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 1xa8_1_D DATA FIRST_RESID 3 DATA SEQUENCE MVDTSGVKIH PAVDNGIKPA QPGFAGGTLH CKCSTNPVRV AVRAQTAHNH DATA SEQUENCE VCGCTKCWKP EGAIFSQVAV VGRDALEVLE GAEKLEIVNA EAPIQRHRCR DATA SEQUENCE DCGVHMYGRI ENRDHPFYGL DFVHTELSDE DGWSAPEFAA FVSSIIESGV DATA SEQUENCE DPSRMEAIRA RLRELGLEPY DALSPPLMDA IATHIAKRSG ALAA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.301 176.300 0.001 0.000 1.140 3 M CA 0.000 55.300 55.300 0.001 0.000 0.988 3 M CB 0.000 32.600 32.600 0.001 0.000 1.302 4 V N 3.150 123.064 119.914 0.001 0.000 2.495 4 V HA 0.702 4.819 4.120 -0.004 0.000 0.298 4 V C -1.749 174.345 176.094 0.001 0.000 1.031 4 V CA -0.250 62.051 62.300 0.002 0.000 0.871 4 V CB 1.903 33.728 31.823 0.003 0.000 0.988 4 V HN 0.466 nan 8.190 nan 0.000 0.432 5 D N 3.878 124.279 120.400 0.002 0.000 2.277 5 D HA 0.385 5.022 4.640 -0.004 0.000 0.249 5 D C 0.577 176.878 176.300 0.001 0.000 1.134 5 D CA 0.155 54.155 54.000 0.001 0.000 0.863 5 D CB 1.957 42.758 40.800 0.001 0.000 1.143 5 D HN 0.606 nan 8.370 nan 0.000 0.458 6 T N 1.381 115.935 114.554 -0.000 0.000 3.054 6 T HA 0.093 4.441 4.350 -0.004 0.000 0.255 6 T C 0.320 175.020 174.700 -0.001 0.000 1.035 6 T CA -0.218 61.882 62.100 -0.001 0.000 0.941 6 T CB -0.142 68.723 68.868 -0.005 0.000 1.026 6 T HN 0.533 nan 8.240 nan 0.000 0.533 7 S N 0.967 116.667 115.700 -0.001 0.000 2.549 7 S HA 0.444 4.911 4.470 -0.004 0.000 0.283 7 S C 1.510 176.110 174.600 -0.000 0.000 1.320 7 S CA 0.065 58.265 58.200 -0.001 0.000 1.058 7 S CB 0.648 63.847 63.200 -0.001 0.000 0.882 7 S HN 0.576 nan 8.310 nan 0.000 0.498 8 G N 1.114 109.914 108.800 -0.001 0.000 2.203 8 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.263 8 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.263 8 G C -0.040 174.861 174.900 0.002 0.000 1.012 8 G CA 0.110 45.210 45.100 -0.001 0.000 0.749 8 G HN 1.083 nan 8.290 nan 0.000 0.512 9 V N 1.596 121.513 119.914 0.004 0.000 2.385 9 V HA 0.439 4.556 4.120 -0.004 0.000 0.269 9 V C 0.253 176.353 176.094 0.010 0.000 1.043 9 V CA -0.512 61.795 62.300 0.011 0.000 0.906 9 V CB 1.468 33.299 31.823 0.012 0.000 0.995 9 V HN 0.254 nan 8.190 nan 0.000 0.467 10 K N 5.473 125.884 120.400 0.019 0.000 2.244 10 K HA 0.537 4.854 4.320 -0.004 0.000 0.260 10 K C -0.008 176.623 176.600 0.053 0.000 0.951 10 K CA -0.689 55.609 56.287 0.018 0.000 0.826 10 K CB 2.587 35.088 32.500 0.003 0.000 1.108 10 K HN 0.292 nan 8.250 nan 0.000 0.433 11 I N 0.329 120.925 120.570 0.042 0.000 2.962 11 I HA 0.082 4.249 4.170 -0.004 0.000 0.246 11 I C 0.713 176.935 176.117 0.176 0.000 1.091 11 I CA 0.975 62.320 61.300 0.076 0.000 1.469 11 I CB -0.341 37.583 38.000 -0.126 0.000 1.324 11 I HN 0.619 nan 8.210 nan 0.000 0.461 12 H N 1.789 120.855 119.070 -0.007 0.000 3.085 12 H HA 0.190 4.743 4.556 -0.005 0.000 0.356 12 H C -2.329 172.984 175.328 -0.025 0.000 1.178 12 H CA -1.085 54.956 56.048 -0.011 0.000 1.214 12 H CB 3.105 32.863 29.762 -0.005 0.000 1.881 12 H HN -0.228 nan 8.280 nan 0.000 0.538 13 P HA -0.161 nan 4.420 nan 0.000 0.216 13 P C 1.112 178.445 177.300 0.055 0.000 1.153 13 P CA 2.053 65.088 63.100 -0.109 0.000 0.858 13 P CB -0.116 31.470 31.700 -0.189 0.000 0.789 14 A N -0.273 122.695 122.820 0.246 0.000 2.131 14 A HA -0.086 4.232 4.320 -0.004 0.000 0.220 14 A C 2.095 179.745 177.584 0.110 0.000 1.158 14 A CA 2.111 54.268 52.037 0.200 0.000 0.665 14 A CB -1.197 17.953 19.000 0.249 0.000 0.795 14 A HN 0.287 nan 8.150 nan 0.000 0.460 15 V N -5.138 114.838 119.914 0.104 0.000 3.502 15 V HA 0.162 4.280 4.120 -0.004 0.000 0.288 15 V C 0.972 177.076 176.094 0.017 0.000 1.461 15 V CA 0.714 63.035 62.300 0.036 0.000 1.029 15 V CB -0.014 31.807 31.823 -0.004 0.000 0.843 15 V HN 0.182 nan 8.190 nan 0.000 0.438 16 D N 2.088 122.502 120.400 0.022 0.000 2.263 16 D HA -0.066 4.571 4.640 -0.004 0.000 0.208 16 D C 1.136 177.436 176.300 0.001 0.000 0.971 16 D CA 1.157 55.159 54.000 0.004 0.000 0.867 16 D CB -0.046 40.754 40.800 -0.001 0.000 0.929 16 D HN 0.511 nan 8.370 nan 0.000 0.492 17 N N -0.091 118.613 118.700 0.006 0.000 2.234 17 N HA 0.273 5.011 4.740 -0.004 0.000 0.227 17 N C 0.433 175.945 175.510 0.004 0.000 1.151 17 N CA 0.234 53.286 53.050 0.004 0.000 0.865 17 N CB 1.655 40.145 38.487 0.005 0.000 1.066 17 N HN 0.081 nan 8.380 nan 0.000 0.515 18 G N 1.262 110.063 108.800 0.002 0.000 2.576 18 G HA2 -0.109 3.848 3.960 -0.004 0.000 0.686 18 G HA3 -0.109 3.848 3.960 -0.004 0.000 0.686 18 G C -0.604 174.298 174.900 0.005 0.000 1.242 18 G CA -0.865 44.236 45.100 0.002 0.000 0.819 18 G HN 0.207 nan 8.290 nan 0.000 0.655 19 I N -1.210 119.361 120.570 0.003 0.000 2.519 19 I HA 0.740 4.907 4.170 -0.004 0.000 0.287 19 I C 0.299 176.420 176.117 0.008 0.000 1.047 19 I CA -0.699 60.604 61.300 0.005 0.000 1.381 19 I CB 0.865 38.866 38.000 0.002 0.000 1.417 19 I HN 0.521 nan 8.210 nan 0.000 0.540 20 K N 7.312 127.718 120.400 0.010 0.000 2.172 20 K HA 0.477 4.794 4.320 -0.004 0.000 0.276 20 K C -2.284 174.315 176.600 -0.002 0.000 1.013 20 K CA -1.561 54.729 56.287 0.006 0.000 0.913 20 K CB 0.620 33.127 32.500 0.011 0.000 1.055 20 K HN 0.565 nan 8.250 nan 0.000 0.461 21 P HA 0.085 nan 4.420 nan 0.000 0.276 21 P C -0.774 176.498 177.300 -0.046 0.000 1.244 21 P CA -0.497 62.593 63.100 -0.017 0.000 0.801 21 P CB 0.888 32.580 31.700 -0.014 0.000 1.006 22 A N 1.944 124.737 122.820 -0.045 0.000 2.466 22 A HA 0.089 4.406 4.320 -0.004 0.000 0.238 22 A C 0.443 177.968 177.584 -0.099 0.000 1.074 22 A CA -0.111 51.872 52.037 -0.090 0.000 0.774 22 A CB -0.334 18.641 19.000 -0.042 0.000 1.015 22 A HN 0.669 nan 8.150 nan 0.000 0.498 23 Q N 1.684 121.389 119.800 -0.158 0.000 2.278 23 Q HA 0.444 4.781 4.340 -0.004 0.000 0.257 23 Q C -2.599 173.404 176.000 0.005 0.000 0.928 23 Q CA -1.964 53.797 55.803 -0.071 0.000 0.932 23 Q CB 0.907 29.599 28.738 -0.076 0.000 1.221 23 Q HN 0.445 nan 8.270 nan 0.000 0.434 24 P HA 0.126 nan 4.420 nan 0.000 0.271 24 P C 0.235 177.553 177.300 0.030 0.000 1.226 24 P CA 0.793 63.904 63.100 0.019 0.000 0.765 24 P CB 0.819 32.524 31.700 0.008 0.000 0.835 25 G N 2.580 111.397 108.800 0.030 0.000 2.179 25 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.260 25 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.260 25 G C 0.131 175.038 174.900 0.013 0.000 0.977 25 G CA -0.459 44.647 45.100 0.011 0.000 0.641 25 G HN 0.545 nan 