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 1s5u_1_F DATA FIRST_RESID 4 DATA SEQUENCE TLFRWPVRVY YEDTDAGGVV YHASYVAFYE RARTEMLRHH HFSQQALMAE DATA SEQUENCE RVAFVVRKMT VEYYAPARLD DMLEIQTEIT SMRGTSLVFT QRIVNAENTL DATA SEQUENCE LNEAEVLVVC VDPLKMKPRA LPKSIVAEFK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.815 174.700 0.191 0.000 1.109 4 T CA 0.000 62.215 62.100 0.191 0.000 1.349 4 T CB 0.000 68.970 68.868 0.171 0.000 0.612 5 L N 2.377 123.702 121.223 0.170 0.000 2.255 5 L HA 0.769 5.109 4.340 -0.000 0.000 0.289 5 L C -0.810 176.183 176.870 0.205 0.000 1.046 5 L CA -0.828 54.109 54.840 0.161 0.000 0.816 5 L CB 0.216 42.333 42.059 0.096 0.000 1.197 5 L HN 0.313 nan 8.230 nan 0.000 0.427 6 F N 5.401 125.412 119.950 0.102 0.000 2.408 6 F HA 0.594 5.121 4.527 0.000 0.000 0.344 6 F C 0.033 175.894 175.800 0.101 0.000 1.112 6 F CA -0.311 57.742 58.000 0.088 0.000 1.096 6 F CB 0.661 39.730 39.000 0.115 0.000 1.129 6 F HN 0.472 nan 8.300 nan 0.000 0.486 7 R N 5.473 125.581 120.500 -0.654 0.000 2.514 7 R HA 0.312 4.652 4.340 -0.000 0.000 0.301 7 R C -1.568 174.457 176.300 -0.458 0.000 0.962 7 R CA -0.760 55.111 56.100 -0.381 0.000 0.882 7 R CB 1.992 32.139 30.300 -0.255 0.000 1.143 7 R HN 0.776 nan 8.270 nan 0.000 0.452 8 W N 6.038 127.147 121.300 -0.317 0.000 2.830 8 W HA 0.327 4.987 4.660 -0.000 0.000 0.335 8 W C -2.901 173.538 176.519 -0.133 0.000 1.043 8 W CA -2.113 55.118 57.345 -0.188 0.000 1.239 8 W CB 2.223 31.702 29.460 0.032 0.000 1.378 8 W HN 0.421 nan 8.180 nan 0.000 0.456 9 P HA 0.321 nan 4.420 nan 0.000 0.282 9 P C -1.225 175.648 177.300 -0.711 0.000 1.249 9 P CA -0.029 62.696 63.100 -0.626 0.000 0.806 9 P CB 2.659 34.024 31.700 -0.558 0.000 0.984 10 V N 3.096 122.730 119.914 -0.468 0.000 2.668 10 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 10 V C 0.117 175.946 176.094 -0.443 0.000 1.071 10 V CA -0.736 61.280 62.300 -0.473 0.000 0.894 10 V CB 2.032 33.457 31.823 -0.663 0.000 1.008 10 V HN 0.540 nan 8.190 nan 0.000 0.425 11 R N 3.413 123.677 120.500 -0.392 0.000 2.368 11 R HA 0.665 5.005 4.340 -0.000 0.000 0.302 11 R C -1.063 174.882 176.300 -0.591 0.000 1.002 11 R CA -0.243 55.569 56.100 -0.480 0.000 0.929 11 R CB 1.576 31.557 30.300 -0.532 0.000 1.073 11 R HN 0.493 nan 8.270 nan 0.000 0.464 12 V N 6.347 125.966 119.914 -0.492 0.000 2.432 12 V HA 0.278 4.398 4.120 -0.000 0.000 0.271 12 V C -0.545 175.279 176.094 -0.450 0.000 1.046 12 V CA -0.094 62.031 62.300 -0.291 0.000 0.945 12 V CB 0.272 32.021 31.823 -0.124 0.000 0.992 12 V HN 0.647 nan 8.190 nan 0.000 0.471 13 Y N 2.617 122.922 120.300 0.008 0.000 2.602 13 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 13 Y C 0.970 176.872 175.900 0.003 0.000 1.114 13 Y CA -0.899 57.191 58.100 -0.017 0.000 1.182 13 Y CB 0.763 39.249 38.460 0.044 0.000 1.305 13 Y HN 0.486 nan 8.280 nan 0.000 0.502 14 Y N 0.574 120.994 120.300 0.200 0.000 2.151 14 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 14 Y C 2.343 178.290 175.900 0.079 0.000 1.166 14 Y CA 1.942 60.103 58.100 0.101 0.000 1.163 14 Y CB 0.027 38.531 38.460 0.073 0.000 0.974 14 Y HN 0.717 nan 8.280 nan 0.000 0.511 15 E N -0.270 120.088 120.200 0.263 0.000 2.219 15 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 15 E C 0.827 177.493 176.600 0.109 0.000 0.998 15 E CA 1.686 58.175 56.400 0.148 0.000 0.818 15 E CB -0.297 29.479 29.700 0.127 0.000 0.741 15 E HN 0.523 nan 8.360 nan 0.000 0.477 16 D N 1.243 121.727 120.400 0.140 0.000 2.354 16 D HA -0.013 4.627 4.640 -0.000 0.000 0.209 16 D C 0.895 177.212 176.300 0.028 0.000 1.015 16 D CA 1.039 55.081 54.000 0.069 0.000 0.867 16 D CB 0.365 41.262 40.800 0.162 0.000 0.933 16 D HN 0.323 nan 8.370 nan 0.000 0.520 17 T N -0.264 114.330 114.554 0.066 0.000 2.912 17 T HA 0.443 4.793 4.350 -0.000 0.000 0.280 17 T C -0.223 174.515 174.700 0.063 0.000 0.989 17 T CA -0.831 61.306 62.100 0.062 0.000 0.995 17 T CB 2.235 71.147 68.868 0.074 0.000 1.077 17 T HN -0.074 nan 8.240 nan 0.000 0.531 18 D N -0.695 119.748 120.400 0.071 0.000 2.585 18 D HA 0.568 5.208 4.640 -0.000 0.000 0.254 18 D C 1.181 177.512 176.300 0.053 0.000 1.067 18 D CA -0.667 53.356 54.000 0.039 0.000 1.090 18 D CB 0.709 41.549 40.800 0.067 0.000 1.408 18 D HN 0.598 nan 8.370 nan 0.000 0.554 19 A N -0.436 122.402 122.820 0.031 0.000 2.131 19 A HA 0.115 4.434 4.320 -0.000 0.000 0.220 19 A C 1.919 179.529 177.584 0.043 0.000 1.158 19 A CA 1.610 53.667 52.037 0.034 0.000 0.665 19 A CB -1.418 17.591 19.000 0.015 0.000 0.795 19 A HN 0.661 nan 8.150 nan 0.000 0.460 20 G N -1.632 107.200 108.800 0.053 0.000 