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 1nca_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPKF MSTSVGDRVT ITcKASQDVS TAVVWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHIGVPD RFAGSGSGTD YTLTISSVQA EDLALYYcQQ HYSPPWTFGG 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 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 2 I N 1.083 121.662 120.570 0.015 0.000 2.441 2 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 2 I C 0.125 176.258 176.117 0.027 0.000 1.049 2 I CA -0.316 61.001 61.300 0.028 0.000 1.381 2 I CB 1.095 39.121 38.000 0.042 0.000 1.409 2 I HN 0.062 nan 8.210 nan 0.000 0.523 3 V N 7.164 127.096 119.914 0.031 0.000 2.384 3 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 3 V C 0.046 176.167 176.094 0.045 0.000 1.020 3 V CA -0.683 61.641 62.300 0.039 0.000 0.850 3 V CB 1.386 33.231 31.823 0.036 0.000 0.987 3 V HN 0.524 nan 8.190 nan 0.000 0.436 4 M N 4.287 123.918 119.600 0.052 0.000 2.209 4 M HA 0.496 4.975 4.480 -0.000 0.000 0.355 4 M C -0.030 176.314 176.300 0.073 0.000 1.171 4 M CA -0.243 55.088 55.300 0.052 0.000 1.069 4 M CB 1.125 33.746 32.600 0.035 0.000 1.622 4 M HN 0.639 nan 8.290 nan 0.000 0.459 5 T N 2.198 116.799 114.554 0.078 0.000 2.840 5 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 5 T C -0.393 174.369 174.700 0.103 0.000 0.991 5 T CA -0.844 61.308 62.100 0.086 0.000 0.964 5 T CB 1.786 70.698 68.868 0.072 0.000 0.954 5 T HN 0.530 nan 8.240 nan 0.000 0.438 6 Q N 1.891 121.760 119.800 0.114 0.000 2.331 6 Q HA 0.686 5.026 4.340 -0.000 0.000 0.267 6 Q C -0.903 175.166 176.000 0.115 0.000 1.006 6 Q CA -0.745 55.139 55.803 0.136 0.000 0.818 6 Q CB 1.826 30.659 28.738 0.158 0.000 1.276 6 Q HN 0.938 nan 8.270 nan 0.000 0.450 7 S N 1.740 117.507 115.700 0.111 0.000 2.584 7 S HA 0.509 4.979 4.470 -0.000 0.000 0.280 7 S C -2.758 171.893 174.600 0.085 0.000 1.162 7 S CA -1.224 57.031 58.200 0.092 0.000 0.951 7 S CB 0.920 64.166 63.200 0.077 0.000 1.108 7 S HN 0.349 nan 8.310 nan 0.000 0.464 8 P HA 0.325 nan 4.420 nan 0.000 0.272 8 P C 0.387 177.751 177.300 0.106 0.000 1.248 8 P CA -0.549 62.605 63.100 0.091 0.000 0.799 8 P CB 0.493 32.244 31.700 0.085 0.000 0.997 9 K N -0.309 120.170 120.400 0.130 0.000 2.391 9 K HA 0.165 4.485 4.320 -0.000 0.000 0.197 9 K C -0.430 176.292 176.600 0.203 0.000 1.087 9 K CA -0.122 56.250 56.287 0.142 0.000 1.012 9 K CB 0.268 32.843 32.500 0.124 0.000 0.925 9 K HN 0.365 nan 8.250 nan 0.000 0.547 10 F N 1.434 121.411 119.950 0.045 0.000 2.569 10 F HA 0.551 5.078 4.527 -0.000 0.000 0.312 10 F C -1.471 174.359 175.800 0.050 0.000 1.109 10 F CA -0.782 57.247 58.000 0.048 0.000 0.919 10 F CB 1.819 40.840 39.000 0.035 0.000 1.211 10 F HN -0.190 nan 8.300 nan 0.000 0.446 11 M N 4.322 123.489 119.600 -0.722 0.000 2.531 11 M HA 0.537 5.017 4.480 -0.000 0.000 0.286 11 M C -1.431 174.482 176.300 -0.645 0.000 1.232 11 M CA -0.606 54.345 55.300 -0.581 0.000 0.877 11 M CB 2.879 35.336 32.600 -0.239 0.000 1.726 11 M HN 0.760 nan 8.290 nan 0.000 0.463 12 S N 0.653 116.112 115.700 -0.401 0.000 2.546 12 S HA 0.904 5.374 4.470 -0.000 0.000 0.274 12 S C -0.955 173.574 174.600 -0.119 0.000 1.121 12 S CA -0.668 57.391 58.200 -0.235 0.000 0.887 12 S CB 2.453 65.570 63.200 -0.138 0.000 1.094 12 S HN 0.672 nan 8.310 nan 0.000 0.474 13 T N 1.406 115.910 114.554 -0.083 0.000 2.840 13 T HA 0.640 4.990 4.350 -0.000 0.000 0.317 13 T C -0.570 174.095 174.700 -0.058 0.000 1.401 13 T CA -0.608 61.450 62.100 -0.070 0.000 1.028 13 T CB 1.869 70.680 68.868 -0.095 0.000 1.317 13 T HN 0.745 nan 8.240 nan 0.000 0.495 14 S N 0.369 116.036 115.700 -0.054 0.000 2.713 14 S HA 0.606 5.076 4.470 -0.000 0.000 0.277 14 S C 0.155 174.715 174.600 -0.067 0.000 1.168 14 S CA -0.821 57.343 58.200 -0.060 0.000 0.994 14 S CB 0.834 64.003 63.200 -0.052 0.000 1.054 14 S HN 0.556 nan 8.310 nan 0.000 0.555 15 V N 1.610 121.483 119.914 -0.069 0.000 2.599 15 V HA 0.413 4.533 4.120 -0.000 0.000 0.300 15 V C 1.463 177.519 176.094 -0.063 0.000 1.034 15 V CA 1.748 64.009 62.300 -0.066 0.000 1.115 15 V CB -0.090 31.696 31.823 -0.062 0.000 0.934 15 V HN 1.279 nan 8.190 nan 0.000 0.485 16 G N 3.686 112.443 108.800 -0.070 0.000 2.317 16 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.227 16 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.227 16 G C 0.066 174.919 174.900 -0.078 0.000 1.042 16 G CA 0.136 45.195 45.100 -0.069 0.000 0.623 16 G HN 0.665 nan 8.290 nan 0.000 0.509 17 D N 0.541 120.894 120.400 -0.080 0.000 2.506 17 D HA 0.547 5.187 4.640 -0.000 0.000 0.272 17 D C 0.602 176.835 176.300 -0.111 0.000 1.214 17 D CA -0.491 53.459 54.000 -0.084 0.000 1.067 17 D CB 0.802 41.560 40.800 -0.071 0.000 1.117 17 D HN 0.335 nan 8.370 nan 0.000 0.578 18 R N -0.346 120.088 120.500 -0.110 0.000 2.500 18 R HA 0.608 4.948 4.340 -0.000 0.000 0.277 18 R C -0.564 175.657 176.300 -0.132 0.000 1.026 18 R CA -0.739 55.281 56.100 -0.134 0.000 1.058 18 R CB 1.719 31.948 30.300 -0.118 0.000 1.078 18 R HN 0.183 nan 8.270 nan 0.000 0.509 19 V N 0.493 120.308 119.914 -0.165 0.000 3.087 19 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 19 V C -1.477 174.500 176.094 -0.195 0.000 1.187 19 V CA -0.304 61.898 62.300 -0.163 0.000 0.999 19 V CB 2.592 34.309 31.823 -0.177 0.000 1.049 19 V HN 0.846 nan 8.190 nan 0.000 0.431 20 T N 5.681 120.135 114.554 -0.167 0.000 3.031 20 T HA 0.613 4.963 4.350 -0.000 0.000 0.305 20 T C -1.161 173.457 174.700 -0.137 0.000 0.985 20 T CA -0.250 61.749 62.100 -0.169 0.000 1.008 20 T CB 0.712 69.509 68.868 -0.119 0.000 1.005 20 T HN 0.527 nan 8.240 nan 0.000 0.444 21 I N 4.353 124.813 120.570 -0.183 0.000 2.428 21 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 21 I C 0.862 177.009 176.117 0.051 0.000 1.019 21 I CA 0.124 61.377 61.300 -0.079 0.000 1.351 21 I CB 1.887 39.799 38.000 -0.147 0.000 1.412 21 I HN 0.615 nan 8.210 nan 0.000 0.513 22 T N 4.774 119.413 114.554 0.143 0.000 2.824 22 T HA 0.476 4.826 4.350 -0.000 0.000 0.280 22 T C -0.807 174.080 174.700 0.311 0.000 0.995 22 T CA -0.467 61.754 62.100 0.201 0.000 1.009 22 T CB 1.150 70.091 68.868 0.120 0.000 0.955 22 T HN 0.723 nan 8.240 nan 0.000 0.452 23 c N 3.874 122.699 118.600 0.376 0.000 2.626 23 c HA 0.911 5.481 4.570 -0.000 0.000 0.310 23 c C -1.365 172.863 174.090 0.230 0.000 1.191 23 c CA -0.760 55.735 56.329 0.277 0.000 1.517 23 c CB 0.929 43.538 42.510 0.165 0.000 2.102 23 c HN 1.025 nan 8.230 nan 0.000 0.479 24 K N 3.802 124.299 120.400 0.161 0.000 2.501 24 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 24 K C -0.970 175.702 176.600 0.120 0.000 0.934 24 K CA 0.021 56.396 56.287 0.146 0.000 0.797 24 K CB 1.660 34.218 32.500 0.097 0.000 1.270 24 K HN 1.198 nan 8.250 nan 0.000 0.431 25 A N 1.485 124.385 122.820 0.133 0.000 2.311 25 A HA 0.478 4.797 4.320 -0.000 0.000 0.334 25 A C 0.557 178.178 177.584 0.061 0.000 1.139 25 A CA -0.170 51.920 52.037 0.089 0.000 0.830 25 A CB 0.973 20.030 19.000 0.095 0.000 1.234 25 A HN 1.006 nan 8.150 nan 0.000 0.483 26 S N -0.314 115.412 115.700 0.044 0.000 2.515 26 S HA 0.077 4.546 4.470 -0.000 0.000 0.231 26 S C 0.536 175.149 174.600 0.022 0.000 0.987 26 S CA 0.879 59.098 58.200 0.032 0.000 0.936 26 S CB -0.549 62.667 63.200 0.028 0.000 0.766 26 S HN 0.928 nan 8.310 nan 0.000 0.528 27 Q N -0.602 119.208 119.800 0.016 0.000 2.685 27 Q HA 0.412 4.752 4.340 -0.000 0.000 0.301 27 Q C -2.049 173.935 176.000 -0.026 0.000 0.924 27 Q CA -1.064 54.737 55.803 -0.003 0.000 0.755 27 Q CB 0.311 29.047 28.738 -0.003 