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 2f19_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEH EDIATYFcQQ GSTLPRTFGG DATA SEQUENCE GTKLEIKRAD 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 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.801 40.800 0.003 0.000 0.688 2 I N 1.863 122.431 120.570 -0.003 0.000 2.517 2 I HA 0.061 4.215 4.170 -0.027 0.000 0.285 2 I C 0.863 176.986 176.117 0.009 0.000 1.106 2 I CA 0.180 61.482 61.300 0.003 0.000 1.402 2 I CB 0.553 38.549 38.000 -0.007 0.000 1.399 2 I HN 0.166 nan 8.210 nan 0.000 0.535 3 Q N 6.825 126.638 119.800 0.021 0.000 2.389 3 Q HA 0.261 4.585 4.340 -0.027 0.000 0.244 3 Q C -0.688 175.335 176.000 0.038 0.000 1.056 3 Q CA -0.654 55.168 55.803 0.032 0.000 0.908 3 Q CB 0.592 29.350 28.738 0.033 0.000 1.273 3 Q HN 0.487 nan 8.270 nan 0.000 0.471 4 M N 2.306 121.930 119.600 0.041 0.000 2.162 4 M HA 0.208 4.672 4.480 -0.027 0.000 0.356 4 M C -0.297 176.044 176.300 0.069 0.000 1.303 4 M CA 0.243 55.570 55.300 0.045 0.000 1.116 4 M CB 0.899 33.521 32.600 0.036 0.000 1.632 4 M HN 0.334 nan 8.290 nan 0.000 0.469 5 T N 4.050 118.647 114.554 0.072 0.000 2.809 5 T HA 0.372 4.706 4.350 -0.027 0.000 0.284 5 T C -0.102 174.657 174.700 0.098 0.000 0.992 5 T CA -0.612 61.536 62.100 0.081 0.000 0.957 5 T CB 1.201 70.112 68.868 0.071 0.000 0.942 5 T HN 0.472 nan 8.240 nan 0.000 0.439 6 Q N 2.057 121.921 119.800 0.108 0.000 2.398 6 Q HA 0.227 4.551 4.340 -0.027 0.000 0.251 6 Q C 0.651 176.711 176.000 0.100 0.000 0.999 6 Q CA -0.393 55.487 55.803 0.129 0.000 0.874 6 Q CB 0.924 29.747 28.738 0.142 0.000 1.215 6 Q HN 0.696 nan 8.270 nan 0.000 0.470 7 T N -0.431 114.180 114.554 0.095 0.000 3.163 7 T HA -0.020 4.314 4.350 -0.027 0.000 0.260 7 T C 0.523 175.257 174.700 0.056 0.000 1.156 7 T CA 0.524 62.666 62.100 0.069 0.000 1.072 7 T CB -0.045 68.861 68.868 0.063 0.000 0.937 7 T HN 0.356 nan 8.240 nan 0.000 0.528 8 T N 0.851 115.444 114.554 0.064 0.000 2.812 8 T HA 0.397 4.731 4.350 -0.027 0.000 0.282 8 T C 0.766 175.492 174.700 0.043 0.000 0.990 8 T CA -0.728 61.402 62.100 0.049 0.000 0.960 8 T CB 2.054 70.954 68.868 0.053 0.000 0.948 8 T HN -0.055 nan 8.240 nan 0.000 0.438 9 S N 1.777 117.492 115.700 0.025 0.000 2.404 9 S HA 0.141 4.595 4.470 -0.027 0.000 0.223 9 S C 0.853 175.459 174.600 0.010 0.000 1.040 9 S CA 0.061 58.268 58.200 0.012 0.000 0.957 9 S CB 0.289 63.489 63.200 -0.001 0.000 0.826 9 S HN 0.605 nan 8.310 nan 0.000 0.491 10 S N 0.664 116.372 115.700 0.014 0.000 2.532 10 S HA 0.645 5.099 4.470 -0.027 0.000 0.299 10 S C -1.184 173.438 174.600 0.037 0.000 1.105 10 S CA -0.565 57.650 58.200 0.025 0.000 1.018 10 S CB 1.911 65.119 63.200 0.012 0.000 1.021 10 S HN 0.314 nan 8.310 nan 0.000 0.483 11 L N 2.537 123.794 121.223 0.056 0.000 2.406 11 L HA 0.595 4.919 4.340 -0.027 0.000 0.272 11 L C -0.538 176.377 176.870 0.076 0.000 0.980 11 L CA -0.187 54.687 54.840 0.056 0.000 0.831 11 L CB 1.813 43.904 42.059 0.053 0.000 1.253 11 L HN 0.644 nan 8.230 nan 0.000 0.406 12 S N 3.318 119.064 115.700 0.077 0.000 2.508 12 S HA 0.905 5.359 4.470 -0.027 0.000 0.284 12 S C -0.508 174.144 174.600 0.087 0.000 1.192 12 S CA -0.129 58.137 58.200 0.110 0.000 1.070 12 S CB 1.286 64.566 63.200 0.133 0.000 1.004 12 S HN 0.771 nan 8.310 nan 0.000 0.493 13 A N 2.988 125.861 122.820 0.090 0.000 2.574 13 A HA 0.715 5.019 4.320 -0.027 0.000 0.297 13 A C -0.548 177.066 177.584 0.051 0.000 1.062 13 A CA -0.775 51.295 52.037 0.055 0.000 0.686 13 A CB 1.376 20.394 19.000 0.030 0.000 1.285 13 A HN 0.991 nan 8.150 nan 0.000 0.403 14 S N 1.484 117.201 115.700 0.029 0.000 2.549 14 S HA 0.746 5.200 4.470 -0.027 0.000 0.297 14 S C 0.059 174.656 174.600 -0.004 0.000 1.115 14 S CA -0.764 57.443 58.200 0.012 0.000 1.059 14 S CB 0.688 63.893 63.200 0.008 0.000 1.046 14 S HN 0.736 nan 8.310 nan 0.000 0.506 15 L N 1.830 123.043 121.223 -0.016 0.000 2.517 15 L HA 0.248 4.572 4.340 -0.027 0.000 0.294 15 L C 1.822 178.673 176.870 -0.031 0.000 1.264 15 L CA 0.925 55.750 54.840 -0.025 0.000 0.839 15 L CB -0.637 41.392 42.059 -0.050 0.000 1.098 15 L HN 1.224 nan 8.230 nan 0.000 0.525 16 G N 0.519 109.298 108.800 -0.036 0.000 2.270 16 G HA2 -0.277 3.667 3.960 -0.027 0.000 0.268 16 G HA3 -0.277 3.667 3.960 -0.027 0.000 0.268 16 G C 0.196 175.068 174.900 -0.046 0.000 0.982 16 G CA 0.373 45.449 45.100 -0.041 0.000 0.628 16 G HN 0.677 nan 8.290 nan 0.000 0.544 17 D N -0.137 120.236 120.400 -0.044 0.000 2.357 17 D HA 0.428 5.052 4.640 -0.027 0.000 0.242 17 D C 0.938 177.195 176.300 -0.072 0.000 1.153 17 D CA -0.214 53.758 54.000 -0.048 0.000 0.918 17 D CB 0.480 41.259 40.800 -0.035 0.000 1.181 17 D HN 0.457 nan 8.370 nan 0.000 0.435 18 R N 0.761 121.218 120.500 -0.071 0.000 2.254 18 R HA 0.438 4.762 4.340 -0.027 0.000 0.318 18 R C -1.241 175.004 176.300 -0.092 0.000 1.031 18 R CA -0.576 55.467 56.100 -0.094 0.000 0.905 18 R CB 0.461 30.713 30.300 -0.080 0.000 1.050 18 R HN 0.189 nan 8.270 nan 0.000 0.456 19 V N 1.796 121.634 119.914 -0.126 0.000 2.604 19 V HA 0.513 4.617 4.120 -0.027 0.000 0.305 19 V C -0.213 175.791 176.094 -0.150 0.000 1.043 19 V CA -0.907 61.321 62.300 -0.120 0.000 0.888 19 V CB 1.551 33.298 31.823 -0.128 0.000 0.995 19 V HN 0.851 nan 8.190 nan 0.000 0.429 20 T N 4.390 118.877 114.554 -0.113 0.000 2.840 20 T HA 0.715 5.049 4.350 -0.027 0.000 0.287 20 T C -0.823 173.822 174.700 -0.091 0.000 0.991 20 T CA -0.355 61.670 62.100 -0.126 0.000 0.964 20 T CB 0.768 69.585 68.868 -0.085 0.000 0.954 20 T HN 0.530 nan 8.240 nan 0.000 0.438 21 I N 3.947 124.424 120.570 -0.155 0.000 2.331 21 I HA 0.407 4.561 4.170 -0.027 0.000 0.292 21 I C 0.442 176.602 176.117 0.071 0.000 0.998 21 I CA -0.435 60.825 61.300 -0.067 0.000 1.267 21 I CB 1.813 39.707 38.000 -0.176 0.000 1.386 21 I HN 0.545 nan 8.210 nan 0.000 0.476 22 S N 4.976 120.787 115.700 0.185 0.000 2.454 22 S HA 0.419 4.873 4.470 -0.027 0.000 0.306 22 S C -0.822 173.976 174.600 0.329 0.000 1.100 22 S CA -0.534 57.831 58.200 0.274 0.000 1.087 22 S CB 1.533 64.825 63.200 0.154 0.000 1.019 22 S HN 0.731 nan 8.310 nan 0.000 0.480 23 c N 4.054 122.891 118.600 0.395 0.000 2.391 23 c HA 0.832 5.386 4.570 -0.027 0.000 0.339 23 c C -0.328 173.891 174.090 0.215 0.000 1.205 23 c CA -0.602 55.872 56.329 0.241 0.000 1.937 23 c CB 0.688 43.242 42.510 0.072 0.000 2.341 23 c HN 1.008 nan 8.230 nan 0.000 0.516 24 R N 3.553 124.145 120.500 0.154 0.000 2.510 24 R HA 0.620 4.943 4.340 -0.027 0.000 0.287 24 R C -0.912 175.459 176.300 0.118 0.000 1.084 24 R CA -0.165 56.022 56.100 0.146 0.000 0.934 24 R CB 1.312 31.671 30.300 0.099 0.000 1.201 24 R HN 0.943 nan 8.270 nan 0.000 0.431 25 A N 1.978 124.883 122.820 0.142 0.000 2.293 25 A HA 0.291 4.595 4.320 -0.027 0.000 0.302 25 A C 1.061 178.688 177.584 0.073 0.000 1.119 25 A CA -0.138 51.954 52.037 0.091 0.000 0.823 25 A CB 1.081 20.136 19.000 0.092 0.000 1.097 25 A HN 0.952 nan 8.150 nan 0.000 0.491 26 S N 0.401 116.131 115.700 0.051 0.000 2.469 26 S HA -0.043 4.410 4.470 -0.027 0.000 0.238 26 S C 0.516 175.140 174.600 0.041 0.000 0.998 26 S CA 1.180 59.404 58.200 0.041 0.000 0.957 26 S CB -0.589 62.630 63.200 0.031 0.000 0.764 26 S HN 0.954 nan 8.310 nan 0.000 0.514 27 Q N -0.543 119.287 119.800 0.049 0.000 2.386 27 Q HA 0.375 4.699 4.340 -0.027 0.000 0.274 27 Q C -1.806 174.236 176.000 0.070 0.000 1.011 27 Q CA -0.972 54.861 55.803 0.049 0.000 0.867 27 Q CB 0.581 29.340 28.738 0.035 0.000 1.409 27 Q HN -0.040 nan 8.270 nan 0.000 0.395 28 D N 2.702 123.145 120.400 0.071 0.000 3.167 28 D HA -0.075 4.549 4.640 -0.027 0.000 0.232 28 D C 0.310 176.671 176.300 0.102 0.000 1.231 28 D CA 0.768 54.824 54.000 0.092 0.000 0.845 28 D CB 0.416 41.255 40.800 0.064 0.000 1.157 28 D HN 0.592 nan 8.370 nan 0.000 0.576 29 I N -0.177 120.478 120.570 0.141 0.000 3.874 29 I HA 0.110 4.264 4.170 -0.027 0.000 0.331 29 I C 0.598 176.828 176.117 0.188 0.000 1.489 29 I CA -0.625 60.755 61.300 0.134 0.000 1.187 29 I CB -0.072 37.966 38.000 0.064 0.000 1.150 29 I HN 0.034 nan 8.210 nan 0.000 0.412 30 S N 2.432 118.227 115.700 0.158 0.000 3.367 30 S HA -0.303 4.151 4.470 -0.027 0.000 0.375 30 S C 0.598 175.120 174.600 -0.129 0.000 0.962 30 S CA 1.269 59.513 58.200 0.073 0.000 1.229 30 S CB -1.895 61.378 63.200 0.123 0.000 0.905 30 S HN 0.938 nan 8.310 nan 0.000 0.482 31 N N -2.027 116.682 118.700 0.015 0.000 2.708 31 N HA -0.209 4.515 4.740 -0.027 0.000 0.251 31 N C -0.803 174.549 175.510 -0.263 0.000 1.123 31 N CA 1.244 54.266 53.050 -0.047 0.000 0.739 31 N CB -1.386 37.068 38.487 -0.054 0.000 1.113 31 N HN 0.667 nan 8.380 nan 0.000 0.561 32 Y N 0.507 120.751 120.300 -0.093 0.000 2.724 32 Y HA 0.516 5.050 4.550 -0.027 0.000 0.332 32 Y C 0.254 176.064 175.900 -0.151 0.000 1.276 32 Y CA -0.492 57.571 58.100 -0.061 0.000 1.597 32 Y CB 0.352 38.777 38.460 -0.058 0.000 1.584 32 Y HN 0.198 nan 8.280 nan 0.000 0.478 33 L N 2.788 123.963 121.223 -0.078 0.000 2.464 33 L HA 0.603 4.927 4.340 -0.027 0.000 0.266 33 L C -1.509 175.263 176.870 -0.163 0.000 0.965 33 L CA -0.441 54.232 54.840 -0.278 0.000 0.833 33 L CB 1.404 43.038 42.059 -0.708 0.000 1.296 33 L HN 0.256 nan 8.230 nan 0.000 0.405 34 N N 3.216 121.767 118.700 -0.248 0.000 2.328 34 N HA 0.499 5.223 4.740 -0.027 0.000 0.299 34 N C -1.899 173.333 175.510 -0.464 0.000 1.179 34 N CA -0.305 52.591 53.050 -0.257 0.000 0.793 34 N CB 1.726 40.060 38.487 -0.255 0.000 1.366 34 N HN 0.513 nan 8.380 nan 0.000 0.493 35 W N 0.855 121.944 121.300 -0.352 0.000 2.683 35 W HA 0.411 5.059 4.660 -0.021 0.000 0.329 35 W C -0.882 175.399 176.519 -0.398 0.000 1.037 35 W CA -0.550 56.662 57.345 -0.221 0.000 1.232 35 W CB 0.895 30.349 29.460 -0.010 0.000 1.390 35 W HN 0.356 nan 8.180 nan 0.000 0.465 36 Y N 1.603 122.208 120.300 0.508 0.000 2.360 36 Y HA 0.327 4.860 4.550 -0.028 0.000 0.337 36 Y C 0.220 176.357 175.900 0.396 0.000 1.039 36 Y CA -1.384 56.941 58.100 0.376 0.000 1.109 36 Y CB 1.635 40.272 38.460 0.294 0.000 1.201 36 Y HN 0.320 nan 8.280 nan 0.000 0.458 37 Q N 3.448 123.454 119.800 0.344 0.000 2.340 37 Q HA 0.257 4.581 4.340 -0.027 0.000 0.259 37 Q C -1.081 174.965 176.000 0.076 0.000 0.964 37 Q CA -0.777 55.077 55.803 0.085 0.000 0.900 37 Q CB 1.056 29.823 28.738 0.049 0.000 1.228 37 Q HN 0.779 nan 8.270 nan 0.000 0.449 38 Q N 4.447 124.285 119.800 0.065 0.000 2.368 38 Q HA 0.228 4.552 4.340 -0.027 0.000 0.256 38 Q C -0.834 175.154 176.000 -0.021 0.000 0.980 38 Q CA -0.780 55.065 55.803 0.070 0.000 0.887 38 Q CB 0.842 29.708 28.738 0.213 0.000 1.221 38 Q HN 0.416 nan 8.270 nan 0.000 0.458 39 K N 4.010 124.399 120.400 -0.019 0.000 2.276 39 K HA 0.241 4.545 4.320 -0.027 0.000 0.259 39 K C -2.312 174.275 176.600 -0.021 0.000 1.001 39 K CA -1.717 54.552 56.287 -0.030 0.000 0.927 39 K CB 0.140 32.631 32.500 -0.016 0.000 0.969 39 K HN 0.589 nan 8.250 nan 0.000 0.490 40 P HA -0.046 nan 4.420 nan 0.000 0.270 40 P C -0.865 176.427 177.300 -0.013 0.000 1.242 40 P CA 0.142 63.232 63.100 -0.017 0.000 0.768 40 P CB 0.161 31.846 31.700 -0.026 0.000 0.820 41 D N 2.209 122.607 120.400 -0.003 0.000 3.666 41 D HA -0.132 4.492 4.640 -0.027 0.000 0.220 41 D C 0.710 177.006 176.300 -0.008 0.000 1.105 41 D CA 2.107 56.105 54.000 -0.003 0.000 1.111 41 D CB -0.870 39.928 40.800 -0.003 0.000 0.790 41 D HN 0.762 nan 8.370 nan 0.000 0.389 42 G N 0.575 109.371 108.800 -0.006 0.000 2.336 42 G HA2 0.420 4.364 3.960 -0.027 0.000 0.286 42 G HA3 0.420 4.364 3.960 -0.027 0.000 0.286 42 G C -0.549 174.344 174.900 -0.010 0.000 1.269 42 G CA -0.041 45.053 45.100 -0.009 0.000 0.873 42 G HN 0.301 nan 8.290 nan 0.000 0.494 43 T N -0.542 114.007 114.554 -0.008 0.000 2.874 43 T HA 0.614 4.948 4.350 -0.027 0.000 0.281 43 T C 0.310 175.013 174.700 0.005 0.000 0.994 43 T CA -0.516 61.578 62.100 -0.010 0.000 1.015 43 T CB 1.887 70.751 68.868 -0.007 0.000 1.028 43 T HN 0.699 nan 8.240 nan 0.000 0.523 44 V N 1.852 121.766 119.914 -0.001 0.000 2.644 44 V HA 0.632 4.736 4.120 -0.027 0.000 0.295 44 V C 0.199 176.338 176.094 0.074 0.000 1.053 44 V CA -0.609 61.711 62.300 0.033 0.000 0.987 44 V CB 1.398 33.191 31.823 -0.049 0.000 1.006 44 V HN 0.699 nan 8.190 nan 0.000 0.472 45 K N 2.850 123.341 120.400 0.151 0.000 2.502 45 K HA 0.420 4.724 4.320 -0.027 0.000 0.257 45 K C -1.577 175.198 176.600 0.292 0.000 0.938 45 K CA -0.745 55.648 56.287 0.177 0.000 0.819 45 K CB 2.287 34.858 32.500 0.118 0.000 1.333 45 K HN 0.508 nan 8.250 nan 0.000 0.434 46 L N 5.807 127.210 121.223 0.300 0.000 2.313 46 L HA 0.075 4.398 4.340 -0.027 0.000 0.282 46 L C 0.483 177.457 176.870 0.174 0.000 1.092 46 L CA -0.021 54.954 54.840 0.224 0.000 0.831 46 L CB 0.558 42.647 42.059 0.050 0.000 1.159 46 L HN 0.602 nan 8.230 nan 0.000 0.442 47 L N 6.760 128.029 121.223 0.078 0.000 2.062 47 L HA 0.210 4.534 4.340 -0.027 0.000 0.202 47 L C 0.810 177.718 176.870 0.064 0.000 1.079 47 L CA 1.447 56.283 54.840 -0.007 0.000 0.755 47 L CB -0.198 41.797 42.059 -0.107 0.000 0.913 47 L HN 0.502 nan 8.230 nan 0.000 0.445 48 I N -0.988 119.632 120.570 0.084 0.000 2.533 48 I HA 0.260 4.414 4.170 -0.027 0.000 0.290 48 I C -1.208 174.974 176.117 0.108 0.000 1.056 48 I CA -0.958 60.397 61.300 0.091 0.000 1.057 48 I CB 1.974 40.052 38.000 0.131 0.000 1.240 48 I HN 0.043 nan 8.210 nan 0.000 0.423 49 Y N 3.760 124.040 120.300 -0.033 0.000 2.570 49 Y HA 0.622 5.155 4.550 -0.027 0.000 0.345 49 Y C -0.619 175.310 175.900 0.048 0.000 1.014 49 Y CA -1.832 56.209 58.100 -0.099 0.000 1.063 49 Y CB 0.513 38.773 38.460 -0.334 0.000 1.272 49 Y HN 0.486 nan 8.280 nan 0.000 0.477 50 Y N 1.349 121.697 120.300 0.080 0.000 3.305 50 Y HA -0.276 4.258 4.550 -0.027 0.000 0.209 50 Y C 1.192 177.044 175.900 -0.080 0.000 1.354 50 Y CA 0.613 58.701 58.100 -0.020 0.000 1.392 50 Y CB -2.431 36.035 38.460 0.010 0.000 1.446 50 Y HN 1.078 nan 8.280 nan 0.000 0.553 51 T N -2.392 112.230 114.554 0.113 0.000 12.892 51 T HA -0.326 4.008 4.350 -0.027 0.000 0.418 51 T C 1.003 175.801 174.700 0.164 0.000 1.450 51 T CA 3.285 65.470 62.100 0.142 0.000 2.382 51 T CB -1.364 67.607 68.868 0.172 0.000 2.816 51 T HN 1.109 nan 8.240 nan 0.000 0.702 52 S N 0.370 116.110 115.700 0.067 0.000 2.847 52 S HA 0.377 4.831 4.470 -0.027 0.000 0.254 52 S C 0.050 174.612 174.600 -0.064 0.000 1.039 52 S CA -0.667 57.549 58.200 0.026 0.000 1.113 52 S CB 0.596 63.816 63.200 0.033 0.000 1.092 52 S HN 0.451 nan 8.310 nan 0.000 0.620 53 R N 1.832 122.207 120.500 -0.207 0.000 2.221 53 R HA 0.409 4.733 4.340 -0.027 0.000 0.327 53 R C -0.586 175.498 176.300 -0.360 0.000 1.033 53 R CA -0.358 55.523 56.100 -0.365 0.000 0.887 53 R CB 0.887 30.759 30.300 -0.714 0.000 1.057 53 R HN 0.392 nan 8.270 nan 0.000 0.455 54 L N 3.743 124.891 121.223 -0.125 0.000 2.361 54 L HA 0.143 4.467 4.340 -0.027 0.000 0.278 54 L C 1.173 178.130 176.870 0.146 0.000 1.113 54 L CA -0.112 54.732 54.840 0.007 0.000 0.849 54 L CB 0.217 42.294 42.059 0.030 0.000 1.155 54 L HN 0.443 