2.679 20 G HA2 0.303 4.263 3.960 -0.000 0.000 0.212 20 G HA3 0.303 4.263 3.960 -0.000 0.000 0.212 20 G C 1.212 176.144 174.900 0.053 0.000 1.137 20 G CA 0.542 45.673 45.100 0.052 0.000 0.787 20 G HN 1.637 nan 8.290 nan 0.000 0.534 21 G N -1.559 107.277 108.800 0.059 0.000 2.136 21 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.242 21 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.242 21 G C 0.268 175.199 174.900 0.052 0.000 0.989 21 G CA 0.762 45.896 45.100 0.056 0.000 0.682 21 G HN 1.597 nan 8.290 nan 0.000 0.522 22 V N -3.841 116.110 119.914 0.063 0.000 3.156 22 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 22 V C 0.727 176.858 176.094 0.062 0.000 1.234 22 V CA -1.121 61.221 62.300 0.069 0.000 1.065 22 V CB 1.746 33.625 31.823 0.093 0.000 1.088 22 V HN 0.608 nan 8.190 nan 0.000 0.451 23 V N 1.589 121.527 119.914 0.038 0.000 2.572 23 V HA 0.119 4.239 4.120 -0.000 0.000 0.291 23 V C -0.026 176.024 176.094 -0.073 0.000 1.039 23 V CA 0.083 62.323 62.300 -0.100 0.000 1.055 23 V CB 0.386 31.987 31.823 -0.370 0.000 0.969 23 V HN 0.845 nan 8.190 nan 0.000 0.482 24 Y N 6.271 126.452 120.300 -0.198 0.000 2.620 24 Y HA 0.026 4.576 4.550 -0.000 0.000 0.330 24 Y C 1.915 177.712 175.900 -0.170 0.000 1.186 24 Y CA -0.506 57.518 58.100 -0.126 0.000 1.467 24 Y CB 0.308 38.681 38.460 -0.145 0.000 1.262 24 Y HN 0.834 nan 8.280 nan 0.000 0.550 25 H N 3.943 122.686 119.070 -0.545 0.000 2.460 25 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 25 H C 1.489 176.669 175.328 -0.247 0.000 1.103 25 H CA 1.475 57.328 56.048 -0.325 0.000 1.292 25 H CB -0.722 28.659 29.762 -0.635 0.000 1.376 25 H HN 0.659 nan 8.280 nan 0.000 0.531 26 A N 0.859 123.012 122.820 -1.111 0.000 2.067 26 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 26 A C 2.614 180.017 177.584 -0.301 0.000 1.156 26 A CA 0.964 52.648 52.037 -0.588 0.000 0.683 26 A CB -0.412 18.276 19.000 -0.520 0.000 0.808 26 A HN 0.465 nan 8.150 nan 0.000 0.455 27 S N -0.922 114.553 115.700 -0.375 0.000 2.399 27 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 27 S C 1.683 175.706 174.600 -0.961 0.000 1.022 27 S CA 1.341 59.185 58.200 -0.594 0.000 0.983 27 S CB -0.533 62.281 63.200 -0.642 0.000 0.803 27 S HN 0.689 nan 8.310 nan 0.000 0.480 28 Y N 1.409 121.387 120.300 -0.537 0.000 2.224 28 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 28 Y C 2.472 178.258 175.900 -0.190 0.000 1.146 28 Y CA 0.264 58.129 58.100 -0.392 0.000 1.182 28 Y CB -1.039 37.403 38.460 -0.031 0.000 0.983 28 Y HN 0.043 nan 8.280 nan 0.000 0.524 29 V N -0.166 119.821 119.914 0.122 0.000 2.332 29 V HA -0.356 3.763 4.120 -0.000 0.000 0.248 29 V C 2.515 178.684 176.094 0.124 0.000 1.055 29 V CA 1.807 64.227 62.300 0.200 0.000 1.038 29 V CB -1.391 30.494 31.823 0.102 0.000 0.651 29 V HN 0.469 nan 8.190 nan 0.000 0.450 30 A N -0.326 122.485 122.820 -0.015 0.000 1.933 30 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 30 A C 2.030 179.731 177.584 0.195 0.000 1.175 30 A CA 1.635 53.697 52.037 0.042 0.000 0.628 30 A CB -0.630 18.360 19.000 -0.015 0.000 0.814 30 A HN 0.443 nan 8.150 nan 0.000 0.444 31 F N -1.138 118.839 119.950 0.045 0.000 2.126 31 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 31 F C 2.206 178.026 175.800 0.034 0.000 1.096 31 F CA 0.610 58.625 58.000 0.026 0.000 1.255 31 F CB -1.553 37.414 39.000 -0.054 0.000 0.997 31 F HN 0.300 nan 8.300 nan 0.000 0.479 32 Y N 0.262 120.723 120.300 0.268 0.000 2.224 32 Y HA -0.184 4.365 4.550 -0.000 0.000 0.289 32 Y C 2.562 178.470 175.900 0.013 0.000 1.146 32 Y CA 1.407 59.579 58.100 0.119 0.000 1.182 32 Y CB -0.787 37.706 38.460 0.056 0.000 0.983 32 Y HN 0.043 nan 8.280 nan 0.000 0.524 33 E N 0.930 121.231 120.200 0.169 0.000 2.077 33 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 33 E C 2.160 178.750 176.600 -0.017 0.000 0.989 33 E CA 1.201 57.617 56.400 0.027 0.000 0.800 33 E CB -0.069 29.655 29.700 0.040 0.000 0.746 33 E HN 0.452 nan 8.360 nan 0.000 0.452 34 R N 0.107 120.635 120.500 0.048 0.000 2.083 34 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 34 R C 2.500 178.663 176.300 -0.229 0.000 1.137 34 R CA 1.407 57.481 56.100 -0.043 0.000 0.951 34 R CB -0.458 29.903 30.300 0.102 0.000 0.851 34 R HN 0.150 nan 8.270 nan 0.000 0.434 35 A N 1.380 124.152 122.820 -0.080 0.000 1.902 35 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 35 A C 2.112 179.632 177.584 -0.106 0.000 1.181 35 A CA 1.225 53.236 52.037 -0.045 0.000 0.623 35 A CB -0.359 18.782 19.000 0.234 0.000 0.818 35 A HN 0.226 nan 8.150 nan 0.000 0.443 36 R N -1.075 119.312 