8.290 nan 0.000 0.533 26 F N 1.075 120.951 119.950 -0.124 0.000 2.629 26 F HA 0.314 4.839 4.527 -0.004 0.000 0.377 26 F C 1.142 176.826 175.800 -0.194 0.000 1.101 26 F CA 1.164 59.047 58.000 -0.195 0.000 1.301 26 F CB 0.751 39.592 39.000 -0.265 0.000 1.062 26 F HN 0.351 nan 8.300 nan 0.000 0.583 27 A N 4.652 126.960 122.820 -0.852 0.000 2.605 27 A HA 0.615 4.933 4.320 -0.004 0.000 0.292 27 A C 0.505 177.658 177.584 -0.718 0.000 1.055 27 A CA 0.317 52.017 52.037 -0.561 0.000 0.969 27 A CB -0.589 18.214 19.000 -0.328 0.000 1.236 27 A HN 1.696 nan 8.150 nan 0.000 0.534 28 G N -1.505 106.458 108.800 -1.395 0.000 2.447 28 G HA2 0.468 4.426 3.960 -0.004 0.000 0.220 28 G HA3 0.468 4.426 3.960 -0.004 0.000 0.220 28 G C 0.273 174.727 174.900 -0.743 0.000 1.261 28 G CA -0.092 44.438 45.100 -0.949 0.000 1.000 28 G HN 2.069 nan 8.290 nan 0.000 0.515 29 G N -2.869 105.901 108.800 -0.051 0.000 2.450 29 G HA2 0.804 4.761 3.960 -0.004 0.000 0.273 29 G HA3 0.804 4.761 3.960 -0.004 0.000 0.273 29 G C -0.941 174.095 174.900 0.227 0.000 1.221 29 G CA 0.999 46.208 45.100 0.183 0.000 0.900 29 G HN 1.723 nan 8.290 nan 0.000 0.483 30 T N 0.655 115.341 114.554 0.221 0.000 2.881 30 T HA 0.624 4.971 4.350 -0.004 0.000 0.290 30 T C -1.182 173.489 174.700 -0.048 0.000 1.000 30 T CA -0.398 61.707 62.100 0.009 0.000 0.978 30 T CB 1.817 70.624 68.868 -0.101 0.000 0.997 30 T HN 0.356 nan 8.240 nan 0.000 0.443 31 L N 3.635 124.764 121.223 -0.157 0.000 2.317 31 L HA 0.507 4.844 4.340 -0.004 0.000 0.281 31 L C 0.114 176.825 176.870 -0.266 0.000 1.024 31 L CA -0.495 54.261 54.840 -0.140 0.000 0.810 31 L CB 0.812 42.812 42.059 -0.098 0.000 1.240 31 L HN 0.660 nan 8.230 nan 0.000 0.427 32 H N 0.593 119.661 119.070 -0.003 0.000 2.600 32 H HA 0.369 4.922 4.556 -0.005 0.000 0.357 32 H C -0.305 174.999 175.328 -0.041 0.000 1.106 32 H CA -0.747 55.296 56.048 -0.009 0.000 1.193 32 H CB 2.084 31.850 29.762 0.008 0.000 1.594 32 H HN 0.860 nan 8.280 nan 0.000 0.526 33 C N 1.990 121.330 119.300 0.067 0.000 2.633 33 C HA 0.197 4.654 4.460 -0.004 0.000 0.345 33 C C 1.340 176.337 174.990 0.011 0.000 1.384 33 C CA -0.708 58.302 59.018 -0.014 0.000 2.418 33 C CB 0.151 27.874 27.740 -0.029 0.000 2.425 33 C HN 0.826 nan 8.230 nan 0.000 0.705 34 K N 0.424 120.813 120.400 -0.018 0.000 2.551 34 K HA 0.146 4.463 4.320 -0.004 0.000 0.204 34 K C -0.002 176.607 176.600 0.015 0.000 1.033 34 K CA -0.165 56.129 56.287 0.011 0.000 1.187 34 K CB -0.456 32.062 32.500 0.030 0.000 0.900 34 K HN 0.628 nan 8.250 nan 0.000 0.499 35 C N 0.605 119.914 119.300 0.014 0.000 2.576 35 C HA 0.070 4.527 4.460 -0.004 0.000 0.401 35 C C 2.136 177.133 174.990 0.012 0.000 1.314 35 C CA -0.250 58.777 59.018 0.015 0.000 1.855 35 C CB 0.612 28.363 27.740 0.018 0.000 2.537 35 C HN 0.529 nan 8.230 nan 0.000 0.578 36 S N 1.179 116.884 115.700 0.009 0.000 2.400 36 S HA -0.100 4.368 4.470 -0.004 0.000 0.232 36 S C 0.995 175.598 174.600 0.005 0.000 1.025 36 S CA 1.765 59.968 58.200 0.005 0.000 0.993 36 S CB -0.058 63.145 63.200 0.005 0.000 0.808 36 S HN 0.973 nan 8.310 nan 0.000 0.478 37 T N -0.645 113.915 114.554 0.010 0.000 2.886 37 T HA 0.482 4.830 4.350 -0.004 0.000 0.292 37 T C -0.472 174.238 174.700 0.017 0.000 1.012 37 T CA -0.559 61.548 62.100 0.012 0.000 0.982 37 T CB 1.264 70.138 68.868 0.010 0.000 1.018 37 T HN 0.038 nan 8.240 nan 0.000 0.451 38 N N 2.518 121.230 118.700 0.021 0.000 2.738 38 N HA -0.086 4.651 4.740 -0.004 0.000 0.249 38 N C -2.595 172.934 175.510 0.033 0.000 1.047 38 N CA 0.589 53.655 53.050 0.025 0.000 0.707 38 N CB -0.698 37.801 38.487 0.020 0.000 0.937 38 N HN 0.658 nan 8.380 nan 0.000 0.545 39 P HA 0.080 nan 4.420 nan 0.000 0.272 39 P C -0.017 177.317 177.300 0.058 0.000 1.223 39 P CA -0.299 62.834 63.100 0.056 0.000 0.784 39 P CB 0.659 32.412 31.700 0.088 0.000 0.923 40 V N 4.278 124.218 119.914 0.042 0.000 2.485 40 V HA 0.039 4.156 4.120 -0.004 0.000 0.287 40 V C 1.212 177.318 176.094 0.021 0.000 1.022 40 V CA 0.493 62.812 62.300 0.032 0.000 1.067 40 V CB -0.895 30.945 31.823 0.028 0.000 0.967 40 V HN 0.452 nan 8.190 nan 0.000 0.479 41 R N 3.406 123.902 120.500 -0.006 0.000 2.393 41 R HA 0.641 4.978 4.340 -0.004 0.000 0.315 41 R C -0.856 175.382 176.300 -0.104 0.000 0.952 41 R CA -0.556 55.489 56.100 -0.092 0.000 0.842 41 R CB 2.108 32.363 30.300 -0.075 0.000 1.163 41 R HN 0.662 nan 8.270 nan 0.000 0.450 42 V N 0.696 120.525 119.914 -0.142 0.000 2.448 42 V HA 0.810 4.927 4.120 -0.004 0.000 0.295 42 V C -0.339 175.686 176.094 -0.115 0.000 1.025 42 V CA -0.654 61.574 62.300 -0.119 0.000 0.859 42 V CB 1.589 33.352 31.823 -0.101 0.000 0.988 42 V HN 0.824 nan 8.190 nan 0.000 0.431 43 A N 5.278 128.040 122.820 -0.097 0.000 2.289 43 A HA 0.737 5.054 4.320 -0.004 0.000 0.298 43 A C -0.255 177.304 177.584 -0.042 0.000 1.208 43 A CA -0.464 51.537 52.037 -0.060 0.000 0.845 43 A CB 0.980 19.944 19.000 -0.059 0.000 1.125 43 A HN 1.475 nan 8.150 nan 0.000 0.517 44 V N 4.570 124.504 119.914 0.033 0.000 2.257 44 V HA 0.258 4.376 4.120 -0.004 0.000 0.269 44 V C 0.547 176.686 176.094 0.075 0.000 1.040 44 V CA -0.323 62.027 62.300 0.084 0.000 0.813 44 V CB 0.391 32.344 31.823 0.216 0.000 1.065 44 V HN 0.928 nan 8.190 nan 0.000 0.457 45 R N 2.728 123.223 120.500 -0.009 0.000 3.351 45 R HA 0.669 5.007 4.340 -0.004 0.000 0.296 45 R C 0.259 176.514 176.300 -0.075 0.000 1.427 45 R CA 0.101 56.163 56.100 -0.064 0.000 1.257 45 R CB 0.605 30.863 30.300 -0.071 0.000 1.378 45 R HN 0.715 nan 8.270 nan 0.000 0.610 46 A N 0.244 123.040 122.820 -0.040 0.000 2.609 46 A HA 0.336 4.653 4.320 -0.004 0.000 0.291 46 A C -1.352 176.243 177.584 0.018 0.000 1.096 46 A CA -0.849 51.163 52.037 -0.041 0.000 0.684 46 A CB 1.293 20.287 19.000 -0.010 0.000 1.282 46 A HN 0.189 nan 8.150 nan 0.000 0.412 47 Q N 0.756 120.568 119.800 0.019 0.000 2.395 47 Q HA 0.446 4.784 4.340 -0.004 0.000 0.271 47 Q C 0.611 176.735 176.000 0.207 0.000 1.026 47 Q CA 1.061 56.958 55.803 0.157 0.000 0.900 47 Q CB 0.483 29.295 28.738 0.124 0.000 1.266 47 Q HN 0.941 nan 8.270 nan 0.000 0.430 48 T N 0.190 114.942 114.554 0.329 0.000 2.824 48 T HA 0.845 5.192 4.350 -0.004 0.000 0.277 48 T C -0.376 174.371 174.700 0.079 0.000 0.975 48 T CA -0.383 61.840 62.100 0.204 0.000 0.966 48 T CB 1.385 70.395 68.868 0.236 0.000 1.054 48 T HN 0.730 nan 8.240 nan 0.000 0.533 49 A N -0.312 122.503 122.820 -0.009 