nan 8.230 nan 0.000 0.452 55 H N 3.019 122.162 119.070 0.121 0.000 2.928 55 H HA 0.014 4.553 4.556 -0.028 0.000 0.338 55 H C 0.305 175.682 175.328 0.083 0.000 1.047 55 H CA -0.633 55.521 56.048 0.175 0.000 1.435 55 H CB 0.968 30.811 29.762 0.136 0.000 1.428 55 H HN 0.755 nan 8.280 nan 0.000 0.590 56 S N 3.073 118.642 115.700 -0.218 0.000 2.593 56 S HA 0.041 4.495 4.470 -0.027 0.000 0.300 56 S C 1.379 175.859 174.600 -0.199 0.000 1.267 56 S CA 0.120 58.203 58.200 -0.196 0.000 1.065 56 S CB 0.520 63.603 63.200 -0.195 0.000 0.807 56 S HN 1.038 nan 8.310 nan 0.000 0.499 57 G N 1.520 110.270 108.800 -0.085 0.000 2.268 57 G HA2 -0.276 3.668 3.960 -0.027 0.000 0.240 57 G HA3 -0.276 3.668 3.960 -0.027 0.000 0.240 57 G C 0.155 175.038 174.900 -0.027 0.000 1.010 57 G CA -0.176 44.891 45.100 -0.056 0.000 0.618 57 G HN 1.336 nan 8.290 nan 0.000 0.516 58 V N 4.753 124.644 119.914 -0.038 0.000 2.509 58 V HA 0.301 4.405 4.120 -0.027 0.000 0.297 58 V C -0.462 175.664 176.094 0.054 0.000 1.014 58 V CA -0.231 62.044 62.300 -0.041 0.000 1.127 58 V CB 0.633 32.403 31.823 -0.088 0.000 0.925 58 V HN 0.448 nan 8.190 nan 0.000 0.480 59 P HA 0.085 nan 4.420 nan 0.000 0.272 59 P C 0.704 178.140 177.300 0.227 0.000 1.223 59 P CA -0.201 63.005 63.100 0.177 0.000 0.784 59 P CB 0.826 32.644 31.700 0.196 0.000 0.923 60 S N 1.731 117.505 115.700 0.124 0.000 2.595 60 S HA -0.067 4.387 4.470 -0.027 0.000 0.235 60 S C 1.452 176.085 174.600 0.055 0.000 0.974 60 S CA 0.076 58.331 58.200 0.092 0.000 0.942 60 S CB -0.709 62.517 63.200 0.043 0.000 0.766 60 S HN 0.415 nan 8.310 nan 0.000 0.536 61 R N -0.241 120.278 120.500 0.033 0.000 2.193 61 R HA 0.113 4.436 4.340 -0.027 0.000 0.229 61 R C -0.384 175.733 176.300 -0.304 0.000 1.110 61 R CA 0.640 56.642 56.100 -0.163 0.000 0.988 61 R CB -0.214 29.916 30.300 -0.283 0.000 0.871 61 R HN 0.456 nan 8.270 nan 0.000 0.458 62 F N 0.360 120.268 119.950 -0.070 0.000 2.379 62 F HA 0.261 4.774 4.527 -0.023 0.000 0.332 62 F C 0.467 176.206 175.800 -0.101 0.000 1.096 62 F CA -0.615 57.318 58.000 -0.112 0.000 1.105 62 F CB 1.638 40.580 39.000 -0.098 0.000 1.189 62 F HN -0.168 nan 8.300 nan 0.000 0.515 63 S N 0.302 116.025 115.700 0.039 0.000 2.562 63 S HA 0.697 5.151 4.470 -0.027 0.000 0.274 63 S C -0.761 173.814 174.600 -0.041 0.000 1.160 63 S CA -1.004 57.193 58.200 -0.004 0.000 0.933 63 S CB 1.031 64.217 63.200 -0.023 0.000 1.100 63 S HN 0.981 nan 8.310 nan 0.000 0.468 64 G N 1.052 109.856 108.800 0.007 0.000 2.389 64 G HA2 0.641 4.584 3.960 -0.027 0.000 0.317 64 G HA3 0.641 4.584 3.960 -0.027 0.000 0.317 64 G C -0.721 174.230 174.900 0.086 0.000 1.137 64 G CA -0.658 44.482 45.100 0.067 0.000 0.870 64 G HN 0.831 nan 8.290 nan 0.000 0.496 65 S N -1.252 114.528 115.700 0.134 0.000 2.564 65 S HA 0.942 5.396 4.470 -0.027 0.000 0.274 65 S C -0.044 174.650 174.600 0.156 0.000 1.124 65 S CA 0.022 58.284 58.200 0.103 0.000 0.869 65 S CB 2.185 65.408 63.200 0.038 0.000 1.105 65 S HN 1.783 nan 8.310 nan 0.000 0.472 66 G N 0.805 109.638 108.800 0.056 0.000 2.352 66 G HA2 0.461 4.405 3.960 -0.027 0.000 0.305 66 G HA3 0.461 4.405 3.960 -0.027 0.000 0.305 66 G C -1.373 173.413 174.900 -0.190 0.000 1.537 66 G CA -0.133 44.859 45.100 -0.181 0.000 0.959 66 G HN 1.357 nan 8.290 nan 0.000 0.668 67 S N -0.282 115.138 115.700 -0.466 0.000 2.543 67 S HA 0.862 5.316 4.470 -0.027 0.000 0.273 67 S C 0.950 175.394 174.600 -0.260 0.000 1.152 67 S CA 0.662 58.734 58.200 -0.214 0.000 0.910 67 S CB 1.469 64.602 63.200 -0.112 0.000 1.105 67 S HN 2.932 nan 8.310 nan 0.000 0.465 68 G N 3.048 111.837 108.800 -0.018 0.000 2.815 68 G HA2 -0.411 3.533 3.960 -0.027 0.000 0.326 68 G HA3 -0.411 3.533 3.960 -0.027 0.000 0.326 68 G C 1.000 175.962 174.900 0.103 0.000 1.191 68 G CA 1.740 46.863 45.100 0.039 0.000 0.965 68 G HN 2.202 nan 8.290 nan 0.000 0.564 69 T N -2.043 112.516 114.554 0.008 0.000 3.001 69 T HA 0.404 4.738 4.350 -0.027 0.000 0.251 69 T C 0.096 174.829 174.700 0.055 0.000 1.040 69 T CA 1.086 63.259 62.100 0.123 0.000 0.985 69 T CB 0.512 69.425 68.868 0.076 0.000 1.011 69 T HN 0.432 nan 8.240 nan 0.000 0.509 70 D N 1.416 121.638 120.400 -0.296 0.000 2.381 70 D HA 0.453 5.077 4.640 -0.027 0.000 0.235 70 D C -1.273 174.689 176.300 -0.563 0.000 1.068 70 D CA -0.311 53.537 54.000 -0.253 0.000 0.832 70 D CB 1.081 41.794 40.800 -0.145 0.000 1.101 70 D HN 0.326 nan 8.370 nan 0.000 0.515 71 Y N -0.095 120.271 120.300 0.110 0.000 2.536 71 Y HA 0.526 5.059 4.550 -0.028 0.000 0.347 71 Y C 0.317 176.392 175.900 0.291 0.000 1.000 71 Y CA -0.852 57.357 58.100 0.182 0.000 1.051 71 Y CB 2.115 40.687 38.460 0.188 0.000 1.259 71 Y HN 0.054 nan 8.280 nan 0.000 0.468 72 S N 1.947 117.896 115.700 0.414 0.000 2.536 72 S HA 0.595 5.049 4.470 -0.027 0.000 0.287 72 S C -1.826 172.812 174.600 0.063 0.000 1.101 72 S CA -0.613 57.736 58.200 0.248 0.000 0.950 72 S CB 1.791 65.040 63.200 0.081 0.000 1.056 72 S HN 0.503 nan 8.310 nan 0.000 0.481 73 L N 3.035 124.040 121.223 -0.363 0.000 2.296 73 L HA 0.702 5.026 4.340 -0.027 0.000 0.286 73 L C -0.716 175.899 176.870 -0.426 0.000 1.023 73 L CA 0.324 54.716 54.840 -0.746 0.000 0.812 73 L CB 1.287 42.442 42.059 -1.508 0.000 1.223 73 L HN 0.653 nan 8.230 nan 0.000 0.421 74 T N 6.366 120.737 114.554 -0.304 0.000 2.812 74 T HA 0.581 4.915 4.350 -0.027 0.000 0.282 74 T C -0.155 174.366 174.700 -0.299 0.000 0.990 74 T CA -0.097 61.855 62.100 -0.246 0.000 0.960 74 T CB 0.919 69.692 68.868 -0.158 0.000 0.948 74 T HN 0.443 nan 8.240 nan 0.000 0.438 75 I N 2.793 123.151 120.570 -0.353 0.000 2.388 75 I HA 0.242 4.396 4.170 -0.027 0.000 0.281 75 I C 0.447 176.372 176.117 -0.320 0.000 1.046 75 I CA -0.644 60.365 61.300 -0.485 0.000 1.187 75 I CB 0.827 38.488 38.000 -0.566 0.000 1.351 75 I HN 0.541 nan 8.210 nan 0.000 0.472 76 S N 4.887 120.424 115.700 -0.271 0.000 2.560 76 S HA 0.005 4.458 4.470 -0.027 0.000 0.284 76 S C 0.756 175.246 174.600 -0.183 0.000 1.327 76 S CA -0.154 57.937 58.200 -0.181 0.000 1.055 76 S CB 0.174 63.291 63.200 -0.137 0.000 0.868 76 S HN 0.801 nan 8.310 nan 0.000 0.506 77 N N 1.374 119.998 118.700 -0.127 0.000 2.608 77 N HA -0.170 4.554 4.740 -0.027 0.000 0.273 77 N C -0.525 174.916 175.510 -0.115 0.000 1.133 77 N CA 0.052 53.041 53.050 -0.103 0.000 0.726 77 N CB -0.941 37.495 38.487 -0.084 0.000 0.890 77 N HN 0.705 nan 8.380 nan 0.000 0.548 78 L N 1.675 122.835 121.223 -0.105 0.000 2.745 78 L HA -0.012 4.312 4.340 -0.027 0.000 0.273 78 L C 0.825 177.674 176.870 -0.034 0.000 1.156 78 L CA 0.908 55.696 54.840 -0.086 0.000 0.982 78 L CB -0.300 41.726 42.059 -0.054 0.000 1.295 78 L HN 0.424 nan 8.230 nan 0.000 0.483 79 E N 2.523 122.710 120.200 -0.021 0.000 2.342 79 E HA 0.076 4.410 4.350 -0.027 0.000 0.257 79 E C 0.809 177.484 176.600 0.125 0.000 1.150 79 E CA -0.230 56.196 56.400 0.043 0.000 0.926 79 E CB 0.675 30.405 29.700 0.051 0.000 1.074 79 E HN 0.459 nan 8.360 nan 0.000 0.449 80 H N 1.336 120.413 119.070 0.012 0.000 2.353 80 H HA -0.117 4.414 4.556 -0.041 0.000 0.300 80 H C 1.390 176.743 175.328 0.042 0.000 1.090 80 H CA 2.162 58.221 56.048 0.019 0.000 1.327 80 H CB 0.194 29.961 29.762 0.009 0.000 1.383 80 H HN 0.658 nan 8.280 nan 0.000 0.508 81 E N -0.373 119.892 120.200 0.108 0.000 2.401 81 E HA -0.136 4.198 4.350 -0.027 0.000 0.199 81 E C 0.616 177.285 176.600 0.115 0.000 1.023 81 E CA 1.177 57.611 56.400 0.056 0.000 0.859 81 E CB -0.003 29.751 29.700 0.089 0.000 0.780 81 E HN 0.415 nan 8.360 