0.000 1.470 27 Q HN -0.029 nan 8.270 nan 0.000 0.434 28 D N 0.695 121.060 120.400 -0.058 0.000 2.382 28 D HA 0.069 4.709 4.640 -0.000 0.000 0.259 28 D C -0.136 176.018 176.300 -0.243 0.000 1.224 28 D CA 0.218 54.163 54.000 -0.092 0.000 0.894 28 D CB 1.629 42.374 40.800 -0.092 0.000 1.127 28 D HN 0.410 nan 8.370 nan 0.000 0.487 29 V N 2.975 122.791 119.914 -0.162 0.000 3.621 29 V HA -0.021 4.099 4.120 -0.000 0.000 0.285 29 V C 1.137 177.052 176.094 -0.298 0.000 1.346 29 V CA 0.515 62.642 62.300 -0.289 0.000 1.104 29 V CB -0.556 31.210 31.823 -0.095 0.000 0.913 29 V HN 0.855 nan 8.190 nan 0.000 0.432 30 S N 0.433 116.054 115.700 -0.132 0.000 3.641 30 S HA -0.251 4.219 4.470 -0.000 0.000 0.346 30 S C 0.812 175.542 174.600 0.218 0.000 1.074 30 S CA 0.904 59.102 58.200 -0.004 0.000 1.026 30 S CB -1.229 61.880 63.200 -0.152 0.000 0.908 30 S HN 0.932 nan 8.310 nan 0.000 0.479 31 T N -1.863 112.824 114.554 0.220 0.000 5.334 31 T HA -0.262 4.088 4.350 -0.000 0.000 0.288 31 T C 0.161 174.878 174.700 0.029 0.000 1.733 31 T CA 1.263 63.538 62.100 0.291 0.000 2.925 31 T CB -1.668 67.469 68.868 0.450 0.000 1.649 31 T HN 1.675 nan 8.240 nan 0.000 1.007 32 A N 1.096 123.682 122.820 -0.390 0.000 3.078 32 A HA 0.598 4.917 4.320 -0.000 0.000 0.279 32 A C 0.249 177.479 177.584 -0.589 0.000 1.594 32 A CA -0.201 51.197 52.037 -1.066 0.000 1.301 32 A CB 0.258 18.615 19.000 -1.072 0.000 1.162 32 A HN 0.424 nan 8.150 nan 0.000 0.585 33 V N 2.099 121.782 119.914 -0.384 0.000 2.540 33 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 33 V C -0.222 175.738 176.094 -0.225 0.000 1.035 33 V CA -0.446 61.618 62.300 -0.393 0.000 0.873 33 V CB 1.969 33.336 31.823 -0.761 0.000 0.992 33 V HN 0.426 nan 8.190 nan 0.000 0.428 34 V N 3.320 123.042 119.914 -0.320 0.000 2.769 34 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 34 V C -1.174 174.678 176.094 -0.403 0.000 1.058 34 V CA -0.798 61.291 62.300 -0.352 0.000 0.952 34 V CB 2.157 33.664 31.823 -0.526 0.000 1.019 34 V HN 0.911 nan 8.190 nan 0.000 0.445 35 W N 2.314 123.473 121.300 -0.234 0.000 2.538 35 W HA 0.694 5.354 4.660 -0.000 0.000 0.322 35 W C -0.870 175.547 176.519 -0.170 0.000 1.028 35 W CA -0.306 57.004 57.345 -0.059 0.000 1.228 35 W CB 1.301 30.785 29.460 0.040 0.000 1.356 35 W HN 0.453 nan 8.180 nan 0.000 0.452 36 Y N 1.169 121.689 120.300 0.366 0.000 2.534 36 Y HA 0.460 5.010 4.550 -0.000 0.000 0.329 36 Y C 0.193 176.265 175.900 0.287 0.000 1.154 36 Y CA -1.277 56.977 58.100 0.255 0.000 1.192 36 Y CB 1.534 40.127 38.460 0.221 0.000 1.275 36 Y HN 0.285 nan 8.280 nan 0.000 0.491 37 Q N 1.979 121.949 119.800 0.283 0.000 2.337 37 Q HA 0.351 4.690 4.340 -0.000 0.000 0.270 37 Q C -1.715 174.296 176.000 0.018 0.000 1.043 37 Q CA -0.898 54.898 55.803 -0.012 0.000 0.794 37 Q CB 2.014 30.713 28.738 -0.066 0.000 1.281 37 Q HN 0.830 nan 8.270 nan 0.000 0.446 38 Q N 3.694 123.467 119.800 -0.046 0.000 2.347 38 Q HA 0.323 4.663 4.340 -0.000 0.000 0.265 38 Q C -1.447 174.521 176.000 -0.054 0.000 1.024 38 Q CA -0.572 55.244 55.803 0.023 0.000 0.731 38 Q CB 1.417 30.250 28.738 0.159 0.000 1.245 38 Q HN 0.481 nan 8.270 nan 0.000 0.472 39 K N 4.430 124.806 120.400 -0.041 0.000 2.350 39 K HA 0.206 4.525 4.320 -0.000 0.000 0.279 39 K C -2.288 174.305 176.600 -0.010 0.000 1.027 39 K CA -1.439 54.828 56.287 -0.034 0.000 0.969 39 K CB 0.660 33.152 32.500 -0.013 0.000 0.954 39 K HN 0.392 nan 8.250 nan 0.000 0.474 40 P HA 0.009 nan 4.420 nan 0.000 0.262 40 P C 0.076 177.383 177.300 0.012 0.000 1.199 40 P CA 0.485 63.592 63.100 0.011 0.000 0.763 40 P CB 0.549 32.260 31.700 0.018 0.000 0.790 41 G N 2.151 110.960 108.800 0.015 0.000 2.149 41 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.235 41 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.235 41 G C -0.134 174.770 174.900 0.005 0.000 1.018 41 G CA -0.204 44.903 45.100 0.012 0.000 0.728 41 G HN 0.625 nan 8.290 nan 0.000 0.508 42 Q N -0.877 118.925 119.800 0.004 0.000 2.683 42 Q HA 0.675 5.015 4.340 -0.000 0.000 0.302 42 Q C -0.008 175.989 176.000 -0.004 0.000 1.042 42 Q CA -0.407 55.397 55.803 0.000 0.000 0.773 42 Q CB 1.584 30.324 28.738 0.003 0.000 1.508 42 Q HN 0.463 nan 8.270 nan 0.000 0.459 43 S N 0.526 116.222 115.700 -0.006 0.000 2.610 43 S HA 0.485 4.955 4.470 -0.000 0.000 0.273 43 S C -2.470 172.130 174.600 -0.000 0.000 1.274 43 S CA -1.213 56.977 58.200 -0.017 0.000 1.023 43 S CB 0.402 63.591 63.200 -0.018 0.000 0.962 43 S HN 0.270 nan 8.310 nan 0.000 0.523 44 P HA 0.166 nan 4.420 nan 0.000 0.266 44 P C -0.593 176.770 177.300 0.105 0.000 1.193 44 P CA -0.061 63.070 63.100 0.052 0.000 0.770 44 P CB 0.389 32.054 31.700 -0.058 0.000 0.836 45 K N 2.414 122.910 120.400 0.160 0.000 2.378 45 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 45 K C -0.927 175.766 176.600 0.154 0.000 0.931 45 K CA -0.914 55.444 56.287 0.119 0.000 0.794 45 K CB 1.230 33.759 32.500 0.048 0.000 1.181 45 K HN 0.399 nan 8.250 nan 0.000 0.425 46 L N 5.766 127.013 121.223 0.040 0.000 2.369 46 L HA 0.050 4.390 4.340 -0.000 0.000 0.279 46 L C 0.302 177.092 176.870 -0.133 0.000 1.108 46 L CA -0.219 54.497 54.840 -0.207 0.000 0.852 46 L CB 0.585 42.402 42.059 -0.403 0.000 1.169 46 L HN 0.793 nan 8.230 nan 0.000 0.452 47 L N 6.373 127.526 121.223 -0.117 0.000 2.189 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.199 47 L C 0.275 177.142 176.870 -0.005 0.000 1.074 47 L CA 1.189 55.984 54.840 -0.074 0.000 0.783 47 L CB 0.228 42.244 42.059 -0.071 0.000 0.955 47 L HN 0.494 nan 8.230 nan 0.000 0.460 48 I N -1.551 119.032 120.570 0.022 0.000 2.692 48 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 48 I C -1.415 174.716 176.117 0.025 0.000 1.200 48 I CA -0.910 60.407 61.300 0.029 0.000 1.036 48 I CB 2.233 40.297 38.000 0.106 0.000 1.258 48 I HN -0.005 nan 8.210 nan 0.000 0.421 49 Y N 1.291 121.594 120.300 0.005 0.000 2.665 49 Y HA 0.580 5.130 4.550 -0.000 0.000 0.336 49 Y C -0.569 175.425 175.900 0.157 0.000 1.085 49 Y CA -2.329 55.709 58.100 -0.104 0.000 1.096 49 Y CB 0.264 38.561 38.460 -0.271 0.000 1.301 49 Y HN 0.637 nan 8.280 nan 0.000 0.493 50 W N 1.191 122.683 121.300 0.321 0.000 6.554 50 W HA -0.168 4.492 4.660 -0.000 0.000 0.398 50 W C 1.287 177.861 176.519 0.092 0.000 1.492 50 W CA 2.200 59.684 57.345 0.232 0.000 1.078 50 W CB -1.318 28.252 29.460 0.184 0.000 2.653 50 W HN 1.276 nan 8.180 nan 0.000 1.591 51 A N -3.106 119.845 122.820 0.218 0.000 4.411 51 A HA -0.443 3.877 4.320 -0.000 0.000 0.252 51 A C 1.631 179.356 177.584 0.235 0.000 0.659 51 A CA 2.664 54.851 52.037 0.250 0.000 1.147 51 A CB -1.767 17.426 19.000 0.321 0.000 1.142 51 A HN 0.868 nan 8.150 nan 0.000 0.682 52 S N -2.327 113.455 115.700 0.136 0.000 2.684 52 S HA 0.219 4.689 4.470 -0.000 0.000 0.268 52 S C 0.391 174.957 174.600 -0.056 0.000 1.075 52 S CA 0.537 58.771 58.200 0.057 0.000 1.184 52 S CB 0.645 63.880 63.200 0.059 0.000 1.129 52 S HN 0.693 nan 8.310 nan 0.000 0.630 53 T N 4.167 118.596 114.554 -0.209 0.000 2.776 53 T HA 0.260 4.610 4.350 -0.000 0.000 0.292 53 T C 0.225 174.674 174.700 -0.419 0.000 0.921 53 T CA -0.120 61.746 62.100 -0.389 0.000 1.038 53 T CB 0.178 68.664 68.868 -0.636 0.000 0.910 53 T HN 0.188 nan 8.240 nan 0.000 0.536 54 R N 2.728 123.146 120.500 -0.137 0.000 2.585 54 R HA 0.064 4.404 4.340 -0.000 0.000 0.275 54 R C 0.846 177.202 176.300 0.093 0.000 1.018 54 R CA -0.078 56.013 56.100 -0.015 0.000 1.072 54 R CB 0.353 30.665 30.300 0.020 0.000 0.953 54 R HN 0.666 nan 8.270 nan 0.000 0.419 55 H N 1.525 120.629 119.070 