.927 5.473 4.550 -0.007 0.000 0.334 12 Y C 0.238 176.164 175.900 0.044 0.000 1.055 12 Y CA -0.439 57.700 58.100 0.064 0.000 1.143 12 Y CB 1.728 40.238 38.460 0.082 0.000 1.193 12 Y HN 1.006 nan 8.280 nan 0.000 0.477 13 A N 1.317 124.206 122.820 0.116 0.000 2.587 13 A HA 0.806 5.121 4.320 -0.007 0.000 0.293 13 A C -0.798 176.821 177.584 0.057 0.000 1.087 13 A CA -0.866 51.213 52.037 0.069 0.000 0.692 13 A CB 0.992 19.995 19.000 0.006 0.000 1.291 13 A HN 0.665 nan 8.150 nan 0.000 0.407 14 S N 0.428 116.148 115.700 0.033 0.000 2.654 14 S HA 0.704 5.170 4.470 -0.007 0.000 0.283 14 S C 0.187 174.777 174.600 -0.016 0.000 1.180 14 S CA -0.736 57.471 58.200 0.013 0.000 1.021 14 S CB 0.442 63.649 63.200 0.012 0.000 1.018 14 S HN 0.658 nan 8.310 nan 0.000 0.532 15 L N 1.316 122.521 121.223 -0.029 0.000 2.489 15 L HA 0.277 4.613 4.340 -0.007 0.000 0.285 15 L C 1.889 178.733 176.870 -0.044 0.000 1.259 15 L CA 0.798 55.613 54.840 -0.041 0.000 0.828 15 L CB -0.726 41.307 42.059 -0.044 0.000 1.094 15 L HN 1.144 nan 8.230 nan 0.000 0.524 16 G N 0.214 108.981 108.800 -0.054 0.000 2.284 16 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.268 16 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.268 16 G C 0.369 175.231 174.900 -0.063 0.000 0.980 16 G CA 0.823 45.889 45.100 -0.058 0.000 0.631 16 G HN 0.702 nan 8.290 nan 0.000 0.548 17 E N -0.143 120.021 120.200 -0.059 0.000 2.392 17 E HA 0.571 4.917 4.350 -0.007 0.000 0.256 17 E C 0.681 177.229 176.600 -0.086 0.000 1.145 17 E CA -0.645 55.720 56.400 -0.059 0.000 0.929 17 E CB 0.344 30.020 29.700 -0.041 0.000 0.998 17 E HN 0.404 nan 8.360 nan 0.000 0.442 18 R N 1.327 121.776 120.500 -0.086 0.000 2.532 18 R HA 0.498 4.834 4.340 -0.007 0.000 0.295 18 R C -1.404 174.827 176.300 -0.116 0.000 0.968 18 R CA -0.714 55.317 56.100 -0.115 0.000 0.916 18 R CB 1.122 31.360 30.300 -0.103 0.000 1.124 18 R HN 0.339 nan 8.270 nan 0.000 0.463 19 V N -0.191 119.629 119.914 -0.156 0.000 2.876 19 V HA 0.654 4.770 4.120 -0.007 0.000 0.312 19 V C -0.843 175.136 176.094 -0.192 0.000 1.085 19 V CA -0.696 61.511 62.300 -0.156 0.000 0.945 19 V CB 2.159 33.885 31.823 -0.162 0.000 1.017 19 V HN 0.751 nan 8.190 nan 0.000 0.428 20 T N 5.050 119.507 114.554 -0.162 0.000 2.847 20 T HA 0.685 5.031 4.350 -0.007 0.000 0.291 20 T C -0.396 174.203 174.700 -0.169 0.000 0.998 20 T CA -0.040 61.953 62.100 -0.179 0.000 0.967 20 T CB 0.890 69.684 68.868 -0.124 0.000 0.954 20 T HN 0.635 nan 8.240 nan 0.000 0.441 21 I N 2.062 122.477 120.570 -0.258 0.000 2.577 21 I HA 0.526 4.692 4.170 -0.007 0.000 0.305 21 I C 0.533 176.585 176.117 -0.107 0.000 0.986 21 I CA -0.423 60.767 61.300 -0.184 0.000 1.189 21 I CB 1.896 39.726 38.000 -0.285 0.000 1.355 21 I HN 0.427 nan 8.210 nan 0.000 0.476 22 T N 3.528 118.142 114.554 0.101 0.000 2.900 22 T HA 0.455 4.801 4.350 -0.007 0.000 0.295 22 T C -1.483 173.446 174.700 0.382 0.000 1.044 22 T CA -0.291 61.954 62.100 0.243 0.000 0.995 22 T CB 1.289 70.234 68.868 0.127 0.000 1.072 22 T HN 0.535 nan 8.240 nan 0.000 0.473 23 c N 3.398 122.266 118.600 0.447 0.000 2.397 23 c HA 0.645 5.211 4.570 -0.007 0.000 0.325 23 c C -0.804 173.446 174.090 0.266 0.000 1.201 23 c CA -1.041 55.479 56.329 0.317 0.000 1.377 23 c CB 0.585 43.215 42.510 0.200 0.000 2.038 23 c HN 0.829 nan 8.230 nan 0.000 0.457 24 K N 2.561 123.068 120.400 0.179 0.000 2.323 24 K HA 0.762 5.077 4.320 -0.007 0.000 0.259 24 K C -0.360 176.316 176.600 0.127 0.000 0.947 24 K CA 0.089 56.462 56.287 0.144 0.000 0.819 24 K CB 1.569 34.123 32.500 0.090 0.000 1.109 24 K HN 0.739 nan 8.250 nan 0.000 0.429 25 A N 0.999 123.906 122.820 0.145 0.000 2.306 25 A HA 0.384 4.699 4.320 -0.007 0.000 0.330 25 A C 0.394 178.024 177.584 0.077 0.000 1.146 25 A CA -0.699 51.399 52.037 0.102 0.000 0.827 25 A CB 0.666 19.734 19.000 0.113 0.000 1.178 25 A HN 0.762 nan 8.150 nan 0.000 0.490 26 S N 0.627 116.360 115.700 0.055 0.000 2.942 26 S HA 0.337 4.803 4.470 -0.007 0.000 0.244 26 S C 0.072 174.696 174.600 0.039 0.000 1.011 26 S CA 0.241 58.467 58.200 0.042 0.000 1.102 26 S CB -1.164 62.056 63.200 0.034 0.000 0.812 26 S HN 1.039 nan 8.310 nan 0.000 0.486 27 Q N -1.428 118.401 119.800 0.049 0.000 2.898 27 Q HA 0.103 4.439 4.340 -0.007 0.000 0.228 27 Q C -2.020 174.018 176.000 0.064 0.000 1.012 27 Q CA -0.910 54.920 55.803 0.045 0.000 0.972 27 Q CB -0.490 28.268 28.738 0.033 0.000 2.038 27 Q HN 0.071 nan 8.270 nan 0.000 0.497 28 D N 3.077 123.512 120.400 0.058 0.000 2.793 28 D HA -0.057 4.579 4.640 -0.007 0.000 0.230 28 D C 0.921 177.280 176.300 0.098 0.000 1.139 28 D CA 0.733 54.779 54.000 0.076 0.000 0.838 28 D CB 0.533 41.365 40.800 0.054 0.000 1.149 28 D HN 0.586 nan 8.370 nan 0.000 0.526 29 I N 0.386 121.044 120.570 0.148 0.000 3.860 29 I HA 0.176 4.342 4.170 -0.007 0.000 0.319 29 I C 0.503 176.723 176.117 0.172 0.000 1.279 29 I CA -0.443 60.928 61.300 0.119 0.000 1.220 29 I CB -0.027 38.003 38.000 0.049 0.000 1.027 29 I HN 0.280 nan 8.210 nan 0.000 0.428 30 R N 2.207 122.805 120.500 0.163 0.000 3.332 30 R HA -0.179 4.157 4.340 -0.007 0.000 0.263 30 R C -0.112 176.144 176.300 -0.075 0.000 1.053 30 R CA 0.668 56.836 56.100 0.114 0.000 0.705 30 R CB -2.030 28.401 30.300 0.218 0.000 1.166 30 R HN 0.500 nan 8.270 nan 0.000 0.427 31 K N -2.321 118.059 120.400 -0.033 0.000 3.088 31 K HA -0.259 4.057 4.320 -0.007 0.000 0.273 31 K C -0.808 175.497 176.600 -0.492 0.000 1.111 31 K CA 1.532 57.642 56.287 -0.294 0.000 0.803 31 K CB -1.151 31.014 32.500 -0.558 0.000 1.226 31 K HN 0.406 nan 8.250 nan 0.000 0.485 32 Y N 0.355 120.549 120.300 -0.177 0.000 2.827 32 Y HA 0.384 4.929 4.550 -0.008 0.000 0.373 32 Y C -0.044 175.701 175.900 -0.258 0.000 1.198 32 Y CA -0.775 57.174 58.100 -0.251 0.000 1.589 32 Y CB 0.531 38.693 38.460 -0.497 0.000 1.682 32 Y HN 0.127 nan 8.280 nan 0.000 0.506 33 L N 1.546 122.644 121.223 -0.208 0.000 2.365 33 L HA 0.534 4.870 4.340 -0.007 0.000 0.273 33 L C -0.941 175.827 176.870 -0.171 0.000 1.000 33 L CA -0.370 54.240 54.840 -0.382 0.000 0.819 33 L CB 1.542 43.019 42.059 -0.969 0.000 1.284 33 L HN 0.286 nan 8.230 nan 0.000 0.418 34 N N 3.052 121.640 118.700 -0.187 0.000 2.249 34 N HA 0.426 5.161 4.740 -0.007 0.000 0.296 34 N C -1.915 173.495 175.510 -0.166 0.000 1.051 34 N CA -0.605 52.408 53.050 -0.062 0.000 0.815 34 N CB 1.523 40.076 38.487 0.111 0.000 1.487 34 N HN 0.426 nan 8.380 nan 0.000 0.475 35 W N 1.824 123.173 121.300 0.081 0.000 2.478 35 W HA 0.431 5.086 4.660 -0.008 0.000 0.318 35 W C -0.792 175.712 176.519 -0.025 0.000 1.062 35 W CA -0.449 56.978 57.345 0.138 0.000 1.210 35 W CB 0.788 30.307 29.460 0.098 0.000 1.325 35 W HN 0.374 nan 8.180 nan 0.000 0.496 36 Y N 1.641 122.187 120.300 0.410 0.000 2.446 36 Y HA 0.310 4.855 4.550 -0.008 0.000 0.345 36 Y C 0.011 176.053 175.900 0.236 0.000 0.984 36 Y CA -1.287 56.975 58.100 0.270 0.000 1.058 36 Y CB 2.085 40.684 38.460 0.231 0.000 1.220 36 Y HN 0.296 nan 8.280 nan 0.000 0.455 37 Q N 2.932 122.805 119.800 0.123 0.000 2.316 37 Q HA 0.368 4.704 4.340 -0.007 0.000 0.264 37 Q C -1.418 174.534 176.000 -0.079 0.000 0.987 37 Q CA -0.787 54.906 55.803 -0.184 0.000 0.852 37 Q CB 1.538 30.109 28.738 -0.279 0.000 1.287 37 Q HN 0.727 nan 8.270 nan 0.000 0.448 38 Q N 3.540 123.263 119.800 -0.129 0.000 2.339 38 Q HA 0.285 4.620 4.340 -0.007 0.000 0.268 38 Q C -1.127 174.810 176.000 -0.104 0.000 1.027 38 Q CA -0.750 55.027 55.803 -0.043 0.000 0.759 38 Q CB 1.208 29.988 28.738 0.070 0.000 1.244 38 Q HN 0.416 nan 8.270 nan 0.000 0.464 39 K N 3.275 123.631 120.400 -0.073 0.000 2.154 39 K HA 0.387 4.703 4.320 -0.007 0.000 0.264 39 K C -2.429 174.152 176.600 -0.031 0.000 1.008 39 K CA -1.979 54.278 56.287 -0.051 0.000 0.937 39 K CB 0.389 32.880 32.500 -0.015 0.000 1.002 39 K HN 0.443 nan 8.250 nan 0.000 0.469 40 P HA -0.094 nan 4.420 nan 0.000 0.266 40 P C -0.852 176.496 177.300 0.080 0.000 1.193 40 P CA 0.160 63.232 63.100 -0.047 0.000 0.770 40 P CB 0.105 31.852 31.700 0.079 0.000 0.836 41 W N 1.151 122.449 121.300 -0.003 0.000 6.880 41 W HA -0.214 4.445 4.660 -0.003 0.000 0.423 41 W C 0.170 176.683 176.519 -0.011 0.000 1.695 41 W CA 0.575 57.916 57.345 -0.006 0.000 1.126 41 W CB -1.674 27.784 29.460 -0.004 0.000 2.925 41 W HN 0.221 nan 8.180 nan 0.000 1.530 42 K N -0.041 120.407 120.400 0.080 0.000 2.562 42 K HA 0.364 4.680 4.320 -0.007 0.000 0.267 42 K C 0.133 176.739 176.600 0.009 0.000 0.938 42 K CA -0.605 55.714 56.287 0.054 0.000 0.840 42 K CB 1.580 34.102 32.500 0.036 0.000 1.390 42 K HN -0.070 nan 8.250 nan 0.000 0.428 43 S N 1.314 117.023 115.700 0.015 0.000 2.584 43 S HA 0.419 4.885 4.470 -0.007 0.000 0.270 43 S C -2.345 172.261 174.600 0.009 0.000 1.346 43 S CA -0.835 57.364 58.200 -0.002 0.000 1.018 43 S CB 0.172 63.379 63.200 0.011 0.000 0.899 43 S HN 0.230 nan 8.310 nan 0.000 0.542 44 P HA 0.359 nan 4.420 nan 0.000 0.274 44 P C -0.806 176.586 177.300 0.153 0.000 1.237 44 P CA -0.605 62.551 63.100 0.094 0.000 0.793 44 P CB 0.469 32.227 31.700 0.097 0.000 0.977 45 K N 0.313 120.791 120.400 0.130 0.000 2.316 45 K HA 0.423 4.739 4.320 -0.007 0.000 0.251 45 K C -0.704 175.841 176.600 -0.092 0.000 0.934 45 K CA -0.494 55.813 56.287 0.033 0.000 0.802 45 K CB 1.286 33.767 32.500 -0.031 0.000 1.171 45 K HN 0.288 nan 8.250 nan 0.000 0.426 46 T N 5.128 119.556 114.554 -0.210 0.000 2.992 46 T HA 0.210 4.556 4.350 -0.007 0.000 0.299 46 T C 1.196 175.729 174.700 -0.279 0.000 1.027 46 T CA -0.435 61.358 62.100 -0.512 0.000 1.001 46 T CB -0.253 68.385 68.868 -0.384 0.000 1.005 46 T HN 0.628 nan 8.240 nan 0.000 0.599 47 L N 4.415 125.482 121.223 -0.259 0.000 1.937 47 L HA 0.243 4.579 4.340 -0.007 0.000 0.213 47 L C 0.933 177.780 176.870 -0.038 0.000 1.077 47 L CA 1.144 55.871 54.840 -0.188 0.000 0.758 47 L CB -0.070 41.861 42.059 -0.213 0.000 0.888 47 L HN 0.559 nan 8.230 nan 0.000 0.433 48 I N -1.323 119.297 120.570 0.083 0.000 2.474 48 I HA 0.215 4.381 4.170 -0.007 0.000 0.294 48 I C -1.024 175.202 176.117 0.181 0.000 1.005 48 I CA -0.784 60.608 61.300 0.154 0.000 1.113 48 I CB 1.893 40.033 38.000 0.234 0.000 1.289 48 I HN 0.032 nan 8.210 nan 0.000 0.436 49 Y N 4.638 124.986 120.300 0.080 0.000 2.536 49 Y HA 0.513 5.059 4.550 -0.007 0.000 0.347 49 Y C -0.297 175.718 175.900 0.193 0.000 1.000 49 Y CA -1.803 56.356 58.100 0.097 0.000 1.051 49 Y CB 0.503 39.001 38.460 0.063 0.000 1.259 49 Y HN 0.562 nan 8.280 nan 0.000 0.468 50 Y N 2.735 123.070 120.300 0.059 0.000 3.125 50 Y HA -0.234 4.311 4.550 -0.007 0.000 0.200 50 Y C 1.110 176.925 175.900 -0.141 0.000 1.373 50 Y CA 1.199 59.252 58.100 -0.078 0.000 1.180 50 Y CB -1.372 37.037 38.460 -0.085 0.000 1.381 50 Y HN 1.682 nan 8.280 nan 0.000 0.501 51 A N -0.856 121.856 122.820 -0.179 0.000 3.310 51 A HA -0.408 3.907 4.320 -0.007 0.000 0.240 51 A C 1.910 179.502 177.584 0.013 0.000 0.530 51 A CA 3.571 55.562 52.037 -0.076 0.000 1.129 51 A CB -2.032 16.916 19.000 -0.087 0.000 1.333 51 A HN 2.025 nan 8.150 nan 0.000 0.674 52 T N -4.121 110.365 114.554 -0.113 0.000 3.186 52 T HA 0.548 4.894 4.350 -0.007 0.000 0.292 52 T C 0.218 174.834 174.700 -0.140 0.000 0.915 52 T CA 1.072 63.126 62.100 -0.077 0.000 0.902 52 T CB 0.044 68.870 68.868 -0.070 0.000 1.192 52 T HN 0.829 nan 8.240 nan 0.000 0.563 53 S N 2.135 117.637 115.700 -0.330 0.000 2.513 53 S HA 0.638 5.103 4.470 -0.007 0.000 0.276 53 S C -0.270 174.175 174.600 -0.258 0.000 1.254 53 S CA -0.620 57.328 58.200 -0.420 0.000 1.053 53 S CB 0.803 63.433 63.200 -0.950 0.000 0.958 53 S HN 0.343 nan 8.310 nan 0.000 0.491 54 L N 3.118 124.321 121.223 -0.033 0.000 2.417 54 L HA 0.573 4.908 4.340 -0.007 0.000 0.268 54 L C 0.570 177.553 176.870 0.189 0.000 1.158 54 L CA 0.433 55.316 54.840 0.072 0.000 0.819 54 L CB 0.555 42.657 42.059 0.073 0.000 1.112 54 L HN 0.826 nan 8.230 nan 0.000 0.458 55 A N 1.796 124.732 122.820 0.193 0.000 3.200 55 A HA 0.324 4.640 4.320 -0.007 0.000 0.208 55 A C -0.266 177.369 177.584 0.085 0.000 1.360 55 A CA -0.579 51.583 52.037 0.209 0.000 0.892 55 A CB -0.055 19.047 19.000 0.171 0.000 1.600 55 A HN 0.669 nan 8.150 nan 0.000 0.501 56 D N 0.907 121.326 120.400 0.031 0.000 3.757 56 D HA 0.115 4.751 4.640 -0.007 0.000 0.272 56 D C 1.265 177.570 176.300 0.009 0.000 1.541 56 D CA 1.925 55.928 54.000 0.006 0.000 1.161 56 D CB -0.766 40.023 40.800 -0.018 0.000 1.224 56 D HN 1.157 nan 8.370 nan 0.000 0.658 57 G N 2.166 110.980 108.800 0.023 0.000 2.321 57 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.287 57 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.287 57 G C 0.585 175.499 174.900 0.024 0.000 1.018 57 G CA 0.163 45.278 45.100 0.024 0.000 0.855 57 G HN 0.489 nan 8.290 nan 0.000 0.507 58 V N 0.759 120.687 119.914 0.023 0.000 2.686 58 V HA 0.336 4.451 4.120 -0.007 0.000 0.295 58 V C -1.009 175.150 176.094 0.109 0.000 1.055 58 V CA -1.135 61.174 62.300 0.015 0.000 1.050 58 V CB 1.290 33.088 31.823 -0.041 0.000 0.984 58 V HN 0.208 nan 8.190 nan 0.000 0.482 59 P HA 0.113 nan 4.420 nan 0.000 0.268 59 P C 0.731 178.173 177.300 0.237 0.000 1.205 59 P CA -0.076 63.168 63.100 0.241 0.000 0.771 59 P CB 0.542 32.445 31.700 0.338 0.000 0.858 60 S N 2.921 118.691 115.700 0.118 0.000 2.465 60 S HA -0.223 4.243 4.470 -0.007 0.000 0.241 60 S C 1.429 176.048 174.600 0.030 0.000 1.000 60 S CA 0.797 59.040 58.200 0.072 0.000 0.964 60 S CB -0.741 62.480 63.200 0.034 0.000 0.763 60 S HN 0.586 nan 8.310 nan 0.000 0.512 61 R N -0.127 120.360 120.500 -0.022 0.000 2.316 61 R HA 0.196 4.532 4.340 -0.007 0.000 0.202 61 R C -0.455 175.660 176.300 -0.309 0.000 1.029 61 R CA 0.176 56.169 56.100 -0.178 0.000 1.018 61 R CB -0.463 29.681 30.300 -0.260 0.000 0.888 61 R HN 0.350 nan 8.270 nan 0.000 0.471 62 F N 1.804 121.723 119.950 -0.052 0.000 2.385 62 F HA 0.354 4.877 4.527 -0.007 0.000 0.336 62 F C 0.323 176.078 175.800 -0.076 0.000 1.100 62 F CA -0.106 57.849 58.000 -0.076 0.000 1.116 62 F CB 1.747 40.723 39.000 -0.041 0.000 1.166 62 F HN 0.091 nan 8.300 nan 0.000 0.511 63 S N 0.805 116.541 115.700 0.061 0.000 2.543 63 S HA 0.828 5.294 4.470 -0.007 0.000 0.274 63 S C -0.864 173.710 174.600 -0.043 0.000 1.149 63 S CA -0.959 57.246 58.200 0.008 0.000 0.866 