nan 0.000 0.523 82 D N 1.824 122.322 120.400 0.162 0.000 2.355 82 D HA 0.038 4.661 4.640 -0.027 0.000 0.218 82 D C 1.049 177.496 176.300 0.245 0.000 1.004 82 D CA 0.242 54.401 54.000 0.266 0.000 0.880 82 D CB -0.149 40.764 40.800 0.188 0.000 0.911 82 D HN 0.480 nan 8.370 nan 0.000 0.528 83 I N -0.990 119.652 120.570 0.119 0.000 2.483 83 I HA 0.502 4.656 4.170 -0.027 0.000 0.291 83 I C 0.061 176.192 176.117 0.023 0.000 1.112 83 I CA -0.332 61.016 61.300 0.080 0.000 1.350 83 I CB 0.125 38.144 38.000 0.030 0.000 1.419 83 I HN -0.227 nan 8.210 nan 0.000 0.523 84 A N 4.702 127.531 122.820 0.015 0.000 2.515 84 A HA 0.801 5.105 4.320 -0.027 0.000 0.299 84 A C -0.541 176.905 177.584 -0.230 0.000 1.179 84 A CA -0.650 51.302 52.037 -0.143 0.000 0.656 84 A CB 1.512 20.346 19.000 -0.275 0.000 1.306 84 A HN 0.573 nan 8.150 nan 0.000 0.459 85 T N 1.026 115.374 114.554 -0.344 0.000 2.779 85 T HA 0.611 4.945 4.350 -0.027 0.000 0.280 85 T C -1.463 172.892 174.700 -0.576 0.000 0.987 85 T CA 0.240 62.122 62.100 -0.363 0.000 0.966 85 T CB 0.271 68.950 68.868 -0.315 0.000 0.933 85 T HN 0.338 nan 8.240 nan 0.000 0.442 86 Y N 2.149 122.380 120.300 -0.114 0.000 2.342 86 Y HA 0.653 5.180 4.550 -0.038 0.000 0.334 86 Y C -0.297 175.600 175.900 -0.005 0.000 1.067 86 Y CA -1.171 56.982 58.100 0.089 0.000 1.128 86 Y CB 0.964 39.541 38.460 0.196 0.000 1.200 86 Y HN 0.524 nan 8.280 nan 0.000 0.464 87 F N 1.389 121.647 119.950 0.514 0.000 2.563 87 F HA 0.629 5.143 4.527 -0.022 0.000 0.316 87 F C -0.338 175.620 175.800 0.263 0.000 1.076 87 F CA -1.455 56.778 58.000 0.389 0.000 0.921 87 F CB 1.234 40.425 39.000 0.320 0.000 1.209 87 F HN 0.509 nan 8.300 nan 0.000 0.462 88 c N 1.257 119.896 118.600 0.064 0.000 2.391 88 c HA 0.825 5.379 4.570 -0.027 0.000 0.339 88 c C -0.599 173.421 174.090 -0.116 0.000 1.205 88 c CA -0.639 55.379 56.329 -0.519 0.000 1.937 88 c CB 1.331 43.186 42.510 -1.092 0.000 2.341 88 c HN 0.884 nan 8.230 nan 0.000 0.516 89 Q N 1.620 121.285 119.800 -0.224 0.000 2.413 89 Q HA 0.563 4.887 4.340 -0.027 0.000 0.276 89 Q C -1.261 174.564 176.000 -0.292 0.000 1.099 89 Q CA -0.092 55.538 55.803 -0.288 0.000 0.814 89 Q CB 2.423 30.909 28.738 -0.420 0.000 1.379 89 Q HN 0.976 nan 8.270 nan 0.000 0.436 90 Q N 0.024 119.666 119.800 -0.264 0.000 2.215 90 Q HA 0.731 5.055 4.340 -0.027 0.000 0.256 90 Q C -0.108 175.807 176.000 -0.141 0.000 0.972 90 Q CA -0.528 55.165 55.803 -0.182 0.000 0.889 90 Q CB 1.515 30.172 28.738 -0.135 0.000 1.281 90 Q HN 0.684 nan 8.270 nan 0.000 0.456 91 G N -0.053 108.715 108.800 -0.053 0.000 4.683 91 G HA2 0.252 4.196 3.960 -0.027 0.000 0.273 91 G HA3 0.252 4.196 3.960 -0.027 0.000 0.273 91 G C 0.217 175.019 174.900 -0.163 0.000 1.065 91 G CA 0.162 45.225 45.100 -0.061 0.000 0.837 91 G HN 0.653 nan 8.290 nan 0.000 0.526 92 S N -1.118 114.505 115.700 -0.128 0.000 2.517 92 S HA 0.206 4.660 4.470 -0.027 0.000 0.228 92 S C 1.051 175.562 174.600 -0.148 0.000 1.060 92 S CA 0.359 58.442 58.200 -0.196 0.000 0.937 92 S CB 0.182 63.359 63.200 -0.038 0.000 0.840 92 S HN 0.090 nan 8.310 nan 0.000 0.546 93 T N 2.252 116.751 114.554 -0.091 0.000 2.902 93 T HA 0.659 4.993 4.350 -0.027 0.000 0.280 93 T C -1.047 173.606 174.700 -0.079 0.000 0.992 93 T CA -0.358 61.699 62.100 -0.072 0.000 1.015 93 T CB 0.943 69.784 68.868 -0.045 0.000 1.044 93 T HN 0.112 nan 8.240 nan 0.000 0.520 94 L N 3.670 124.855 121.223 -0.064 0.000 2.334 94 L HA 0.528 4.852 4.340 -0.027 0.000 0.276 94 L C -1.820 175.024 176.870 -0.042 0.000 1.014 94 L CA -1.986 52.819 54.840 -0.058 0.000 0.815 94 L CB 1.356 43.382 42.059 -0.054 0.000 1.268 94 L HN 0.476 nan 8.230 nan 0.000 0.428 95 P HA 0.104 nan 4.420 nan 0.000 0.270 95 P C -1.131 176.125 177.300 -0.074 0.000 1.227 95 P CA -0.444 62.629 63.100 -0.045 0.000 0.788 95 P CB 0.316 32.000 31.700 -0.026 0.000 0.926 96 R N 0.935 121.377 120.500 -0.097 0.000 2.316 96 R HA 0.305 4.629 4.340 -0.027 0.000 0.314 96 R C 0.596 176.774 176.300 -0.203 0.000 1.069 96 R CA -0.071 55.925 56.100 -0.172 0.000 0.959 96 R CB -0.968 29.206 30.300 -0.209 0.000 0.987 96 R HN 0.551 nan 8.270 nan 0.000 0.446 97 T N -0.597 113.824 114.554 -0.221 0.000 2.949 97 T HA 0.781 5.115 4.350 -0.027 0.000 0.287 97 T C -0.166 174.384 174.700 -0.250 0.000 1.034 97 T CA -0.607 61.407 62.100 -0.143 0.000 1.018 97 T CB 1.165 70.009 68.868 -0.040 0.000 1.135 97 T HN 0.351 nan 8.240 nan 0.000 0.532 98 F N -1.061 118.888 119.950 -0.001 0.000 2.629 98 F HA 0.691 5.202 4.527 -0.027 0.000 0.316 98 F C 0.816 176.655 175.800 0.065 0.000 1.081 98 F CA -0.881 57.136 58.000 0.028 0.000 0.954 98 F CB 1.959 40.962 39.000 0.004 0.000 1.337 98 F HN 0.991 nan 8.300 nan 0.000 0.474 99 G N -0.356 108.644 108.800 0.333 0.000 2.451 99 G HA2 0.425 4.369 3.960 -0.027 0.000 0.303 99 G HA3 0.425 4.369 3.960 -0.027 0.000 0.303 99 G C 0.816 175.928 174.900 0.354 0.000 1.166 99 G CA -0.283 44.971 45.100 0.257 0.000 0.884 99 G HN 0.964 nan 8.290 nan 0.000 0.514 100 G N -0.896 108.047 108.800 0.238 0.000 2.586 100 G HA2 0.436 4.380 3.960 -0.027 0.000 0.215 100 G HA3 0.436 4.380 3.960 -0.027 0.000 0.215 100 G C 1.042 176.066 174.900 0.208 0.000 1.128 100 G CA 1.009 46.245 45.100 0.227 0.000 0.774 100 G HN 1.978 nan 8.290 nan 0.000 0.543 101 G N -2.256 106.583 108.800 0.065 0.000 2.692 101 G HA2 0.179 4.123 3.960 -0.027 0.000 0.686 101 G HA3 0.179 4.123 3.960 -0.027 0.000 0.686 101 G C -0.613 174.171 174.900 -0.193 0.000 1.243 101 G CA -0.329 44.477 45.100 -0.489 0.000 0.782 101 G HN 0.661 nan 8.290 nan 0.000 0.625 102 T N 1.421 115.867 114.554 -0.179 0.000 2.937 102 T HA 0.597 4.931 4.350 -0.027 0.000 0.297 102 T C 0.006 174.709 174.700 0.005 0.000 0.991 102 T CA -0.431 61.663 62.100 -0.010 0.000 0.990 102 T CB 1.264 70.194 68.868 0.103 0.000 0.991 102 T HN 0.931 nan 8.240 nan 0.000 0.440 103 K N 3.074 123.478 120.400 0.007 0.000 2.274 103 K HA 0.651 4.955 4.320 -0.027 0.000 0.262 103 K C -0.762 175.889 176.600 0.084 0.000 0.961 103 K CA -0.957 55.349 56.287 0.032 0.000 0.833 103 K CB 0.922 33.421 32.500 -0.002 0.000 1.102 103 K HN 0.173 nan 8.250 nan 0.000 0.436 104 L N 3.985 125.287 121.223 0.132 0.000 2.477 104 L HA 0.093 4.417 4.340 -0.027 0.000 0.272 104 L C 0.280 177.218 176.870 0.115 0.000 1.157 104 L CA 0.729 55.649 54.840 0.135 0.000 0.889 104 L CB 0.031 42.202 42.059 0.187 0.000 1.158 104 L HN 0.888 nan 8.230 nan 0.000 0.473 105 E N 2.974 123.250 120.200 0.127 0.000 2.299 105 E HA 0.652 4.986 4.350 -0.027 0.000 0.260 105 E C -0.883 175.800 176.600 0.138 0.000 0.944 105 E CA -1.011 55.478 56.400 0.148 0.000 0.815 105 E CB 1.854 31.695 29.700 0.235 0.000 1.252 105 E HN 0.312 nan 8.360 nan 0.000 0.418 106 I N 1.038 121.674 120.570 0.111 0.000 2.428 106 I HA 0.201 4.355 4.170 -0.027 0.000 0.296 106 I C -0.435 175.703 176.117 0.036 0.000 0.985 106 I CA -0.606 60.731 61.300 0.063 0.000 1.260 106 I CB 1.086 39.104 38.000 0.030 0.000 1.389 106 I HN 0.368 nan 8.210 nan 0.000 0.484 107 K N 7.246 127.679 120.400 0.056 0.000 2.297 107 K HA 0.326 4.630 4.320 -0.027 0.000 0.286 107 K C -0.440 176.084 176.600 -0.126 0.000 1.053 107 K CA -0.223 56.111 56.287 0.079 0.000 0.940 107 K CB 0.919 33.498 32.500 0.132 0.000 1.019 107 K HN 0.678 nan 8.250 nan 0.000 0.475 108 R N 0.248 120.518 120.500 -0.384 0.000 2.905 108 R HA 0.668 4.992 4.340 -0.027 0.000 0.260 108 R C -0.706 175.570 176.300 -0.041 0.000 1.086 108 R CA -1.004 54.924 56.100 -0.286 0.000 0.978 108 R CB 0.604 30.643 