0.000 2.566 49 A HA 0.659 4.976 4.320 -0.004 0.000 0.292 49 A C -0.334 177.191 177.584 -0.098 0.000 1.112 49 A CA -0.957 50.976 52.037 -0.173 0.000 0.707 49 A CB 0.398 19.163 19.000 -0.392 0.000 1.302 49 A HN 1.101 nan 8.150 nan 0.000 0.409 50 H N -1.026 118.146 119.070 0.169 0.000 2.770 50 H HA -0.140 4.414 4.556 -0.004 0.000 0.309 50 H C 0.037 175.530 175.328 0.275 0.000 1.206 50 H CA 1.014 57.229 56.048 0.278 0.000 1.147 50 H CB -1.480 28.466 29.762 0.307 0.000 1.422 50 H HN 0.670 nan 8.280 nan 0.000 0.420 51 N N 2.067 120.885 118.700 0.196 0.000 2.520 51 N HA 0.164 4.902 4.740 -0.004 0.000 0.273 51 N C 0.132 175.631 175.510 -0.017 0.000 1.155 51 N CA 0.190 53.264 53.050 0.039 0.000 0.967 51 N CB 0.638 39.130 38.487 0.009 0.000 1.092 51 N HN 0.614 nan 8.380 nan 0.000 0.457 52 H N -0.687 118.246 119.070 -0.229 0.000 3.037 52 H HA 0.351 4.905 4.556 -0.004 0.000 0.336 52 H C -1.115 174.069 175.328 -0.241 0.000 1.323 52 H CA -0.962 54.820 56.048 -0.444 0.000 1.159 52 H CB -0.116 28.961 29.762 -1.141 0.000 1.882 52 H HN 0.203 nan 8.280 nan 0.000 0.535 53 V N -0.801 119.038 119.914 -0.125 0.000 2.607 53 V HA 0.524 4.642 4.120 -0.004 0.000 0.289 53 V C 0.279 176.551 176.094 0.297 0.000 1.053 53 V CA -0.600 61.695 62.300 -0.008 0.000 0.996 53 V CB 0.772 32.528 31.823 -0.111 0.000 0.995 53 V HN 0.825 nan 8.190 nan 0.000 0.476 54 C N 4.060 123.601 119.300 0.401 0.000 2.397 54 C HA 0.773 5.230 4.460 -0.004 0.000 0.325 54 C C 1.341 176.510 174.990 0.299 0.000 1.201 54 C CA 0.325 59.619 59.018 0.460 0.000 1.377 54 C CB 0.668 28.629 27.740 0.368 0.000 2.038 54 C HN 1.246 nan 8.230 nan 0.000 0.457 55 G N 3.076 111.987 108.800 0.184 0.000 2.920 55 G HA2 0.077 4.034 3.960 -0.004 0.000 0.208 55 G HA3 0.077 4.034 3.960 -0.004 0.000 0.208 55 G C 0.825 175.674 174.900 -0.085 0.000 1.159 55 G CA 0.218 45.173 45.100 -0.241 0.000 0.784 55 G HN 0.908 nan 8.290 nan 0.000 0.535 56 C N 1.932 121.225 119.300 -0.011 0.000 2.608 56 C HA 0.204 4.661 4.460 -0.004 0.000 0.407 56 C C 2.673 177.570 174.990 -0.154 0.000 1.322 56 C CA 1.032 59.927 59.018 -0.205 0.000 1.778 56 C CB 0.396 27.897 27.740 -0.398 0.000 2.654 56 C HN 0.574 nan 8.230 nan 0.000 0.622 57 T N 1.272 115.734 114.554 -0.153 0.000 2.995 57 T HA -0.058 4.290 4.350 -0.004 0.000 0.269 57 T C 1.347 176.000 174.700 -0.080 0.000 1.091 57 T CA 1.198 63.233 62.100 -0.109 0.000 1.128 57 T CB -0.147 68.668 68.868 -0.089 0.000 0.891 57 T HN 0.876 nan 8.240 nan 0.000 0.492 58 K N 0.847 121.196 120.400 -0.085 0.000 2.314 58 K HA 0.173 4.491 4.320 -0.004 0.000 0.198 58 K C 1.033 177.675 176.600 0.071 0.000 1.045 58 K CA 0.315 56.586 56.287 -0.026 0.000 0.988 58 K CB -0.192 32.263 32.500 -0.074 0.000 0.783 58 K HN 0.602 nan 8.250 nan 0.000 0.484 59 C N -0.299 119.027 119.300 0.042 0.000 2.350 59 C HA 0.407 4.864 4.460 -0.004 0.000 0.348 59 C C 0.171 175.192 174.990 0.050 0.000 1.260 59 C CA -1.945 57.166 59.018 0.154 0.000 1.966 59 C CB -0.767 27.077 27.740 0.173 0.000 2.380 59 C HN 0.435 nan 8.230 nan 0.000 0.535 60 W N 3.569 124.719 121.300 -0.250 0.000 2.385 60 W HA 0.356 5.014 4.660 -0.004 0.000 0.336 60 W C -0.059 176.213 176.519 -0.411 0.000 1.351 60 W CA 0.664 57.665 57.345 -0.574 0.000 1.295 60 W CB 0.442 29.328 29.460 -0.956 0.000 1.239 60 W HN 0.741 nan 8.180 nan 0.000 0.565 61 K N 8.186 127.889 120.400 -1.162 0.000 2.318 61 K HA 0.450 4.767 4.320 -0.004 0.000 0.249 61 K C -2.197 173.451 176.600 -1.588 0.000 0.942 61 K CA -1.913 53.729 56.287 -1.074 0.000 0.808 61 K CB 1.632 33.826 32.500 -0.510 0.000 1.189 61 K HN 0.208 nan 8.250 nan 0.000 0.428 62 P HA -0.017 nan 4.420 nan 0.000 0.273 62 P C -0.633 176.391 177.300 -0.461 0.000 1.250 62 P CA -0.264 62.353 63.100 -0.805 0.000 0.793 62 P CB 0.481 31.899 31.700 -0.470 0.000 1.011 63 E N 0.284 120.330 120.200 -0.258 0.000 2.729 63 E HA 0.035 4.382 4.350 -0.004 0.000 0.246 63 E C 1.406 177.905 176.600 -0.168 0.000 0.984 63 E CA 1.790 58.088 56.400 -0.169 0.000 0.951 63 E CB -0.583 29.064 29.700 -0.088 0.000 0.914 63 E HN 0.809 nan 8.360 nan 0.000 0.509 64 G N 3.236 111.944 108.800 -0.154 0.000 2.490 64 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.214 64 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.214 64 G C 0.477 175.300 174.900 -0.129 0.000 1.151 64 G CA 0.050 45.076 45.100 -0.124 0.000 0.684 64 G HN 0.875 nan 8.290 nan 0.000 0.518 65 A N 1.546 124.259 122.820 -0.178 0.000 2.566 65 A HA 0.476 4.793 4.320 -0.004 0.000 0.245 65 A C 1.772 179.314 177.584 -0.071 0.000 1.056 65 A CA 0.751 52.709 52.037 -0.131 0.000 0.757 65 A CB -0.286 18.579 19.000 -0.224 0.000 0.979 65 A HN 1.569 nan 8.150 nan 0.000 0.508 66 I N -0.443 120.136 120.570 0.015 0.000 2.676 66 I HA 0.117 4.284 4.170 -0.004 0.000 0.259 66 I C -0.020 176.028 176.117 -0.115 0.000 1.194 66 I CA 0.684 61.969 61.300 -0.025 0.000 1.473 66 I CB -0.199 37.816 38.000 0.024 0.000 1.096 66 I HN 0.388 nan 8.210 nan 0.000 0.443 67 F N 0.716 120.666 119.950 -0.000 0.000 2.594 67 F HA 0.556 5.080 4.527 -0.004 0.000 0.335 67 F C 0.497 176.329 175.800 0.052 0.000 1.058 67 F CA -0.765 57.253 58.000 0.030 0.000 0.981 67 F CB 1.751 40.781 39.000 0.050 0.000 1.289 67 F HN -0.195 nan 8.300 nan 0.000 0.490 68 S N 0.613 116.441 115.700 0.213 0.000 2.578 68 S HA 0.423 4.891 4.470 -0.004 0.000 0.301 68 S C -1.217 173.340 174.600 -0.070 0.000 1.091 68 S CA -0.547 57.696 58.200 0.073 0.000 1.032 68 S CB 1.494 64.731 63.200 0.061 0.000 1.064 68 S HN 0.659 nan 8.310 nan 0.000 0.508 69 Q N 2.441 122.089 119.800 -0.254 0.000 2.331 69 Q HA 0.683 5.020 4.340 -0.004 0.000 0.267 69 Q C -1.887 174.115 176.000 0.003 0.000 1.006 69 Q CA -0.600 55.027 55.803 -0.293 0.000 0.818 69 Q CB 1.834 30.209 28.738 -0.606 0.000 1.276 69 Q HN 0.589 nan 8.270 nan 0.000 0.450 70 V N 2.244 122.043 119.914 -0.192 0.000 2.891 70 V HA 0.891 5.008 4.120 -0.004 0.000 0.304 70 V C -1.646 174.262 176.094 -0.311 0.000 1.171 70 V CA -0.156 62.022 62.300 -0.204 0.000 0.943 70 V CB 2.025 33.782 31.823 -0.111 0.000 1.037 70 V HN 0.926 nan 8.190 nan 0.000 0.427 71 A N 4.503 127.205 122.820 -0.196 0.000 2.470 71 A HA 0.992 5.310 4.320 -0.004 0.000 0.271 71 A C -1.326 176.133 177.584 -0.208 0.000 1.269 71 A CA -0.616 51.345 52.037 -0.127 0.000 0.828 71 A CB 2.048 21.005 19.000 -0.071 0.000 1.374 71 A HN 1.260 nan 8.150 nan 0.000 0.454 72 V N -0.592 119.224 119.914 -0.163 0.000 2.735 