63 S CB 1.428 64.612 63.200 -0.027 0.000 1.111 63 S HN 0.979 nan 8.310 nan 0.000 0.457 64 G N 0.382 109.178 108.800 -0.006 0.000 2.638 64 G HA2 0.659 4.615 3.960 -0.007 0.000 0.302 64 G HA3 0.659 4.615 3.960 -0.007 0.000 0.302 64 G C -1.204 173.734 174.900 0.063 0.000 1.365 64 G CA -0.669 44.444 45.100 0.022 0.000 0.987 64 G HN 0.769 nan 8.290 nan 0.000 0.495 65 S N -1.075 114.672 115.700 0.078 0.000 2.566 65 S HA 0.976 5.442 4.470 -0.007 0.000 0.298 65 S C 0.105 174.758 174.600 0.088 0.000 1.083 65 S CA -0.069 58.158 58.200 0.047 0.000 0.978 65 S CB 2.053 65.248 63.200 -0.008 0.000 1.073 65 S HN 1.717 nan 8.310 nan 0.000 0.491 66 G N 0.269 109.067 108.800 -0.003 0.000 2.340 66 G HA2 0.498 4.454 3.960 -0.007 0.000 0.298 66 G HA3 0.498 4.454 3.960 -0.007 0.000 0.298 66 G C -1.617 173.135 174.900 -0.246 0.000 1.498 66 G CA -0.481 44.495 45.100 -0.205 0.000 0.847 66 G HN 0.696 nan 8.290 nan 0.000 0.594 67 S N -0.530 114.850 115.700 -0.532 0.000 2.584 67 S HA 0.625 5.091 4.470 -0.007 0.000 0.282 67 S C 0.803 175.219 174.600 -0.306 0.000 1.138 67 S CA 1.005 59.038 58.200 -0.278 0.000 0.987 67 S CB 0.672 63.771 63.200 -0.168 0.000 1.137 67 S HN 2.763 nan 8.310 nan 0.000 0.457 68 G N 3.853 112.602 108.800 -0.085 0.000 3.274 68 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.313 68 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.313 68 G C 0.569 175.486 174.900 0.028 0.000 1.295 68 G CA 1.025 46.121 45.100 -0.007 0.000 1.004 68 G HN 0.649 nan 8.290 nan 0.000 0.614 69 Q N 0.689 120.434 119.800 -0.091 0.000 2.280 69 Q HA 0.202 4.537 4.340 -0.007 0.000 0.228 69 Q C -0.448 175.499 176.000 -0.089 0.000 0.857 69 Q CA 0.115 55.919 55.803 0.001 0.000 0.939 69 Q CB 0.855 29.601 28.738 0.014 0.000 1.114 69 Q HN 0.571 nan 8.270 nan 0.000 0.514 70 D N 0.136 120.319 120.400 -0.361 0.000 2.303 70 D HA 0.297 4.933 4.640 -0.007 0.000 0.236 70 D C -1.100 174.804 176.300 -0.660 0.000 1.068 70 D CA -0.019 53.792 54.000 -0.314 0.000 0.830 70 D CB 1.085 41.767 40.800 -0.196 0.000 1.109 70 D HN -0.037 nan 8.370 nan 0.000 0.496 71 Y N 0.180 120.545 120.300 0.108 0.000 2.524 71 Y HA 0.355 4.901 4.550 -0.007 0.000 0.347 71 Y C 0.122 176.202 175.900 0.299 0.000 1.005 71 Y CA -0.784 57.432 58.100 0.193 0.000 1.025 71 Y CB 2.291 40.865 38.460 0.190 0.000 1.275 71 Y HN 0.248 nan 8.280 nan 0.000 0.460 72 S N 2.829 118.783 115.700 0.423 0.000 2.543 72 S HA 0.670 5.136 4.470 -0.007 0.000 0.271 72 S C -1.975 172.553 174.600 -0.121 0.000 1.148 72 S CA -0.850 57.453 58.200 0.172 0.000 0.914 72 S CB 1.504 64.723 63.200 0.032 0.000 1.096 72 S HN 0.762 nan 8.310 nan 0.000 0.471 73 L N 2.955 123.761 121.223 -0.694 0.000 2.325 73 L HA 0.829 5.165 4.340 -0.007 0.000 0.278 73 L C -0.539 176.025 176.870 -0.509 0.000 1.023 73 L CA -0.194 54.102 54.840 -0.906 0.000 0.811 73 L CB 1.949 43.052 42.059 -1.592 0.000 1.249 73 L HN 1.138 nan 8.230 nan 0.000 0.431 74 T N 2.321 116.672 114.554 -0.339 0.000 2.921 74 T HA 0.567 4.913 4.350 -0.007 0.000 0.297 74 T C -0.676 173.847 174.700 -0.294 0.000 1.013 74 T CA -0.581 61.353 62.100 -0.278 0.000 0.990 74 T CB 1.349 70.103 68.868 -0.192 0.000 1.023 74 T HN 0.387 nan 8.240 nan 0.000 0.447 75 I N 3.478 123.837 120.570 -0.352 0.000 2.339 75 I HA 0.288 4.454 4.170 -0.007 0.000 0.290 75 I C 1.288 177.213 176.117 -0.320 0.000 0.994 75 I CA -0.563 60.450 61.300 -0.478 0.000 1.191 75 I CB 1.911 39.592 38.000 -0.531 0.000 1.343 75 I HN 0.793 nan 8.210 nan 0.000 0.458 76 S N 2.562 118.087 115.700 -0.292 0.000 2.325 76 S HA -0.051 4.415 4.470 -0.007 0.000 0.213 76 S C 0.881 175.380 174.600 -0.169 0.000 1.031 76 S CA 0.766 58.850 58.200 -0.193 0.000 0.984 76 S CB 0.004 63.108 63.200 -0.159 0.000 0.939 76 S HN 0.615 nan 8.310 nan 0.000 0.438 77 S N 1.744 117.337 115.700 -0.178 0.000 2.488 77 S HA 0.467 4.933 4.470 -0.007 0.000 0.310 77 S C -0.613 173.892 174.600 -0.159 0.000 1.093 77 S CA -0.544 57.573 58.200 -0.138 0.000 1.129 77 S CB 0.232 63.368 63.200 -0.106 0.000 0.989 77 S HN 0.253 nan 8.310 nan 0.000 0.479 78 L N 4.742 125.881 121.223 -0.141 0.000 2.490 78 L HA 0.297 4.633 4.340 -0.007 0.000 0.274 78 L C 0.313 177.133 176.870 -0.083 0.000 1.201 78 L CA 1.174 55.938 54.840 -0.127 0.000 0.869 78 L CB 0.336 42.337 42.059 -0.096 0.000 1.123 78 L HN 0.607 nan 8.230 nan 0.000 0.484 79 E N 1.711 121.874 120.200 -0.061 0.000 2.431 79 E HA 0.346 4.692 4.350 -0.007 0.000 0.268 79 E C 0.553 177.147 176.600 -0.010 0.000 0.953 79 E CA -0.619 55.761 56.400 -0.033 0.000 0.810 79 E CB 1.604 31.290 29.700 -0.024 0.000 1.369 79 E HN 0.591 nan 8.360 nan 0.000 0.440 80 S N 1.258 116.951 115.700 -0.012 0.000 2.359 80 S HA -0.165 4.300 4.470 -0.007 0.000 0.222 80 S C 0.960 175.564 174.600 0.007 0.000 1.038 80 S CA 1.843 60.035 58.200 -0.014 0.000 1.051 80 S CB -0.334 62.852 63.200 -0.023 0.000 0.944 80 S HN 0.662 nan 8.310 nan 0.000 0.433 81 D N 0.975 121.391 120.400 0.026 0.000 2.977 81 D HA 0.065 4.701 4.640 -0.007 0.000 0.241 81 D C -0.475 175.883 176.300 0.097 0.000 1.206 81 D CA 0.112 54.139 54.000 0.045 0.000 0.902 81 D CB -0.137 40.687 40.800 0.041 0.000 1.131 81 D HN 0.169 nan 8.370 nan 0.000 0.447 82 D N -0.442 120.023 120.400 0.108 0.000 2.469 82 D HA 0.006 4.641 4.640 -0.007 0.000 0.213 82 D C -0.047 176.352 176.300 0.166 0.000 1.135 82 D CA 0.158 54.285 54.000 0.212 0.000 0.834 82 D CB 0.537 41.449 40.800 0.186 0.000 1.009 82 D HN 0.105 nan 8.370 nan 0.000 0.507 83 T N 1.206 115.800 114.554 0.066 0.000 2.750 83 T HA 0.609 4.954 4.350 -0.007 0.000 0.286 83 T C 0.232 174.928 174.700 -0.007 0.000 0.911 83 T CA -0.192 61.924 62.100 0.028 0.000 1.130 83 T CB 0.947 69.808 68.868 -0.012 0.000 0.873 83 T HN 0.122 nan 8.240 nan 0.000 0.536 84 A N 3.210 126.006 122.820 -0.040 0.000 2.483 84 A HA 0.797 5.113 4.320 -0.007 0.000 0.306 84 A C -0.561 176.875 177.584 -0.247 0.000 1.137 84 A CA -1.048 50.876 52.037 -0.188 0.000 0.626 84 A CB 0.900 19.695 19.000 -0.342 0.000 1.352 84 A HN 0.530 nan 8.150 nan 0.000 0.508 85 T N 0.741 115.082 114.554 -0.355 0.000 2.829 85 T HA 0.652 4.998 4.350 -0.007 0.000 0.280 85 T C -1.571 172.811 174.700 -0.530 0.000 0.999 85 T CA 0.143 62.040 62.100 -0.337 0.000 0.983 85 T CB 0.589 69.291 68.868 -0.278 0.000 0.968 85 T HN 0.360 nan 8.240 nan 0.000 0.446 86 Y N 1.473 121.638 120.300 -0.224 0.000 2.377 86 Y HA 0.620 5.167 4.550 -0.006 0.000 0.339 86 Y C -0.497 175.305 175.900 -0.162 0.000 1.011 86 Y CA -1.049 57.023 58.100 -0.046 0.000 1.093 86 Y CB 1.140 39.659 38.460 0.098 0.000 1.201 86 Y HN 0.581 nan 8.280 nan 0.000 0.455 87 Y N 0.961 121.521 120.300 0.433 0.000 2.536 87 Y HA 0.605 5.151 4.550 -0.008 0.000 0.347 87 Y C -0.155 175.954 175.900 0.349 0.000 1.000 87 Y CA -1.453 56.849 58.100 0.337 0.000 1.051 87 Y CB 1.678 40.239 38.460 0.168 0.000 1.259 87 Y HN 0.756 nan 8.280 nan 0.000 0.468 88 c N 3.071 121.807 118.600 0.227 0.000 2.411 88 c HA 0.850 5.416 4.570 -0.007 0.000 0.330 88 c C -1.048 173.037 174.090 -0.010 0.000 1.224 88 c CA -0.978 55.146 56.329 -0.341 0.000 1.770 88 c CB 0.909 42.792 42.510 -1.045 0.000 2.297 88 