30.300 -0.436 0.000 1.215 108 R HN 0.375 nan 8.270 nan 0.000 0.480 109 A N 1.311 124.139 122.820 0.012 0.000 2.587 109 A HA 0.038 4.341 4.320 -0.027 0.000 0.235 109 A C -0.556 177.155 177.584 0.211 0.000 1.044 109 A CA 0.208 52.304 52.037 0.099 0.000 0.754 109 A CB -0.430 18.602 19.000 0.054 0.000 0.968 109 A HN 0.690 nan 8.150 nan 0.000 0.509 110 D N 0.817 121.353 120.400 0.226 0.000 2.586 110 D HA 0.333 4.957 4.640 -0.027 0.000 0.234 110 D C 0.268 176.724 176.300 0.259 0.000 1.132 110 D CA 1.935 56.093 54.000 0.263 0.000 0.860 110 D CB 0.397 41.293 40.800 0.161 0.000 1.159 110 D HN 0.770 nan 8.370 nan 0.000 0.490 111 A N 1.852 124.882 122.820 0.350 0.000 2.343 111 A HA 0.702 5.006 4.320 -0.027 0.000 0.308 111 A C -0.272 177.483 177.584 0.284 0.000 1.092 111 A CA -0.703 51.500 52.037 0.276 0.000 0.751 111 A CB 1.387 20.544 19.000 0.260 0.000 1.203 111 A HN 0.552 nan 8.150 nan 0.000 0.452 112 A N 4.181 127.115 122.820 0.191 0.000 2.363 112 A HA 0.729 5.033 4.320 -0.027 0.000 0.270 112 A C -2.321 175.311 177.584 0.080 0.000 1.121 112 A CA -1.492 50.626 52.037 0.135 0.000 0.800 112 A CB -0.152 18.913 19.000 0.109 0.000 1.052 112 A HN 0.614 nan 8.150 nan 0.000 0.493 113 P HA 0.169 nan 4.420 nan 0.000 0.276 113 P C -0.497 176.819 177.300 0.027 0.000 1.235 113 P CA 0.135 63.250 63.100 0.025 0.000 0.772 113 P CB 0.699 32.276 31.700 -0.204 0.000 0.871 114 T N 3.101 117.699 114.554 0.074 0.000 3.005 114 T HA 0.235 4.569 4.350 -0.027 0.000 0.323 114 T C 0.396 175.128 174.700 0.052 0.000 1.131 114 T CA -0.328 61.804 62.100 0.053 0.000 0.977 114 T CB -0.092 68.815 68.868 0.065 0.000 1.055 114 T HN 0.309 nan 8.240 nan 0.000 0.562 115 V N 2.928 122.842 119.914 0.000 0.000 2.743 115 V HA 0.816 4.920 4.120 -0.027 0.000 0.301 115 V C -0.418 175.646 176.094 -0.050 0.000 1.057 115 V CA -0.169 62.118 62.300 -0.022 0.000 1.006 115 V CB 1.691 33.455 31.823 -0.099 0.000 1.024 115 V HN 0.757 nan 8.190 nan 0.000 0.473 116 S N 6.069 121.714 115.700 -0.091 0.000 2.546 116 S HA 0.596 5.050 4.470 -0.027 0.000 0.272 116 S C -0.846 173.462 174.600 -0.486 0.000 1.140 116 S CA -0.370 57.675 58.200 -0.258 0.000 0.920 116 S CB 1.490 64.563 63.200 -0.213 0.000 1.083 116 S HN 0.973 nan 8.310 nan 0.000 0.476 117 I N 2.715 122.948 120.570 -0.561 0.000 2.465 117 I HA 0.639 4.793 4.170 -0.027 0.000 0.291 117 I C -1.932 173.859 176.117 -0.544 0.000 1.014 117 I CA -0.980 60.082 61.300 -0.397 0.000 1.093 117 I CB 0.793 38.757 38.000 -0.060 0.000 1.267 117 I HN 0.546 nan 8.210 nan 0.000 0.431 118 F N 7.739 127.678 119.950 -0.019 0.000 2.444 118 F HA 0.597 5.107 4.527 -0.028 0.000 0.342 118 F C -2.182 173.478 175.800 -0.234 0.000 1.121 118 F CA -2.385 55.533 58.000 -0.136 0.000 0.997 118 F CB 1.035 39.943 39.000 -0.152 0.000 1.130 118 F HN 0.281 nan 8.300 nan 0.000 0.454 119 P HA 0.156 nan 4.420 nan 0.000 0.272 119 P C -2.587 174.575 177.300 -0.229 0.000 1.254 119 P CA -0.959 61.791 63.100 -0.582 0.000 0.795 119 P CB 0.076 31.323 31.700 -0.755 0.000 1.022 120 P HA 0.076 nan 4.420 nan 0.000 0.271 120 P C -0.508 176.660 177.300 -0.220 0.000 1.216 120 P CA 0.200 63.109 63.100 -0.319 0.000 0.776 120 P CB 0.258 31.579 31.700 -0.632 0.000 0.881 121 S N 0.806 116.406 115.700 -0.168 0.000 2.554 121 S HA 0.211 4.665 4.470 -0.027 0.000 0.278 121 S C 1.202 175.742 174.600 -0.100 0.000 1.242 121 S CA -0.481 57.650 58.200 -0.115 0.000 1.051 121 S CB 0.992 64.134 63.200 -0.097 0.000 0.986 121 S HN 0.286 nan 8.310 nan 0.000 0.502 122 S N 2.178 117.838 115.700 -0.067 0.000 2.400 122 S HA -0.233 4.221 4.470 -0.027 0.000 0.234 122 S C 1.617 176.190 174.600 -0.046 0.000 1.049 122 S CA 2.196 60.368 58.200 -0.046 0.000 1.039 122 S CB -0.592 62.592 63.200 -0.027 0.000 0.856 122 S HN 0.900 nan 8.310 nan 0.000 0.465 123 E N 1.308 121.479 120.200 -0.048 0.000 2.077 123 E HA -0.161 4.173 4.350 -0.027 0.000 0.193 123 E C 2.162 178.731 176.600 -0.051 0.000 0.989 123 E CA 1.016 57.390 56.400 -0.043 0.000 0.800 123 E CB -0.314 29.361 29.700 -0.041 0.000 0.746 123 E HN 0.554 nan 8.360 nan 0.000 0.452 124 Q N 0.515 120.274 119.800 -0.069 0.000 2.084 124 Q HA -0.159 4.165 4.340 -0.027 0.000 0.202 124 Q C 2.173 178.124 176.000 -0.081 0.000 0.978 124 Q CA 1.156 56.912 55.803 -0.079 0.000 0.844 124 Q CB -0.081 28.594 28.738 -0.105 0.000 0.898 124 Q HN 0.323 nan 8.270 nan 0.000 0.426 125 L N -0.074 121.094 121.223 -0.093 0.000 2.012 125 L HA -0.217 4.107 4.340 -0.027 0.000 0.210 125 L C 2.530 179.375 176.870 -0.041 0.000 1.073 125 L CA 1.672 56.466 54.840 -0.077 0.000 0.748 125 L CB -0.919 41.096 42.059 -0.073 0.000 0.891 125 L HN 0.259 nan 8.230 nan 0.000 0.431 126 T N -0.856 113.678 114.554 -0.034 0.000 2.665 126 T HA -0.180 4.154 4.350 -0.027 0.000 0.268 126 T C 1.604 176.290 174.700 -0.023 0.000 1.035 126 T CA 1.685 63.772 62.100 -0.022 0.000 1.151 126 T CB -0.246 68.610 68.868 -0.020 0.000 0.862 126 T HN 0.226 nan 8.240 nan 0.000 0.438 127 S N 0.463 116.145 115.700 -0.030 0.000 2.942 127 S HA 0.384 4.838 4.470 -0.027 0.000 0.244 127 S C 1.691 176.274 174.600 -0.029 0.000 1.011 127 S CA 0.327 58.510 58.200 -0.028 0.000 1.102 127 S CB -0.758 62.423 63.200 -0.032 0.000 0.812 127 S HN 0.782 nan 8.310 nan 0.000 0.486 128 G N 0.720 109.505 108.800 -0.026 0.000 3.206 128 G HA2 -0.184 3.760 3.960 -0.027 0.000 0.217 128 G HA3 -0.184 3.760 3.960 -0.027 0.000 0.217 128 G C 0.270 175.155 174.900 -0.026 0.000 1.350 128 G CA -0.279 44.808 45.100 -0.021 0.000 0.836 128 G HN 0.929 nan 8.290 nan 0.000 0.548 129 G N -0.436 108.338 108.800 -0.044 0.000 2.714 129 G HA2 0.861 4.805 3.960 -0.027 0.000 0.292 129 G HA3 0.861 4.805 3.960 -0.027 0.000 0.292 129 G C -0.693 174.139 174.900 -0.113 0.000 1.308 129 G CA 0.291 45.357 45.100 -0.057 0.000 0.964 129 G HN 1.730 nan 8.290 nan 0.000 0.484 130 A N 0.236 122.963 122.820 -0.154 0.000 2.359 130 A HA 0.735 5.039 4.320 -0.027 0.000 0.303 130 A C -0.081 177.349 177.584 -0.257 0.000 1.066 130 A CA -0.408 51.455 52.037 -0.290 0.000 0.730 130 A CB 1.302 19.947 19.000 -0.591 0.000 1.211 130 A HN 1.579 nan 8.150 nan 0.000 0.439 131 S N 1.608 117.171 115.700 -0.227 0.000 2.456 131 S HA 0.633 5.087 4.470 -0.027 0.000 0.316 131 S C -0.207 174.291 174.600 -0.169 0.000 1.089 131 S CA -0.641 57.447 58.200 -0.187 0.000 1.101 131 S CB 1.098 64.220 63.200 -0.131 0.000 0.995 131 S HN 0.667 nan 8.310 nan 0.000 0.468 132 V N 3.265 123.084 119.914 -0.158 0.000 2.732 132 V HA 0.505 4.609 4.120 -0.027 0.000 0.297 132 V C 0.007 176.157 176.094 0.094 0.000 1.060 132 V CA -0.488 61.827 62.300 0.025 0.000 1.038 132 V CB 1.300 33.219 31.823 0.160 0.000 1.003 132 V HN 0.824 nan 8.190 nan 0.000 0.481 133 V N 2.850 122.921 119.914 0.261 0.000 2.709 133 V HA 0.454 4.558 4.120 -0.027 0.000 0.308 133 V C -0.614 175.590 176.094 0.183 0.000 1.062 133 V CA -0.540 61.889 62.300 0.215 0.000 0.901 133 V CB 2.018 33.811 31.823 -0.050 0.000 1.003 133 V HN 1.028 nan 8.190 nan 0.000 0.425 134 c N 5.605 124.265 118.600 0.100 0.000 2.396 134 c HA 0.783 5.337 4.570 -0.027 0.000 0.321 134 c C -1.031 172.982 174.090 -0.129 0.000 1.233 134 c CA -0.575 55.673 56.329 -0.135 0.000 1.440 134 c CB 0.134 42.448 42.510 -0.328 0.000 2.110 134 c HN 0.658 nan 8.230 nan 0.000 0.473 135 F N 6.385 126.390 119.950 0.092 0.000 2.415 135 F HA 0.566 5.078 4.527 -0.026 0.000 0.348 135 F C 0.128 175.936 175.800 0.014 0.000 1.119 135 F CA -1.142 56.913 58.000 0.090 0.000 1.069 135 F CB 1.277 40.378 39.000 0.168 0.000 