72 V HA 0.697 4.815 4.120 -0.004 0.000 0.310 72 V C -1.046 174.991 176.094 -0.094 0.000 1.061 72 V CA -0.404 61.737 62.300 -0.266 0.000 0.913 72 V CB 1.734 33.410 31.823 -0.245 0.000 1.005 72 V HN 1.011 nan 8.190 nan 0.000 0.428 73 V N 4.096 123.958 119.914 -0.087 0.000 3.007 73 V HA 0.817 4.935 4.120 -0.004 0.000 0.311 73 V C 0.473 176.548 176.094 -0.032 0.000 1.120 73 V CA 0.036 62.323 62.300 -0.021 0.000 0.980 73 V CB 2.265 34.097 31.823 0.015 0.000 1.033 73 V HN 1.051 nan 8.190 nan 0.000 0.429 74 G N 3.217 112.004 108.800 -0.021 0.000 2.305 74 G HA2 0.097 4.054 3.960 -0.004 0.000 0.243 74 G HA3 0.097 4.054 3.960 -0.004 0.000 0.243 74 G C 0.672 175.537 174.900 -0.058 0.000 1.288 74 G CA 0.177 45.253 45.100 -0.039 0.000 0.901 74 G HN 0.920 nan 8.290 nan 0.000 0.516 75 R N 1.508 121.960 120.500 -0.080 0.000 2.189 75 R HA -0.048 4.289 4.340 -0.004 0.000 0.218 75 R C 0.451 176.691 176.300 -0.101 0.000 1.074 75 R CA 0.983 57.025 56.100 -0.096 0.000 0.991 75 R CB 0.084 30.316 30.300 -0.113 0.000 0.883 75 R HN 0.539 nan 8.270 nan 0.000 0.457 76 D N 0.128 120.476 120.400 -0.085 0.000 2.336 76 D HA 0.034 4.672 4.640 -0.004 0.000 0.229 76 D C 0.398 176.657 176.300 -0.067 0.000 1.061 76 D CA 0.404 54.360 54.000 -0.074 0.000 0.875 76 D CB 0.875 41.639 40.800 -0.060 0.000 0.904 76 D HN 0.295 nan 8.370 nan 0.000 0.525 77 A N 0.294 123.073 122.820 -0.068 0.000 2.503 77 A HA 0.165 4.482 4.320 -0.004 0.000 0.263 77 A C 0.228 177.768 177.584 -0.073 0.000 1.258 77 A CA -0.206 51.796 52.037 -0.058 0.000 0.936 77 A CB 0.507 19.485 19.000 -0.036 0.000 1.070 77 A HN 0.082 nan 8.150 nan 0.000 0.522 78 L N 0.794 121.950 121.223 -0.111 0.000 2.325 78 L HA 0.591 4.928 4.340 -0.004 0.000 0.281 78 L C -0.824 175.933 176.870 -0.188 0.000 1.004 78 L CA -0.060 54.678 54.840 -0.169 0.000 0.823 78 L CB 1.194 43.105 42.059 -0.248 0.000 1.236 78 L HN 0.424 nan 8.230 nan 0.000 0.415 79 E N 4.330 124.427 120.200 -0.171 0.000 2.260 79 E HA 0.367 4.714 4.350 -0.004 0.000 0.266 79 E C -1.580 174.928 176.600 -0.153 0.000 0.887 79 E CA -0.663 55.644 56.400 -0.155 0.000 0.777 79 E CB 2.285 31.925 29.700 -0.100 0.000 1.205 79 E HN 0.425 nan 8.360 nan 0.000 0.414 80 V N 6.888 126.706 119.914 -0.160 0.000 2.415 80 V HA 0.030 4.147 4.120 -0.004 0.000 0.267 80 V C 1.310 177.367 176.094 -0.062 0.000 1.042 80 V CA 0.280 62.516 62.300 -0.106 0.000 1.000 80 V CB 0.436 32.220 31.823 -0.065 0.000 1.015 80 V HN 0.808 nan 8.190 nan 0.000 0.478 81 L N 2.867 124.057 121.223 -0.055 0.000 2.071 81 L HA 0.215 4.552 4.340 -0.004 0.000 0.201 81 L C 0.939 177.800 176.870 -0.015 0.000 1.076 81 L CA 1.044 55.862 54.840 -0.036 0.000 0.755 81 L CB 0.005 42.040 42.059 -0.040 0.000 0.915 81 L HN 0.536 nan 8.230 nan 0.000 0.445 82 E N -0.565 119.631 120.200 -0.007 0.000 2.266 82 E HA 0.373 4.721 4.350 -0.004 0.000 0.268 82 E C -0.070 176.541 176.600 0.017 0.000 0.879 82 E CA 0.238 56.644 56.400 0.010 0.000 0.762 82 E CB 1.946 31.659 29.700 0.022 0.000 1.199 82 E HN 0.280 nan 8.360 nan 0.000 0.422 83 G N 1.828 110.640 108.800 0.021 0.000 2.136 83 G HA2 -0.348 3.609 3.960 -0.004 0.000 0.242 83 G HA3 -0.348 3.609 3.960 -0.004 0.000 0.242 83 G C 0.982 175.902 174.900 0.033 0.000 0.989 83 G CA 0.645 45.761 45.100 0.026 0.000 0.682 83 G HN 0.606 nan 8.290 nan 0.000 0.522 84 A N 0.554 123.394 122.820 0.033 0.000 2.032 84 A HA -0.003 4.314 4.320 -0.004 0.000 0.221 84 A C 2.207 179.823 177.584 0.053 0.000 1.165 84 A CA 2.204 54.271 52.037 0.049 0.000 0.645 84 A CB -0.224 18.799 19.000 0.038 0.000 0.807 84 A HN 0.967 nan 8.150 nan 0.000 0.453 85 E N 0.527 120.750 120.200 0.037 0.000 2.358 85 E HA -0.115 4.232 4.350 -0.004 0.000 0.195 85 E C 1.224 177.840 176.600 0.027 0.000 1.010 85 E CA 1.106 57.525 56.400 0.031 0.000 0.856 85 E CB -0.330 29.384 29.700 0.023 0.000 0.795 85 E HN 0.632 nan 8.360 nan 0.000 0.504 86 K N 0.452 120.870 120.400 0.029 0.000 2.426 86 K HA 0.234 4.552 4.320 -0.004 0.000 0.193 86 K C 0.669 177.282 176.600 0.021 0.000 1.028 86 K CA -0.051 56.249 56.287 0.022 0.000 1.047 86 K CB 0.276 32.789 32.500 0.021 0.000 0.821 86 K HN 0.073 nan 8.250 nan 0.000 0.513 87 L N 2.014 123.260 121.223 0.037 0.000 2.395 87 L HA 0.174 4.511 4.340 -0.004 0.000 0.269 87 L C 0.109 176.980 176.870 0.002 0.000 1.133 87 L CA -0.177 54.686 54.840 0.039 0.000 0.812 87 L CB 0.901 43.027 42.059 0.112 0.000 1.125 87 L HN 0.215 nan 8.230 nan 0.000 0.452 88 E N 1.980 122.144 120.200 -0.060 0.000 2.392 88 E HA 0.482 4.829 4.350 -0.004 0.000 0.279 88 E C -1.353 175.086 176.600 -0.269 0.000 0.964 88 E CA -0.914 55.408 56.400 -0.130 0.000 0.777 88 E CB 1.759 31.406 29.700 -0.088 0.000 1.249 88 E HN 0.339 nan 8.360 nan 0.000 0.449 89 I N 2.269 122.633 120.570 -0.343 0.000 2.474 89 I HA 0.058 4.226 4.170 -0.004 0.000 0.287 89 I C 1.183 177.144 176.117 -0.261 0.000 1.048 89 I CA -0.481 60.563 61.300 -0.426 0.000 1.383 89 I CB 1.331 39.075 38.000 -0.426 0.000 1.412 89 I HN 0.489 nan 8.210 nan 0.000 0.531 90 V N 4.383 124.137 119.914 -0.266 0.000 2.283 90 V HA -0.145 3.973 4.120 -0.004 0.000 0.243 90 V C 0.844 176.858 176.094 -0.133 0.000 1.039 90 V CA 1.427 63.619 62.300 -0.180 0.000 1.016 90 V CB -0.455 31.244 31.823 -0.207 0.000 0.650 90 V HN 0.865 nan 8.190 nan 0.000 0.449 91 N N -0.727 117.887 118.700 -0.145 0.000 2.504 91 N HA 0.395 5.132 4.740 -0.004 0.000 0.280 91 N C 0.406 175.849 175.510 -0.112 0.000 1.052 91 N CA 0.290 53.276 53.050 -0.106 0.000 0.887 91 N CB 1.797 40.236 38.487 -0.081 0.000 1.323 91 N HN 0.187 nan 8.380 nan 0.000 0.509 92 A N 2.533 125.293 122.820 -0.099 0.000 2.248 92 A HA -0.021 4.296 4.320 -0.004 0.000 0.210 92 A C 1.111 178.663 177.584 -0.053 0.000 1.174 92 A CA 0.906 52.891 52.037 -0.086 0.000 0.750 92 A CB 0.046 19.001 19.000 -0.074 0.000 0.780 92 A HN 0.731 nan 8.150 nan 0.000 0.478 93 E N -0.540 119.631 120.200 -0.048 0.000 2.511 93 E HA 0.269 4.616 4.350 -0.004 0.000 0.209 93 E C 0.567 177.152 176.600 -0.027 0.000 0.986 93 E CA 0.475 56.858 56.400 -0.029 0.000 0.974 93 E CB 0.077 29.762 29.700 -0.025 0.000 1.030 93 E HN 0.491 nan 8.360 nan 0.000 0.490 94 A N 2.802 125.595 122.820 -0.044 0.000 2.401 94 A HA 0.331 4.649 4.320 -0.004 0.000 0.259 94 A C -1.532 176.032 177.584 -0.033 0.000 1.103 94 A CA -1.043 50.967 52.037 -0.046 0.000 0.789 94 A CB 0.383 19.338 19.000 -0.074 0.000 1.035 94 A HN -0.167 nan 8.150 nan 0.000 0.491 