c HN 0.862 nan 8.230 nan 0.000 0.507 89 L N 4.245 125.425 121.223 -0.071 0.000 2.406 89 L HA 0.541 4.876 4.340 -0.007 0.000 0.272 89 L C -0.557 176.197 176.870 -0.194 0.000 0.980 89 L CA 0.030 54.772 54.840 -0.164 0.000 0.831 89 L CB 1.800 43.717 42.059 -0.236 0.000 1.253 89 L HN 1.162 nan 8.230 nan 0.000 0.406 90 Q N 4.299 123.969 119.800 -0.218 0.000 2.243 90 Q HA 0.409 4.745 4.340 -0.007 0.000 0.252 90 Q C -0.514 175.340 176.000 -0.244 0.000 0.909 90 Q CA 0.027 55.731 55.803 -0.166 0.000 0.922 90 Q CB 1.030 29.668 28.738 -0.167 0.000 1.215 90 Q HN 0.657 nan 8.270 nan 0.000 0.427 91 H N 1.652 120.424 119.070 -0.496 0.000 2.924 91 H HA 0.342 4.894 4.556 -0.007 0.000 0.229 91 H C 0.096 174.986 175.328 -0.730 0.000 1.345 91 H CA -0.183 55.227 56.048 -1.063 0.000 1.044 91 H CB 0.033 29.183 29.762 -1.019 0.000 2.221 91 H HN 0.784 nan 8.280 nan 0.000 0.574 92 G N 0.797 109.245 108.800 -0.587 0.000 2.539 92 G HA2 0.102 4.057 3.960 -0.007 0.000 0.215 92 G HA3 0.102 4.057 3.960 -0.007 0.000 0.215 92 G C 0.120 174.822 174.900 -0.331 0.000 1.141 92 G CA 0.291 45.062 45.100 -0.548 0.000 0.806 92 G HN 0.574 nan 8.290 nan 0.000 0.533 93 E N -0.759 119.361 120.200 -0.133 0.000 2.388 93 E HA 0.397 4.742 4.350 -0.007 0.000 0.282 93 E C -1.383 175.307 176.600 0.149 0.000 1.026 93 E CA -0.859 55.554 56.400 0.022 0.000 0.820 93 E CB 0.595 30.279 29.700 -0.028 0.000 1.226 93 E HN -0.071 nan 8.360 nan 0.000 0.432 94 S N 2.635 118.412 115.700 0.128 0.000 2.549 94 S HA 0.216 4.681 4.470 -0.007 0.000 0.286 94 S C -1.695 172.929 174.600 0.039 0.000 1.314 94 S CA -0.665 57.575 58.200 0.066 0.000 1.062 94 S CB -0.259 62.915 63.200 -0.043 0.000 0.865 94 S HN 0.412 nan 8.310 nan 0.000 0.498 95 P HA 0.304 nan 4.420 nan 0.000 0.281 95 P C -1.258 176.143 177.300 0.168 0.000 1.264 95 P CA -0.650 62.470 63.100 0.034 0.000 0.824 95 P CB 0.456 32.152 31.700 -0.007 0.000 1.092 96 Y N -0.134 120.088 120.300 -0.131 0.000 2.359 96 Y HA 0.257 4.803 4.550 -0.008 0.000 0.334 96 Y C 0.995 176.734 175.900 -0.268 0.000 1.058 96 Y CA -0.175 57.805 58.100 -0.199 0.000 1.244 96 Y CB 0.139 38.454 38.460 -0.243 0.000 1.187 96 Y HN 0.154 nan 8.280 nan 0.000 0.510 97 T N 5.601 120.071 114.554 -0.140 0.000 2.792 97 T HA 0.455 4.801 4.350 -0.007 0.000 0.280 97 T C -0.643 173.932 174.700 -0.208 0.000 0.990 97 T CA -0.508 61.507 62.100 -0.141 0.000 0.960 97 T CB 0.240 69.085 68.868 -0.038 0.000 0.939 97 T HN 0.116 nan 8.240 nan 0.000 0.439 98 F N 1.724 121.654 119.950 -0.034 0.000 2.385 98 F HA 0.577 5.100 4.527 -0.007 0.000 0.336 98 F C 1.348 177.163 175.800 0.025 0.000 1.100 98 F CA -0.406 57.568 58.000 -0.043 0.000 1.116 98 F CB 0.761 39.690 39.000 -0.118 0.000 1.166 98 F HN 0.662 nan 8.300 nan 0.000 0.511 99 G N 0.647 109.606 108.800 0.265 0.000 2.588 99 G HA2 0.360 4.316 3.960 -0.007 0.000 0.278 99 G HA3 0.360 4.316 3.960 -0.007 0.000 0.278 99 G C 1.047 176.116 174.900 0.281 0.000 1.307 99 G CA -0.288 44.938 45.100 0.210 0.000 1.016 99 G HN 0.909 nan 8.290 nan 0.000 0.503 100 G N -1.383 107.542 108.800 0.209 0.000 2.679 100 G HA2 0.446 4.402 3.960 -0.007 0.000 0.212 100 G HA3 0.446 4.402 3.960 -0.007 0.000 0.212 100 G C 1.070 176.087 174.900 0.196 0.000 1.137 100 G CA 0.980 46.196 45.100 0.194 0.000 0.787 100 G HN 1.936 nan 8.290 nan 0.000 0.534 101 G N -1.226 107.677 108.800 0.170 0.000 2.785 101 G HA2 0.245 4.201 3.960 -0.007 0.000 0.685 101 G HA3 0.245 4.201 3.960 -0.007 0.000 0.685 101 G C -0.121 174.719 174.900 -0.099 0.000 1.480 101 G CA 0.201 45.200 45.100 -0.167 0.000 0.915 101 G HN 1.475 nan 8.290 nan 0.000 0.576 102 T N -1.299 113.185 114.554 -0.117 0.000 2.912 102 T HA 0.694 5.040 4.350 -0.007 0.000 0.299 102 T C -0.494 174.191 174.700 -0.026 0.000 1.052 102 T CA -0.481 61.602 62.100 -0.028 0.000 0.996 102 T CB 2.086 70.973 68.868 0.032 0.000 1.070 102 T HN 0.798 nan 8.240 nan 0.000 0.465 103 K N 3.877 124.252 120.400 -0.042 0.000 2.316 103 K HA 0.494 4.810 4.320 -0.007 0.000 0.267 103 K C -0.762 175.788 176.600 -0.083 0.000 1.025 103 K CA -0.787 55.467 56.287 -0.054 0.000 0.896 103 K CB 0.804 33.259 32.500 -0.075 0.000 1.124 103 K HN 0.645 nan 8.250 nan 0.000 0.451 104 L N 3.890 125.111 121.223 -0.004 0.000 2.265 104 L HA 0.251 4.587 4.340 -0.007 0.000 0.288 104 L C -0.143 176.666 176.870 -0.103 0.000 1.058 104 L CA -0.121 54.689 54.840 -0.050 0.000 0.809 104 L CB 0.949 43.066 42.059 0.098 0.000 1.179 104 L HN 0.659 nan 8.230 nan 0.000 0.429 105 E N 5.434 125.486 120.200 -0.248 0.000 2.187 105 E HA 0.260 4.606 4.350 -0.007 0.000 0.268 105 E C -1.018 175.577 176.600 -0.009 0.000 0.896 105 E CA -0.873 55.446 56.400 -0.136 0.000 0.766 105 E CB 1.729 31.276 29.700 -0.254 0.000 1.142 105 E HN 0.346 nan 8.360 nan 0.000 0.408 106 I N 3.587 124.197 120.570 0.068 0.000 2.441 106 I HA 0.161 4.326 4.170 -0.007 0.000 0.287 106 I C 0.548 176.764 176.117 0.166 0.000 1.049 106 I CA -0.351 60.995 61.300 0.075 0.000 1.381 106 I CB 0.097 38.105 38.000 0.012 0.000 1.409 106 I HN 0.461 nan 8.210 nan 0.000 0.523 107 N N 6.295 125.088 118.700 0.155 0.000 2.444 107 N HA 0.344 5.080 4.740 -0.007 0.000 0.271 107 N C -0.198 175.285 175.510 -0.044 0.000 1.069 107 N CA -0.486 52.676 53.050 0.188 0.000 0.965 107 N CB 0.981 39.581 38.487 0.188 0.000 1.092 107 N HN 0.533 nan 8.380 nan 0.000 0.476 108 R N 2.255 122.560 120.500 -0.325 0.000 2.795 108 R HA 0.523 4.859 4.340 -0.007 0.000 0.268 108 R C -1.517 174.557 176.300 -0.377 0.000 1.041 108 R CA -0.670 55.196 56.100 -0.391 0.000 0.927 108 R CB 0.480 30.527 30.300 -0.422 0.000 1.235 108 R HN 0.419 nan 8.270 nan 0.000 0.463 109 A N 1.939 124.645 122.820 -0.190 0.000 2.546 109 A HA 0.136 4.451 4.320 -0.007 0.000 0.243 109 A C -0.436 177.151 177.584 0.006 0.000 1.063 109 A CA 0.243 52.245 52.037 -0.058 0.000 0.757 109 A CB -0.384 18.598 19.000 -0.030 0.000 0.991 109 A HN 0.666 nan 8.150 nan 0.000 0.503 110 D N 0.394 120.878 120.400 0.139 0.000 2.474 110 D HA 0.386 5.022 4.640 -0.007 0.000 0.232 110 D C 0.271 176.716 176.300 0.242 0.000 1.177 110 D CA 2.030 56.190 54.000 0.268 0.000 0.876 110 D CB 0.448 41.369 40.800 0.202 0.000 1.208 110 D HN 0.904 nan 8.370 nan 0.000 0.464 111 A N 0.465 123.498 122.820 0.354 0.000 2.540 111 A HA 0.673 4.988 4.320 -0.007 0.000 0.297 111 A C -1.008 176.781 177.584 0.341 0.000 1.056 111 A CA -0.516 51.697 52.037 0.294 0.000 0.700 111 A CB 1.384 20.542 19.000 0.262 0.000 1.280 111 A HN 0.550 nan 8.150 nan 0.000 0.398 112 A N 3.892 126.855 122.820 0.238 0.000 2.328 112 A HA 0.748 5.064 4.320 -0.007 0.000 0.284 112 A C -2.175 175.502 177.584 0.155 0.000 1.160 112 A CA -1.482 50.678 52.037 0.206 0.000 0.818 112 A CB -0.281 18.808 19.000 0.148 0.000 1.087 112 A HN 0.603 nan 8.150 nan 0.000 0.504 113 P HA 0.097 nan 4.420 nan 0.000 0.266 113 P C -0.029 177.325 177.300 0.091 0.000 1.195 113 P CA 0.345 63.519 63.100 0.124 0.000 0.768 113 P CB 0.550 32.220 31.700 -0.051 0.000 0.838 114 T N 0.156 114.774 114.554 0.107 0.000 2.749 114 T HA 0.407 4.752 4.350 -0.007 0.000 0.287 114 T C 0.196 174.951 174.700 0.091 0.000 0.970 114 T CA -0.643 61.507 62.100 0.082 0.000 0.980 114 T CB 0.242 69.156 68.868 0.078 0.000 0.924 114 T HN 0.104 nan 8.240 nan 0.000 0.456 115 V N 3.347 123.300 119.914 0.066 0.000 3.214 115 V HA 0.696 4.812 4.120 -0.007 0.000 0.306 115 V C 0.497 176.658 176.094 0.113 0.000 1.078 115 V CA -0.640 61.703 62.300 0.072 0.000 1.077 115 V CB 1.595 33.422 31.823 0.008 0.000 1.121 115 V HN 1.126 nan 8.190 nan 0.000 0.468 116 S N 1.573 117.367 115.700 0.156 0.000 2.543 116 S HA 0.618 5.084 4.470 -0.007 0.000 0.273 116 S C -1.025 173.677 174.600 0.170 0.000 1.152 116 S CA -0.373 57.942 58.200 0.191 0.000 0.910 116 S CB 1.710 65.220 63.200 0.517 0.000 1.105 116 S HN 0.699 nan 8.310 nan 0.000 0.465 117 I N 2.499 123.044 120.570 -0.042 0.000 2.619 117 I HA 0.718 4.884 4.170 -0.007 0.000 0.292 117 I C -2.082 173.874 176.117 -0.267 0.000 1.100 117 I CA -0.932 60.404 61.300 0.061 0.000 1.043 117 I CB 1.175 39.263 38.000 0.146 0.000 1.239 117 I HN 0.591 nan 8.210 nan 0.000 0.420 118 F N 6.651 126.495 119.950 -0.177 0.000 2.547 118 F HA 0.615 5.139 4.527 -0.006 0.000 0.316 118 F C -2.491 173.035 175.800 -0.457 0.000 1.121 118 F CA -2.310 55.523 58.000 -0.278 0.000 0.911 118 F CB 1.696 40.556 39.000 -0.234 0.000 1.179 118 F HN 0.198 nan 8.300 nan 0.000 0.443 119 P HA 0.333 nan 4.420 nan 0.000 0.284 119 P C -2.601 174.481 177.300 -0.364 0.000 1.258 119 P CA -1.689 60.911 63.100 -0.833 0.000 0.824 119 P CB 0.491 31.490 31.700 -1.168 0.000 1.038 120 P HA -0.048 nan 4.420 nan 0.000 0.253 120 P C -0.146 177.077 177.300 -0.128 0.000 1.170 120 P CA 0.472 63.393 63.100 -0.298 0.000 0.806 120 P CB -0.511 30.858 31.700 -0.553 0.000 0.775 121 S N 1.957 117.597 115.700 -0.100 0.000 2.573 121 S HA -0.049 4.416 4.470 -0.007 0.000 0.297 121 S C 1.470 176.058 174.600 -0.020 0.000 1.280 121 S CA 0.120 58.293 58.200 -0.045 0.000 1.061 121 S CB 0.187 63.364 63.200 -0.040 0.000 0.812 121 S HN 0.491 nan 8.310 nan 0.000 0.500 122 S N 1.788 117.492 115.700 0.007 0.000 2.400 122 S HA -0.226 4.240 4.470 -0.007 0.000 0.232 122 S C 1.545 176.151 174.600 0.009 0.000 1.025 122 S CA 1.154 59.368 58.200 0.023 0.000 0.993 122 S CB -0.634 62.582 63.200 0.027 0.000 0.808 122 S HN 0.866 nan 8.310 nan 0.000 0.478 123 E N 1.356 121.555 120.200 -0.002 0.000 2.038 123 E HA -0.245 4.101 4.350 -0.007 0.000 0.195 123 E C 2.385 178.976 176.600 -0.014 0.000 1.000 123 E CA 1.407 57.803 56.400 -0.007 0.000 0.803 123 E CB -0.228 29.465 29.700 -0.011 0.000 0.750 123 E HN 0.706 nan 8.360 nan 0.000 0.448 124 Q N 0.264 120.048 119.800 -0.028 0.000 2.096 124 Q HA -0.198 4.138 4.340 -0.007 0.000 0.204 124 Q C 2.300 178.283 176.000 -0.029 0.000 0.982 124 Q CA 1.402 57.180 55.803 -0.041 0.000 0.850 124 Q CB -0.131 28.564 28.738 -0.073 0.000 0.901 124 Q HN 0.355 nan 8.270 nan 0.000 0.422 125 L N 0.232 121.447 121.223 -0.014 0.000 2.129 125 L HA -0.209 4.126 4.340 -0.007 0.000 0.212 125 L C 2.339 179.220 176.870 0.018 0.000 1.087 125 L CA 1.487 56.337 54.840 0.016 0.000 0.757 125 L CB -0.662 41.434 42.059 0.062 0.000 0.896 125 L HN 0.289 nan 8.230 nan 0.000 0.434 126 T N -1.139 113.421 114.554 0.010 0.000 2.897 126 T HA -0.149 4.197 4.350 -0.007 0.000 0.271 126 T C 2.030 176.733 174.700 0.004 0.000 1.084 126 T CA 1.529 63.634 62.100 0.009 0.000 1.123 126 T CB -0.073 68.797 68.868 0.004 0.000 0.865 126 T HN 0.357 nan 8.240 nan 0.000 0.496 127 S N -0.315 115.383 115.700 -0.003 0.000 2.425 127 S HA 0.331 4.797 4.470 -0.007 0.000 0.225 127 S C 1.984 176.582 174.600 -0.003 0.000 1.024 127 S CA 0.733 58.929 58.200 -0.006 0.000 0.951 127 S CB 0.182 63.372 63.200 -0.016 0.000 0.796 127 S HN 0.703 nan 8.310 nan 0.000 0.498 128 G N 0.227 109.027 108.800 -0.000 0.000 2.367 128 G HA2 0.046 4.001 3.960 -0.007 0.000 0.181 128 G HA3 0.046 4.001 3.960 -0.007 0.000 0.181 128 G C 0.138 175.039 174.900 0.001 0.000 1.000 128 G CA -0.313 44.791 45.100 0.007 0.000 0.693 128 G HN 0.825 nan 8.290 nan 0.000 0.480 129 G N -0.666 108.121 108.800 -0.022 0.000 2.788 129 G HA2 0.963 4.919 3.960 -0.007 0.000 0.293 129 G HA3 0.963 4.919 3.960 -0.007 0.000 0.293 129 G C -0.701 174.143 174.900 -0.094 0.000 1.305 129 G CA -0.075 44.996 45.100 -0.048 0.000 1.005 129 G HN 1.624 nan 8.290 nan 0.000 0.496 130 A N -0.506 122.216 122.820 -0.165 0.000 2.488 130 A HA 0.730 5.046 4.320 -0.007 0.000 0.295 130 A C -0.741 176.628 177.584 -0.359 0.000 1.045 130 A CA -0.448 51.403 52.037 -0.310 0.000 0.703 130 A CB 1.570 20.258 19.000 -0.520 0.000 1.271 130 A HN 0.942 nan 8.150 nan 0.000 0.400 131 S N 1.249 116.737 115.700 -0.353 0.000 2.707 131 S HA 0.532 4.998 4.470 -0.007 0.000 0.312 131 S C -0.180 174.207 174.600 -0.354 0.000 1.116 131 S CA -0.495 57.509 58.200 -0.326 0.000 1.078 131 S CB 1.135 64.203 63.200 -0.220 0.000 0.997 131 S HN 1.500 nan 8.310 nan 0.000 0.477 132 V N 2.079 121.733 119.914 -0.434 0.000 2.498 132 V HA 0.690 4.805 4.120 -0.007 0.000 0.279 132 V C 0.034 176.024 176.094 -0.173 0.000 1.048 132 V CA -0.590 61.510 62.300 -0.333 0.000 0.967 132 V CB 1.022 32.631 31.823 -0.358 0.000 0.988 132 V HN 0.468 nan 8.190 nan 0.000 0.473 133 V N 4.796 124.671 119.914 -0.066 0.000 2.483 133 V HA 0.430 4.546 4.120 -0.007 0.000 0.295 133 V C 0.024 176.139 176.094 0.035 0.000 1.035 133 V CA -0.297 61.941 62.300 -0.103 0.000 0.896 133 V CB 1.635 33.169 31.823 -0.482 0.000 0.986 133 V HN 1.194 nan 8.190 nan 0.000 0.447 134 c N 6.798 125.444 118.600 0.077 0.000 2.319 134 c HA 0.698 5.264 4.570 -0.007 0.000 0.323 134 c C -0.793 173.242 174.090 -0.092 0.000 1.277 134 c CA -0.721 55.602 56.329 -0.010 0.000 1.517 134 c CB -0.202 42.146 42.510 -0.270 0.000 2.206 134 c HN 0.656 nan 8.230 nan 0.000 0.486 135 F N 5.945 125.956 119.950 0.102 0.000 2.427 135 F HA 0.634 5.156 4.527 -0.008 0.000 0.346 135 F C -0.008 175.808 175.800 0.028 0.000 1.120 135 F CA -1.020 57.008 58.000 0.048 0.000 1.033 135 F CB 1.526 40.576 39.000 0.083 0.000 1.126 135 F HN 0.340 nan 8.300 nan 0.000 0.462 136 L N 4.837 126.188 121.223 0.214 0.000 2.502 136 L HA 0.372 4.707 4.340 -0.007 0.000 0.247 136 L C -0.421 176.618 176.870 0.281 0.000 1.180 136 L CA -0.335 54.590 54.840 0.141 0.000 0.956 136 L CB -0.024 42.007 42.059 -0.046 0.000 1.282 136 L HN 0.388 nan 8.230 nan 0.000 0.470 137 N N 0.858 119.682 118.700 0.207 0.000 2.445 137 N HA 0.250 4.986 4.740 -0.007 0.000 0.264 137 N C 0.351 175.956 175.510 0.157 0.000 1.227 137 N CA -0.512 52.620 53.050 0.135 0.000 0.963 137 N CB 0.235 38.740 38.487 0.031 0.000 1.188 137 N HN 0.247 nan 8.380 nan 0.000 0.491 138 N N -0.755 117.971 118.700 0.043 0.000 2.714 138 N HA -0.207 4.529 4.740 -0.007 0.000 0.252 138 N C -1.122 174.482 175.510 0.156 0.000 1.014 138 N CA 0.646 53.724 53.050 0.046 0.000 0.735 138 N CB -1.458 37.059 38.487 0.050 0.000 0.924 138 N HN 0.489 nan 8.380 nan 0.000 0.540 139 F N -2.004 118.009 119.950 0.105 0.000 2.461 139 F HA 0.821 5.344 4.527 -0.007 0.000 0.337 139 F C -0.087 175.900 175.800 0.311 0.000 1.079 139 F CA -1.351 56.700 58.000 0.084 0.000 1.032 139 F CB 1.024 39.903 39.000 -0.202 0.000 1.327 139 F HN 0.016 nan 8.300 nan 0.000 