120.500 -0.187 0.000 2.092 36 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 36 R C 2.230 178.345 176.300 -0.308 0.000 1.119 36 R CA 1.716 57.583 56.100 -0.387 0.000 0.970 36 R CB -0.750 29.100 30.300 -0.750 0.000 0.864 36 R HN 0.504 nan 8.270 nan 0.000 0.440 37 T N 1.125 115.527 114.554 -0.253 0.000 2.746 37 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 37 T C 1.553 176.102 174.700 -0.252 0.000 1.039 37 T CA 1.134 63.117 62.100 -0.194 0.000 1.142 37 T CB -0.047 68.731 68.868 -0.149 0.000 0.866 37 T HN 0.212 nan 8.240 nan 0.000 0.444 38 E N 0.792 120.744 120.200 -0.412 0.000 2.152 38 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 38 E C 2.057 178.260 176.600 -0.663 0.000 0.983 38 E CA 0.519 56.607 56.400 -0.521 0.000 0.818 38 E CB -0.365 28.787 29.700 -0.914 0.000 0.758 38 E HN 0.502 nan 8.360 nan 0.000 0.467 39 M N 0.325 119.457 119.600 -0.780 0.000 2.086 39 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 39 M C 2.105 178.283 176.300 -0.204 0.000 1.067 39 M CA 1.268 55.975 55.300 -0.988 0.000 1.116 39 M CB -0.018 32.332 32.600 -0.417 0.000 1.348 39 M HN 0.052 nan 8.290 nan 0.000 0.407 40 L N -0.424 120.782 121.223 -0.029 0.000 2.046 40 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 40 L C 2.757 179.761 176.870 0.223 0.000 1.077 40 L CA 1.363 56.358 54.840 0.259 0.000 0.747 40 L CB -0.782 41.387 42.059 0.184 0.000 0.896 40 L HN 0.389 nan 8.230 nan 0.000 0.432 41 R N -0.561 119.952 120.500 0.023 0.000 2.096 41 R HA -0.251 4.089 4.340 -0.000 0.000 0.235 41 R C 2.368 178.615 176.300 -0.088 0.000 1.127 41 R CA 1.725 57.819 56.100 -0.010 0.000 0.968 41 R CB -0.308 29.961 30.300 -0.052 0.000 0.861 41 R HN 0.370 nan 8.270 nan 0.000 0.440 42 H N -0.361 118.557 119.070 -0.253 0.000 2.457 42 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 42 H C 0.807 175.790 175.328 -0.575 0.000 1.092 42 H CA 1.777 57.609 56.048 -0.359 0.000 1.309 42 H CB -0.010 29.513 29.762 -0.398 0.000 1.382 42 H HN 0.309 nan 8.280 nan 0.000 0.535 43 H N -0.317 118.597 119.070 -0.260 0.000 2.537 43 H HA 0.107 4.663 4.556 -0.000 0.000 0.295 43 H C 0.121 175.121 175.328 -0.547 0.000 1.054 43 H CA 0.554 56.384 56.048 -0.364 0.000 1.156 43 H CB 0.071 29.833 29.762 0.000 0.000 1.468 43 H HN 0.574 nan 8.280 nan 0.000 0.551 44 H N -1.386 117.544 119.070 -0.234 0.000 3.211 44 H HA -0.175 4.381 4.556 -0.000 0.000 0.240 44 H C -0.436 174.724 175.328 -0.281 0.000 1.148 44 H CA 0.579 56.464 56.048 -0.272 0.000 1.160 44 H CB -2.191 27.364 29.762 -0.345 0.000 1.232 44 H HN 0.246 nan 8.280 nan 0.000 0.321 45 F N 2.412 122.441 119.950 0.133 0.000 2.560 45 F HA 0.232 4.759 4.527 -0.000 0.000 0.338 45 F C 1.162 177.029 175.800 0.112 0.000 1.201 45 F CA -0.055 58.032 58.000 0.145 0.000 1.291 45 F CB 0.190 39.311 39.000 0.202 0.000 1.627 45 F HN 0.033 nan 8.300 nan 0.000 0.588 46 S N -0.831 114.992 115.700 0.206 0.000 2.608 46 S HA 0.100 4.570 4.470 -0.000 0.000 0.261 46 S C 1.303 175.997 174.600 0.156 0.000 1.314 46 S CA -0.613 57.670 58.200 0.137 0.000 0.992 46 S CB 1.018 64.272 63.200 0.092 0.000 0.935 46 S HN 0.438 nan 8.310 nan 0.000 0.564 47 Q N 0.811 120.678 119.800 0.111 0.000 2.084 47 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 47 Q C 2.510 178.566 176.000 0.092 0.000 0.978 47 Q CA 2.325 58.191 55.803 0.104 0.000 0.844 47 Q CB -0.508 28.273 28.738 0.072 0.000 0.898 47 Q HN 0.950 nan 8.270 nan 0.000 0.426 48 Q N -1.466 118.380 119.800 0.077 0.000 2.224 48 Q HA -0.068 4.272 4.340 -0.000 0.000 0.203 48 Q C 1.836 177.882 176.000 0.077 0.000 0.970 48 Q CA 1.307 57.148 55.803 0.063 0.000 0.865 48 Q CB -0.295 28.472 28.738 0.049 0.000 0.922 48 Q HN 0.298 nan 8.270 nan 0.000 0.445 49 A N 1.628 124.513 122.820 0.108 0.000 1.898 49 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 49 A C 2.154 179.840 177.584 0.169 0.000 1.181 49 A CA 1.045 53.163 52.037 0.136 0.000 0.620 49 A CB -0.559 18.544 19.000 0.172 0.000 0.819 49 A HN 0.372 nan 8.150 nan 0.000 0.442 50 L N -1.757 119.576 121.223 0.183 0.000 2.056 50 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 50 L C 2.721 179.626 176.870 0.059 0.000 1.078 50 L CA 1.583 56.507 54.840 0.141 0.000 0.749 50 L CB -0.475 41.673 42.059 0.149 0.000 0.901 50 L HN 0.434 nan 8.230 nan 0.000 0.433 51 M N 0.508 120.139 119.600 0.053 0.000 2.149 51 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 51 M C 2.265 178.579 176.300 0.024 0.000 1.064 51 M CA 2.016 57.330 55.300 0.025 0.000 1.102 51 M CB -0.523 32.094 32.600 0.028 0.000 1.369 51 M HN 0.191 nan 8.290 nan 0.000 0.408 52 A N -0.682 122.163 122.820 