95 P HA -0.064 nan 4.420 nan 0.000 0.218 95 P C 0.502 177.774 177.300 -0.047 0.000 1.149 95 P CA 0.643 63.765 63.100 0.037 0.000 0.817 95 P CB 0.145 31.936 31.700 0.151 0.000 0.785 96 I N 0.974 121.477 120.570 -0.111 0.000 2.325 96 I HA 0.157 4.325 4.170 -0.004 0.000 0.291 96 I C -0.562 175.477 176.117 -0.129 0.000 1.019 96 I CA -0.464 60.732 61.300 -0.173 0.000 1.302 96 I CB 0.525 38.316 38.000 -0.349 0.000 1.401 96 I HN -0.083 nan 8.210 nan 0.000 0.485 97 Q N 7.808 127.563 119.800 -0.076 0.000 2.349 97 Q HA 0.313 4.651 4.340 -0.004 0.000 0.254 97 Q C -0.724 175.221 176.000 -0.092 0.000 0.980 97 Q CA -0.503 55.251 55.803 -0.082 0.000 0.924 97 Q CB 0.939 29.668 28.738 -0.016 0.000 1.209 97 Q HN 0.545 nan 8.270 nan 0.000 0.445 98 R N 2.799 123.172 120.500 -0.211 0.000 2.216 98 R HA 0.232 4.569 4.340 -0.004 0.000 0.332 98 R C -0.502 175.560 176.300 -0.396 0.000 1.056 98 R CA -0.333 55.591 56.100 -0.294 0.000 0.901 98 R CB 0.691 30.745 30.300 -0.410 0.000 1.039 98 R HN 0.540 nan 8.270 nan 0.000 0.456 99 H N 3.274 122.021 119.070 -0.539 0.000 2.562 99 H HA 0.260 4.814 4.556 -0.004 0.000 0.314 99 H C 0.066 175.189 175.328 -0.343 0.000 1.079 99 H CA -0.311 55.438 56.048 -0.498 0.000 1.349 99 H CB 1.770 31.045 29.762 -0.812 0.000 1.432 99 H HN 0.264 nan 8.280 nan 0.000 0.479 100 R N 2.821 123.230 120.500 -0.153 0.000 2.673 100 R HA 0.185 4.523 4.340 -0.004 0.000 0.281 100 R C -1.044 175.238 176.300 -0.031 0.000 0.991 100 R CA -0.625 55.423 56.100 -0.087 0.000 0.896 100 R CB 1.924 32.145 30.300 -0.132 0.000 1.201 100 R HN 0.665 nan 8.270 nan 0.000 0.457 101 C N 4.847 124.141 119.300 -0.010 0.000 2.657 101 C HA 0.157 4.614 4.460 -0.004 0.000 0.404 101 C C 1.994 176.985 174.990 0.002 0.000 1.369 101 C CA -0.033 58.982 59.018 -0.004 0.000 1.665 101 C CB -0.546 27.185 27.740 -0.015 0.000 2.453 101 C HN 1.004 nan 8.230 nan 0.000 0.599 102 R N 2.192 122.692 120.500 0.000 0.000 2.170 102 R HA -0.124 4.213 4.340 -0.004 0.000 0.242 102 R C 1.239 177.545 176.300 0.009 0.000 1.145 102 R CA 2.120 58.221 56.100 0.001 0.000 0.984 102 R CB 0.096 30.396 30.300 -0.000 0.000 0.869 102 R HN 0.798 nan 8.270 nan 0.000 0.455 103 D N -1.375 119.032 120.400 0.011 0.000 2.652 103 D HA -0.038 4.600 4.640 -0.004 0.000 0.261 103 D C 1.709 178.021 176.300 0.021 0.000 1.024 103 D CA 1.118 55.127 54.000 0.015 0.000 0.958 103 D CB -0.100 40.708 40.800 0.013 0.000 1.113 103 D HN 0.406 nan 8.370 nan 0.000 0.471 104 C N -0.302 119.009 119.300 0.019 0.000 2.791 104 C HA 0.619 5.076 4.460 -0.004 0.000 0.270 104 C C 1.796 176.814 174.990 0.047 0.000 1.257 104 C CA 0.288 59.324 59.018 0.030 0.000 1.699 104 C CB -0.214 27.537 27.740 0.019 0.000 1.904 104 C HN 0.427 nan 8.230 nan 0.000 0.603 105 G N 1.189 110.012 108.800 0.039 0.000 2.166 105 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.260 105 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.260 105 G C 0.024 174.960 174.900 0.060 0.000 0.986 105 G CA 0.422 45.570 45.100 0.081 0.000 0.683 105 G HN 0.783 nan 8.290 nan 0.000 0.527 106 V N 1.265 121.094 119.914 -0.141 0.000 2.614 106 V HA 0.237 4.354 4.120 -0.004 0.000 0.291 106 V C 0.948 176.803 176.094 -0.397 0.000 1.049 106 V CA -0.365 61.531 62.300 -0.673 0.000 1.038 106 V CB 0.724 32.144 31.823 -0.672 0.000 0.980 106 V HN 0.433 nan 8.190 nan 0.000 0.481 107 H N 5.573 124.257 119.070 -0.643 0.000 2.690 107 H HA 0.205 4.759 4.556 -0.005 0.000 0.314 107 H C 0.410 175.677 175.328 -0.101 0.000 1.069 107 H CA -0.864 55.074 56.048 -0.184 0.000 1.436 107 H CB 1.207 31.011 29.762 0.070 0.000 1.462 107 H HN 0.518 nan 8.280 nan 0.000 0.511 108 M N 2.723 122.375 119.600 0.087 0.000 2.556 108 M HA 0.049 4.526 4.480 -0.004 0.000 0.264 108 M C 0.018 176.486 176.300 0.280 0.000 1.163 108 M CA 0.990 56.369 55.300 0.131 0.000 1.186 108 M CB -0.018 32.660 32.600 0.131 0.000 1.321 108 M HN 0.581 nan 8.290 nan 0.000 0.485 109 Y N -2.208 118.106 120.300 0.022 0.000 2.597 109 Y HA 0.757 5.305 4.550 -0.003 0.000 0.340 109 Y C -0.238 175.697 175.900 0.059 0.000 1.097 109 Y CA -1.838 56.268 58.100 0.010 0.000 1.037 109 Y CB 0.777 39.207 38.460 -0.049 0.000 1.305 109 Y HN -0.026 nan 8.280 nan 0.000 0.463 110 G N 2.282 111.163 108.800 0.135 0.000 2.335 110 G HA2 0.574 4.532 3.960 -0.004 0.000 0.316 110 G HA3 0.574 4.532 3.960 -0.004 0.000 0.316 110 G C -1.509 173.496 174.900 0.176 0.000 1.129 110 G CA -1.038 44.096 45.100 0.057 0.000 0.899 110 G HN 0.777 nan 8.290 nan 0.000 0.448 111 R N 2.344 122.910 120.500 0.111 0.000 2.637 111 R HA 0.546 4.883 4.340 -0.004 0.000 0.291 111 R C -1.000 175.367 176.300 0.111 0.000 0.963 111 R CA -0.856 55.344 56.100 0.166 0.000 0.901 111 R CB 1.375 31.785 30.300 0.183 0.000 1.160 111 R HN 0.387 nan 8.270 nan 0.000 0.457 112 I N 3.389 124.038 120.570 0.131 0.000 2.307 112 I HA 0.136 4.303 4.170 -0.004 0.000 0.289 112 I C 0.728 176.996 176.117 0.252 0.000 1.021 112 I CA 0.066 61.427 61.300 0.101 0.000 1.224 112 I CB 1.777 39.784 38.000 0.012 0.000 1.376 112 I HN 0.685 nan 8.210 nan 0.000 0.470 113 E N 3.206 123.513 120.200 0.178 0.000 2.250 113 E HA -0.006 4.342 4.350 -0.004 0.000 0.192 113 E C 0.578 177.252 176.600 0.122 0.000 0.986 113 E CA 0.454 56.966 56.400 0.188 0.000 0.849 113 E CB 0.066 29.837 29.700 0.118 0.000 0.797 113 E HN 0.463 nan 8.360 nan 0.000 0.482 114 N N 1.153 119.895 118.700 0.070 0.000 2.401 114 N HA -0.023 4.715 4.740 -0.004 0.000 0.255 114 N C 0.646 176.017 175.510 -0.233 0.000 1.110 114 N CA 0.113 53.146 53.050 -0.027 0.000 0.949 114 N CB 0.506 39.036 38.487 0.072 0.000 1.110 114 N HN -0.051 nan 8.380 nan 0.000 0.490 115 R N 2.402 122.602 120.500 -0.501 0.000 2.303 115 R HA -0.079 4.258 4.340 -0.004 0.000 0.225 115 R C -0.493 175.583 176.300 -0.373 0.000 1.114 115 R CA 0.996 56.531 56.100 -0.942 0.000 1.007 115 R CB 0.265 30.239 30.300 -0.543 0.000 0.861 115 R HN 0.624 nan 8.270 nan 0.000 0.471 116 D N -1.213 119.135 120.400 -0.087 0.000 2.398 116 D HA -0.023 4.614 4.640 -0.004 0.000 0.210 116 D C 0.133 176.599 176.300 0.277 0.000 1.094 116 D CA 0.038 54.097 54.000 0.098 0.000 0.839 116 D CB 0.077 40.904 40.800 0.046 0.000 0.963 116 D HN 0.189 nan 8.370 nan 0.000 0.506 117 H N 1.831 120.989 119.070 0.146 0.000 2.683 117 H HA 0.091 4.645 4.556 -0.004 0.000 0.339 117 H C -1.633 173.735 175.328 0.066 0.000 1.081 117 H CA -1.429 54.724 56.048 0.176 0.000 1.432 117 H CB 