1.124 135 F HN 0.234 nan 8.300 nan 0.000 0.472 136 L N 4.369 125.711 121.223 0.197 0.000 2.297 136 L HA 0.369 4.693 4.340 -0.027 0.000 0.277 136 L C -0.400 176.631 176.870 0.269 0.000 1.040 136 L CA -0.144 54.758 54.840 0.103 0.000 0.867 136 L CB 0.098 42.107 42.059 -0.083 0.000 1.244 136 L HN 0.643 nan 8.230 nan 0.000 0.433 137 N N 3.534 122.372 118.700 0.230 0.000 2.430 137 N HA 0.336 5.060 4.740 -0.027 0.000 0.298 137 N C -0.170 175.456 175.510 0.194 0.000 1.130 137 N CA -0.804 52.363 53.050 0.195 0.000 0.894 137 N CB 1.024 39.566 38.487 0.091 0.000 1.209 137 N HN 0.398 nan 8.380 nan 0.000 0.503 138 N N 1.175 119.925 118.700 0.084 0.000 2.696 138 N HA -0.189 4.535 4.740 -0.027 0.000 0.256 138 N C -1.412 174.174 175.510 0.127 0.000 1.031 138 N CA 0.904 53.974 53.050 0.035 0.000 0.730 138 N CB -1.196 37.315 38.487 0.040 0.000 0.894 138 N HN 0.401 nan 8.380 nan 0.000 0.544 139 F N -0.989 119.017 119.950 0.093 0.000 2.492 139 F HA 0.769 5.284 4.527 -0.021 0.000 0.327 139 F C -0.275 175.718 175.800 0.321 0.000 1.079 139 F CA -1.361 56.681 58.000 0.070 0.000 0.967 139 F CB 1.088 39.954 39.000 -0.225 0.000 1.169 139 F HN 0.046 nan 8.300 nan 0.000 0.472 140 Y N 3.667 124.186 120.300 0.365 0.000 2.512 140 Y HA 0.599 5.162 4.550 0.022 0.000 0.348 140 Y C -2.687 173.532 175.900 0.531 0.000 0.990 140 Y CA -2.769 55.580 58.100 0.414 0.000 1.033 140 Y CB 2.489 41.098 38.460 0.248 0.000 1.259 140 Y HN 0.519 nan 8.280 nan 0.000 0.461 141 P HA -0.050 nan 4.420 nan 0.000 0.272 141 P C -0.086 177.270 177.300 0.093 0.000 1.243 141 P CA 0.181 62.947 63.100 -0.557 0.000 0.803 141 P CB 0.934 32.342 31.700 -0.486 0.000 0.974 142 K N -0.471 119.825 120.400 -0.174 0.000 2.283 142 K HA -0.076 4.228 4.320 -0.027 0.000 0.202 142 K C -0.024 176.647 176.600 0.118 0.000 1.048 142 K CA 0.764 56.880 56.287 -0.285 0.000 0.948 142 K CB -0.184 31.920 32.500 -0.659 0.000 0.742 142 K HN 0.396 nan 8.250 nan 0.000 0.458 143 D N 1.830 122.278 120.400 0.081 0.000 2.359 143 D HA 0.027 4.651 4.640 -0.027 0.000 0.250 143 D C -0.256 176.156 176.300 0.187 0.000 1.264 143 D CA 0.376 54.430 54.000 0.090 0.000 0.911 143 D CB 0.574 41.361 40.800 -0.022 0.000 1.056 143 D HN 0.086 nan 8.370 nan 0.000 0.499 144 I N 2.273 122.956 120.570 0.188 0.000 2.828 144 I HA 0.321 4.475 4.170 -0.027 0.000 0.302 144 I C -0.884 175.275 176.117 0.071 0.000 1.101 144 I CA -0.691 60.631 61.300 0.037 0.000 1.031 144 I CB 2.463 40.212 38.000 -0.418 0.000 1.231 144 I HN 0.095 nan 8.210 nan 0.000 0.427 145 N N 4.229 122.930 118.700 0.002 0.000 2.284 145 N HA 0.632 5.356 4.740 -0.027 0.000 0.300 145 N C -1.705 173.779 175.510 -0.043 0.000 1.047 145 N CA -0.303 52.759 53.050 0.020 0.000 0.821 145 N CB 2.283 40.779 38.487 0.014 0.000 1.337 145 N HN 0.362 nan 8.380 nan 0.000 0.482 146 V N 3.292 123.191 119.914 -0.025 0.000 2.760 146 V HA 0.765 4.869 4.120 -0.027 0.000 0.309 146 V C -1.663 174.412 176.094 -0.033 0.000 1.077 146 V CA -0.603 61.645 62.300 -0.088 0.000 0.910 146 V CB 1.584 33.322 31.823 -0.143 0.000 1.008 146 V HN 0.818 nan 8.190 nan 0.000 0.424 147 K N 4.451 124.799 120.400 -0.086 0.000 2.532 147 K HA 0.404 4.708 4.320 -0.027 0.000 0.265 147 K C -2.048 174.517 176.600 -0.059 0.000 0.948 147 K CA -0.627 55.672 56.287 0.020 0.000 0.842 147 K CB 1.635 34.164 32.500 0.049 0.000 1.392 147 K HN 0.615 nan 8.250 nan 0.000 0.436 148 W N 2.320 123.611 121.300 -0.014 0.000 2.316 148 W HA 0.420 5.064 4.660 -0.027 0.000 0.308 148 W C 0.176 176.674 176.519 -0.035 0.000 1.106 148 W CA -0.364 56.973 57.345 -0.014 0.000 1.262 148 W CB 1.187 30.655 29.460 0.014 0.000 1.233 148 W HN 0.269 nan 8.180 nan 0.000 0.447 149 K N 4.190 124.657 120.400 0.111 0.000 2.227 149 K HA 0.493 4.797 4.320 -0.027 0.000 0.280 149 K C -0.495 176.096 176.600 -0.015 0.000 1.041 149 K CA -0.578 55.724 56.287 0.024 0.000 0.905 149 K CB 1.110 33.589 32.500 -0.035 0.000 1.068 149 K HN 0.370 nan 8.250 nan 0.000 0.470 150 I N 3.625 124.134 120.570 -0.101 0.000 2.390 150 I HA 0.078 4.231 4.170 -0.027 0.000 0.283 150 I C -0.841 175.098 176.117 -0.297 0.000 1.016 150 I CA -0.597 60.534 61.300 -0.282 0.000 1.151 150 I CB 1.348 39.117 38.000 -0.386 0.000 1.293 150 I HN 0.631 nan 8.210 nan 0.000 0.458 151 D N 5.881 126.119 120.400 -0.270 0.000 2.956 151 D HA -0.165 4.458 4.640 -0.027 0.000 0.240 151 D C 1.093 177.319 176.300 -0.123 0.000 1.141 151 D CA 1.617 55.509 54.000 -0.180 0.000 0.820 151 D CB -0.814 39.892 40.800 -0.157 0.000 0.988 151 D HN 1.073 nan 8.370 nan 0.000 0.417 152 G N -0.593 108.144 108.800 -0.104 0.000 3.639 152 G HA2 -0.373 3.571 3.960 -0.027 0.000 0.224 152 G HA3 -0.373 3.571 3.960 -0.027 0.000 0.224 152 G C 0.596 175.458 174.900 -0.065 0.000 1.339 152 G CA 0.661 45.717 45.100 -0.074 0.000 0.933 152 G HN 0.769 nan 8.290 nan 0.000 0.568 153 S N 2.488 118.146 115.700 -0.071 0.000 2.537 153 S HA 0.502 4.956 4.470 -0.027 0.000 0.275 153 S C 0.291 174.860 174.600 -0.053 0.000 1.272 153 S CA 0.021 58.187 58.200 -0.056 0.000 1.050 153 S CB 1.320 64.488 63.200 -0.053 0.000 0.961 153 S HN 0.771 nan 8.310 nan 0.000 0.496 154 E N 2.784 122.970 120.200 -0.023 0.000 2.373 154 E HA 0.349 4.683 4.350 -0.027 0.000 0.263 154 E C -0.449 176.157 176.600 0.009 0.000 1.073 154 E CA -0.706 55.697 56.400 0.006 0.000 0.894 154 E CB 0.637 30.353 29.700 0.027 0.000 1.008 154 E HN 0.182 nan 8.360 nan 0.000 0.420 155 R N 1.762 122.288 120.500 0.042 0.000 2.502 155 R HA 0.243 4.567 4.340 -0.027 0.000 0.300 155 R C -1.031 175.304 176.300 0.058 0.000 0.984 155 R CA -0.677 55.441 56.100 0.030 0.000 0.882 155 R CB 1.709 32.004 30.300 -0.009 0.000 1.180 155 R HN 0.658 nan 8.270 nan 0.000 0.444 156 Q N 1.434 121.259 119.800 0.041 0.000 2.433 156 Q HA 0.467 4.791 4.340 -0.027 0.000 0.279 156 Q C -0.500 175.510 176.000 0.017 0.000 1.105 156 Q CA -0.823 55.005 55.803 0.041 0.000 0.815 156 Q CB 1.754 30.533 28.738 0.068 0.000 1.403 156 Q HN 0.536 nan 8.270 nan 0.000 0.435 157 N N -0.198 118.509 118.700 0.011 0.000 3.038 157 N HA -0.110 4.614 4.740 -0.027 0.000 0.257 157 N C 0.090 175.591 175.510 -0.016 0.000 1.098 157 N CA 0.926 53.979 53.050 0.005 0.000 0.669 157 N CB -1.196 37.297 38.487 0.010 0.000 1.007 157 N HN 0.967 nan 8.380 nan 0.000 0.574 158 G N -2.127 106.651 108.800 -0.035 0.000 3.845 158 G HA2 -0.015 3.929 3.960 -0.027 0.000 0.198 158 G HA3 -0.015 3.929 3.960 -0.027 0.000 0.198 158 G C -0.068 174.767 174.900 -0.109 0.000 0.890 158 G CA 0.277 45.334 45.100 -0.072 0.000 0.885 158 G HN 0.288 nan 8.290 nan 0.000 0.407 159 V N 1.647 121.493 119.914 -0.112 0.000 2.872 159 V HA 0.560 4.664 4.120 -0.027 0.000 0.307 159 V C 0.102 176.198 176.094 0.004 0.000 1.072 159 V CA 0.430 62.672 62.300 -0.098 0.000 1.148 159 V CB 1.517 33.337 31.823 -0.005 0.000 0.954 159 V HN 0.477 nan 8.190 nan 0.000 0.490 160 L N 5.127 126.372 121.223 0.037 0.000 2.676 160 L HA 0.457 4.781 4.340 -0.027 0.000 0.262 160 L C -0.442 176.494 176.870 0.109 0.000 0.965 160 L CA 0.007 54.891 54.840 0.073 0.000 0.920 160 L CB 1.239 43.321 42.059 0.040 0.000 1.260 160 L HN 0.627 nan 8.230 nan 0.000 0.422 161 N N 2.028 120.817 118.700 0.148 0.000 2.493 161 N HA 0.449 5.173 4.740 -0.027 0.000 0.275 161 N C -0.844 174.778 175.510 0.187 0.000 1.186 161 N CA -0.361 52.771 53.050 0.136 0.000 0.978 161 N CB 1.967 40.537 38.487 0.140 0.000 1.184 161 N HN 0.446 nan 8.380 nan 0.000 0.487 162 S N 1.318 117.092 115.700 0.123 0.000 2.571 162 S HA 0.242 4.695 4.470 -0.027 0.000 