0.057 0.000 2.509 55 H HA 0.073 4.629 4.556 -0.000 0.000 0.360 55 H C 0.091 175.463 175.328 0.074 0.000 1.398 55 H CA -0.885 55.250 56.048 0.145 0.000 1.429 55 H CB 0.902 30.740 29.762 0.126 0.000 1.611 55 H HN 0.333 nan 8.280 nan 0.000 0.606 56 I N 1.534 121.887 120.570 -0.362 0.000 2.769 56 I HA 0.000 4.170 4.170 -0.000 0.000 0.285 56 I C 0.941 177.027 176.117 -0.050 0.000 1.173 56 I CA 1.448 62.624 61.300 -0.207 0.000 1.389 56 I CB -0.657 37.160 38.000 -0.304 0.000 1.404 56 I HN 0.832 nan 8.210 nan 0.000 0.544 57 G N 4.794 113.584 108.800 -0.016 0.000 2.225 57 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.264 57 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.264 57 G C -0.025 174.893 174.900 0.031 0.000 1.060 57 G CA 0.134 45.242 45.100 0.013 0.000 0.833 57 G HN 1.547 nan 8.290 nan 0.000 0.498 58 V N -1.377 118.559 119.914 0.037 0.000 2.350 58 V HA 0.778 4.898 4.120 -0.000 0.000 0.276 58 V C -1.396 174.751 176.094 0.088 0.000 1.028 58 V CA -2.475 59.834 62.300 0.015 0.000 0.860 58 V CB 1.373 33.149 31.823 -0.079 0.000 0.990 58 V HN 0.166 nan 8.190 nan 0.000 0.453 59 P HA -0.045 nan 4.420 nan 0.000 0.263 59 P C 0.792 178.215 177.300 0.205 0.000 1.168 59 P CA 0.617 63.822 63.100 0.176 0.000 0.759 59 P CB 0.528 32.347 31.700 0.198 0.000 0.782 60 D N 4.978 125.439 120.400 0.102 0.000 2.239 60 D HA -0.250 4.390 4.640 -0.000 0.000 0.202 60 D C 1.361 177.681 176.300 0.033 0.000 0.993 60 D CA 1.218 55.255 54.000 0.061 0.000 0.874 60 D CB -0.264 40.550 40.800 0.023 0.000 0.922 60 D HN 0.564 nan 8.370 nan 0.000 0.464 61 R N 0.305 120.800 120.500 -0.008 0.000 2.200 61 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 61 R C 0.446 176.591 176.300 -0.258 0.000 1.127 61 R CA 0.396 56.407 56.100 -0.149 0.000 0.989 61 R CB -0.789 29.368 30.300 -0.238 0.000 0.869 61 R HN 0.069 nan 8.270 nan 0.000 0.459 62 F N 1.664 121.575 119.950 -0.066 0.000 2.445 62 F HA 0.429 4.955 4.527 -0.000 0.000 0.359 62 F C 0.431 176.170 175.800 -0.101 0.000 1.101 62 F CA -0.429 57.511 58.000 -0.099 0.000 1.177 62 F CB 1.464 40.426 39.000 -0.064 0.000 1.110 62 F HN 0.103 nan 8.300 nan 0.000 0.522 63 A N 2.758 125.575 122.820 -0.005 0.000 2.408 63 A HA 0.736 5.056 4.320 -0.000 0.000 0.295 63 A C -0.307 177.230 177.584 -0.079 0.000 1.040 63 A CA -0.520 51.500 52.037 -0.029 0.000 0.707 63 A CB 0.861 19.834 19.000 -0.045 0.000 1.235 63 A HN 0.857 nan 8.150 nan 0.000 0.418 64 G N 0.294 109.074 108.800 -0.034 0.000 2.389 64 G HA2 0.605 4.565 3.960 -0.000 0.000 0.328 64 G HA3 0.605 4.565 3.960 -0.000 0.000 0.328 64 G C -0.229 174.717 174.900 0.077 0.000 1.133 64 G CA 0.140 45.240 45.100 -0.000 0.000 0.891 64 G HN 1.146 nan 8.290 nan 0.000 0.485 65 S N -0.689 115.092 115.700 0.135 0.000 2.720 65 S HA 0.945 5.415 4.470 -0.000 0.000 0.287 65 S C -0.139 174.610 174.600 0.249 0.000 1.168 65 S CA 0.481 58.767 58.200 0.143 0.000 0.832 65 S CB 1.497 64.733 63.200 0.059 0.000 1.166 65 S HN 2.357 nan 8.310 nan 0.000 0.493 66 G N 0.459 109.348 108.800 0.148 0.000 2.340 66 G HA2 0.421 4.381 3.960 -0.000 0.000 0.527 66 G HA3 0.421 4.381 3.960 -0.000 0.000 0.527 66 G C -0.842 174.005 174.900 -0.089 0.000 1.381 66 G CA 0.199 45.277 45.100 -0.036 0.000 1.001 66 G HN 1.561 nan 8.290 nan 0.000 0.626 67 S N -1.273 114.131 115.700 -0.494 0.000 2.578 67 S HA 0.774 5.244 4.470 -0.000 0.000 0.272 67 S C 1.201 175.623 174.600 -0.296 0.000 1.145 67 S CA 1.095 59.180 58.200 -0.191 0.000 0.835 67 S CB 0.925 64.073 63.200 -0.087 0.000 1.104 67 S HN 2.975 nan 8.310 nan 0.000 0.458 68 G N 2.523 111.299 108.800 -0.040 0.000 2.672 68 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.332 68 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.332 68 G C 0.918 175.824 174.900 0.010 0.000 1.213 68 G CA 2.059 47.145 45.100 -0.024 0.000 0.980 68 G HN 2.093 nan 8.290 nan 0.000 0.548 69 T N -2.320 112.195 114.554 -0.064 0.000 3.085 69 T HA 0.457 4.807 4.350 -0.000 0.000 0.264 69 T C 0.088 174.760 174.700 -0.047 0.000 1.019 69 T CA 0.863 62.980 62.100 0.028 0.000 0.910 69 T CB 0.556 69.439 68.868 0.025 0.000 1.059 69 T HN 0.473 nan 8.240 nan 0.000 0.542 70 D N 0.778 120.946 120.400 -0.387 0.000 2.593 70 D HA 0.431 5.071 4.640 -0.000 0.000 0.251 70 D C -1.506 174.373 176.300 -0.701 0.000 1.140 70 D CA -0.288 53.519 54.000 -0.323 0.000 0.855 70 D CB 1.869 42.563 40.800 -0.177 0.000 1.267 70 D HN 0.208 nan 8.370 nan 0.000 0.532 71 Y N -0.030 120.349 120.300 0.131 0.000 2.576 71 Y HA 0.499 5.049 4.550 -0.000 0.000 0.346 71 Y C 0.282 176.356 175.900 0.291 0.000 1.018 71 Y CA -0.740 57.490 58.100 0.216 0.000 1.050 71 Y CB 2.592 41.190 38.460 0.230 0.000 1.280 71 Y HN 0.105 nan 8.280 nan 0.000 0.474 72 T N 2.181 116.997 114.554 0.436 0.000 3.193 72 T HA 0.498 4.847 4.350 -0.000 0.000 0.332 72 T C -2.299 172.369 174.700 -0.053 0.000 1.208 72 T CA -0.522 61.720 62.100 0.236 0.000 1.080 72 T CB 0.727 69.652 68.868 0.096 0.000 1.180 72 T HN 0.581 nan 8.240 nan 0.000 0.469 73 L N 4.784 125.686 121.223 -0.535 0.000 2.282 73 L HA 0.814 5.154 4.340 -0.000 0.000 0.288 73 L C -0.289 176.294 176.870 -0.478 0.000 1.033 73 L CA 0.228 54.572 54.840 -0.827 0.000 0.807 73 L CB 1.667 42.740 42.059 -1.643 0.000 1.209 73 L HN 0.698 nan 8.230 nan 0.000 0.423 74 T N 6.172 120.529 114.554 -0.327 0.000 2.855 74 T HA 0.655 5.005 4.350 -0.000 0.000 0.281 74 T C -0.335 174.181 174.700 -0.306 0.000 1.007 74 T CA -0.252 61.686 62.100 -0.271 0.000 1.009 74 T CB 1.182 69.940 68.868 -0.183 0.000 0.983 74 T HN 0.450 nan 8.240 nan 0.000 0.455 75 I N 1.738 122.090 120.570 -0.364 0.000 2.509 75 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 75 I C -0.039 175.858 176.117 -0.366 0.000 1.020 75 I CA -0.752 60.235 61.300 -0.521 0.000 1.088 75 I CB 2.177 39.801 38.000 -0.626 0.000 1.267 75 I HN 0.512 nan 8.210 nan 0.000 0.430 76 S N 2.242 117.735 115.700 -0.345 0.000 2.607 76 S HA 0.377 4.847 4.470 -0.000 0.000 0.303 76 S C 0.121 174.593 174.600 -0.212 0.000 1.086 76 S CA -0.642 57.423 58.200 -0.225 0.000 0.995 76 S CB 1.676 64.772 63.200 -0.174 0.000 1.084 76 S HN 0.778 nan 8.310 nan 0.000 0.507 77 S N 1.069 116.680 115.700 -0.149 0.000 3.484 77 S HA -0.140 4.330 4.470 -0.000 0.000 0.384 77 S C 0.003 174.520 174.600 -0.138 0.000 0.932 77 S CA -0.223 57.904 58.200 -0.121 0.000 1.293 77 S CB -1.437 61.703 63.200 -0.100 0.000 0.919 77 S HN 0.593 nan 8.310 nan 0.000 0.540 78 V N 3.402 123.232 119.914 -0.141 0.000 2.557 78 V HA 0.088 4.208 4.120 -0.000 0.000 0.301 78 V C 0.905 176.951 176.094 -0.081 0.000 1.026 78 V CA 0.531 62.754 62.300 -0.127 0.000 1.137 78 V CB 0.998 32.751 31.823 -0.117 0.000 0.917 78 V HN 0.755 nan 8.190 nan 0.000 0.484 79 Q N 2.960 122.724 119.800 -0.059 0.000 2.227 79 Q HA 0.582 4.922 4.340 -0.000 0.000 0.245 79 Q C 0.995 176.986 176.000 -0.016 0.000 0.926 79 Q CA 0.392 56.178 55.803 -0.027 0.000 0.895 79 Q CB 1.523 30.263 28.738 0.002 0.000 1.230 79 Q HN 0.794 nan 8.270 nan 0.000 0.450 80 A N 1.937 124.745 122.820 -0.021 0.000 1.902 80 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 80 A C 1.467 179.048 177.584 -0.005 0.000 1.181 80 A CA 1.779 53.800 52.037 -0.026 0.000 0.623 80 A CB -0.328 18.650 19.000 -0.036 0.000 0.818 80 A HN 0.809 nan 8.150 nan 0.000 0.443 81 E N 0.034 120.241 120.200 0.012 0.000 2.505 81 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 81 E C 0.365 177.008 176.600 0.072 0.000 1.111 81 E CA 0.328 56.747 56.400 0.031 0.000 0.887 81 E CB -0.089 29.630 29.700 0.031 0.000 0.913 81 E HN 0.452 nan 8.360 nan 0.000 