0.041 0.000 1.978 52 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 52 A C 1.895 179.498 177.584 0.031 0.000 1.170 52 A CA 1.831 53.889 52.037 0.036 0.000 0.636 52 A CB -0.746 18.281 19.000 0.045 0.000 0.810 52 A HN 0.694 nan 8.150 nan 0.000 0.448 53 E N -1.313 118.910 120.200 0.038 0.000 2.444 53 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 53 E C -0.288 176.308 176.600 -0.007 0.000 1.041 53 E CA -0.512 55.903 56.400 0.026 0.000 0.883 53 E CB 0.246 29.976 29.700 0.049 0.000 1.024 53 E HN 0.226 nan 8.360 nan 0.000 0.470 54 R N 0.501 120.993 120.500 -0.013 0.000 3.209 54 R HA -0.136 4.204 4.340 -0.000 0.000 0.252 54 R C -0.933 175.322 176.300 -0.075 0.000 0.958 54 R CA 0.598 56.678 56.100 -0.034 0.000 0.651 54 R CB -2.451 27.833 30.300 -0.028 0.000 1.142 54 R HN 0.209 nan 8.270 nan 0.000 0.441 55 V N -2.404 117.448 119.914 -0.104 0.000 2.841 55 V HA 1.008 5.128 4.120 -0.000 0.000 0.310 55 V C -0.258 175.675 176.094 -0.268 0.000 1.090 55 V CA -0.438 61.728 62.300 -0.224 0.000 0.930 55 V CB 2.597 34.243 31.823 -0.295 0.000 1.014 55 V HN 0.462 nan 8.190 nan 0.000 0.425 56 A N 3.070 125.664 122.820 -0.376 0.000 2.515 56 A HA 0.984 5.304 4.320 -0.000 0.000 0.296 56 A C -1.622 175.674 177.584 -0.480 0.000 1.094 56 A CA -0.564 51.303 52.037 -0.283 0.000 0.718 56 A CB 1.854 20.783 19.000 -0.119 0.000 1.307 56 A HN 0.918 nan 8.150 nan 0.000 0.408 57 F N 0.350 120.302 119.950 0.003 0.000 2.529 57 F HA 0.572 5.099 4.527 0.000 0.000 0.320 57 F C 0.142 175.942 175.800 -0.001 0.000 1.118 57 F CA -0.569 57.434 58.000 0.005 0.000 0.915 57 F CB 2.490 41.498 39.000 0.013 0.000 1.161 57 F HN 0.532 nan 8.300 nan 0.000 0.445 58 V N 0.874 120.901 119.914 0.188 0.000 2.735 58 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 58 V C -0.704 175.446 176.094 0.094 0.000 1.061 58 V CA -1.072 61.290 62.300 0.103 0.000 0.913 58 V CB 1.333 33.190 31.823 0.056 0.000 1.005 58 V HN 0.433 nan 8.190 nan 0.000 0.428 59 V N 5.252 125.200 119.914 0.057 0.000 2.555 59 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 59 V C 1.120 177.235 176.094 0.035 0.000 1.044 59 V CA -0.137 62.186 62.300 0.039 0.000 1.026 59 V CB 0.874 32.706 31.823 0.014 0.000 0.981 59 V HN 0.960 nan 8.190 nan 0.000 0.480 60 R N 2.745 123.266 120.500 0.035 0.000 2.419 60 R HA 0.307 4.647 4.340 -0.000 0.000 0.235 60 R C 0.312 176.622 176.300 0.016 0.000 0.899 60 R CA 0.019 56.135 56.100 0.026 0.000 1.048 60 R CB 0.577 30.895 30.300 0.030 0.000 1.182 60 R HN 0.684 nan 8.270 nan 0.000 0.544 61 K N 0.412 120.819 120.400 0.012 0.000 2.561 61 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 61 K C -1.762 174.832 176.600 -0.010 0.000 0.942 61 K CA -0.352 55.937 56.287 0.002 0.000 0.818 61 K CB 1.846 34.346 32.500 -0.000 0.000 1.306 61 K HN -0.084 nan 8.250 nan 0.000 0.435 62 M N 3.165 122.754 119.600 -0.017 0.000 2.238 62 M HA 0.356 4.836 4.480 -0.000 0.000 0.278 62 M C -1.753 174.520 176.300 -0.045 0.000 1.040 62 M CA -0.174 55.101 55.300 -0.041 0.000 0.969 62 M CB 2.484 35.061 32.600 -0.038 0.000 1.694 62 M HN 0.613 nan 8.290 nan 0.000 0.472 63 T N 3.881 118.389 114.554 -0.077 0.000 2.792 63 T HA 0.693 5.043 4.350 -0.000 0.000 0.280 63 T C -1.120 173.489 174.700 -0.152 0.000 0.990 63 T CA -0.493 61.559 62.100 -0.080 0.000 0.960 63 T CB 1.556 70.385 68.868 -0.065 0.000 0.939 63 T HN 0.456 nan 8.240 nan 0.000 0.439 64 V N 3.558 123.370 119.914 -0.170 0.000 2.588 64 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 64 V C -0.302 175.521 176.094 -0.452 0.000 1.042 64 V CA -0.925 61.159 62.300 -0.360 0.000 0.877 64 V CB 2.042 33.607 31.823 -0.429 0.000 0.996 64 V HN 0.794 nan 8.190 nan 0.000 0.425 65 E N 3.454 123.318 120.200 -0.559 0.000 2.158 65 E HA 0.428 4.778 4.350 -0.000 0.000 0.271 65 E C -1.709 174.285 176.600 -1.011 0.000 0.911 65 E CA -0.467 55.583 56.400 -0.583 0.000 0.767 65 E CB 2.234 31.685 29.700 -0.415 0.000 1.120 65 E HN 0.619 nan 8.360 nan 0.000 0.405 66 Y N 1.945 121.898 120.300 -0.579 0.000 2.335 66 Y HA 0.158 4.708 4.550 -0.000 0.000 0.339 66 Y C 0.305 175.922 175.900 -0.471 0.000 0.987 66 Y CA -0.407 57.382 58.100 -0.518 0.000 1.140 66 Y CB 0.608 38.913 38.460 -0.259 0.000 1.173 66 Y HN 0.528 nan 8.280 nan 0.000 0.486 67 Y N 1.119 121.452 120.300 0.055 0.000 2.539 67 Y HA 0.598 5.148 4.550 -0.000 0.000 0.284 67 Y C 0.873 176.797 175.900 0.039 0.000 1.134 67 Y CA -0.217 57.903 58.100 0.034 0.000 1.251 67 Y CB 0.256 38.718 38.460 0.002 0.000 1.260 67 Y HN 0.512 nan 8.280 nan 0.000 0.528 68 A N 0.719 123.646 122.820 0.178 0.000 2.572 68 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 