0.238 162 S C -1.095 173.635 174.600 0.216 0.000 1.153 162 S CA -0.778 57.550 58.200 0.213 0.000 1.141 162 S CB 0.180 63.479 63.200 0.164 0.000 1.133 162 S HN 0.414 nan 8.310 nan 0.000 0.464 163 W N 3.250 124.640 121.300 0.150 0.000 2.237 163 W HA 0.321 4.962 4.660 -0.031 0.000 0.335 163 W C 0.904 177.504 176.519 0.135 0.000 1.230 163 W CA -0.486 56.959 57.345 0.166 0.000 1.253 163 W CB 1.486 31.047 29.460 0.168 0.000 1.129 163 W HN 0.623 nan 8.180 nan 0.000 0.590 164 T N -1.062 113.712 114.554 0.368 0.000 2.943 164 T HA 0.252 4.586 4.350 -0.027 0.000 0.284 164 T C 0.013 174.874 174.700 0.268 0.000 1.015 164 T CA -0.940 61.294 62.100 0.224 0.000 1.042 164 T CB 1.940 70.862 68.868 0.091 0.000 1.055 164 T HN 0.260 nan 8.240 nan 0.000 0.500 165 D N 0.625 121.116 120.400 0.151 0.000 2.398 165 D HA 0.061 4.685 4.640 -0.027 0.000 0.247 165 D C 0.333 176.585 176.300 -0.079 0.000 1.227 165 D CA -0.441 53.646 54.000 0.146 0.000 0.980 165 D CB 0.476 41.323 40.800 0.078 0.000 1.106 165 D HN 0.656 nan 8.370 nan 0.000 0.493 166 Q N 0.879 120.546 119.800 -0.222 0.000 2.269 166 Q HA -0.094 4.230 4.340 -0.027 0.000 0.300 166 Q C -0.104 175.701 176.000 -0.324 0.000 1.070 166 Q CA 0.385 55.827 55.803 -0.601 0.000 0.957 166 Q CB 0.424 28.980 28.738 -0.304 0.000 1.131 166 Q HN 0.311 nan 8.270 nan 0.000 0.377 167 D N 1.769 121.966 120.400 -0.339 0.000 2.455 167 D HA -0.056 4.568 4.640 -0.027 0.000 0.241 167 D C 0.714 176.937 176.300 -0.128 0.000 1.138 167 D CA 0.416 54.305 54.000 -0.185 0.000 0.877 167 D CB 0.981 41.681 40.800 -0.167 0.000 1.187 167 D HN 0.715 nan 8.370 nan 0.000 0.451 168 S N 3.820 119.469 115.700 -0.084 0.000 2.453 168 S HA -0.102 4.352 4.470 -0.027 0.000 0.231 168 S C 1.388 175.975 174.600 -0.023 0.000 1.005 168 S CA 0.401 58.569 58.200 -0.052 0.000 0.949 168 S CB 0.226 63.397 63.200 -0.049 0.000 0.774 168 S HN 0.377 nan 8.310 nan 0.000 0.510 169 K N 2.333 122.711 120.400 -0.037 0.000 2.020 169 K HA 0.052 4.356 4.320 -0.027 0.000 0.206 169 K C 1.306 177.884 176.600 -0.037 0.000 1.038 169 K CA 1.637 57.909 56.287 -0.026 0.000 0.947 169 K CB -0.769 31.712 32.500 -0.031 0.000 0.744 169 K HN 0.682 nan 8.250 nan 0.000 0.442 170 D N -0.693 119.669 120.400 -0.063 0.000 2.462 170 D HA 0.097 4.721 4.640 -0.027 0.000 0.221 170 D C -0.566 175.663 176.300 -0.120 0.000 1.173 170 D CA -0.135 53.819 54.000 -0.076 0.000 0.831 170 D CB 0.277 41.041 40.800 -0.059 0.000 1.001 170 D HN -0.039 nan 8.370 nan 0.000 0.499 171 S N -0.818 114.794 115.700 -0.148 0.000 3.561 171 S HA -0.170 4.284 4.470 -0.027 0.000 0.318 171 S C 0.505 174.947 174.600 -0.264 0.000 1.181 171 S CA 1.125 59.194 58.200 -0.219 0.000 0.916 171 S CB -2.610 60.434 63.200 -0.259 0.000 0.966 171 S HN 0.865 nan 8.310 nan 0.000 0.550 172 T N -1.404 113.003 114.554 -0.244 0.000 2.950 172 T HA 0.774 5.108 4.350 -0.027 0.000 0.288 172 T C -0.579 173.848 174.700 -0.456 0.000 1.035 172 T CA -0.715 61.266 62.100 -0.198 0.000 1.028 172 T CB 1.303 70.121 68.868 -0.083 0.000 1.109 172 T HN 0.136 nan 8.240 nan 0.000 0.514 173 Y N -0.155 119.946 120.300 -0.331 0.000 2.509 173 Y HA 0.700 5.232 4.550 -0.030 0.000 0.341 173 Y C 0.579 176.050 175.900 -0.716 0.000 1.038 173 Y CA -0.758 57.045 58.100 -0.495 0.000 1.089 173 Y CB 2.539 40.631 38.460 -0.613 0.000 1.241 173 Y HN 0.864 nan 8.280 nan 0.000 0.468 174 S N 2.612 118.206 115.700 -0.175 0.000 2.661 174 S HA 0.789 5.243 4.470 -0.027 0.000 0.285 174 S C -1.339 173.317 174.600 0.093 0.000 1.138 174 S CA -0.974 57.215 58.200 -0.017 0.000 0.855 174 S CB 2.386 65.578 63.200 -0.014 0.000 1.136 174 S HN 0.661 nan 8.310 nan 0.000 0.484 175 M N 2.092 121.770 119.600 0.130 0.000 2.449 175 M HA 0.383 4.847 4.480 -0.027 0.000 0.291 175 M C -1.994 174.372 176.300 0.109 0.000 1.148 175 M CA -0.295 55.001 55.300 -0.006 0.000 0.925 175 M CB 1.919 34.345 32.600 -0.289 0.000 1.767 175 M HN 0.800 nan 8.290 nan 0.000 0.503 176 S N 2.013 117.785 115.700 0.120 0.000 2.552 176 S HA 0.664 5.118 4.470 -0.027 0.000 0.314 176 S C -0.917 173.767 174.600 0.140 0.000 1.099 176 S CA -0.640 57.729 58.200 0.282 0.000 1.070 176 S CB 1.831 65.323 63.200 0.487 0.000 0.998 176 S HN 0.650 nan 8.310 nan 0.000 0.474 177 S N 2.318 118.109 115.700 0.151 0.000 2.437 177 S HA 0.661 5.115 4.470 -0.027 0.000 0.305 177 S C -0.708 174.119 174.600 0.379 0.000 1.109 177 S CA -0.348 57.996 58.200 0.239 0.000 1.099 177 S CB 0.824 64.196 63.200 0.287 0.000 1.004 177 S HN 0.779 nan 8.310 nan 0.000 0.475 178 T N 6.527 121.205 114.554 0.208 0.000 2.864 178 T HA 0.308 4.642 4.350 -0.027 0.000 0.310 178 T C 1.198 175.770 174.700 -0.213 0.000 1.040 178 T CA -0.508 61.616 62.100 0.040 0.000 0.977 178 T CB 1.054 69.937 68.868 0.026 0.000 0.976 178 T HN 0.661 nan 8.240 nan 0.000 0.459 179 L N 2.941 123.782 121.223 -0.637 0.000 2.093 179 L HA -0.037 4.287 4.340 -0.027 0.000 0.208 179 L C 0.561 177.219 176.870 -0.353 0.000 1.085 179 L CA 1.140 55.536 54.840 -0.740 0.000 0.755 179 L CB -0.379 41.032 42.059 -1.080 0.000 0.904 179 L HN 0.986 nan 8.230 nan 0.000 0.435 180 T N -0.557 113.850 114.554 -0.245 0.000 1.654 180 T HA -0.212 4.122 4.350 -0.027 0.000 0.631 180 T C -0.538 174.096 174.700 -0.110 0.000 0.940 180 T CA 0.344 62.355 62.100 -0.148 0.000 3.353 180 T CB -2.026 66.784 68.868 -0.097 0.000 1.933 180 T HN 0.229 nan 8.240 nan 0.000 0.395 181 L N 1.810 122.980 121.223 -0.088 0.000 2.256 181 L HA 0.842 5.166 4.340 -0.027 0.000 0.261 181 L C 1.112 177.973 176.870 -0.015 0.000 1.022 181 L CA -1.276 53.551 54.840 -0.023 0.000 0.828 181 L CB 2.076 44.161 42.059 0.042 0.000 1.374 181 L HN 0.819 nan 8.230 nan 0.000 0.436 182 T N -3.405 111.166 114.554 0.028 0.000 2.928 182 T HA 0.201 4.535 4.350 -0.027 0.000 0.284 182 T C 0.774 175.509 174.700 0.058 0.000 1.008 182 T CA -0.760 61.355 62.100 0.024 0.000 1.057 182 T CB 1.862 70.747 68.868 0.029 0.000 1.018 182 T HN 0.560 nan 8.240 nan 0.000 0.493 183 K N 0.844 121.268 120.400 0.039 0.000 2.113 183 K HA -0.239 4.065 4.320 -0.027 0.000 0.208 183 K C 1.515 178.197 176.600 0.136 0.000 1.047 183 K CA 2.375 58.711 56.287 0.081 0.000 0.928 183 K CB -0.587 31.938 32.500 0.041 0.000 0.716 183 K HN 0.873 nan 8.250 nan 0.000 0.446 184 D N 0.128 120.580 120.400 0.087 0.000 2.149 184 D HA -0.120 4.504 4.640 -0.027 0.000 0.201 184 D C 1.858 178.202 176.300 0.073 0.000 0.972 184 D CA 0.729 54.770 54.000 0.069 0.000 0.835 184 D CB 0.158 40.981 40.800 0.038 0.000 0.966 184 D HN 0.134 nan 8.370 nan 0.000 0.476 185 E N -0.453 119.809 120.200 0.102 0.000 2.085 185 E HA -0.220 4.114 4.350 -0.027 0.000 0.194 185 E C 1.801 178.527 176.600 0.211 0.000 0.994 185 E CA 0.764 57.245 56.400 0.136 0.000 0.801 185 E CB -0.446 29.345 29.700 0.151 0.000 0.743 185 E HN 0.487 nan 8.360 nan 0.000 0.453 186 Y N 1.755 122.122 120.300 0.112 0.000 2.181 186 Y HA -0.177 4.357 4.550 -0.027 0.000 0.288 186 Y C 1.958 177.953 175.900 0.158 0.000 1.146 186 Y CA 1.630 59.822 58.100 0.152 0.000 1.164 186 Y CB 0.086 38.561 38.460 0.024 0.000 0.982 186 Y HN -0.032 nan 8.280 nan 0.000 0.515 187 E N 0.679 120.935 120.200 0.093 0.000 2.333 187 E HA -0.113 4.221 4.350 -0.027 0.000 0.198 187 E C 0.543 177.078 176.600 -0.107 0.000 1.007 187 E CA 0.780 57.178 56.400 -0.004 0.000 0.845 187 E CB -0.256 29.468 29.700 0.041 0.000 0.766 187 E HN 0.353 nan 8.360 nan 0.000 0.507 188 R N -0.488 119.893 120.500 -0.198 0.000 2.532 188 R HA 0.393 4.717 4.340 -0.027 0.000 0.272 188 R C -0.639 175.308 