0.491 140 Y N 0.186 120.805 120.300 0.531 0.000 2.337 140 Y HA 0.369 4.914 4.550 -0.008 0.000 0.318 140 Y C -3.043 173.196 175.900 0.565 0.000 1.258 140 Y CA -2.141 56.268 58.100 0.515 0.000 1.132 140 Y CB 1.626 40.289 38.460 0.339 0.000 1.307 140 Y HN 0.407 nan 8.280 nan 0.000 0.428 141 P HA 0.054 nan 4.420 nan 0.000 0.271 141 P C 0.181 177.472 177.300 -0.015 0.000 1.238 141 P CA 0.101 62.966 63.100 -0.392 0.000 0.794 141 P CB 0.724 32.331 31.700 -0.155 0.000 0.959 142 K N 0.620 120.767 120.400 -0.422 0.000 2.365 142 K HA -0.104 4.211 4.320 -0.007 0.000 0.199 142 K C 0.031 176.707 176.600 0.127 0.000 1.045 142 K CA 0.727 56.714 56.287 -0.499 0.000 0.962 142 K CB -0.297 31.448 32.500 -1.260 0.000 0.759 142 K HN 0.415 nan 8.250 nan 0.000 0.469 143 D N 0.738 121.168 120.400 0.050 0.000 2.425 143 D HA 0.194 4.830 4.640 -0.007 0.000 0.247 143 D C -0.903 175.531 176.300 0.224 0.000 1.147 143 D CA 0.559 54.615 54.000 0.093 0.000 0.879 143 D CB 0.469 41.271 40.800 0.003 0.000 1.179 143 D HN 0.160 nan 8.370 nan 0.000 0.456 144 I N 2.840 123.535 120.570 0.209 0.000 2.744 144 I HA 0.107 4.272 4.170 -0.007 0.000 0.285 144 I C -1.538 174.642 176.117 0.105 0.000 1.530 144 I CA -0.658 60.691 61.300 0.082 0.000 1.064 144 I CB 1.532 39.348 38.000 -0.306 0.000 1.429 144 I HN 0.359 nan 8.210 nan 0.000 0.425 145 N N 5.830 124.548 118.700 0.030 0.000 2.421 145 N HA 0.644 5.379 4.740 -0.007 0.000 0.285 145 N C -1.861 173.619 175.510 -0.050 0.000 1.027 145 N CA -0.316 52.748 53.050 0.024 0.000 0.918 145 N CB 1.801 40.298 38.487 0.017 0.000 1.152 145 N HN 0.252 nan 8.380 nan 0.000 0.485 146 V N 3.511 123.388 119.914 -0.063 0.000 2.540 146 V HA 0.428 4.544 4.120 -0.007 0.000 0.302 146 V C -0.730 175.288 176.094 -0.126 0.000 1.035 146 V CA -0.677 61.527 62.300 -0.161 0.000 0.873 146 V CB 1.656 33.332 31.823 -0.246 0.000 0.992 146 V HN 0.708 nan 8.190 nan 0.000 0.428 147 K N 4.500 124.803 120.400 -0.160 0.000 2.426 147 K HA 0.409 4.725 4.320 -0.007 0.000 0.254 147 K C -1.564 175.007 176.600 -0.049 0.000 0.936 147 K CA -0.424 55.830 56.287 -0.056 0.000 0.801 147 K CB 2.247 34.739 32.500 -0.012 0.000 1.139 147 K HN 0.577 nan 8.250 nan 0.000 0.424 148 W N 3.038 124.347 121.300 0.015 0.000 2.335 148 W HA 0.288 4.943 4.660 -0.008 0.000 0.307 148 W C 0.044 176.575 176.519 0.020 0.000 1.117 148 W CA -0.660 56.701 57.345 0.027 0.000 1.228 148 W CB 1.194 30.674 29.460 0.032 0.000 1.240 148 W HN 0.168 nan 8.180 nan 0.000 0.468 149 K N 5.255 125.849 120.400 0.322 0.000 2.425 149 K HA 0.407 4.722 4.320 -0.007 0.000 0.259 149 K C -0.654 175.993 176.600 0.078 0.000 0.978 149 K CA -0.631 55.745 56.287 0.148 0.000 0.883 149 K CB 1.385 33.932 32.500 0.078 0.000 1.110 149 K HN 0.384 nan 8.250 nan 0.000 0.436 150 I N 4.000 124.558 120.570 -0.019 0.000 2.287 150 I HA 0.057 4.223 4.170 -0.007 0.000 0.290 150 I C -0.651 175.342 176.117 -0.208 0.000 1.069 150 I CA -0.250 60.912 61.300 -0.231 0.000 1.237 150 I CB 0.500 38.306 38.000 -0.324 0.000 1.418 150 I HN 0.627 nan 8.210 nan 0.000 0.481 151 D N 5.671 125.951 120.400 -0.200 0.000 3.515 151 D HA -0.099 4.536 4.640 -0.007 0.000 0.247 151 D C 0.537 176.807 176.300 -0.049 0.000 1.084 151 D CA 1.578 55.518 54.000 -0.100 0.000 1.030 151 D CB -0.757 40.042 40.800 -0.001 0.000 0.946 151 D HN 1.047 nan 8.370 nan 0.000 0.420 152 G N 1.006 109.778 108.800 -0.046 0.000 2.806 152 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.236 152 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.236 152 G C 1.172 176.068 174.900 -0.006 0.000 1.387 152 G CA 0.771 45.859 45.100 -0.021 0.000 0.884 152 G HN 1.286 nan 8.290 nan 0.000 0.560 153 S N -0.402 115.299 115.700 0.001 0.000 2.468 153 S HA -0.294 4.172 4.470 -0.007 0.000 0.261 153 S C 1.242 175.851 174.600 0.015 0.000 1.127 153 S CA 2.771 60.976 58.200 0.010 0.000 1.092 153 S CB -0.403 62.801 63.200 0.007 0.000 0.945 153 S HN 1.091 nan 8.310 nan 0.000 0.463 154 E N 2.288 122.493 120.200 0.009 0.000 2.351 154 E HA 0.113 4.459 4.350 -0.007 0.000 0.241 154 E C 0.598 177.205 176.600 0.011 0.000 1.243 154 E CA 0.168 56.573 56.400 0.009 0.000 0.963 154 E CB 0.064 29.768 29.700 0.007 0.000 1.042 154 E HN 0.716 nan 8.360 nan 0.000 0.468 155 R N 1.689 122.208 120.500 0.032 0.000 2.524 155 R HA 0.536 4.872 4.340 -0.007 0.000 0.236 155 R C 0.257 176.594 176.300 0.060 0.000 1.240 155 R CA -0.629 55.510 56.100 0.065 0.000 1.111 155 R CB 0.704 31.049 30.300 0.075 0.000 1.436 155 R HN 0.240 nan 8.270 nan 0.000 0.573 156 Q N -1.082 118.777 119.800 0.098 0.000 3.019 156 Q HA 0.406 4.741 4.340 -0.007 0.000 0.337 156 Q C -1.282 174.766 176.000 0.079 0.000 0.900 156 Q CA -1.192 54.651 55.803 0.065 0.000 0.800 156 Q CB 2.225 30.975 28.738 0.020 0.000 1.437 156 Q HN 0.844 nan 8.270 nan 0.000 0.505 157 N N -1.877 116.850 118.700 0.045 0.000 2.591 157 N HA 0.469 5.204 4.740 -0.007 0.000 0.263 157 N C -0.033 175.483 175.510 0.009 0.000 1.308 157 N CA 0.093 53.171 53.050 0.046 0.000 0.837 157 N CB 1.933 40.446 38.487 0.042 0.000 1.548 157 N HN 0.746 nan 8.380 nan 0.000 0.493 158 G N -1.125 107.681 108.800 0.009 0.000 2.164 158 G HA2 -0.097 3.858 3.960 -0.007 0.000 0.154 158 G HA3 -0.097 3.858 3.960 -0.007 0.000 0.154 158 G C -0.565 174.311 174.900 -0.040 0.000 1.014 158 G CA 0.021 45.107 45.100 -0.023 0.000 0.683 158 G HN 1.025 nan 8.290 nan 0.000 0.500 159 V N 0.471 120.394 119.914 0.014 0.000 2.612 159 V HA 0.903 5.019 4.120 -0.007 0.000 0.301 159 V C -0.371 175.778 176.094 0.092 0.000 1.046 159 V CA -0.964 61.374 62.300 0.063 0.000 0.946 159 V CB 1.607 33.563 31.823 0.222 0.000 1.003 159 V HN 0.294 nan 8.190 nan 0.000 0.459 160 L N 5.476 126.758 121.223 0.098 0.000 2.362 160 L HA 0.720 5.055 4.340 -0.007 0.000 0.271 160 L C -0.336 176.604 176.870 0.117 0.000 1.002 160 L CA -0.239 54.660 54.840 0.098 0.000 0.818 160 L CB 2.138 44.235 42.059 0.064 0.000 1.298 160 L HN 0.756 nan 8.230 nan 0.000 0.420 161 N N 0.668 119.448 118.700 0.134 0.000 2.262 161 N HA 0.698 5.434 4.740 -0.007 0.000 0.295 161 N C -1.490 174.124 175.510 0.174 0.000 1.161 161 N CA -0.552 52.555 53.050 0.094 0.000 0.767 161 N CB 2.338 40.878 38.487 0.089 0.000 1.499 161 N HN 0.403 nan 8.380 nan 0.000 0.476 162 S N 0.540 116.294 115.700 0.091 0.000 2.649 162 S HA 0.457 4.922 4.470 -0.007 0.000 0.274 162 S C -1.609 173.120 174.600 0.215 0.000 1.176 162 S CA -0.721 57.629 58.200 0.251 0.000 0.988 162 S CB 0.502 63.803 63.200 0.168 0.000 1.071 162 S HN 0.408 nan 8.310 nan 0.000 0.478 163 W N 2.956 124.337 121.300 0.135 0.000 2.436 163 W HA 0.395 5.051 4.660 -0.007 0.000 0.347 163 W C 0.981 177.584 176.519 0.141 0.000 1.136 163 W CA -0.715 56.718 57.345 0.148 0.000 1.286 163 W CB 1.818 31.361 29.460 0.138 0.000 1.253 163 W HN 0.777 nan 8.180 nan 0.000 0.617 164 T N -1.423 113.352 114.554 0.367 0.000 2.902 164 T HA 0.327 4.673 4.350 -0.007 0.000 0.287 164 T C -0.874 174.022 174.700 0.326 0.000 1.048 164 T CA -0.492 61.764 62.100 0.259 0.000 0.941 164 T CB 1.361 70.298 68.868 0.114 0.000 1.432 164 T HN 0.183 nan 8.240 nan 0.000 0.586 165 D N -0.234 120.289 