0.517 82 D N -0.351 120.102 120.400 0.090 0.000 2.350 82 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 82 D C 0.415 176.833 176.300 0.198 0.000 1.031 82 D CA -0.053 54.053 54.000 0.177 0.000 0.861 82 D CB 0.081 40.969 40.800 0.147 0.000 0.926 82 D HN 0.272 nan 8.370 nan 0.000 0.520 83 L N 0.966 122.253 121.223 0.106 0.000 2.601 83 L HA 0.241 4.581 4.340 -0.000 0.000 0.277 83 L C -0.206 176.697 176.870 0.055 0.000 1.219 83 L CA 0.108 54.998 54.840 0.084 0.000 0.915 83 L CB -0.017 42.062 42.059 0.033 0.000 1.160 83 L HN 0.004 nan 8.230 nan 0.000 0.494 84 A N 4.965 127.804 122.820 0.032 0.000 2.415 84 A HA 0.460 4.780 4.320 -0.000 0.000 0.294 84 A C -1.825 175.631 177.584 -0.214 0.000 1.019 84 A CA -0.769 51.188 52.037 -0.133 0.000 0.603 84 A CB 0.422 19.241 19.000 -0.301 0.000 1.382 84 A HN 0.612 nan 8.150 nan 0.000 0.483 85 L N 0.762 121.806 121.223 -0.299 0.000 2.295 85 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 85 L C -1.386 175.158 176.870 -0.542 0.000 1.035 85 L CA -0.458 54.191 54.840 -0.319 0.000 0.806 85 L CB 1.184 43.067 42.059 -0.294 0.000 1.214 85 L HN 0.696 nan 8.230 nan 0.000 0.426 86 Y N 2.736 122.950 120.300 -0.143 0.000 2.331 86 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 86 Y C -0.732 175.176 175.900 0.014 0.000 0.992 86 Y CA -0.382 57.753 58.100 0.060 0.000 1.121 86 Y CB 1.078 39.622 38.460 0.140 0.000 1.184 86 Y HN 0.304 nan 8.280 nan 0.000 0.469 87 Y N 2.157 122.728 120.300 0.451 0.000 2.393 87 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 87 Y C 0.273 176.332 175.900 0.265 0.000 0.988 87 Y CA -1.320 56.988 58.100 0.347 0.000 1.078 87 Y CB 1.206 39.841 38.460 0.292 0.000 1.203 87 Y HN 0.716 nan 8.280 nan 0.000 0.453 88 c N 2.110 120.738 118.600 0.048 0.000 2.351 88 c HA 0.816 5.386 4.570 -0.000 0.000 0.359 88 c C -0.553 173.424 174.090 -0.187 0.000 1.193 88 c CA -0.585 55.400 56.329 -0.573 0.000 2.270 88 c CB 1.271 43.084 42.510 -1.162 0.000 2.369 88 c HN 0.910 nan 8.230 nan 0.000 0.553 89 Q N 1.410 121.041 119.800 -0.281 0.000 2.309 89 Q HA 0.284 4.624 4.340 -0.000 0.000 0.273 89 Q C -1.393 174.460 176.000 -0.244 0.000 1.040 89 Q CA -0.179 55.490 55.803 -0.222 0.000 0.834 89 Q CB 2.021 30.590 28.738 -0.283 0.000 1.345 89 Q HN 0.946 nan 8.270 nan 0.000 0.414 90 Q N 2.931 122.631 119.800 -0.167 0.000 2.299 90 Q HA 0.080 4.420 4.340 -0.000 0.000 0.246 90 Q C -1.013 174.985 176.000 -0.002 0.000 0.935 90 Q CA 0.412 56.151 55.803 -0.106 0.000 0.887 90 Q CB 0.571 29.285 28.738 -0.039 0.000 1.223 90 Q HN 0.921 nan 8.270 nan 0.000 0.439 91 H N 2.013 120.965 119.070 -0.196 0.000 2.767 91 H HA 0.223 4.779 4.556 -0.000 0.000 0.235 91 H C -0.566 174.696 175.328 -0.110 0.000 1.256 91 H CA -0.483 55.404 56.048 -0.269 0.000 0.957 91 H CB -0.335 29.077 29.762 -0.583 0.000 2.117 91 H HN 0.639 nan 8.280 nan 0.000 0.602 92 Y N 1.117 121.356 120.300 -0.101 0.000 2.396 92 Y HA 0.443 4.993 4.550 -0.000 0.000 0.292 92 Y C -0.304 175.679 175.900 0.140 0.000 1.128 92 Y CA 0.381 58.437 58.100 -0.074 0.000 1.194 92 Y CB 0.968 39.364 38.460 -0.105 0.000 1.124 92 Y HN 0.277 nan 8.280 nan 0.000 0.543 93 S N 1.003 116.796 115.700 0.155 0.000 2.546 93 S HA 0.452 4.922 4.470 -0.000 0.000 0.274 93 S C -2.851 171.548 174.600 -0.335 0.000 1.121 93 S CA -1.365 56.789 58.200 -0.077 0.000 0.887 93 S CB 2.164 65.324 63.200 -0.067 0.000 1.094 93 S HN -0.121 nan 8.310 nan 0.000 0.474 94 P HA 0.260 nan 4.420 nan 0.000 0.271 94 P C -2.409 174.546 177.300 -0.574 0.000 1.233 94 P CA -1.033 61.350 63.100 -1.195 0.000 0.789 94 P CB -0.511 30.638 31.700 -0.920 0.000 0.951 95 P HA 0.027 nan 4.420 nan 0.000 0.272 95 P C -1.022 175.997 177.300 -0.468 0.000 1.223 95 P CA -0.212 62.514 63.100 -0.623 0.000 0.784 95 P CB 0.494 32.014 31.700 -0.300 0.000 0.923 96 W N 1.152 122.395 121.300 -0.094 0.000 2.345 96 W HA 0.334 4.994 4.660 -0.000 0.000 0.308 96 W C 0.582 176.974 176.519 -0.211 0.000 1.273 96 W CA -0.557 56.676 57.345 -0.186 0.000 1.243 96 W CB 0.464 29.772 29.460 -0.254 0.000 1.260 96 W HN 0.244 nan 8.180 nan 0.000 0.509 97 T N 0.524 115.083 114.554 0.007 0.000 2.797 97 T HA 0.611 4.960 4.350 -0.000 0.000 0.279 97 T C -0.802 173.874 174.700 -0.041 0.000 0.991 97 T CA -0.892 61.222 62.100 0.024 0.000 0.979 97 T CB 0.951 69.845 68.868 0.043 0.000 0.943 97 T HN 0.116 nan 8.240 nan 0.000 0.444 98 F N 1.132 121.102 119.950 0.034 0.000 2.425 98 F HA 0.658 5.185 4.527 -0.000 0.000 0.331 98 F C 1.307 177.144 175.800 0.062 0.000 1.085 98 F CA -0.592 57.427 58.000 0.031 0.000 1.028 98 F CB 1.113 40.093 39.000 -0.033 0.000 1.177 98 F HN 0.930 nan 8.300 nan 0.000 0.487 99 G N 0.118 109.084 108.800 0.277 0.000 2.599 99 G HA2 0.383 4.343 3.960 -0.000 0.000 0.264 99 G HA3 0.383 4.343 3.960 -0.000 0.000 0.264 99 G C 0.925 176.009 174.900 0.307 0.000 1.200 99 G CA -0.384 44.847 45.100 0.218 0.000 0.896 99 G HN 0.949 nan 8.290 nan 0.000 0.536 100 G N -1.241 107.693 108.800 0.224 0.000 2.882 100 G HA2 0.485 4.444 3.960 -0.000 0.000 0.206 100 G HA3 0.485 4.444 3.960 -0.000 0.000 0.206 100 G C 0.991 176.013 174.900 0.203 0.000 1.155 100 G CA 0.931 46.165 45.100 0.223 0.000 0.800 100 G HN 1.905 nan 8.290 nan 0.000 0.524 101 G N -1.752 107.111 108.800 0.105 0.000 2.712 101 G HA2 0.171 4.131 3.960 -0.000 0.000 0.686 101 G HA3 0.171 4.131 3.960 -0.000 0.000 0.686 101 G C -0.578 174.291 174.900 -0.051 0.000 1.321 101 G CA -0.345 44.572 45.100 -0.304 0.000 0.813 101 G HN 0.728 nan 8.290 nan 0.000 0.599 102 T N 2.252 116.786 114.554 -0.032 0.000 3.032 102 T HA 0.517 4.867 4.350 -0.000 0.000 0.312 102 T C -0.404 174.352 174.700 0.092 0.000 1.078 102 T CA -0.807 61.342 62.100 0.081 0.000 1.028 102 T CB 1.819 70.774 68.868 0.144 0.000 1.091 102 T HN 0.596 nan 8.240 nan 0.000 0.457 103 K N 2.583 123.040 120.400 0.096 0.000 2.201 103 K HA 0.481 4.801 4.320 -0.000 0.000 0.278 103 K C -0.854 175.782 176.600 0.060 0.000 1.027 103 K CA -0.831 55.519 56.287 0.105 0.000 0.909 103 K CB 1.251 33.852 32.500 0.169 0.000 1.062 103 K HN 0.441 nan 8.250 nan 0.000 0.465 104 L N 3.389 124.676 121.223 0.106 0.000 2.272 104 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 104 L C -0.158 176.726 176.870 0.023 0.000 1.032 104 L CA 0.068 54.931 54.840 0.039 0.000 0.810 104 L CB 1.154 43.322 42.059 0.183 0.000 1.205 104 L HN 0.601 nan 8.230 nan 0.000 0.422 105 E N 4.896 125.053 120.200 -0.072 0.000 2.207 105 E HA 0.402 4.752 4.350 -0.000 0.000 0.270 105 E C -1.369 175.233 176.600 0.004 0.000 0.927 105 E CA -0.859 55.563 56.400 0.037 0.000 0.799 105 E CB 1.470 31.247 29.700 0.129 0.000 1.172 105 E HN 0.516 nan 8.360 nan 0.000 0.404 106 I N 3.908 124.498 120.570 0.034 0.000 2.330 106 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 106 I C 0.293 176.394 176.117 -0.026 0.000 1.001 106 I CA -0.520 60.768 61.300 -0.020 0.000 1.193 106 I CB 0.922 38.893 38.000 -0.049 0.000 1.345 106 I HN 0.504 nan 8.210 nan 0.000 0.461 107 K N 6.930 127.317 120.400 -0.023 0.000 2.083 107 K HA 0.083 4.403 4.320 -0.000 0.000 0.246 107 K C 0.619 177.112 176.600 -0.179 0.000 1.160 107 K CA -0.328 55.953 56.287 -0.011 0.000 1.060 107 K CB 0.188 32.718 32.500 0.050 0.000 1.417 107 K HN 0.502 nan 8.250 nan 0.000 0.329 108 R N 1.578 121.769 120.500 -0.514 0.000 2.863 108 R HA 0.107 4.447 4.340 -0.000 0.000 0.273 108 R C -0.598 175.409 176.300 -0.489 0.000 1.057 108 R CA 0.201 55.911 56.100 -0.650 0.000 1.191 108 R CB 0.629 30.296 30.300 -1.054 0.000 1.104 108 R HN 0.606 nan 8.270 nan 0.000 0.519 109 A N 1.948 124.628 122.820 -0.234 0.000 2.303 109 A HA 0.237 4.556 4.320 -0.000 0.000 0.317 109 A C -0.809 176.857 177.584 0.136 0.000 1.149 109 A CA -0.737 51.296 52.037 -0.008 0.000 0.822 109 A CB 0.541 19.546 19.000 0.009 0.000 1.131 109 A HN 0.716 nan 8.150 nan 0.000 0.493 110 D N 0.805 121.383 120.400 0.297 0.000 2.571 110 D HA 0.354 4.994 4.640 -0.000 0.000 0.231 110 D C 0.181 176.647 176.300 0.276 0.000 1.133 110 D CA 1.550 55.778 54.000 0.379 0.000 0.862 110 D CB 0.574 41.537 40.800 0.272 0.000 1.179 110 D HN 0.748 nan 8.370 nan 0.000 0.474 111 A N 0.975 123.994 122.820 0.331 0.000 2.422 111 A HA 0.697 5.017 4.320 -0.000 0.000 0.302 111 A C -0.505 177.213 177.584 0.223 0.000 1.041 111 A CA -0.679 51.495 52.037 0.228 0.000 0.708 111 A CB 1.623 20.743 19.000 0.200 0.000 1.257 111 A HN 0.561 nan 8.150 nan 0.000 0.414 112 A N 3.359 126.266 122.820 0.146 0.000 2.354 112 A HA 0.738 5.058 4.320 -0.000 0.000 0.269 112 A C -2.266 175.350 177.584 0.054 0.000 1.109 112 A CA -1.507 50.582 52.037 0.087 0.000 0.800 112 A CB -0.290 18.756 19.000 0.076 0.000 1.045 112 A HN 0.622 nan 8.150 nan 0.000 0.489 113 P HA 0.067 nan 4.420 nan 0.000 0.267 113 P C -0.400 176.917 177.300 0.029 0.000 1.205 113 P CA 0.330 63.438 63.100 0.014 0.000 0.765 113 P CB 0.248 31.846 31.700 -0.169 0.000 0.828 114 T N 3.359 117.956 114.554 0.072 0.000 2.855 114 T HA 0.217 4.567 4.350 -0.000 0.000 0.290 114 T C 0.497 175.238 174.700 0.068 0.000 0.941 114 T CA -0.256 61.881 62.100 0.061 0.000 1.030 114 T CB -0.337 68.573 68.868 0.070 0.000 0.935 114 T HN 0.115 nan 8.240 nan 0.000 0.564 115 V N 3.378 123.310 119.914 0.030 0.000 2.509 115 V HA 0.528 4.648 4.120 -0.000 0.000 0.284 115 V C 0.289 176.406 176.094 0.038 0.000 1.047 115 V CA -0.660 61.653 62.300 0.021 0.000 0.952 115 V CB 1.345 33.139 31.823 -0.047 0.000 0.988 115 V HN 0.844 nan 8.190 nan 0.000 0.469 116 S N 5.252 121.004 115.700 0.086 0.000 2.677 116 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 116 S C -0.631 173.961 174.600 -0.012 0.000 1.159 116 S CA -0.374 57.859 58.200 0.055 0.000 1.001 116 S CB 1.643 64.995 63.200 0.254 0.000 1.032 116 S HN 0.707 nan 8.310 nan 0.000 0.487 117 I N 2.747 123.198 120.570 -0.199 0.000 2.498 117 I HA 0.654 4.824 4.170 -0.000 0.000 0.301 117 I C -1.723 174.087 176.117 -0.512 0.000 0.984 117 I CA -1.105 60.104 61.300 -0.151 0.000 1.204 117 I CB 0.866 38.868 38.000 0.004 0.000 1.362 117 I HN 0.571 nan 8.210 nan 0.000 0.471 118 F N 7.039 126.864 119.950 -0.208 0.000 2.499 118 F HA 0.478 5.005 4.527 -0.000 0.000 0.333 118 F C -2.184 173.294 175.800 -0.537 0.000 1.138 118 F CA -2.083 55.721 58.000 -0.327 0.000 0.945 118 F CB 1.336 40.182 39.000 -0.256 0.000 1.181 118 F HN 0.292 nan 8.300 nan 0.000 0.435 119 P HA 0.022 nan 4.420 nan 0.000 0.267 119 P C -2.500 174.583 177.300 -0.361 0.000 1.201 119 P CA -0.689 61.947 63.100 -0.774 0.000 0.775 119 P CB -0.012 31.354 31.700 -0.557 0.000 0.854 120 P HA -0.073 nan 4.420 nan 0.000 0.264 120 P C 0.091 177.278 177.300 -0.189 0.000 1.173 120 P CA 0.649 63.535 63.100 -0.357 0.000 0.761 120 P CB 0.200 31.539 31.700 -0.601 0.000 0.794 121 S N 2.224 117.839 115.700 -0.142 0.000 2.576 121 S HA 0.107 4.577 4.470 -0.000 0.000 0.276 121 S C 1.338 175.902 174.600 -0.061 0.000 1.339 121 S CA -0.100 58.053 58.200 -0.079 0.000 1.039 121 S CB 0.247 63.403 63.200 -0.073 0.000 0.902 121 S HN 0.338 nan 8.310 nan 0.000 0.516 122 S N 2.827 118.511 115.700 -0.028 0.000 2.355 122 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 122 S C 1.944 176.535 174.600 -0.014 0.000 1.031 122 S CA 1.244 59.438 58.200 -0.009 0.000 0.993 122 S CB -0.432 62.772 63.200 0.006 0.000 0.859 122 S HN 0.913 nan 8.310 nan 0.000 0.453 123 E N 1.792 121.982 120.200 -0.018 0.000 2.160 123 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 123 E C 2.005 178.590 176.600 -0.026 0.000 0.991 123 E CA 0.968 57.357 56.400 -0.018 0.000 0.810 123 E CB -0.479 29.210 29.700 -0.018 0.000 0.742 123 E HN 0.612 nan 8.360 nan 0.000 0.466 124 Q N 0.781 120.555 119.800 -0.043 0.000 2.124 124 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 124 Q C 2.455 178.426 176.000 -0.048 0.000 0.977 124 Q CA 0.858 56.627 55.803 -0.056 0.000 0.850 124 Q CB -0.010 28.675 28.738 -0.088 0.000 0.901 124 Q HN 0.337 nan 8.270 nan 0.000 0.429 125 L N -0.105 121.093 121.223 -0.042 0.000 2.141 125 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 125 L C 2.370 179.240 176.870 0.001 0.000 1.094 125 L CA 1.250 56.080 54.840 -0.015 0.000 0.763 125 L CB -0.366 41.698 42.059 0.009 0.000 0.908 125 L HN 0.236 nan 8.230 nan 0.000 0.437 126 T N -1.186 113.366 114.554 -0.003 0.000 2.788 126 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 126 T C 1.899 176.597 174.700 -0.003 0.000 1.044 126 T CA 1.556 63.657 62.100 0.001 0.000 1.139 126 T CB -0.107 68.761 68.868 -0.001 0.000 0.867 126 T HN 0.272 nan 8.240 nan 0.000 0.454 127 S N 0.200 115.893 115.700 -0.011 0.000 2.595 127 S HA 0.244 4.714 4.470 -0.000 0.000 0.235 127 S C 1.879 176.473 174.600 -0.010 0.000 0.974 127 S CA 0.603 58.795 58.200 -0.013 0.000 0.942 127 S CB -0.417 62.770 63.200 -0.021 0.000 0.766 127 S HN 0.775 nan 8.310 nan 0.000 0.536 128 G N 0.766 109.563 108.800 -0.005 0.000 2.179 128 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 128 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 128 G C 0.217 175.114 174.900 -0.005 0.000 0.977 128 G CA -0.174 44.927 45.100 0.003 0.000 0.641 128 G HN 0.865 nan 8.290 nan 0.000 0.533 129 G N -0.714 108.070 108.800 -0.026 0.000 2.441 129 G HA2 0.848 4.808 3.960 -0.000 0.000 0.334 129 G HA3 0.848 4.808 3.960 -0.000 0.000 0.334 129 G C -0.333 174.513 174.900 -0.090 0.000 1.161 129 G CA 0.105 45.176 45.100 -0.049 0.000 0.935 129 G HN 1.589 nan 8.290 nan 0.000 0.488 130 A N 0.707 123.446 122.820 -0.135 0.000 2.357 130 A HA 0.752 5.072 4.320 -0.000 0.000 0.295 130 A C -0.309 177.098 177.584 -0.295 0.000 1.121 130 A CA -0.505 51.360 52.037 -0.287 0.000 0.742 130 A CB 1.434 20.226 19.000 -0.348 0.000 1.181 130 A HN 0.727 nan 8.150 nan 0.000 0.454 131 S N 0.970 116.486 115.700 -0.307 0.000 2.502 131 S HA 0.583 5.053 4.470 -0.000 0.000 0.304 131 S C -0.430 173.987 174.600 -0.304 0.000 1.097 131 S CA -0.529 57.508 58.200 -0.271 0.000 1.045 131 S CB 1.639 64.721 63.200 -0.197 0.000 1.019 131 S HN 0.647 nan 8.310 nan 0.000 0.481 132 V N 3.682 123.411 119.914 -0.308 0.000 2.370 132 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 132 V C -0.055 176.011 176.094 -0.047 0.000 1.029 132 V CA -0.624 61.567 62.300 -0.181 0.000 0.870 132 V CB 1.219 32.977 31.823 -0.108 0.000 0.984 132 V HN 0.675 nan 8.190 nan 0.000 0.451 133 V N 3.626 123.557 119.914 0.028 0.000 2.612 133 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 133 V C -0.130 176.008 176.094 0.073 0.000 1.046 133 V CA -0.438 61.841 62.300 -0.035 0.000 0.946 133 V CB 1.850 33.473 31.823 -0.334 0.000 1.003 133 V HN 1.002 nan 8.190 nan 0.000 0.459 134 c N 4.997 123.564 118.600 -0.056 0.000 2.607 134 c HA 0.644 5.214 4.570 -0.000 0.000 0.350 134 c C -1.159 172.865 174.090 -0.110 0.000 1.101 134 c CA -0.706 55.593 56.329 -0.051 0.000 1.282 134 c CB 0.145 42.590 42.510 -0.109 0.000 1.825 134 c HN 0.666 nan 8.230 nan 0.000 0.460 135 F N 5.848 125.872 119.950 0.123 0.000 2.415 135 F HA 0.654 5.181 4.527 -0.000 0.000 0.348 135 F C 0.016 175.834 175.800 0.030 0.000 1.119 135 F CA -0.877 57.168 58.000 0.075 0.000 1.069 135 F CB 1.352 40.427 39.000 0.124 0.000 1.124 135 F HN 0.294 nan 8.300 nan 0.000 0.472 136 L N 4.382 