1.913 31.789 29.762 0.190 0.000 1.462 117 H HN -0.247 nan 8.280 nan 0.000 0.557 118 P HA -0.155 nan 4.420 nan 0.000 0.217 118 P C 0.506 177.670 177.300 -0.227 0.000 1.148 118 P CA 1.460 64.220 63.100 -0.568 0.000 0.834 118 P CB -0.034 31.424 31.700 -0.403 0.000 0.783 119 F N -4.228 116.005 119.950 0.472 0.000 2.639 119 F HA 0.195 4.719 4.527 -0.005 0.000 0.302 119 F C 0.930 176.861 175.800 0.219 0.000 1.097 119 F CA -0.841 57.344 58.000 0.308 0.000 1.294 119 F CB -0.567 38.689 39.000 0.427 0.000 1.027 119 F HN -0.190 nan 8.300 nan 0.000 0.550 120 Y N 1.313 121.762 120.300 0.248 0.000 2.717 120 Y HA 0.335 4.883 4.550 -0.004 0.000 0.330 120 Y C 1.176 177.143 175.900 0.111 0.000 1.217 120 Y CA 0.611 58.801 58.100 0.150 0.000 1.506 120 Y CB 0.493 39.040 38.460 0.145 0.000 1.268 120 Y HN 0.324 nan 8.280 nan 0.000 0.561 121 G N 4.140 112.588 108.800 -0.586 0.000 2.159 121 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.227 121 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.227 121 G C -1.135 173.670 174.900 -0.160 0.000 0.986 121 G CA -0.035 44.803 45.100 -0.438 0.000 0.651 121 G HN 0.584 nan 8.290 nan 0.000 0.523 122 L N 1.689 122.882 121.223 -0.051 0.000 2.404 122 L HA 0.572 4.909 4.340 -0.004 0.000 0.272 122 L C -0.841 176.058 176.870 0.049 0.000 0.980 122 L CA -1.267 53.580 54.840 0.012 0.000 0.836 122 L CB 1.709 43.822 42.059 0.090 0.000 1.238 122 L HN 0.088 nan 8.230 nan 0.000 0.408 123 D N 2.413 122.817 120.400 0.006 0.000 2.229 123 D HA 0.402 5.040 4.640 -0.004 0.000 0.249 123 D C -0.676 175.618 176.300 -0.010 0.000 1.027 123 D CA -0.032 54.030 54.000 0.103 0.000 0.923 123 D CB 1.566 42.426 40.800 0.100 0.000 1.174 123 D HN 0.073 nan 8.370 nan 0.000 0.443 124 F N 0.806 120.761 119.950 0.008 0.000 2.405 124 F HA 0.272 4.797 4.527 -0.004 0.000 0.355 124 F C 0.455 176.176 175.800 -0.131 0.000 1.121 124 F CA -0.765 57.194 58.000 -0.069 0.000 1.112 124 F CB 1.282 40.223 39.000 -0.098 0.000 1.126 124 F HN -0.043 nan 8.300 nan 0.000 0.481 125 V N 0.651 120.503 119.914 -0.102 0.000 2.735 125 V HA 0.528 4.645 4.120 -0.004 0.000 0.310 125 V C -0.731 175.188 176.094 -0.292 0.000 1.061 125 V CA -0.812 61.390 62.300 -0.163 0.000 0.913 125 V CB 1.805 33.543 31.823 -0.141 0.000 1.005 125 V HN 0.611 nan 8.190 nan 0.000 0.428 126 H N 3.631 122.676 119.070 -0.041 0.000 2.690 126 H HA 0.321 4.874 4.556 -0.005 0.000 0.289 126 H C 1.120 176.341 175.328 -0.179 0.000 1.089 126 H CA 0.498 56.519 56.048 -0.045 0.000 1.299 126 H CB 1.713 31.528 29.762 0.089 0.000 1.405 126 H HN 1.011 nan 8.280 nan 0.000 0.463 127 T N -0.887 113.538 114.554 -0.214 0.000 3.088 127 T HA -0.120 4.227 4.350 -0.004 0.000 0.259 127 T C 1.389 175.857 174.700 -0.387 0.000 1.122 127 T CA 0.279 62.025 62.100 -0.590 0.000 1.095 127 T CB 0.048 68.248 68.868 -1.114 0.000 0.930 127 T HN 0.676 nan 8.240 nan 0.000 0.508 128 E N 1.334 121.474 120.200 -0.101 0.000 2.455 128 E HA -0.074 4.273 4.350 -0.004 0.000 0.202 128 E C 1.506 178.140 176.600 0.057 0.000 1.045 128 E CA 0.542 56.964 56.400 0.037 0.000 0.872 128 E CB -0.583 29.227 29.700 0.183 0.000 0.792 128 E HN 0.543 nan 8.360 nan 0.000 0.542 129 L N 0.954 122.177 121.223 -0.000 0.000 2.627 129 L HA 0.164 4.502 4.340 -0.004 0.000 0.232 129 L C 0.757 177.667 176.870 0.065 0.000 1.150 129 L CA -0.254 54.597 54.840 0.018 0.000 0.917 129 L CB 0.395 42.427 42.059 -0.044 0.000 1.104 129 L HN -0.002 nan 8.230 nan 0.000 0.445 130 S N -1.094 114.648 115.700 0.069 0.000 2.500 130 S HA 0.236 4.703 4.470 -0.004 0.000 0.301 130 S C 0.471 175.217 174.600 0.243 0.000 1.092 130 S CA -0.735 57.582 58.200 0.196 0.000 1.030 130 S CB 1.476 64.817 63.200 0.236 0.000 1.031 130 S HN 0.092 nan 8.310 nan 0.000 0.483 131 D N 2.384 122.946 120.400 0.270 0.000 2.183 131 D HA 0.010 4.647 4.640 -0.004 0.000 0.203 131 D C 0.079 176.510 176.300 0.219 0.000 0.969 131 D CA 1.101 55.223 54.000 0.203 0.000 0.842 131 D CB -0.008 40.889 40.800 0.162 0.000 0.957 131 D HN 0.632 nan 8.370 nan 0.000 0.484 132 E N 1.478 121.861 120.200 0.305 0.000 2.373 132 E HA 0.155 4.502 4.350 -0.004 0.000 0.267 132 E C -0.153 176.612 176.600 0.275 0.000 1.032 132 E CA 0.030 56.601 56.400 0.286 0.000 0.889 132 E CB 0.702 30.608 29.700 0.344 0.000 0.984 132 E HN -0.024 nan 8.360 nan 0.000 0.425 133 D N 0.439 120.896 120.400 0.095 0.000 2.340 133 D HA 0.499 5.136 4.640 -0.004 0.000 0.251 133 D C 0.987 177.043 176.300 -0.407 0.000 1.080 133 D CA 0.228 54.214 54.000 -0.023 0.000 0.971 133 D CB 1.586 42.381 40.800 -0.009 0.000 1.137 133 D HN 0.556 nan 8.370 nan 0.000 0.475 134 G N -0.062 108.418 108.800 -0.532 0.000 2.192 134 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.193 134 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.193 134 G C -0.234 173.900 174.900 -1.277 0.000 0.999 134 G CA -0.625 43.923 45.100 -0.921 0.000 0.659 134 G HN 0.376 nan 8.290 nan 0.000 0.503 135 W N 1.624 122.403 121.300 -0.868 0.000 2.123 135 W HA 0.556 5.215 4.660 -0.001 0.000 0.351 135 W C 1.255 177.645 176.519 -0.216 0.000 1.292 135 W CA 0.368 57.458 57.345 -0.426 0.000 1.263 135 W CB 0.355 29.699 29.460 -0.193 0.000 1.165 135 W HN 0.108 nan 8.180 nan 0.000 0.590 136 S N 1.658 117.462 115.700 0.173 0.000 2.673 136 S HA 0.200 4.668 4.470 -0.004 0.000 0.308 136 S C 0.327 174.973 174.600 0.077 0.000 1.246 136 S CA -0.314 57.945 58.200 0.099 0.000 1.077 136 S CB -0.352 62.908 63.200 0.101 0.000 0.814 136 S HN 0.518 nan 8.310 nan 0.000 0.503 137 A N 7.606 130.453 122.820 0.046 0.000 2.498 137 A HA 0.387 4.704 4.320 -0.004 0.000 0.239 137 A C -1.935 175.671 177.584 0.036 0.000 1.068 137 A CA -1.193 50.865 52.037 0.035 0.000 0.766 137 A CB -0.278 18.739 19.000 0.029 0.000 1.003 137 A HN 0.567 nan 8.150 nan 0.000 0.497 138 P HA 0.049 nan 4.420 nan 0.000 0.266 138 P C -0.130 177.189 177.300 0.032 0.000 1.193 138 P CA 0.483 63.572 63.100 -0.018 0.000 0.770 138 P CB 0.663 32.328 31.700 -0.058 0.000 0.836 139 E N 0.570 120.802 120.200 0.052 0.000 2.505 139 E HA 0.159 4.507 4.350 -0.004 0.000 0.212 139 E C 0.166 176.994 176.600 0.380 0.000 0.825 139 E CA 0.232 56.770 56.400 0.230 0.000 1.333 139 E CB 0.424 30.364 29.700 0.399 0.000 1.319 139 E HN 0.570 nan 8.360 nan 0.000 0.658 140 F N -1.023 119.013 119.950 0.144 0.000 3.052 140 F HA 0.748 5.272 4.527 -0.004 0.000 0.323 140 F C -1.686 174.180 175.800 0.110 0.000 1.178 140 F CA -1.692 