120.400 0.206 0.000 2.269 165 D HA 0.263 4.899 4.640 -0.007 0.000 0.244 165 D C -0.360 175.908 176.300 -0.054 0.000 0.992 165 D CA -0.506 53.591 54.000 0.162 0.000 0.894 165 D CB 1.203 42.083 40.800 0.134 0.000 1.248 165 D HN 0.438 nan 8.370 nan 0.000 0.468 166 Q N 1.544 121.188 119.800 -0.260 0.000 2.398 166 Q HA -0.092 4.244 4.340 -0.007 0.000 0.329 166 Q C -0.673 175.179 176.000 -0.247 0.000 1.079 166 Q CA 0.728 56.207 55.803 -0.540 0.000 1.041 166 Q CB 0.431 28.948 28.738 -0.368 0.000 1.084 166 Q HN 0.470 nan 8.270 nan 0.000 0.386 167 D N 0.624 120.880 120.400 -0.241 0.000 2.414 167 D HA -0.016 4.620 4.640 -0.007 0.000 0.242 167 D C 0.241 176.484 176.300 -0.094 0.000 1.129 167 D CA 0.221 54.145 54.000 -0.126 0.000 0.885 167 D CB 0.840 41.572 40.800 -0.112 0.000 1.198 167 D HN 0.317 nan 8.370 nan 0.000 0.437 168 S N 2.365 118.033 115.700 -0.054 0.000 2.607 168 S HA -0.019 4.447 4.470 -0.007 0.000 0.224 168 S C 1.341 175.923 174.600 -0.030 0.000 0.969 168 S CA 0.282 58.462 58.200 -0.034 0.000 0.927 168 S CB 0.006 63.198 63.200 -0.013 0.000 0.772 168 S HN 0.501 nan 8.310 nan 0.000 0.533 169 K N 0.497 120.873 120.400 -0.040 0.000 2.474 169 K HA 0.037 4.352 4.320 -0.007 0.000 0.204 169 K C 0.415 176.991 176.600 -0.040 0.000 1.220 169 K CA 0.772 57.040 56.287 -0.033 0.000 0.966 169 K CB 0.566 33.051 32.500 -0.026 0.000 1.049 169 K HN 0.276 nan 8.250 nan 0.000 0.554 170 D N -1.481 118.887 120.400 -0.054 0.000 2.525 170 D HA 0.038 4.674 4.640 -0.007 0.000 0.231 170 D C -0.333 175.917 176.300 -0.084 0.000 1.216 170 D CA 0.090 54.056 54.000 -0.057 0.000 0.813 170 D CB 0.481 41.257 40.800 -0.040 0.000 1.108 170 D HN -0.092 nan 8.370 nan 0.000 0.524 171 S N -0.301 115.337 115.700 -0.103 0.000 3.581 171 S HA -0.164 4.302 4.470 -0.007 0.000 0.354 171 S C 0.535 175.052 174.600 -0.137 0.000 1.059 171 S CA 1.183 59.300 58.200 -0.137 0.000 1.060 171 S CB -2.606 60.514 63.200 -0.134 0.000 0.908 171 S HN 0.899 nan 8.310 nan 0.000 0.475 172 T N -2.059 112.409 114.554 -0.144 0.000 2.841 172 T HA 0.810 5.155 4.350 -0.007 0.000 0.276 172 T C -0.708 173.821 174.700 -0.286 0.000 1.003 172 T CA -0.798 61.289 62.100 -0.021 0.000 0.995 172 T CB 1.250 70.145 68.868 0.045 0.000 1.260 172 T HN 0.143 nan 8.240 nan 0.000 0.581 173 Y N -0.636 119.494 120.300 -0.283 0.000 2.512 173 Y HA 0.673 5.219 4.550 -0.007 0.000 0.348 173 Y C 0.230 175.581 175.900 -0.915 0.000 0.990 173 Y CA -0.936 56.846 58.100 -0.530 0.000 1.033 173 Y CB 2.613 40.730 38.460 -0.571 0.000 1.259 173 Y HN 0.764 nan 8.280 nan 0.000 0.461 174 S N 3.135 118.654 115.700 -0.302 0.000 2.607 174 S HA 0.660 5.125 4.470 -0.007 0.000 0.303 174 S C -0.616 173.962 174.600 -0.036 0.000 1.086 174 S CA -0.822 57.292 58.200 -0.143 0.000 0.995 174 S CB 1.835 64.991 63.200 -0.073 0.000 1.084 174 S HN 0.680 nan 8.310 nan 0.000 0.507 175 M N 1.068 120.723 119.600 0.093 0.000 2.660 175 M HA 0.663 5.139 4.480 -0.007 0.000 0.276 175 M C -1.348 174.942 176.300 -0.017 0.000 1.044 175 M CA -0.519 54.702 55.300 -0.133 0.000 0.901 175 M CB 1.932 34.361 32.600 -0.285 0.000 1.648 175 M HN 0.693 nan 8.290 nan 0.000 0.520 176 S N 0.777 116.429 115.700 -0.081 0.000 2.482 176 S HA 0.270 4.735 4.470 -0.007 0.000 0.295 176 S C -1.745 172.852 174.600 -0.006 0.000 1.038 176 S CA -0.459 57.797 58.200 0.094 0.000 0.968 176 S CB 0.911 64.232 63.200 0.201 0.000 1.182 176 S HN 0.696 nan 8.310 nan 0.000 0.441 177 S N 2.950 118.657 115.700 0.011 0.000 2.475 177 S HA 0.841 5.306 4.470 -0.007 0.000 0.298 177 S C -0.774 173.995 174.600 0.282 0.000 1.119 177 S CA -0.139 58.130 58.200 0.114 0.000 1.085 177 S CB 1.347 64.541 63.200 -0.010 0.000 1.028 177 S HN 0.749 nan 8.310 nan 0.000 0.489 178 T N 4.861 119.580 114.554 0.276 0.000 2.949 178 T HA 0.372 4.718 4.350 -0.007 0.000 0.300 178 T C -1.234 173.425 174.700 -0.069 0.000 0.988 178 T CA -0.418 61.742 62.100 0.101 0.000 0.993 178 T CB 1.026 69.888 68.868 -0.009 0.000 0.984 178 T HN 0.489 nan 8.240 nan 0.000 0.442 179 L N 3.717 124.670 121.223 -0.450 0.000 2.307 179 L HA 0.681 5.016 4.340 -0.007 0.000 0.282 179 L C -0.065 176.556 176.870 -0.415 0.000 1.051 179 L CA 0.236 54.715 54.840 -0.600 0.000 0.804 179 L CB 1.302 42.628 42.059 -1.221 0.000 1.197 179 L HN 0.603 nan 8.230 nan 0.000 0.431 180 T N 6.103 120.497 114.554 -0.267 0.000 3.331 180 T HA 0.407 4.753 4.350 -0.007 0.000 0.381 180 T C -0.229 174.368 174.700 -0.172 0.000 1.656 180 T CA -0.452 61.518 62.100 -0.217 0.000 1.453 180 T CB -0.086 68.695 68.868 -0.145 0.000 1.066 180 T HN 0.191 nan 8.240 nan 0.000 0.655 181 L N 2.883 123.985 121.223 -0.202 0.000 2.456 181 L HA 0.524 4.859 4.340 -0.007 0.000 0.257 181 L C 1.453 178.274 176.870 -0.082 0.000 1.162 181 L CA -0.166 54.609 54.840 -0.108 0.000 0.808 181 L CB 0.283 42.297 42.059 -0.075 0.000 1.136 181 L HN 0.567 nan 8.230 nan 0.000 0.466 182 T N -2.293 112.255 114.554 -0.011 0.000 2.862 182 T HA 0.241 4.586 4.350 -0.007 0.000 0.276 182 T C 1.073 175.817 174.700 0.073 0.000 0.974 182 T CA -0.696 61.408 62.100 0.006 0.000 0.966 182 T CB 0.767 69.645 68.868 0.017 0.000 1.072 182 T HN 0.550 nan 8.240 nan 0.000 0.538 183 K N 0.238 120.689 120.400 0.084 0.000 2.113 183 K HA -0.226 4.089 4.320 -0.007 0.000 0.208 183 K C 1.582 178.284 176.600 0.170 0.000 1.047 183 K CA 1.762 58.147 56.287 0.163 0.000 0.928 183 K CB -0.314 32.249 32.500 0.106 0.000 0.716 183 K HN 0.605 nan 8.250 nan 0.000 0.446 184 D N 0.548 121.015 120.400 0.113 0.000 2.182 184 D HA -0.233 4.403 4.640 -0.007 0.000 0.193 184 D C 1.806 178.188 176.300 0.137 0.000 0.999 184 D CA 1.843 55.900 54.000 0.095 0.000 0.850 184 D CB -0.074 40.769 40.800 0.071 0.000 0.994 184 D HN 0.381 nan 8.370 nan 0.000 0.450 185 E N -0.617 119.685 120.200 0.170 0.000 2.204 185 E HA -0.205 4.141 4.350 -0.007 0.000 0.194 185 E C 2.108 178.958 176.600 0.417 0.000 0.989 185 E CA 0.567 57.125 56.400 0.263 0.000 0.824 185 E CB -0.287 29.528 29.700 0.191 0.000 0.756 185 E HN 0.279 nan 8.360 nan 0.000 0.477 186 Y N 1.755 122.158 120.300 0.172 0.000 2.128 186 Y HA -0.170 4.376 4.550 -0.007 0.000 0.284 186 Y C 1.518 177.582 175.900 0.273 0.000 1.154 186 Y CA 2.188 60.403 58.100 0.191 0.000 1.149 186 Y CB -0.245 38.239 38.460 0.040 0.000 0.976 186 Y HN 0.139 nan 8.280 nan 0.000 0.505 187 E N -0.530 119.718 120.200 0.079 0.000 2.358 187 E HA -0.110 4.236 4.350 -0.007 0.000 0.195 187 E C 2.286 178.861 176.600 -0.041 0.000 1.010 187 E CA 0.207 56.558 56.400 -0.082 0.000 0.856 187 E CB -0.095 29.582 29.700 -0.037 0.000 0.795 187 E HN 0.402 nan 8.360 nan 0.000 0.504 188 R N 0.333 120.852 120.500 0.032 0.000 2.081 188 R HA -0.064 4.272 4.340 -0.007 0.000 0.235 188 R C 0.991 177.081 176.300 -0.350 0.000 1.131 188 R CA 1.069 57.077 56.100 -0.153 0.000 0.960 188 R CB 0.167 30.381 30.300 -0.143 0.000 0.856 188 R HN 0.262 nan 8.270 nan 0.000 0.436 189 H N -2.567 116.477 119.070 -0.044 0.000 2.713 189 H HA 0.155 4.707 4.556 -0.007 0.000 0.340 189 H C 0.176 175.373 175.328 -0.217 0.000 1.271 189 H CA -0.765 55.188 56.048 -0.158 0.000 1.306 189 H CB 1.377 30.978 29.762 -0.269 0.000 1.839 189 H HN -0.010 nan 8.280 nan 0.000 0.627 190 N N -0.111 118.469 118.700 -0.199 0.000 2.486 190 N HA -0.086 4.650 4.740 -0.007 0.000 0.242 190 N C -0.271 175.011 175.510 -0.379 0.000 1.083 190 N CA 0.295 53.212 53.050 -0.221 0.000 0.844 190 N CB 0.434 38.833 38.487 -0.146 0.000 1.527 190 N HN 0.486 nan 8.380 nan 0.000 0.462 191 S N 0.217 115.651 115.700 -0.442 0.000 2.489 191 S HA 0.420 4.886 4.470 -0.007 0.000 0.277 191 S C -1.137 173.066 174.600 -0.661 0.000 1.230 191 S CA -0.410 57.533 58.200 -0.428 0.000 1.053 191 S CB 0.319 63.382 63.200 -0.229 0.000 0.955 191 S HN 0.176 nan 8.310 nan 0.000 0.488 192 Y N 1.303 121.403 120.300 -0.334 0.000 2.329 192 Y HA 0.634 5.181 4.550 -0.006 0.000 0.328 192 Y C 0.371 176.326 175.900 0.091 0.000 0.992 192 Y CA -0.494 57.502 58.100 -0.172 0.000 1.151 192 Y CB 2.383 40.599 38.460 -0.407 0.000 1.150 192 Y HN 0.859 nan 8.280 nan 0.000 0.450 193 T N 3.345 118.138 114.554 0.399 0.000 3.041 193 T HA 0.536 4.882 4.350 -0.007 0.000 0.321 193 T C -1.140 173.705 174.700 0.242 0.000 1.184 193 T CA -0.562 61.733 62.100 0.326 0.000 1.050 193 T CB 0.128 69.076 68.868 0.133 0.000 1.159 193 T HN 0.762 nan 8.240 nan 0.000 0.469 194 c N 3.405 121.924 118.600 -0.135 0.000 2.366 194 c HA 0.874 5.439 4.570 -0.007 0.000 0.345 194 c C -0.080 173.824 174.090 -0.310 0.000 1.209 194 c CA -0.859 55.121 56.329 -0.582 0.000 2.050 194 c CB 0.499 42.119 42.510 -1.483 0.000 2.359 194 c HN 0.869 nan 8.230 nan 0.000 0.527 195 E N 1.009 121.052 120.200 -0.262 0.000 2.171 195 E HA 0.598 4.943 4.350 -0.007 0.000 0.271 195 E C -0.734 175.757 176.600 -0.182 0.000 0.916 195 E CA -0.299 56.005 56.400 -0.160 0.000 0.774 195 E CB 2.199 31.846 29.700 -0.088 0.000 1.128 195 E HN 0.939 nan 8.360 nan 0.000 0.403 196 A N 2.181 124.912 122.820 -0.148 0.000 2.310 196 A HA 0.405 4.720 4.320 -0.007 0.000 0.304 196 A C -0.119 177.415 177.584 -0.084 0.000 1.231 196 A CA -0.753 51.193 52.037 -0.151 0.000 0.799 196 A CB 0.733 19.619 19.000 -0.189 0.000 1.162 196 A HN 0.534 nan 8.150 nan 0.000 0.486 197 T N 0.420 114.938 114.554 -0.059 0.000 2.749 197 T HA 0.626 4.971 4.350 -0.007 0.000 0.287 197 T C -0.517 174.201 174.700 0.031 0.000 0.970 197 T CA -0.362 61.728 62.100 -0.017 0.000 0.980 197 T CB 0.479 69.335 68.868 -0.020 0.000 0.924 197 T HN 0.759 nan 8.240 nan 0.000 0.456 198 H N 2.310 121.328 119.070 -0.087 0.000 3.038 198 H HA 0.284 4.836 4.556 -0.007 0.000 0.362 198 H C -0.653 174.653 175.328 -0.038 0.000 1.167 198 H CA -0.744 55.252 56.048 -0.087 0.000 1.197 198 H CB 2.012 31.688 29.762 -0.143 0.000 1.840 198 H HN 0.651 nan 8.280 nan 0.000 0.540 199 K N 2.899 122.999 120.400 -0.501 0.000 3.225 199 K HA 0.053 4.368 4.320 -0.007 0.000 0.282 199 K C 0.433 176.900 176.600 -0.222 0.000 1.060 199 K CA 0.375 56.494 56.287 -0.281 0.000 1.186 199 K CB -0.057 32.333 32.500 -0.183 0.000 1.214 199 K HN 0.548 nan 8.250 nan 0.000 0.428 200 T N -3.289 111.180 114.554 -0.141 0.000 3.037 200 T HA 0.022 4.368 4.350 -0.007 0.000 0.252 200 T C 0.866 175.586 174.700 0.033 0.000 1.073 200 T CA -0.252 61.864 62.100 0.028 0.000 1.091 200 T CB 0.457 69.451 68.868 0.209 0.000 0.935 200 T HN 0.083 nan 8.240 nan 0.000 0.488 201 S N 0.914 116.623 115.700 0.016 0.000 2.627 201 S HA 0.516 4.981 4.470 -0.007 0.000 0.283 201 S C 0.733 175.329 174.600 -0.006 0.000 1.127 201 S CA -0.041 58.167 58.200 0.014 0.000 0.863 201 S CB 1.845 65.061 63.200 0.027 0.000 1.121 201 S HN 0.266 nan 8.310 nan 0.000 0.479 202 T N -0.453 114.098 114.554 -0.004 0.000 3.054 202 T HA 0.370 4.715 4.350 -0.007 0.000 0.255 202 T C -0.026 174.669 174.700 -0.008 0.000 1.035 202 T CA 0.032 62.126 62.100 -0.010 0.000 0.941 202 T CB -0.251 68.612 68.868 -0.008 0.000 1.026 202 T HN 0.509 nan 8.240 nan 0.000 0.533 203 S N 2.101 117.799 115.700 -0.003 0.000 2.532 203 S HA 0.643 5.109 4.470 -0.007 0.000 0.299 203 S C -2.995 171.602 174.600 -0.006 0.000 1.105 203 S CA -1.381 56.817 58.200 -0.004 0.000 1.018 203 S CB 1.379 64.578 63.200 -0.002 0.000 1.021 203 S HN 0.066 nan 8.310 nan 0.000 0.483 204 P HA -0.034 nan 4.420 nan 0.000 0.268 204 P C -0.790 176.497 177.300 -0.021 0.000 1.171 204 P CA 0.333 63.421 63.100 -0.021 0.000 0.761 204 P CB 0.239 31.925 31.700 -0.024 0.000 0.786 205 I N 3.265 123.815 120.570 -0.035 0.000 2.307 205 I HA 0.160 4.326 4.170 -0.007 0.000 0.287 205 I C 0.014 176.097 176.117 -0.056 0.000 1.054 205 I CA -0.455 60.824 61.300 -0.035 0.000 1.218 205 I CB 0.736 38.712 38.000 -0.041 0.000 1.398 205 I HN 0.007 nan 8.210 nan 0.000 0.475 206 V N 6.698 126.590 119.914 -0.036 0.000 2.630 206 V HA 0.504 4.620 4.120 -0.007 0.000 0.305 206 V C -0.105 175.978 176.094 -0.018 0.000 1.046 206 V CA -0.694 61.584 62.300 -0.036 0.000 0.934 206 V CB 2.251 34.065 31.823 -0.016 0.000 1.003 206 V HN 0.573 nan 8.190 nan 0.000 0.451 207 K N 1.694 122.088 120.400 -0.010 0.000 2.581 207 K HA 0.669 4.985 4.320 -0.007 0.000 0.249 207 K C -0.940 175.718 176.600 0.097 0.000 0.966 207 K CA 0.049 56.355 56.287 0.031 0.000 0.811 207 K CB 2.078 34.588 32.500 0.017 0.000 1.223 207 K HN 0.805 nan 8.250 nan 0.000 0.438 208 S N 2.843 118.617 115.700 0.124 0.000 2.704 208 S HA 0.909 5.375 4.470 -0.007 0.000 0.296 208 S C -1.731 173.036 174.600 0.277 0.000 1.138 208 S CA -0.658 57.658 58.200 0.194 0.000 0.875 208 S CB 0.517 63.776 63.200 0.098 0.000 1.151 208 S HN 0.467 nan 8.310 nan 0.000 0.500 209 F N 0.777 120.806 119.950 0.133 0.000 2.668 209 F HA 0.767 5.291 4.527 -0.005 0.000 0.309 209 F C -1.518 174.382 175.800 0.166 0.000 1.117 209 F CA -0.904 57.168 58.000 0.119 0.000 0.951 209 F CB 1.054 40.123 39.000 0.115 0.000 1.323 209 F HN 0.453 nan 8.300 nan 0.000 0.451 210 N N 1.340 120.021 118.700 -0.031 0.000 2.296 210 N HA 0.320 5.056 4.740 -0.007 0.000 0.294 210 N C -1.335 174.219 175.510 0.072 0.000 1.033 210 N CA -0.773 52.185 53.050 -0.152 0.000 0.839 210 N CB 2.295 40.754 38.487 -0.047 0.000 1.395 210 N HN 0.755 nan 8.380 nan 0.000 0.479 211 R N 2.437 122.947 120.500 0.016 0.000 3.206 211 R HA 0.144 4.480 4.340 -0.007 0.000 0.209 211 R C -0.865 175.458 176.300 0.039 0.000 1.632 211 R CA 0.259 56.438 56.100 0.132 0.000 1.234 211 R CB -0.909 29.342 30.300 -0.083 0.000 1.270 211 R HN 0.525 nan 8.270 nan 0.000 0.665 212 N N 2.168 120.919 118.700 0.085 0.000 3.012 212 N HA 0.041 4.776 4.740 -0.007 0.000 0.270 212 N C -1.261 174.277 175.510 0.046 0.000 1.469 212 N CA -0.354 52.720 53.050 0.040 0.000 0.928 212 N CB 1.079 39.586 38.487 0.033 0.000 1.219 212 N HN 0.284 nan 8.380 nan 0.000 0.492 213 E N 1.229 121.450 120.200 0.036 0.000 2.110 213 E HA 0.148 4.494 4.350 -0.007 0.000 0.300 213 E C -0.717 175.894 176.600 0.018 0.000 1.278 213 E CA -0.115 56.306 56.400 0.036 0.000 1.365 213 E CB -0.212 29.511 29.700 0.039 0.000 1.283 213 E HN 0.445 nan 8.360 nan 0.000 0.490 214 C N 0.000 119.310 119.300 0.017 0.000 2.653 214 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 214 C CA 0.000 59.023 59.018 0.009 0.000 1.963 214 C CB 0.000 27.741 27.740 0.002 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568