125.724 121.223 0.197 0.000 2.356 136 L HA 0.359 4.699 4.340 -0.000 0.000 0.264 136 L C -0.467 176.563 176.870 0.266 0.000 1.029 136 L CA -0.152 54.750 54.840 0.104 0.000 0.897 136 L CB 0.486 42.466 42.059 -0.132 0.000 1.256 136 L HN 0.488 nan 8.230 nan 0.000 0.444 137 N N 2.770 121.602 118.700 0.221 0.000 2.473 137 N HA 0.344 5.084 4.740 -0.000 0.000 0.291 137 N C -0.206 175.419 175.510 0.192 0.000 1.083 137 N CA -0.666 52.502 53.050 0.197 0.000 0.951 137 N CB 0.600 39.137 38.487 0.083 0.000 1.164 137 N HN 0.453 nan 8.380 nan 0.000 0.480 138 N N 0.931 119.703 118.700 0.120 0.000 2.740 138 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 138 N C -0.935 174.633 175.510 0.096 0.000 1.062 138 N CA 0.773 53.850 53.050 0.045 0.000 0.704 138 N CB -1.536 36.977 38.487 0.043 0.000 0.968 138 N HN 0.420 nan 8.380 nan 0.000 0.547 139 F N -0.637 119.370 119.950 0.095 0.000 2.370 139 F HA 0.739 5.266 4.527 -0.000 0.000 0.319 139 F C 0.090 176.060 175.800 0.284 0.000 1.129 139 F CA -1.212 56.822 58.000 0.055 0.000 1.109 139 F CB 0.655 39.522 39.000 -0.222 0.000 1.262 139 F HN 0.054 nan 8.300 nan 0.000 0.534 140 Y N 1.346 121.847 120.300 0.334 0.000 2.436 140 Y HA 0.492 5.042 4.550 -0.000 0.000 0.327 140 Y C -3.049 173.148 175.900 0.495 0.000 1.138 140 Y CA -2.655 55.662 58.100 0.362 0.000 1.042 140 Y CB 2.135 40.727 38.460 0.221 0.000 1.302 140 Y HN 0.429 nan 8.280 nan 0.000 0.439 141 P HA 0.155 nan 4.420 nan 0.000 0.274 141 P C 0.244 177.421 177.300 -0.204 0.000 1.260 141 P CA -0.115 62.484 63.100 -0.834 0.000 0.793 141 P CB 0.874 32.281 31.700 -0.488 0.000 1.048 142 K N 0.135 120.257 120.400 -0.464 0.000 2.113 142 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 142 K C -0.303 176.350 176.600 0.088 0.000 1.047 142 K CA 1.482 57.447 56.287 -0.536 0.000 0.928 142 K CB -0.618 31.378 32.500 -0.839 0.000 0.716 142 K HN 0.492 nan 8.250 nan 0.000 0.446 143 D N 0.906 121.292 120.400 -0.023 0.000 2.368 143 D HA 0.110 4.750 4.640 -0.000 0.000 0.268 143 D C -0.540 175.812 176.300 0.086 0.000 1.298 143 D CA 0.641 54.644 54.000 0.004 0.000 0.938 143 D CB 0.410 41.146 40.800 -0.108 0.000 1.101 143 D HN 0.205 nan 8.370 nan 0.000 0.509 144 I N 2.067 122.711 120.570 0.123 0.000 2.692 144 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 144 I C -1.466 174.659 176.117 0.013 0.000 1.200 144 I CA -0.895 60.427 61.300 0.037 0.000 1.036 144 I CB 1.794 39.622 38.000 -0.286 0.000 1.258 144 I HN 0.059 nan 8.210 nan 0.000 0.421 145 N N 5.810 124.499 118.700 -0.018 0.000 2.424 145 N HA 0.601 5.341 4.740 -0.000 0.000 0.271 145 N C -1.328 174.144 175.510 -0.064 0.000 0.985 145 N CA -0.492 52.552 53.050 -0.011 0.000 0.921 145 N CB 1.712 40.196 38.487 -0.005 0.000 1.149 145 N HN 0.394 nan 8.380 nan 0.000 0.492 146 V N 0.728 120.597 119.914 -0.075 0.000 2.417 146 V HA 0.646 4.765 4.120 -0.000 0.000 0.291 146 V C -0.593 175.442 176.094 -0.098 0.000 1.024 146 V CA -0.667 61.547 62.300 -0.142 0.000 0.861 146 V CB 1.306 33.002 31.823 -0.212 0.000 0.985 146 V HN 0.478 nan 8.190 nan 0.000 0.436 147 K N 4.366 124.689 120.400 -0.129 0.000 2.270 147 K HA 0.516 4.836 4.320 -0.000 0.000 0.255 147 K C -1.508 175.037 176.600 -0.091 0.000 0.936 147 K CA -0.309 55.954 56.287 -0.039 0.000 0.809 147 K CB 2.340 34.832 32.500 -0.014 0.000 1.131 147 K HN 0.782 nan 8.250 nan 0.000 0.427 148 W N 1.758 123.053 121.300 -0.008 0.000 2.448 148 W HA 0.365 5.025 4.660 -0.000 0.000 0.339 148 W C -0.017 176.490 176.519 -0.020 0.000 1.124 148 W CA -0.347 56.999 57.345 0.003 0.000 1.262 148 W CB 1.133 30.607 29.460 0.023 0.000 1.251 148 W HN 0.198 nan 8.180 nan 0.000 0.597 149 K N 3.225 123.765 120.400 0.234 0.000 2.565 149 K HA 0.463 4.783 4.320 -0.000 0.000 0.249 149 K C -1.177 175.432 176.600 0.015 0.000 0.958 149 K CA -0.581 55.750 56.287 0.074 0.000 0.806 149 K CB 1.671 34.175 32.500 0.008 0.000 1.194 149 K HN 0.315 nan 8.250 nan 0.000 0.434 150 I N 2.390 122.893 120.570 -0.111 0.000 2.404 150 I HA 0.135 4.305 4.170 -0.000 0.000 0.293 150 I C -0.097 175.807 176.117 -0.355 0.000 0.992 150 I CA -0.562 60.519 61.300 -0.365 0.000 1.149 150 I CB 1.553 39.252 38.000 -0.502 0.000 1.315 150 I HN 0.662 nan 8.210 nan 0.000 0.446 151 D N 5.604 125.787 120.400 -0.361 0.000 2.706 151 D HA -0.224 4.416 4.640 -0.000 0.000 0.230 151 D C 1.135 177.362 176.300 -0.122 0.000 1.184 151 D CA 1.617 55.498 54.000 -0.197 0.000 0.628 151 D CB -0.531 40.217 40.800 -0.087 0.000 1.019 151 D HN 1.150 nan 8.370 nan 0.000 0.415 152 G N -1.460 107.274 108.800 -0.110 0.000 2.358 152 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.224 152 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.224 152 G C 0.426 175.292 174.900 -0.056 0.000 1.073 152 G CA 0.359 45.419 45.100 -0.067 0.000 0.635 152 G HN 0.640 nan 8.290 nan 0.000 0.509 153 S N 1.780 117.437 115.700 -0.072 0.000 2.549 153 S HA 0.445 4.914 4.470 -0.000 0.000 0.279 153 S C 0.103 174.681 174.600 -0.035 0.000 1.321 153 S CA -0.324 57.844 58.200 -0.053 0.000 1.054 153 S CB 1.450 64.609 63.200 -0.068 0.000 0.899 153 S HN 0.477 nan 8.310 nan 0.000 0.497 154 E N 1.816 122.011 120.200 -0.010 0.000 2.238 154 E HA 0.023 4.373 4.350 -0.000 0.000 0.264 154 E C -0.025 176.590 176.600 0.024 0.000 1.136 154 E CA -0.189 56.222 56.400 0.019 0.000 0.929 154 E CB 0.266 29.977 29.700 0.020 0.000 1.010 154 E HN 0.217 nan 8.360 nan 0.000 0.440 155 R N 2.673 123.204 120.500 0.051 0.000 2.296 155 R HA 0.009 4.349 4.340 -0.000 0.000 0.323 155 R C 0.183 176.524 176.300 0.068 0.000 1.067 155 R CA 0.565 56.686 56.100 0.036 0.000 0.946 155 R CB 0.270 30.591 30.300 0.036 0.000 0.991 155 R HN 0.518 nan 8.270 nan 0.000 0.448 156 Q N 2.415 122.239 119.800 0.040 0.000 2.135 156 Q HA 0.129 4.469 4.340 -0.000 0.000 0.222 156 Q C -0.455 175.561 176.000 0.026 0.000 0.808 156 Q CA -0.265 55.568 55.803 0.050 0.000 1.049 156 Q CB 0.547 29.313 28.738 0.047 0.000 1.168 156 Q HN 0.645 nan 8.270 nan 0.000 0.483 157 N N -1.346 117.355 118.700 0.002 0.000 2.384 157 N HA 0.290 5.030 4.740 -0.000 0.000 0.301 157 N C 0.606 176.093 175.510 -0.038 0.000 1.133 157 N CA 0.484 53.528 53.050 -0.009 0.000 0.853 157 N CB 1.654 40.138 38.487 -0.006 0.000 1.241 157 N HN 0.102 nan 8.380 nan 0.000 0.502 158 G N -0.447 108.330 108.800 -0.039 0.000 2.143 158 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 158 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 158 G C -0.590 174.248 174.900 -0.104 0.000 0.991 158 G CA 0.440 45.498 45.100 -0.070 0.000 0.689 158 G HN 0.614 nan 8.290 nan 0.000 0.522 159 V N 0.871 120.745 119.914 -0.068 0.000 2.427 159 V HA 0.707 4.827 4.120 -0.000 0.000 0.286 159 V C 0.175 176.269 176.094 -0.001 0.000 1.034 159 V CA -0.716 61.552 62.300 -0.053 0.000 0.893 159 V CB 1.556 33.393 31.823 0.023 0.000 0.982 159 V HN 0.267 nan 8.190 nan 0.000 0.452 160 L N 5.461 126.685 121.223 0.001 0.000 2.325 160 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 160 L C -0.118 176.772 176.870 0.034 0.000 1.004 160 L CA -0.247 54.608 54.840 0.026 0.000 0.823 160 L CB 1.421 43.489 42.059 0.014 0.000 1.236 160 L HN 0.488 nan 8.230 nan 0.000 0.415 161 N N 1.162 119.888 118.700 0.044 0.000 2.405 161 N HA 0.660 5.400 4.740 -0.000 0.000 0.299 161 N C -0.817 174.691 175.510 -0.003 0.000 1.075 161 N CA -0.445 52.578 53.050 -0.045 0.000 0.884 161 N CB 2.177 40.582 38.487 -0.137 0.000 1.194 161 N HN 0.519 nan 8.380 nan 0.000 0.491 162 S N 0.703 116.351 115.700 -0.085 0.000 2.549 162 S HA 0.690 5.160 4.470 -0.000 0.000 0.280 162 S C -1.754 