56.375 58.000 0.112 0.000 0.892 140 F CB 0.875 40.012 39.000 0.229 0.000 1.416 140 F HN -0.247 nan 8.300 nan 0.000 0.488 141 A N 0.995 123.956 122.820 0.235 0.000 2.287 141 A HA 0.882 5.200 4.320 -0.004 0.000 0.317 141 A C -0.749 177.093 177.584 0.430 0.000 1.220 141 A CA -0.232 51.906 52.037 0.169 0.000 0.835 141 A CB 0.440 19.437 19.000 -0.005 0.000 1.180 141 A HN 1.529 nan 8.150 nan 0.000 0.500 142 A N 1.461 124.543 122.820 0.436 0.000 2.312 142 A HA 0.752 5.070 4.320 -0.004 0.000 0.326 142 A C -0.199 177.652 177.584 0.445 0.000 1.172 142 A CA -0.539 51.741 52.037 0.406 0.000 0.821 142 A CB -0.368 18.879 19.000 0.412 0.000 1.166 142 A HN 1.567 nan 8.150 nan 0.000 0.493 143 F N 0.733 120.844 119.950 0.269 0.000 3.039 143 F HA -0.222 4.302 4.527 -0.005 0.000 0.287 143 F C 1.350 177.236 175.800 0.143 0.000 0.956 143 F CA 0.628 58.728 58.000 0.167 0.000 0.971 143 F CB -2.282 36.785 39.000 0.112 0.000 0.943 143 F HN 0.279 nan 8.300 nan 0.000 0.766 144 V N -0.058 120.033 119.914 0.296 0.000 2.252 144 V HA -0.374 3.743 4.120 -0.004 0.000 0.249 144 V C 2.154 178.341 176.094 0.155 0.000 1.056 144 V CA 2.568 65.042 62.300 0.290 0.000 1.022 144 V CB -0.635 31.353 31.823 0.275 0.000 0.641 144 V HN 0.736 nan 8.190 nan 0.000 0.445 145 S N -0.292 115.489 115.700 0.136 0.000 2.474 145 S HA -0.124 4.343 4.470 -0.004 0.000 0.235 145 S C 1.772 176.406 174.600 0.057 0.000 0.997 145 S CA 1.282 59.534 58.200 0.087 0.000 0.949 145 S CB -0.422 62.831 63.200 0.087 0.000 0.766 145 S HN 0.549 nan 8.310 nan 0.000 0.517 146 S N 2.276 118.021 115.700 0.075 0.000 2.603 146 S HA 0.142 4.609 4.470 -0.004 0.000 0.229 146 S C 1.690 176.256 174.600 -0.057 0.000 0.972 146 S CA 0.772 58.987 58.200 0.024 0.000 0.935 146 S CB -0.787 62.441 63.200 0.045 0.000 0.769 146 S HN 0.845 nan 8.310 nan 0.000 0.536 147 I N -0.646 119.860 120.570 -0.107 0.000 2.315 147 I HA -0.087 4.081 4.170 -0.004 0.000 0.248 147 I C 1.906 177.966 176.117 -0.095 0.000 1.117 147 I CA 1.135 62.330 61.300 -0.176 0.000 1.404 147 I CB -0.558 37.244 38.000 -0.331 0.000 1.071 147 I HN 0.118 nan 8.210 nan 0.000 0.419 148 I N 1.918 122.458 120.570 -0.049 0.000 2.181 148 I HA -0.322 3.845 4.170 -0.004 0.000 0.247 148 I C 2.461 178.559 176.117 -0.032 0.000 1.081 148 I CA 1.887 63.170 61.300 -0.027 0.000 1.340 148 I CB -0.598 37.399 38.000 -0.005 0.000 1.036 148 I HN 0.351 nan 8.210 nan 0.000 0.417 149 E N 0.213 120.392 120.200 -0.035 0.000 2.472 149 E HA -0.113 4.234 4.350 -0.004 0.000 0.200 149 E C 1.309 177.879 176.600 -0.049 0.000 1.046 149 E CA 1.122 57.500 56.400 -0.036 0.000 0.871 149 E CB -0.017 29.663 29.700 -0.034 0.000 0.806 149 E HN 0.541 nan 8.360 nan 0.000 0.533 150 S N -1.237 114.424 115.700 -0.064 0.000 2.601 150 S HA 0.414 4.881 4.470 -0.004 0.000 0.244 150 S C 1.050 175.613 174.600 -0.061 0.000 1.001 150 S CA -0.071 58.088 58.200 -0.069 0.000 0.984 150 S CB 1.216 64.362 63.200 -0.090 0.000 0.842 150 S HN 0.302 nan 8.310 nan 0.000 0.474 151 G N 0.544 109.315 108.800 -0.048 0.000 2.192 151 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.193 151 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.193 151 G C -0.105 174.775 174.900 -0.034 0.000 0.999 151 G CA -0.317 44.760 45.100 -0.038 0.000 0.659 151 G HN 0.488 nan 8.290 nan 0.000 0.503 152 V N 1.361 121.253 119.914 -0.038 0.000 2.488 152 V HA 0.406 4.523 4.120 -0.004 0.000 0.277 152 V C 0.562 176.648 176.094 -0.014 0.000 1.046 152 V CA -0.145 62.139 62.300 -0.027 0.000 0.986 152 V CB 1.489 33.291 31.823 -0.035 0.000 0.989 152 V HN 0.375 nan 8.190 nan 0.000 0.475 153 D N 6.153 126.549 120.400 -0.006 0.000 2.383 153 D HA 0.201 4.839 4.640 -0.004 0.000 0.252 153 D C -1.448 174.856 176.300 0.006 0.000 1.166 153 D CA -1.235 52.765 54.000 -0.001 0.000 0.879 153 D CB 1.562 42.362 40.800 -0.000 0.000 1.164 153 D HN 0.276 nan 8.370 nan 0.000 0.462 154 P HA -0.249 nan 4.420 nan 0.000 0.218 154 P C 1.048 178.357 177.300 0.015 0.000 1.152 154 P CA 1.358 64.466 63.100 0.012 0.000 0.857 154 P CB 0.026 31.733 31.700 0.010 0.000 0.787 155 S N -1.551 114.156 115.700 0.012 0.000 2.481 155 S HA -0.064 4.404 4.470 -0.004 0.000 0.231 155 S C 1.850 176.459 174.600 0.015 0.000 0.996 155 S CA 0.539 58.746 58.200 0.012 0.000 0.942 155 S CB -0.679 62.526 63.200 0.009 0.000 0.768 155 S HN 0.115 nan 8.310 nan 0.000 0.520 156 R N -0.100 120.411 120.500 0.018 0.000 2.313 156 R HA 0.246 4.584 4.340 -0.004 0.000 0.199 156 R C 1.353 177.674 176.300 0.035 0.000 0.958 156 R CA 0.211 56.326 56.100 0.024 0.000 1.047 156 R CB -0.113 30.200 30.300 0.022 0.000 0.955 156 R HN 0.439 nan 8.270 nan 0.000 0.481 157 M N -0.287 119.335 119.600 0.036 0.000 2.193 157 M HA -0.088 4.389 4.480 -0.004 0.000 0.265 157 M C 1.851 178.176 176.300 0.042 0.000 1.071 157 M CA 1.216 56.546 55.300 0.050 0.000 1.140 157 M CB -0.791 31.838 32.600 0.049 0.000 1.369 157 M HN 0.133 nan 8.290 nan 0.000 0.423 158 E N 0.537 120.754 120.200 0.029 0.000 2.147 158 E HA -0.207 4.140 4.350 -0.004 0.000 0.199 158 E C 1.847 178.457 176.600 0.018 0.000 1.005 158 E CA 1.689 58.102 56.400 0.020 0.000 0.810 158 E CB 0.189 29.898 29.700 0.015 0.000 0.736 158 E HN 0.466 nan 8.360 nan 0.000 0.460 159 A N 0.804 123.636 122.820 0.021 0.000 1.903 159 A HA -0.079 4.238 4.320 -0.004 0.000 0.213 159 A C 2.134 179.731 177.584 0.021 0.000 1.185 159 A CA 1.034 53.081 52.037 0.017 0.000 0.628 159 A CB -0.501 18.510 19.000 0.018 0.000 0.830 159 A HN 0.417 nan 8.150 nan 0.000 0.446 160 I N -1.705 118.890 120.570 0.041 0.000 2.252 160 I HA -0.139 4.028 4.170 -0.004 0.000 0.245 160 I C 2.148 178.282 176.117 0.027 0.000 1.102 160 I CA 1.553 62.887 61.300 0.056 0.000 1.385 160 I CB -0.354 37.725 38.000 0.131 0.000 1.064 160 I HN 0.113 nan 8.210 nan 0.000 0.414 161 R N 1.321 121.841 120.500 0.032 0.000 2.096 161 R HA -0.075 4.263 4.340 -0.004 0.000 0.235 161 R C 2.456 178.744 176.300 -0.021 0.000 1.127 161 R CA 1.514 57.616 56.100 0.003 0.000 0.968 161 R CB -0.656 29.651 30.300 0.011 0.000 0.861 161 R HN 0.601 nan 8.270 nan 0.000 0.440 162 A N 1.098 123.912 122.820 -0.011 0.000 1.930 162 A HA -0.184 4.134 4.320 -0.004 0.000 0.217 162 A C 2.128 179.697 177.584 -0.024 0.000 1.175 162 A CA 1.400 53.428 52.037 -0.016 0.000 0.627 162 A CB -0.316 18.680 19.000 -0.007 0.000 0.815 162 A HN 0.107 nan 8.150 nan 0.000 0.443 163 R N 0.147 120.633 120.500 -0.024 0.000 2.066 163 R