68 A C -2.932 174.723 177.584 0.118 0.000 1.072 68 A CA -1.580 50.534 52.037 0.128 0.000 0.691 68 A CB 1.207 20.276 19.000 0.115 0.000 1.291 68 A HN -0.112 nan 8.150 nan 0.000 0.404 69 P HA 0.591 nan 4.420 nan 0.000 0.282 69 P C -0.489 176.924 177.300 0.188 0.000 1.259 69 P CA -0.138 63.075 63.100 0.187 0.000 0.826 69 P CB 1.847 33.635 31.700 0.147 0.000 1.064 70 A N 2.626 125.609 122.820 0.271 0.000 2.320 70 A HA 0.713 5.033 4.320 -0.000 0.000 0.334 70 A C 0.091 177.743 177.584 0.113 0.000 1.147 70 A CA -0.731 51.422 52.037 0.193 0.000 0.820 70 A CB 1.041 20.211 19.000 0.283 0.000 1.218 70 A HN 0.527 nan 8.150 nan 0.000 0.482 71 R N -0.190 120.338 120.500 0.046 0.000 2.930 71 R HA 0.520 4.860 4.340 -0.000 0.000 0.257 71 R C -0.938 175.330 176.300 -0.054 0.000 1.107 71 R CA -1.120 54.982 56.100 0.004 0.000 0.999 71 R CB 1.017 31.317 30.300 -0.000 0.000 1.209 71 R HN 0.617 nan 8.270 nan 0.000 0.486 72 L N 2.124 123.289 121.223 -0.097 0.000 2.615 72 L HA -0.081 4.259 4.340 -0.000 0.000 0.284 72 L C 0.033 176.786 176.870 -0.195 0.000 1.237 72 L CA 1.518 56.240 54.840 -0.196 0.000 0.905 72 L CB -0.235 41.643 42.059 -0.301 0.000 1.149 72 L HN 0.787 nan 8.230 nan 0.000 0.499 73 D N 0.881 121.131 120.400 -0.250 0.000 3.028 73 D HA -0.211 4.429 4.640 -0.000 0.000 0.207 73 D C -0.352 175.826 176.300 -0.203 0.000 1.100 73 D CA 1.348 55.199 54.000 -0.250 0.000 0.995 73 D CB -0.825 39.864 40.800 -0.186 0.000 1.108 73 D HN 0.777 nan 8.370 nan 0.000 0.421 74 D N -0.068 120.232 120.400 -0.165 0.000 2.399 74 D HA 0.297 4.937 4.640 -0.000 0.000 0.241 74 D C 0.508 176.704 176.300 -0.173 0.000 1.133 74 D CA 0.022 53.947 54.000 -0.126 0.000 0.890 74 D CB 0.611 41.371 40.800 -0.066 0.000 1.201 74 D HN 0.141 nan 8.370 nan 0.000 0.432 75 M N 3.355 122.863 119.600 -0.154 0.000 2.088 75 M HA 0.326 4.806 4.480 -0.000 0.000 0.346 75 M C -1.559 174.647 176.300 -0.156 0.000 1.111 75 M CA -0.264 54.924 55.300 -0.186 0.000 1.017 75 M CB 0.371 32.869 32.600 -0.169 0.000 1.568 75 M HN 0.224 nan 8.290 nan 0.000 0.445 76 L N 2.581 123.692 121.223 -0.186 0.000 2.365 76 L HA 0.675 5.015 4.340 -0.000 0.000 0.267 76 L C -0.254 176.521 176.870 -0.159 0.000 1.033 76 L CA -0.832 53.926 54.840 -0.136 0.000 0.802 76 L CB 1.634 43.626 42.059 -0.111 0.000 1.267 76 L HN 0.626 nan 8.230 nan 0.000 0.457 77 E N 1.373 121.514 120.200 -0.098 0.000 2.241 77 E HA 0.386 4.736 4.350 -0.000 0.000 0.263 77 E C -1.477 175.112 176.600 -0.017 0.000 0.882 77 E CA -0.691 55.655 56.400 -0.090 0.000 0.769 77 E CB 1.512 31.164 29.700 -0.080 0.000 1.185 77 E HN 0.312 nan 8.360 nan 0.000 0.415 78 I N 3.584 124.172 120.570 0.030 0.000 2.353 78 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 78 I C -0.023 176.186 176.117 0.153 0.000 0.992 78 I CA -0.463 60.911 61.300 0.124 0.000 1.268 78 I CB 1.132 39.260 38.000 0.212 0.000 1.387 78 I HN 0.630 nan 8.210 nan 0.000 0.478 79 Q N 4.576 124.478 119.800 0.171 0.000 2.322 79 Q HA 0.605 4.945 4.340 -0.000 0.000 0.265 79 Q C -0.783 175.344 176.000 0.211 0.000 0.985 79 Q CA -0.573 55.321 55.803 0.152 0.000 0.849 79 Q CB 2.447 31.246 28.738 0.102 0.000 1.274 79 Q HN 0.568 nan 8.270 nan 0.000 0.449 80 T N 1.686 116.388 114.554 0.246 0.000 2.893 80 T HA 0.532 4.881 4.350 -0.000 0.000 0.293 80 T C -1.175 173.664 174.700 0.231 0.000 1.027 80 T CA -0.750 61.508 62.100 0.264 0.000 0.988 80 T CB 1.965 71.027 68.868 0.323 0.000 1.043 80 T HN 0.581 nan 8.240 nan 0.000 0.461 81 E N 1.869 122.171 120.200 0.171 0.000 2.352 81 E HA 0.437 4.787 4.350 -0.000 0.000 0.280 81 E C -1.384 175.173 176.600 -0.071 0.000 0.930 81 E CA -0.670 55.771 56.400 0.068 0.000 0.765 81 E CB 1.705 31.436 29.700 0.050 0.000 1.219 81 E HN 0.541 nan 8.360 nan 0.000 0.434 82 I N 3.925 124.342 120.570 -0.255 0.000 2.301 82 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 82 I C 1.192 177.135 176.117 -0.290 0.000 1.046 82 I CA -0.003 60.983 61.300 -0.524 0.000 1.282 82 I CB 1.144 38.673 38.000 -0.786 0.000 1.409 82 I HN 0.647 nan 8.210 nan 0.000 0.484 83 T N 0.204 114.616 114.554 -0.237 0.000 3.060 83 T HA 0.124 4.474 4.350 -0.000 0.000 0.249 83 T C 0.536 175.156 174.700 -0.133 0.000 1.079 83 T CA -0.279 61.738 62.100 -0.138 0.000 1.013 83 T CB 0.278 69.093 68.868 -0.088 0.000 0.975 83 T HN 0.451 nan 8.240 nan 0.000 0.518 84 S N 0.123 115.713 115.700 -0.185 0.000 2.535 84 S HA 0.666 5.136 4.470 -0.000 0.000 0.272 84 S C -1.649 172.846 174.600 -0.175 0.000 1.149 84 S CA -0.901 57.214 58.200 -0.142 0.000 0.888 84 S CB 1.742 64.879 63.200 -0.105 0.000 1.110 84 S HN 0.460 nan 