172.881 174.600 0.057 0.000 1.109 162 S CA -0.700 57.559 58.200 0.098 0.000 0.905 162 S CB 0.846 64.106 63.200 0.101 0.000 1.081 162 S HN 0.439 nan 8.310 nan 0.000 0.477 163 W N 1.725 123.107 121.300 0.137 0.000 2.936 163 W HA 0.347 5.007 4.660 -0.000 0.000 0.338 163 W C -0.499 176.111 176.519 0.152 0.000 1.121 163 W CA -0.675 56.775 57.345 0.174 0.000 1.209 163 W CB 2.045 31.614 29.460 0.182 0.000 1.420 163 W HN 0.484 nan 8.180 nan 0.000 0.516 164 T N 2.176 116.985 114.554 0.425 0.000 2.889 164 T HA 0.038 4.388 4.350 -0.000 0.000 0.291 164 T C 0.015 174.913 174.700 0.330 0.000 0.995 164 T CA -0.130 62.132 62.100 0.269 0.000 1.092 164 T CB 1.035 70.008 68.868 0.175 0.000 0.954 164 T HN 0.177 nan 8.240 nan 0.000 0.506 165 D N 1.201 121.720 120.400 0.198 0.000 2.377 165 D HA 0.061 4.701 4.640 -0.000 0.000 0.245 165 D C 0.299 176.591 176.300 -0.013 0.000 1.196 165 D CA -0.379 53.722 54.000 0.168 0.000 0.962 165 D CB 0.770 41.633 40.800 0.106 0.000 1.127 165 D HN 0.454 nan 8.370 nan 0.000 0.471 166 Q N 0.917 120.596 119.800 -0.202 0.000 2.315 166 Q HA -0.026 4.314 4.340 -0.000 0.000 0.289 166 Q C -0.710 175.130 176.000 -0.266 0.000 1.044 166 Q CA -0.054 55.413 55.803 -0.559 0.000 0.920 166 Q CB 0.544 28.998 28.738 -0.472 0.000 1.214 166 Q HN 0.307 nan 8.270 nan 0.000 0.392 167 D N 0.767 121.010 120.400 -0.261 0.000 2.382 167 D HA 0.003 4.643 4.640 -0.000 0.000 0.245 167 D C 0.550 176.787 176.300 -0.105 0.000 1.120 167 D CA 0.256 54.173 54.000 -0.138 0.000 0.890 167 D CB 1.053 41.784 40.800 -0.116 0.000 1.201 167 D HN 0.549 nan 8.370 nan 0.000 0.433 168 S N 2.608 118.270 115.700 -0.064 0.000 2.489 168 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 168 S C 1.367 175.944 174.600 -0.039 0.000 0.995 168 S CA 0.482 58.658 58.200 -0.041 0.000 0.934 168 S CB 0.143 63.331 63.200 -0.021 0.000 0.771 168 S HN 0.449 nan 8.310 nan 0.000 0.522 169 K N 1.333 121.706 120.400 -0.045 0.000 2.172 169 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 169 K C 0.781 177.351 176.600 -0.050 0.000 1.040 169 K CA 1.190 57.454 56.287 -0.039 0.000 0.974 169 K CB 0.009 32.490 32.500 -0.032 0.000 0.857 169 K HN 0.470 nan 8.250 nan 0.000 0.464 170 D N -0.938 119.426 120.400 -0.062 0.000 2.501 170 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 170 D C -0.444 175.799 176.300 -0.095 0.000 1.202 170 D CA -0.173 53.787 54.000 -0.067 0.000 0.829 170 D CB 0.666 41.437 40.800 -0.048 0.000 1.023 170 D HN -0.103 nan 8.370 nan 0.000 0.499 171 S N -0.783 114.846 115.700 -0.119 0.000 3.521 171 S HA -0.184 4.286 4.470 -0.000 0.000 0.328 171 S C 0.620 175.130 174.600 -0.150 0.000 1.165 171 S CA 1.143 59.247 58.200 -0.160 0.000 0.941 171 S CB -2.397 60.696 63.200 -0.178 0.000 0.951 171 S HN 0.854 nan 8.310 nan 0.000 0.539 172 T N -1.879 112.589 114.554 -0.144 0.000 2.889 172 T HA 0.801 5.151 4.350 -0.000 0.000 0.278 172 T C -0.169 174.322 174.700 -0.348 0.000 0.995 172 T CA -0.679 61.372 62.100 -0.082 0.000 0.966 172 T CB 1.027 69.878 68.868 -0.030 0.000 1.237 172 T HN 0.155 nan 8.240 nan 0.000 0.591 173 Y N -1.116 118.964 120.300 -0.367 0.000 2.659 173 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 173 Y C 0.431 176.012 175.900 -0.531 0.000 1.064 173 Y CA -0.890 56.926 58.100 -0.473 0.000 1.141 173 Y CB 2.468 40.540 38.460 -0.645 0.000 1.316 173 Y HN 0.758 nan 8.280 nan 0.000 0.509 174 S N 1.538 117.270 115.700 0.055 0.000 2.533 174 S HA 0.622 5.092 4.470 -0.000 0.000 0.271 174 S C -1.541 173.260 174.600 0.335 0.000 1.143 174 S CA -0.802 57.544 58.200 0.244 0.000 0.891 174 S CB 1.573 64.839 63.200 0.109 0.000 1.105 174 S HN 0.592 nan 8.310 nan 0.000 0.468 175 M N 2.012 121.777 119.600 0.274 0.000 2.550 175 M HA 0.614 5.094 4.480 -0.000 0.000 0.292 175 M C -1.502 174.791 176.300 -0.012 0.000 1.221 175 M CA -0.318 54.934 55.300 -0.079 0.000 0.873 175 M CB 2.151 34.485 32.600 -0.443 0.000 1.727 175 M HN 0.617 nan 8.290 nan 0.000 0.459 176 S N 1.087 116.758 115.700 -0.048 0.000 2.607 176 S HA 0.695 5.165 4.470 -0.000 0.000 0.303 176 S C -1.205 173.359 174.600 -0.060 0.000 1.086 176 S CA -0.568 57.658 58.200 0.044 0.000 0.995 176 S CB 1.961 65.225 63.200 0.106 0.000 1.084 176 S HN 0.623 nan 8.310 nan 0.000 0.507 177 S N 1.502 117.209 115.700 0.012 0.000 2.736 177 S HA 0.549 5.019 4.470 -0.000 0.000 0.285 177 S C -1.257 173.473 174.600 0.216 0.000 1.163 177 S CA -0.464 57.808 58.200 0.120 0.000 1.025 177 S CB 0.782 64.082 63.200 0.167 0.000 1.030 177 S HN 0.605 nan 8.310 nan 0.000 0.486 178 T N 5.173 119.779 114.554 0.086 0.000 2.772 178 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 178 T C -0.831 173.762 174.700 -0.177 0.000 0.994 178 T CA -0.380 61.704 62.100 -0.026 0.000 0.951 178 T CB 0.956 69.787 68.868 -0.063 0.000 0.933 178 T HN 0.518 nan 8.240 nan 0.000 0.447 179 L N 4.729 125.672 121.223 -0.467 0.000 2.259 179 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 179 L C -0.060 176.569 176.870 -0.401 0.000 1.051 179 L CA 0.148 54.590 54.840 -0.663 0.000 0.824 179 L CB 0.399 41.599 42.059 -1.432 0.000 1.206 179 L HN 0.549 nan 8.230 nan 0.000 0.429 180 T N 5.886 120.290 114.554 -0.250 0.000 2.875 180 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 180 T C -0.362 174.257 174.700 -0.135 0.000 0.995 180 T CA -0.259 61.733 62.100 -0.179 0.000 1.060 180 T CB 1.246 70.040 68.868 -0.123 0.000 0.967 180 T HN 0.396 nan 8.240 nan 0.000 0.476 181 L N 1.520 122.680 121.223 -0.105 0.000 2.341 181 L HA 0.581 4.921 4.340 -0.000 0.000 0.254 181 L C 0.402 177.265 176.870 -0.013 0.000 1.040 181 L CA -1.026 53.796 54.840 -0.030 0.000 0.837 181 L CB 1.957 44.042 42.059 0.043 0.000 1.425 181 L HN 0.669 nan 8.230 nan 0.000 0.414 182 T N -2.786 111.788 114.554 0.034 0.000 2.909 182 T HA 0.233 4.583 4.350 -0.000 0.000 0.289 182 T C 0.844 175.596 174.700 0.087 0.000 1.005 182 T CA -0.741 61.384 62.100 0.041 0.000 1.084 182 T CB 1.475 70.368 68.868 0.043 0.000 0.975 182 T HN 0.600 nan 8.240 nan 0.000 0.509 183 K N 1.081 121.524 120.400 0.073 0.000 2.059 183 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 183 K C 1.417 178.108 176.600 0.152 0.000 1.050 183 K CA 2.084 58.444 56.287 0.121 0.000 0.927 183 K CB -0.239 32.308 32.500 0.078 0.000 0.714 183 K HN 0.641 nan 8.250 nan 0.000 0.447 184 D N 0.015 120.472 120.400 0.095 0.000 2.218 184 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 184 D C 1.736 178.091 176.300 0.092 0.000 0.976 184 D CA 1.026 55.070 54.000 0.073 0.000 0.853 184 D CB 0.075 40.902 40.800 0.045 0.000 0.939 184 D HN 0.475 nan 8.370 nan 0.000 0.481 185 E N -0.557 119.727 120.200 0.140 0.000 2.170 185 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 185 E C 1.903 178.688 176.600 0.308 0.000 0.981 185 E CA 0.095 56.612 56.400 0.195 0.000 0.830 185 E CB 0.069 29.881 29.700 0.186 0.000 0.775 185 E HN 0.175 nan 8.360 nan 0.000 0.470 186 Y N 2.038 122.436 120.300 0.165 0.000 2.114 186 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 186 Y C 1.588 177.612 175.900 0.206 0.000 1.143 186 Y CA 1.901 60.122 58.100 0.203 0.000 1.135 186 Y CB -0.040 38.446 38.460 0.043 0.000 0.980 186 Y HN 0.028 nan 8.280 nan 0.000 0.499 187 E N -0.461 119.720 120.200 -0.031 0.000 2.478 187 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 187 E C 1.950 178.492 176.600 -0.097 0.000 1.046 187 E CA 0.362 56.696 56.400 -0.110 0.000 0.870 187 E CB -0.048 29.642 29.700 -0.017 0.000 0.818 187 E HN 0.364 nan 8.360 nan 0.000 0.527 188 R N -0.261 120.185 120.500 -0.089 0.000 2.276 188 R HA 0.071 4.411 