176.300 -0.588 0.000 1.032 188 R CA -0.454 55.389 56.100 -0.427 0.000 1.089 188 R CB 0.424 30.345 30.300 -0.632 0.000 1.098 188 R HN 0.173 nan 8.270 nan 0.000 0.526 189 H N -0.903 118.084 119.070 -0.137 0.000 4.237 189 H HA -0.187 4.353 4.556 -0.027 0.000 0.290 189 H C 0.171 175.297 175.328 -0.337 0.000 0.689 189 H CA 0.220 56.095 56.048 -0.288 0.000 0.817 189 H CB -0.373 29.095 29.762 -0.489 0.000 1.217 189 H HN 0.669 nan 8.280 nan 0.000 0.320 190 N N 1.097 119.690 118.700 -0.179 0.000 2.305 190 N HA -0.004 4.720 4.740 -0.027 0.000 0.179 190 N C 0.156 175.540 175.510 -0.210 0.000 1.019 190 N CA 0.947 53.921 53.050 -0.127 0.000 0.869 190 N CB 0.577 39.024 38.487 -0.067 0.000 1.000 190 N HN 0.449 nan 8.380 nan 0.000 0.431 191 S N 0.051 115.556 115.700 -0.326 0.000 2.562 191 S HA 0.392 4.846 4.470 -0.027 0.000 0.275 191 S C -1.276 172.904 174.600 -0.699 0.000 1.281 191 S CA -0.213 57.761 58.200 -0.376 0.000 1.045 191 S CB 0.647 63.697 63.200 -0.249 0.000 0.962 191 S HN 0.178 nan 8.310 nan 0.000 0.503 192 Y N 0.839 120.860 120.300 -0.466 0.000 2.354 192 Y HA 0.361 4.894 4.550 -0.027 0.000 0.330 192 Y C 0.162 175.859 175.900 -0.338 0.000 1.011 192 Y CA -0.661 57.192 58.100 -0.411 0.000 1.099 192 Y CB 1.928 40.002 38.460 -0.643 0.000 1.179 192 Y HN 0.458 nan 8.280 nan 0.000 0.442 193 T N 2.472 117.038 114.554 0.019 0.000 2.841 193 T HA 0.399 4.733 4.350 -0.027 0.000 0.283 193 T C -1.200 173.415 174.700 -0.143 0.000 1.000 193 T CA -0.546 61.515 62.100 -0.066 0.000 0.977 193 T CB 1.285 70.097 68.868 -0.093 0.000 0.979 193 T HN 0.711 nan 8.240 nan 0.000 0.446 194 c N 3.507 121.874 118.600 -0.387 0.000 2.351 194 c HA 0.745 5.299 4.570 -0.027 0.000 0.326 194 c C -0.371 173.449 174.090 -0.450 0.000 1.272 194 c CA -0.371 55.484 56.329 -0.790 0.000 1.650 194 c CB -0.132 41.801 42.510 -0.961 0.000 2.257 194 c HN 1.043 nan 8.230 nan 0.000 0.505 195 E N 3.753 123.711 120.200 -0.404 0.000 2.260 195 E HA 0.664 4.998 4.350 -0.027 0.000 0.266 195 E C -0.966 175.505 176.600 -0.215 0.000 0.887 195 E CA -0.302 55.953 56.400 -0.242 0.000 0.777 195 E CB 1.775 31.377 29.700 -0.163 0.000 1.205 195 E HN 0.956 nan 8.360 nan 0.000 0.414 196 A N 2.909 125.617 122.820 -0.185 0.000 2.325 196 A HA 0.721 5.025 4.320 -0.027 0.000 0.333 196 A C -0.687 176.831 177.584 -0.109 0.000 1.155 196 A CA -0.562 51.373 52.037 -0.170 0.000 0.814 196 A CB 1.527 20.401 19.000 -0.209 0.000 1.206 196 A HN 0.546 nan 8.150 nan 0.000 0.482 197 T N 1.172 115.673 114.554 -0.089 0.000 2.847 197 T HA 0.613 4.947 4.350 -0.027 0.000 0.291 197 T C -0.794 173.917 174.700 0.018 0.000 0.998 197 T CA -0.226 61.852 62.100 -0.036 0.000 0.967 197 T CB 0.799 69.648 68.868 -0.032 0.000 0.954 197 T HN 0.850 nan 8.240 nan 0.000 0.441 198 H N 0.972 119.986 119.070 -0.093 0.000 2.985 198 H HA 0.503 5.040 4.556 -0.031 0.000 0.360 198 H C 1.017 176.321 175.328 -0.041 0.000 1.221 198 H CA -0.883 55.116 56.048 -0.082 0.000 1.121 198 H CB 1.818 31.509 29.762 -0.118 0.000 1.854 198 H HN 0.412 nan 8.280 nan 0.000 0.551 199 K N 0.090 120.139 120.400 -0.584 0.000 2.089 199 K HA -0.146 4.158 4.320 -0.027 0.000 0.210 199 K C 1.354 177.853 176.600 -0.168 0.000 1.048 199 K CA 2.571 58.637 56.287 -0.367 0.000 0.926 199 K CB -0.821 31.408 32.500 -0.452 0.000 0.714 199 K HN 0.666 nan 8.250 nan 0.000 0.448 200 T N -2.338 112.160 114.554 -0.094 0.000 3.308 200 T HA 0.114 4.448 4.350 -0.027 0.000 0.255 200 T C 0.257 174.999 174.700 0.069 0.000 1.162 200 T CA 0.222 62.368 62.100 0.076 0.000 1.031 200 T CB -0.316 68.694 68.868 0.237 0.000 0.973 200 T HN 0.121 nan 8.240 nan 0.000 0.544 201 S N 0.229 115.949 115.700 0.033 0.000 2.584 201 S HA 0.409 4.863 4.470 -0.027 0.000 0.280 201 S C 0.648 175.248 174.600 -0.000 0.000 1.162 201 S CA -0.241 57.973 58.200 0.022 0.000 0.951 201 S CB 1.384 64.604 63.200 0.034 0.000 1.108 201 S HN 0.439 nan 8.310 nan 0.000 0.464 202 T N 0.328 114.879 114.554 -0.004 0.000 3.129 202 T HA 0.224 4.558 4.350 -0.027 0.000 0.251 202 T C 0.665 175.358 174.700 -0.011 0.000 1.117 202 T CA 0.297 62.391 62.100 -0.010 0.000 1.034 202 T CB -0.360 68.503 68.868 -0.009 0.000 0.968 202 T HN 0.685 nan 8.240 nan 0.000 0.526 203 S N 1.155 116.850 115.700 -0.009 0.000 2.451 203 S HA 0.570 5.024 4.470 -0.027 0.000 0.301 203 S C -3.122 171.466 174.600 -0.020 0.000 1.116 203 S CA -1.795 56.396 58.200 -0.015 0.000 1.093 203 S CB 1.176 64.368 63.200 -0.014 0.000 1.017 203 S HN -0.057 nan 8.310 nan 0.000 0.482 204 P HA 0.029 nan 4.420 nan 0.000 0.255 204 P C -0.829 176.441 177.300 -0.049 0.000 1.161 204 P CA 0.373 63.448 63.100 -0.041 0.000 0.768 204 P CB -0.128 31.545 31.700 -0.045 0.000 0.746 205 I N 4.601 125.135 120.570 -0.060 0.000 2.347 205 I HA 0.033 4.187 4.170 -0.027 0.000 0.294 205 I C 0.277 176.338 176.117 -0.094 0.000 1.090 205 I CA 0.119 61.379 61.300 -0.067 0.000 1.314 205 I CB 0.396 38.354 38.000 -0.069 0.000 1.423 205 I HN 0.043 nan 8.210 nan 0.000 0.503 206 V N 6.727 126.592 119.914 -0.081 0.000 2.439 206 V HA 0.416 4.520 4.120 -0.027 0.000 0.282 206 V C 0.123 176.160 176.094 -0.095 0.000 1.039 206 V CA -0.651 61.591 62.300 -0.097 0.000 0.913 206 V CB 1.607 33.383 31.823 -0.078 0.000 0.983 206 V HN 0.504 nan 8.190 nan 0.000 0.460 207 K N 2.720 123.046 120.400 -0.123 0.000 2.604 207 K HA 0.604 4.908 4.320 -0.027 0.000 0.247 207 K C -0.739 175.807 176.600 -0.090 0.000 0.956 207 K CA 0.047 56.271 56.287 -0.105 0.000 0.896 207 K CB 1.653 34.072 32.500 -0.135 0.000 1.131 207 K HN 0.772 nan 8.250 nan 0.000 0.440 208 S N 2.508 118.180 115.700 -0.045 0.000 2.648 208 S HA 0.784 5.238 4.470 -0.027 0.000 0.305 208 S C -1.124 173.521 174.600 0.075 0.000 1.094 208 S CA -0.767 57.412 58.200 -0.036 0.000 0.983 208 S CB 0.711 63.871 63.200 -0.066 0.000 1.101 208 S HN 0.459 nan 8.310 nan 0.000 0.514 209 F N -0.736 119.251 119.950 0.061 0.000 2.613 209 F HA 0.613 5.123 4.527 -0.028 0.000 0.310 209 F C -1.130 174.734 175.800 0.107 0.000 1.085 209 F CA -0.951 57.093 58.000 0.074 0.000 0.945 209 F CB 1.178 40.231 39.000 0.089 0.000 1.298 209 F HN 0.395 nan 8.300 nan 0.000 0.455 210 N N 2.705 121.578 118.700 0.288 0.000 2.443 210 N HA 0.232 4.955 4.740 -0.027 0.000 0.269 210 N C 0.559 176.269 175.510 0.333 0.000 0.985 210 N CA -0.552 52.612 53.050 0.191 0.000 0.921 210 N CB 2.308 40.847 38.487 0.087 0.000 1.195 210 N HN 0.820 nan 8.380 nan 0.000 0.492 211 R N 2.385 123.097 120.500 0.352 0.000 2.139 211 R HA -0.094 4.229 4.340 -0.027 0.000 0.243 211 R C -0.190 176.220 176.300 0.183 0.000 1.145 211 R CA 1.403 57.705 56.100 0.336 0.000 0.976 211 R CB 0.063 30.504 30.300 0.234 0.000 0.866 211 R HN 0.545 nan 8.270 nan 0.000 0.449 212 N N -0.067 118.703 118.700 0.118 0.000 2.904 212 N HA 0.040 4.764 4.740 -0.027 0.000 0.257 212 N C -0.617 174.935 175.510 0.070 0.000 1.363 212 N CA -0.127 52.971 53.050 0.080 0.000 0.856 212 N CB 1.164 39.680 38.487 0.047 0.000 1.166 212 N HN 0.211 nan 8.380 nan 0.000 0.499 213 E N 0.098 120.353 120.200 0.091 0.000 2.566 213 E HA 0.114 4.447 4.350 -0.027 0.000 0.193 213 E C -0.593 176.057 176.600 0.083 0.000 0.945 213 E CA -0.043 56.405 56.400 0.080 0.000 1.449 213 E CB 0.399 30.154 29.700 0.091 0.000 1.654 213 E HN 0.330 nan 8.360 nan 0.000 0.844 214 C N 0.000 119.359 119.300 0.099 0.000 2.653 214 C HA 0.000 4.444 4.460 -0.027 0.000 0.325 214 C CA 0.000 59.066 59.018 0.080 0.000 1.963 214 C CB 0.000 27.794 27.740 0.089 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568