8.310 nan 0.000 0.463 85 M N 4.144 123.671 119.600 -0.120 0.000 2.324 85 M HA 0.610 5.090 4.480 -0.000 0.000 0.288 85 M C -1.264 175.002 176.300 -0.057 0.000 1.097 85 M CA -0.351 54.885 55.300 -0.107 0.000 0.928 85 M CB 1.697 34.241 32.600 -0.094 0.000 1.648 85 M HN 0.834 nan 8.290 nan 0.000 0.460 86 R N 1.322 121.798 120.500 -0.040 0.000 3.045 86 R HA 0.577 4.917 4.340 -0.000 0.000 0.245 86 R C 0.996 177.293 176.300 -0.005 0.000 1.333 86 R CA -0.445 55.643 56.100 -0.020 0.000 1.036 86 R CB 0.664 30.954 30.300 -0.018 0.000 1.340 86 R HN 0.928 nan 8.270 nan 0.000 0.488 87 G N -0.331 108.469 108.800 -0.000 0.000 2.469 87 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 87 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 87 G C 1.029 175.938 174.900 0.015 0.000 1.136 87 G CA 1.889 46.993 45.100 0.006 0.000 0.759 87 G HN 0.615 nan 8.290 nan 0.000 0.562 88 T N -3.077 111.489 114.554 0.020 0.000 3.111 88 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 88 T C 0.465 175.204 174.700 0.065 0.000 0.983 88 T CA 0.593 62.713 62.100 0.034 0.000 0.900 88 T CB 0.367 69.247 68.868 0.019 0.000 1.132 88 T HN 0.579 nan 8.240 nan 0.000 0.531 89 S N 0.575 116.305 115.700 0.050 0.000 2.651 89 S HA 0.851 5.321 4.470 -0.000 0.000 0.279 89 S C -1.470 173.120 174.600 -0.016 0.000 1.148 89 S CA -1.005 57.227 58.200 0.053 0.000 0.837 89 S CB 1.710 64.928 63.200 0.030 0.000 1.138 89 S HN 0.292 nan 8.310 nan 0.000 0.478 90 L N 0.753 121.940 121.223 -0.060 0.000 2.409 90 L HA 0.735 5.074 4.340 -0.000 0.000 0.262 90 L C -1.365 175.377 176.870 -0.213 0.000 0.992 90 L CA -1.065 53.632 54.840 -0.239 0.000 0.817 90 L CB 2.350 44.133 42.059 -0.460 0.000 1.350 90 L HN 0.574 nan 8.230 nan 0.000 0.411 91 V N 2.023 121.758 119.914 -0.299 0.000 2.409 91 V HA 0.459 4.579 4.120 -0.000 0.000 0.291 91 V C -0.765 175.145 176.094 -0.306 0.000 1.020 91 V CA -0.359 61.833 62.300 -0.180 0.000 0.848 91 V CB 1.575 33.328 31.823 -0.117 0.000 0.990 91 V HN 0.376 nan 8.190 nan 0.000 0.430 92 F N 1.972 121.835 119.950 -0.145 0.000 2.436 92 F HA 0.547 5.074 4.527 -0.000 0.000 0.340 92 F C 0.764 176.488 175.800 -0.126 0.000 1.113 92 F CA -0.352 57.560 58.000 -0.147 0.000 1.022 92 F CB 2.035 40.941 39.000 -0.156 0.000 1.128 92 F HN 0.313 nan 8.300 nan 0.000 0.466 93 T N 3.914 118.509 114.554 0.068 0.000 2.770 93 T HA 0.447 4.797 4.350 -0.000 0.000 0.283 93 T C -0.528 174.199 174.700 0.046 0.000 0.988 93 T CA -0.679 61.430 62.100 0.015 0.000 0.957 93 T CB 0.850 69.716 68.868 -0.003 0.000 0.930 93 T HN 0.513 nan 8.240 nan 0.000 0.443 94 Q N 2.304 122.093 119.800 -0.018 0.000 2.451 94 Q HA 0.708 5.048 4.340 -0.000 0.000 0.281 94 Q C -0.656 175.413 176.000 0.115 0.000 1.099 94 Q CA -1.184 54.656 55.803 0.061 0.000 0.806 94 Q CB 2.880 31.623 28.738 0.009 0.000 1.419 94 Q HN 0.475 nan 8.270 nan 0.000 0.427 95 R N 0.811 121.478 120.500 0.279 0.000 2.707 95 R HA 0.628 4.968 4.340 -0.000 0.000 0.272 95 R C -1.144 175.309 176.300 0.255 0.000 1.011 95 R CA -0.753 55.503 56.100 0.261 0.000 0.893 95 R CB 1.758 32.145 30.300 0.145 0.000 1.233 95 R HN 0.524 nan 8.270 nan 0.000 0.464 96 I N 2.309 122.980 120.570 0.168 0.000 2.436 96 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 96 I C -0.185 175.967 176.117 0.059 0.000 1.010 96 I CA -1.093 60.249 61.300 0.069 0.000 1.098 96 I CB 2.117 40.106 38.000 -0.019 0.000 1.266 96 I HN 0.364 nan 8.210 nan 0.000 0.434 97 V N 2.596 122.535 119.914 0.041 0.000 2.960 97 V HA 0.680 4.800 4.120 -0.000 0.000 0.315 97 V C -0.616 175.486 176.094 0.013 0.000 1.087 97 V CA -0.696 61.623 62.300 0.031 0.000 0.982 97 V CB 1.830 33.665 31.823 0.020 0.000 1.039 97 V HN 0.836 nan 8.190 nan 0.000 0.437 98 N N 2.319 121.026 118.700 0.012 0.000 2.566 98 N HA 0.591 5.331 4.740 -0.000 0.000 0.299 98 N C 1.040 176.535 175.510 -0.024 0.000 1.277 98 N CA -0.160 52.888 53.050 -0.004 0.000 0.965 98 N CB 0.787 39.281 38.487 0.011 0.000 1.142 98 N HN 0.955 nan 8.380 nan 0.000 0.596 99 A N -0.740 122.058 122.820 -0.036 0.000 2.024 99 A HA -0.156 4.163 4.320 -0.000 0.000 0.220 99 A C 1.387 178.952 177.584 -0.032 0.000 1.164 99 A CA 1.337 53.348 52.037 -0.044 0.000 0.643 99 A CB -0.797 18.172 19.000 -0.051 0.000 0.806 99 A HN 0.789 nan 8.150 nan 0.000 0.451 100 E N -1.238 118.949 120.200 -0.021 0.000 2.465 100 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 100 E C 0.188 176.781 176.600 -0.012 0.000 1.053 100 E CA 0.071 56.461 56.400 -0.016 0.000 0.869 100 E CB 0.015 29.709 29.700 -0.010 0.000 0.977 100 E HN 0.563 nan 8.360 nan 0.000 0.483 101 N N 1.009 119.701 118.700 -0.012 