4.340 -0.000 0.000 0.196 188 R C 0.632 176.657 176.300 -0.458 0.000 0.961 188 R CA 0.498 56.455 56.100 -0.239 0.000 1.024 188 R CB 0.348 30.507 30.300 -0.235 0.000 0.940 188 R HN 0.105 nan 8.270 nan 0.000 0.480 189 H N -1.816 117.223 119.070 -0.051 0.000 2.812 189 H HA 0.258 4.814 4.556 -0.000 0.000 0.355 189 H C 0.001 175.257 175.328 -0.119 0.000 1.207 189 H CA -0.440 55.544 56.048 -0.107 0.000 1.217 189 H CB 1.949 31.611 29.762 -0.166 0.000 1.874 189 H HN 0.048 nan 8.280 nan 0.000 0.581 190 N N -1.379 117.299 118.700 -0.037 0.000 2.354 190 N HA 0.008 4.748 4.740 -0.000 0.000 0.253 190 N C -0.603 174.807 175.510 -0.166 0.000 1.096 190 N CA -0.212 52.797 53.050 -0.067 0.000 0.820 190 N CB 0.376 38.820 38.487 -0.070 0.000 1.610 190 N HN 0.096 nan 8.380 nan 0.000 0.501 191 S N 0.187 115.725 115.700 -0.270 0.000 2.489 191 S HA 0.354 4.824 4.470 -0.000 0.000 0.277 191 S C -1.421 172.910 174.600 -0.449 0.000 1.230 191 S CA -0.384 57.651 58.200 -0.274 0.000 1.053 191 S CB 0.123 63.217 63.200 -0.177 0.000 0.955 191 S HN 0.229 nan 8.310 nan 0.000 0.488 192 Y N 1.193 121.373 120.300 -0.199 0.000 2.350 192 Y HA 0.491 5.041 4.550 -0.000 0.000 0.338 192 Y C 0.600 176.577 175.900 0.129 0.000 0.961 192 Y CA -0.591 57.533 58.100 0.041 0.000 1.100 192 Y CB 1.979 40.517 38.460 0.130 0.000 1.179 192 Y HN 0.485 nan 8.280 nan 0.000 0.454 193 T N 2.049 116.770 114.554 0.278 0.000 2.900 193 T HA 0.342 4.692 4.350 -0.000 0.000 0.295 193 T C -1.479 173.125 174.700 -0.159 0.000 1.044 193 T CA -0.637 61.511 62.100 0.080 0.000 0.995 193 T CB 1.506 70.374 68.868 -0.000 0.000 1.072 193 T HN 0.707 nan 8.240 nan 0.000 0.473 194 c N 3.609 121.963 118.600 -0.409 0.000 2.321 194 c HA 0.589 5.159 4.570 -0.000 0.000 0.323 194 c C -0.069 173.792 174.090 -0.381 0.000 1.191 194 c CA -0.534 55.341 56.329 -0.757 0.000 1.455 194 c CB -0.935 41.091 42.510 -0.806 0.000 2.083 194 c HN 0.946 nan 8.230 nan 0.000 0.442 195 E N 4.040 124.055 120.200 -0.308 0.000 2.179 195 E HA 0.685 5.035 4.350 -0.000 0.000 0.275 195 E C -0.891 175.598 176.600 -0.184 0.000 0.945 195 E CA -0.182 56.109 56.400 -0.181 0.000 0.792 195 E CB 1.847 31.476 29.700 -0.119 0.000 1.125 195 E HN 0.872 nan 8.360 nan 0.000 0.397 196 A N 3.290 126.023 122.820 -0.145 0.000 2.356 196 A HA 0.550 4.870 4.320 -0.000 0.000 0.310 196 A C -0.797 176.742 177.584 -0.075 0.000 1.075 196 A CA -0.683 51.272 52.037 -0.136 0.000 0.746 196 A CB 1.535 20.433 19.000 -0.171 0.000 1.221 196 A HN 0.551 nan 8.150 nan 0.000 0.443 197 T N 2.424 116.947 114.554 -0.052 0.000 2.770 197 T HA 0.605 4.955 4.350 -0.000 0.000 0.283 197 T C -0.642 174.076 174.700 0.030 0.000 0.988 197 T CA -0.236 61.855 62.100 -0.014 0.000 0.957 197 T CB 0.523 69.377 68.868 -0.024 0.000 0.930 197 T HN 0.717 nan 8.240 nan 0.000 0.443 198 H N 1.791 120.822 119.070 -0.064 0.000 2.996 198 H HA 0.311 4.867 4.556 -0.000 0.000 0.368 198 H C 0.756 176.075 175.328 -0.015 0.000 1.185 198 H CA -0.692 55.324 56.048 -0.054 0.000 1.160 198 H CB 2.019 31.735 29.762 -0.077 0.000 1.820 198 H HN 0.625 nan 8.280 nan 0.000 0.547 199 K N 1.513 121.672 120.400 -0.401 0.000 2.163 199 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 199 K C 0.911 177.503 176.600 -0.014 0.000 1.048 199 K CA 2.407 58.576 56.287 -0.197 0.000 0.928 199 K CB -0.032 32.309 32.500 -0.264 0.000 0.716 199 K HN 0.597 nan 8.250 nan 0.000 0.459 200 T N -0.422 114.212 114.554 0.134 0.000 3.118 200 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 200 T C 0.697 175.457 174.700 0.101 0.000 1.166 200 T CA 0.695 62.897 62.100 0.171 0.000 1.073 200 T CB -0.060 68.972 68.868 0.274 0.000 0.884 200 T HN 0.150 nan 8.240 nan 0.000 0.550 201 S N -1.407 114.334 115.700 0.069 0.000 2.611 201 S HA 0.442 4.912 4.470 -0.000 0.000 0.268 201 S C 0.923 175.537 174.600 0.023 0.000 1.156 201 S CA -0.124 58.102 58.200 0.043 0.000 0.817 201 S CB 1.460 64.685 63.200 0.042 0.000 1.122 201 S HN 0.089 nan 8.310 nan 0.000 0.466 202 T N 0.688 115.252 114.554 0.016 0.000 2.901 202 T HA 0.233 4.582 4.350 -0.000 0.000 0.252 202 T C 0.441 175.143 174.700 0.004 0.000 1.035 202 T CA 1.066 63.171 62.100 0.007 0.000 1.142 202 T CB -0.403 68.470 68.868 0.007 0.000 0.869 202 T HN 0.513 nan 8.240 nan 0.000 0.442 203 S N 3.500 119.203 115.700 0.005 0.000 2.523 203 S HA 0.459 4.929 4.470 -0.000 0.000 0.275 203 S C -2.589 172.009 174.600 -0.004 0.000 1.281 203 S CA -1.005 57.194 58.200 -0.001 0.000 1.050 203 S CB 1.120 64.320 63.200 0.000 0.000 0.937 203 S HN 0.379 nan 8.310 nan 0.000 0.492 204 P HA 0.143 nan 4.420 nan 0.000 0.264 204 P C -0.681 176.602 177.300 -0.030 0.000 1.193 204 P CA -0.236 62.850 63.100 -0.024 0.000 0.763 204 P CB 0.137 31.817 31.700 -0.033 0.000 0.810 205 I N 3.845 124.393 120.570 -0.036 0.000 2.533 205 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 205 I C 0.237 176.315 176.117 -0.064 0.000 1.109 205 I CA 0.441 61.716 61.300 -0.042 0.000 1.412 205 I CB 0.381 38.351 38.000 -0.050 0.000 1.396 205 I HN 0.049 nan 8.210 nan 0.000 0.543 206 V N 6.780 126.661 119.914 -0.055 0.000 2.540 206 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 206 V C -0.150 175.907 176.094 -0.062 0.000 1.035 206 V CA -0.811 61.448 62.300 -0.068 0.000 0.873 206 V CB 1.912 33.706 31.823 -0.049 0.000 0.992 206 V HN 0.531 nan 8.190 nan 0.000 0.428 207 K N 2.384 122.735 120.400 -0.083 0.000 2.345 207 K HA 0.794 5.114 4.320 -0.000 0.000 0.255 207 K C -0.770 175.819 176.600 -0.019 0.000 0.934 207 K CA -0.119 56.137 56.287 -0.051 0.000 0.801 207 K CB 2.054 34.512 32.500 -0.069 0.000 1.137 207 K HN 0.777 nan 8.250 nan 0.000 0.424 208 S N 2.122 117.843 115.700 0.034 0.000 2.632 208 S HA 0.785 5.255 4.470 -0.000 0.000 0.289 208 S C -1.349 173.358 174.600 0.178 0.000 1.115 208 S CA -0.856 57.395 58.200 0.085 0.000 0.889 208 S CB 0.956 64.169 63.200 0.022 0.000 1.116 208 S HN 0.515 nan 8.310 nan 0.000 0.486 209 F N -0.419 119.581 119.950 0.085 0.000 2.685 209 F HA 0.809 5.336 4.527 -0.000 0.000 0.315 209 F C -1.413 174.467 175.800 0.133 0.000 1.126 209 F CA -0.619 57.428 58.000 0.078 0.000 0.950 209 F CB 1.527 40.563 39.000 0.061 0.000 1.360 209 F HN 0.552 nan 8.300 nan 0.000 0.469 210 N N 1.698 120.419 118.700 0.035 0.000 2.864 210 N HA 0.160 4.900 4.740 -0.000 0.000 0.247 210 N C -1.797 173.864 175.510 0.252 0.000 1.071 210 N CA -0.621 52.425 53.050 -0.005 0.000 1.056 210 N CB 2.179 40.617 38.487 -0.083 0.000 1.661 210 N HN 0.865 nan 8.380 nan 0.000 0.570 211 R N 2.149 122.865 120.500 0.360 0.000 2.485 211 R HA 0.062 4.402 4.340 -0.000 0.000 0.304 211 R C -0.104 176.277 176.300 0.136 0.000 0.934 211 R CA 0.550 56.798 56.100 0.247 0.000 1.102 211 R CB -0.019 30.407 30.300 0.210 0.000 0.906 211 R HN 0.429 nan 8.270 nan 0.000 0.407 212 N N 1.501 120.263 118.700 0.104 0.000 2.484 212 N HA 0.078 4.818 4.740 -0.000 0.000 0.269 212 N C -1.356 174.184 175.510 0.049 0.000 1.237 212 N CA -0.699 52.391 53.050 0.066 0.000 0.838 212 N CB 2.022 40.543 38.487 0.057 0.000 1.593 212 N HN 0.365 nan 8.380 nan 0.000 0.485 213 E N 0.745 120.968 120.200 0.037 0.000 2.373 213 E HA 0.275 4.625 4.350 -0.000 0.000 0.267 213 E C -0.416 176.197 176.600 0.023 0.000 1.032 213 E CA -0.023 56.394 56.400 0.029 0.000 0.889 213 E CB 0.647 30.362 29.700 0.025 0.000 0.984 213 E HN 0.384 nan 8.360 nan 0.000 0.425 214 C N 0.000 119.312 119.300 0.020 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.027 59.018 0.016 0.000 1.963 214 C CB 0.000 27.748 27.740 0.013 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568