0.000 2.776 101 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 101 N C -1.233 174.278 175.510 0.001 0.000 1.112 101 N CA 0.906 53.951 53.050 -0.008 0.000 0.733 101 N CB -1.509 36.971 38.487 -0.012 0.000 1.097 101 N HN -0.006 nan 8.380 nan 0.000 0.558 102 T N 1.148 115.707 114.554 0.008 0.000 2.832 102 T HA 0.317 4.667 4.350 -0.000 0.000 0.296 102 T C 0.382 175.103 174.700 0.035 0.000 0.968 102 T CA -0.513 61.597 62.100 0.017 0.000 1.107 102 T CB 0.969 69.852 68.868 0.024 0.000 0.916 102 T HN 0.269 nan 8.240 nan 0.000 0.517 103 L N 5.559 126.805 121.223 0.038 0.000 2.456 103 L HA 0.230 4.570 4.340 -0.000 0.000 0.277 103 L C 0.742 177.704 176.870 0.153 0.000 1.124 103 L CA 0.261 55.150 54.840 0.082 0.000 0.880 103 L CB -0.444 41.645 42.059 0.049 0.000 1.192 103 L HN 0.706 nan 8.230 nan 0.000 0.463 104 L N 3.891 125.186 121.223 0.119 0.000 2.127 104 L HA 0.166 4.505 4.340 -0.000 0.000 0.203 104 L C 0.217 177.094 176.870 0.011 0.000 1.080 104 L CA 0.483 55.370 54.840 0.078 0.000 0.768 104 L CB -0.349 41.719 42.059 0.015 0.000 0.924 104 L HN 0.882 nan 8.230 nan 0.000 0.444 105 N N -0.892 117.786 118.700 -0.037 0.000 3.185 105 N HA 0.328 5.068 4.740 -0.000 0.000 0.238 105 N C -1.455 174.030 175.510 -0.041 0.000 1.451 105 N CA -0.986 51.903 53.050 -0.268 0.000 0.888 105 N CB 1.174 39.317 38.487 -0.573 0.000 1.413 105 N HN 0.120 nan 8.380 nan 0.000 0.511 106 E N -0.588 119.527 120.200 -0.143 0.000 2.413 106 E HA 0.830 5.180 4.350 -0.000 0.000 0.277 106 E C -1.695 174.770 176.600 -0.224 0.000 0.958 106 E CA -1.523 54.864 56.400 -0.021 0.000 0.779 106 E CB 2.175 31.921 29.700 0.076 0.000 1.278 106 E HN 0.832 nan 8.360 nan 0.000 0.456 107 A N 1.091 123.711 122.820 -0.333 0.000 2.539 107 A HA 0.612 4.932 4.320 -0.000 0.000 0.296 107 A C -1.488 175.925 177.584 -0.286 0.000 1.073 107 A CA -0.705 51.067 52.037 -0.442 0.000 0.700 107 A CB 2.088 20.542 19.000 -0.910 0.000 1.296 107 A HN 0.704 nan 8.150 nan 0.000 0.405 108 E N 0.820 120.897 120.200 -0.204 0.000 2.191 108 E HA 0.595 4.945 4.350 -0.000 0.000 0.263 108 E C -1.765 174.775 176.600 -0.099 0.000 0.881 108 E CA -0.462 55.869 56.400 -0.114 0.000 0.757 108 E CB 1.676 31.331 29.700 -0.075 0.000 1.147 108 E HN 0.449 nan 8.360 nan 0.000 0.414 109 V N 5.255 125.141 119.914 -0.048 0.000 2.444 109 V HA 0.337 4.457 4.120 -0.000 0.000 0.294 109 V C -0.715 175.414 176.094 0.059 0.000 1.022 109 V CA -0.944 61.348 62.300 -0.014 0.000 0.850 109 V CB 1.328 33.123 31.823 -0.046 0.000 0.992 109 V HN 0.641 nan 8.190 nan 0.000 0.426 110 L N 7.742 128.985 121.223 0.033 0.000 2.264 110 L HA 0.763 5.103 4.340 -0.000 0.000 0.289 110 L C -0.204 176.708 176.870 0.070 0.000 1.044 110 L CA 0.006 54.871 54.840 0.043 0.000 0.807 110 L CB 1.450 43.519 42.059 0.016 0.000 1.192 110 L HN 0.609 nan 8.230 nan 0.000 0.425 111 V N 3.992 123.972 119.914 0.111 0.000 2.555 111 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 111 V C -0.525 175.673 176.094 0.172 0.000 1.038 111 V CA -0.642 61.746 62.300 0.146 0.000 0.887 111 V CB 1.618 33.550 31.823 0.183 0.000 0.991 111 V HN 0.486 nan 8.190 nan 0.000 0.434 112 V N 3.774 123.798 119.914 0.184 0.000 2.581 112 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 112 V C 0.324 176.533 176.094 0.192 0.000 1.041 112 V CA -0.490 61.907 62.300 0.161 0.000 0.907 112 V CB 1.695 33.564 31.823 0.077 0.000 0.994 112 V HN 1.233 nan 8.190 nan 0.000 0.442 113 C N 6.338 125.712 119.300 0.123 0.000 2.499 113 C HA 0.718 5.178 4.460 -0.000 0.000 0.386 113 C C 0.155 175.069 174.990 -0.126 0.000 1.293 113 C CA -0.059 58.882 59.018 -0.128 0.000 1.884 113 C CB -0.822 26.851 27.740 -0.111 0.000 2.509 113 C HN 0.872 nan 8.230 nan 0.000 0.566 114 V N 4.797 124.597 119.914 -0.190 0.000 3.130 114 V HA 0.651 4.770 4.120 -0.000 0.000 0.310 114 V C -0.620 175.393 176.094 -0.134 0.000 1.158 114 V CA -0.672 61.559 62.300 -0.115 0.000 1.029 114 V CB 1.969 33.753 31.823 -0.065 0.000 1.057 114 V HN 0.842 nan 8.190 nan 0.000 0.436 115 D N 1.226 121.574 120.400 -0.086 0.000 2.304 115 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 115 D C -2.161 174.101 176.300 -0.064 0.000 1.107 115 D CA -1.599 52.355 54.000 -0.077 0.000 0.885 115 D CB 1.906 42.675 40.800 -0.051 0.000 1.192 115 D HN 0.288 nan 8.370 nan 0.000 0.436 116 P HA -0.174 nan 4.420 nan 0.000 0.216 116 P C 1.749 179.033 177.300 -0.027 0.000 1.150 116 P CA 0.398 63.472 63.100 -0.043 0.000 0.843 116 P CB 0.104 31.782 31.700 -0.037 0.000 0.787 117 L N -1.127 120.081 121.223 -0.025 0.000 2.010 117 L HA -0.155 4.185 4.340 -0.000 0.000 0.219 117 L C 0.504 177.365 176.870 -0.015 0.000 1.077 117 L CA 2.171 57.001 54.840 -0.017 0.000 0.773 117 L CB -0.511 41.538 42.059 -0.017 0.000 0.892 117 L HN -0.135 nan 8.230 nan 0.000 0.436 118 K N -0.458 119.931 120.400 -0.018 0.000 2.889 118 K HA 0.172 4.492 4.320 -0.000 0.000 0.252 118 K C -0.309 176.282 176.600 -0.015 0.000 1.308 118 K CA -0.230 56.049 56.287 -0.014 0.000 0.952 118 K CB 0.695 33.189 32.500 -0.010 0.000 1.341 118 K HN 0.078 nan 8.250 nan 0.000 0.548 119 M N -0.779 118.811 119.600 -0.018 0.000 2.235 119 M HA -0.290 4.190 4.480 -0.000 0.000 0.196 119 M C 0.012 176.302 176.300 -0.017 0.000 0.326 119 M CA 1.162 56.452 55.300 -0.017 0.000 0.385 119 M CB -1.841 30.755 32.600 -0.006 0.000 1.178 119 M HN 0.145 nan 8.290 nan 0.000 0.920 120 K N 0.673 121.060 120.400 -0.022 0.000 2.156 120 K HA 0.527 4.847 4.320 -0.000 0.000 0.271 120 K C -2.147 174.437 176.600 -0.026 0.000 0.995 120 K CA -1.969 54.307 56.287 -0.019 0.000 0.890 120 K CB 0.925 33.415 32.500 -0.017 0.000 1.073 120 K HN -0.078 nan 8.250 nan 0.000 0.454 121 P HA -0.004 nan 4.420 nan 0.000 0.264 121 P C -1.106 176.178 177.300 -0.027 0.000 1.179 121 P CA 0.201 63.289 63.100 -0.019 0.000 0.763 121 P CB 0.423 32.118 31.700 -0.008 0.000 0.806 122 R N 1.287 121.767 120.500 -0.034 0.000 2.692 122 R HA 0.803 5.143 4.340 -0.000 0.000 0.269 122 R C -1.311 174.971 176.300 -0.030 0.000 1.030 122 R CA -1.247 54.831 56.100 -0.036 0.000 0.882 122 R CB 0.785 31.053 30.300 -0.053 0.000 1.250 122 R HN 0.318 nan 8.270 nan 0.000 0.465 123 A N 2.000 124.808 122.820 -0.021 0.000 2.445 123 A HA 0.387 4.707 4.320 -0.000 0.000 0.242 123 A C -0.204 177.373 177.584 -0.012 0.000 1.075 123 A CA -0.421 51.611 52.037 -0.009 0.000 0.777 123 A CB 0.100 19.097 19.000 -0.005 0.000 1.013 123 A HN 0.475 nan 8.150 nan 0.000 0.493 124 L N 2.443 123.674 121.223 0.012 0.000 2.485 124 L HA 0.225 4.565 4.340 -0.000 0.000 0.275 124 L C -1.798 175.080 176.870 0.013 0.000 1.207 124 L CA -0.915 53.943 54.840 0.030 0.000 0.855 124 L CB -0.591 41.507 42.059 0.064 0.000 1.114 124 L HN 0.462 nan 8.230 nan 0.000 0.485 125 P HA 0.088 nan 4.420 nan 0.000 0.269 125 P C 0.245 177.562 177.300 0.029 0.000 1.209 125 P CA -0.224 62.885 63.100 0.015 0.000 0.776 125 P CB 0.482 32.196 31.700 0.023 0.000 0.876 126 K N 0.929 121.349 120.400 0.033 0.000 2.209 126 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 126 K C 1.950 178.582 176.600 0.054 0.000 1.048 126 K CA 1.851 58.159 56.287 0.035 0.000 0.940 126 K CB -0.305 32.212 32.500 0.028 0.000 0.729 126 K HN 0.568 nan 8.250 nan 0.000 0.451 127 S N 1.139 116.894 115.700 0.092 0.000 2.368 127 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 127 S C 2.013 176.731 174.600 0.197 0.000 1.029 127 S CA 0.860 59.165 58.200 0.176 0.000 0.988 127 S CB -0.453 62.925 63.200 0.296 0.000 0.838 127 S HN 0.197 nan 8.310 nan 0.000 0.462 128 I N 1.398 121.985 120.570 0.028 0.000 2.315 128 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 128 I C 2.395 178.504 176.117 -0.013 0.000 1.117 128 I CA 0.827 62.029 61.300 -0.164 0.000 1.404 128 I CB -0.357 37.517 38.000 -0.209 0.000 1.071 128 I HN 0.209 nan 8.210 nan 0.000 0.419 129 V N 1.031 120.956 119.914 0.019 0.000 2.490 129 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 129 V C 2.619 178.723 176.094 0.016 0.000 1.061 129 V CA 1.932 64.248 62.300 0.027 0.000 1.064 129 V CB -0.926 30.910 31.823 0.022 0.000 0.670 129 V HN 0.486 nan 8.190 nan 0.000 0.461 130 A N -0.035 122.793 122.820 0.013 0.000 1.930 130 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 130 A C 2.201 179.761 177.584 -0.040 0.000 1.176 130 A CA 1.640 53.677 52.037 0.001 0.000 0.632 130 A CB -0.343 18.666 19.000 0.015 0.000 0.819 130 A HN 0.530 nan 8.150 nan 0.000 0.445 131 E N -0.109 120.033 120.200 -0.097 0.000 2.028 131 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 131 E C 0.521 176.880 176.600 -0.403 0.000 0.984 131 E CA 1.123 57.348 56.400 -0.292 0.000 0.800 131 E CB -0.399 29.053 29.700 -0.412 0.000 0.758 131 E HN 0.567 nan 8.360 nan 0.000 0.448 132 F N 1.775 121.694 119.950 -0.053 0.000 2.974 132 F HA 0.220 4.747 4.527 -0.000 0.000 0.292 132 F C 0.597 176.350 175.800 -0.078 0.000 1.209 132 F CA -0.778 57.154 58.000 -0.113 0.000 1.366 132 F CB -0.077 38.808 39.000 -0.190 0.000 1.033 132 F HN -0.084 nan 8.300 nan 0.000 0.516 133 K N 0.000 120.434 120.400 0.056 0.000 2.780 133 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 133 K CA 0.000 56.308 56.287 0.035 0.000 0.838 133 K CB 0.000 32.509 32.500 0.015 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543