HA 0.029 4.366 4.340 -0.004 0.000 0.232 163 R C 1.848 178.114 176.300 -0.058 0.000 1.131 163 R CA 1.619 57.699 56.100 -0.034 0.000 0.955 163 R CB -0.924 29.360 30.300 -0.027 0.000 0.851 163 R HN 0.486 nan 8.270 nan 0.000 0.432 164 L N 0.185 121.357 121.223 -0.086 0.000 2.017 164 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 164 L C 2.649 179.469 176.870 -0.082 0.000 1.073 164 L CA 1.742 56.510 54.840 -0.119 0.000 0.745 164 L CB -0.492 41.462 42.059 -0.175 0.000 0.894 164 L HN 0.174 nan 8.230 nan 0.000 0.432 165 R N 0.399 120.857 120.500 -0.069 0.000 2.103 165 R HA -0.234 4.103 4.340 -0.004 0.000 0.242 165 R C 2.176 178.455 176.300 -0.036 0.000 1.142 165 R CA 1.979 58.047 56.100 -0.053 0.000 0.960 165 R CB -0.495 29.777 30.300 -0.046 0.000 0.858 165 R HN 0.602 nan 8.270 nan 0.000 0.439 166 E N 0.919 121.100 120.200 -0.032 0.000 2.347 166 E HA -0.133 4.214 4.350 -0.004 0.000 0.196 166 E C 1.672 178.259 176.600 -0.023 0.000 1.008 166 E CA 0.711 57.097 56.400 -0.023 0.000 0.852 166 E CB -0.136 29.552 29.700 -0.018 0.000 0.783 166 E HN 0.339 nan 8.360 nan 0.000 0.505 167 L N 0.396 121.600 121.223 -0.033 0.000 2.554 167 L HA 0.160 4.497 4.340 -0.004 0.000 0.226 167 L C 1.317 178.175 176.870 -0.020 0.000 1.137 167 L CA 0.542 55.363 54.840 -0.031 0.000 0.863 167 L CB -0.101 41.929 42.059 -0.049 0.000 0.985 167 L HN 0.496 nan 8.230 nan 0.000 0.451 168 G N 0.787 109.576 108.800 -0.019 0.000 2.160 168 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.244 168 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.244 168 G C 0.010 174.915 174.900 0.009 0.000 1.022 168 G CA -0.241 44.858 45.100 -0.002 0.000 0.741 168 G HN 0.237 nan 8.290 nan 0.000 0.508 169 L N 0.695 121.908 121.223 -0.017 0.000 2.384 169 L HA 0.421 4.758 4.340 -0.004 0.000 0.261 169 L C 0.243 177.084 176.870 -0.048 0.000 1.024 169 L CA -0.855 53.980 54.840 -0.008 0.000 0.899 169 L CB 1.444 43.464 42.059 -0.064 0.000 1.243 169 L HN 0.251 nan 8.230 nan 0.000 0.449 170 E N 6.640 126.812 120.200 -0.048 0.000 2.299 170 E HA 0.168 4.516 4.350 -0.004 0.000 0.272 170 E C -2.252 174.058 176.600 -0.482 0.000 1.043 170 E CA -1.629 54.617 56.400 -0.256 0.000 0.895 170 E CB 0.807 30.341 29.700 -0.278 0.000 1.011 170 E HN 0.142 nan 8.360 nan 0.000 0.432 171 P HA 0.022 nan 4.420 nan 0.000 0.271 171 P C -1.298 175.756 177.300 -0.409 0.000 1.226 171 P CA 0.241 63.187 63.100 -0.257 0.000 0.765 171 P CB 0.134 31.767 31.700 -0.112 0.000 0.835 172 Y N 0.769 121.122 120.300 0.090 0.000 2.477 172 Y HA 0.213 4.760 4.550 -0.005 0.000 0.347 172 Y C 1.162 177.061 175.900 -0.002 0.000 0.981 172 Y CA -0.742 57.366 58.100 0.013 0.000 1.033 172 Y CB 1.373 39.808 38.460 -0.042 0.000 1.245 172 Y HN 0.246 nan 8.280 nan 0.000 0.455 173 D N 1.009 121.487 120.400 0.130 0.000 2.340 173 D HA 0.282 4.920 4.640 -0.004 0.000 0.220 173 D C 0.614 176.842 176.300 -0.121 0.000 1.039 173 D CA 0.586 54.618 54.000 0.054 0.000 0.866 173 D CB 0.460 41.307 40.800 0.078 0.000 0.913 173 D HN 0.568 nan 8.370 nan 0.000 0.523 174 A N -0.482 122.161 122.820 -0.294 0.000 3.886 174 A HA 0.600 4.917 4.320 -0.004 0.000 0.217 174 A C -0.169 176.958 177.584 -0.760 0.000 0.876 174 A CA -0.526 51.063 52.037 -0.746 0.000 0.726 174 A CB 0.206 19.005 19.000 -0.335 0.000 1.479 174 A HN 0.017 nan 8.150 nan 0.000 0.792 175 L N 0.825 121.717 121.223 -0.551 0.000 2.482 175 L HA 0.349 4.686 4.340 -0.004 0.000 0.242 175 L C 1.196 177.760 176.870 -0.510 0.000 1.210 175 L CA -0.174 54.495 54.840 -0.285 0.000 0.819 175 L CB 0.648 42.645 42.059 -0.104 0.000 1.203 175 L HN 0.860 nan 8.230 nan 0.000 0.495 176 S N -0.593 114.607 115.700 -0.834 0.000 2.584 176 S HA 0.145 4.613 4.470 -0.004 0.000 0.270 176 S C -1.935 172.182 174.600 -0.806 0.000 1.346 176 S CA -1.035 56.381 58.200 -1.307 0.000 1.018 176 S CB 0.839 63.113 63.200 -1.543 0.000 0.899 176 S HN 0.370 nan 8.310 nan 0.000 0.542 177 P HA -0.076 nan 4.420 nan 0.000 0.215 177 P C -1.475 175.654 177.300 -0.285 0.000 1.163 177 P CA 1.609 64.465 63.100 -0.408 0.000 0.894 177 P CB -1.306 30.209 31.700 -0.309 0.000 0.791 178 P HA -0.135 nan 4.420 nan 0.000 0.216 178 P C 1.577 178.766 177.300 -0.185 0.000 1.150 178 P CA 1.262 64.254 63.100 -0.179 0.000 0.843 178 P CB -0.449 31.168 31.700 -0.138 0.000 0.787 179 L N -2.256 118.824 121.223 -0.238 0.000 2.095 179 L HA -0.094 4.243 4.340 -0.004 0.000 0.204 179 L C 2.421 179.223 176.870 -0.114 0.000 1.080 179 L CA 1.129 55.865 54.840 -0.175 0.000 0.759 179 L CB -0.693 41.288 42.059 -0.129 0.000 0.914 179 L HN -0.013 nan 8.230 nan 0.000 0.439 180 M N -0.440 119.066 119.600 -0.157 0.000 2.117 180 M HA -0.210 4.268 4.480 -0.004 0.000 0.262 180 M C 1.810 178.060 176.300 -0.084 0.000 1.065 180 M CA 1.646 56.882 55.300 -0.107 0.000 1.114 180 M CB -1.172 31.336 32.600 -0.153 0.000 1.361 180 M HN 0.172 nan 8.290 nan 0.000 0.408 181 D N 0.666 121.004 120.400 -0.104 0.000 2.123 181 D HA -0.072 4.565 4.640 -0.004 0.000 0.196 181 D C 2.045 178.307 176.300 -0.064 0.000 0.992 181 D CA 1.710 55.664 54.000 -0.077 0.000 0.833 181 D CB -0.197 40.553 40.800 -0.083 0.000 0.954 181 D HN 0.335 nan 8.370 nan 0.000 0.455 182 A N 0.681 123.449 122.820 -0.086 0.000 1.877 182 A HA -0.164 4.153 4.320 -0.004 0.000 0.216 182 A C 2.362 179.896 177.584 -0.083 0.000 1.186 182 A CA 1.075 53.057 52.037 -0.092 0.000 0.620 182 A CB -0.787 18.125 19.000 -0.146 0.000 0.822 182 A HN 0.209 nan 8.150 nan 0.000 0.443 183 I N -0.116 120.395 120.570 -0.098 0.000 2.091 183 I HA -0.363 3.804 4.170 -0.004 0.000 0.239 183 I C 3.003 179.130 176.117 0.017 0.000 1.061 183 I CA 1.458 62.728 61.300 -0.050 0.000 1.317 183 I CB -0.616 37.394 38.000 0.016 0.000 1.031 183 I HN 0.370 nan 8.210 nan 0.000 0.401 184 A N 0.323 123.143 122.820 0.001 0.000 1.940 184 A HA -0.224 4.093 4.320 -0.004 0.000 0.219 184 A C 2.354 179.943 177.584 0.008 0.000 1.176 184 A CA 2.577 54.616 52.037 0.003 0.000 0.631 184 A CB -1.136 17.856 19.000 -0.013 0.000 0.814 184 A HN 0.473 nan 8.150 nan 0.000 0.446 185 T N -1.509 113.050 114.554 0.009 0.000 2.821 185 T HA -0.137 4.210 4.350 -0.004 0.000 0.267 185 T C 1.887 176.602 174.700 0.026 0.000 1.046 185 T CA 1.340 63.445 62.100 0.009 0.000 1.139 185 T CB -0.413 68.457 68.868 0.003 0.000 0.871 185 T HN 0.703 nan 8.240 nan 0.000 0.454 186 H N 1.073 120.114 119.070 -0.048 0.000 2.307 186 H HA 0.041 4.595 4.556 -0.004 0.000 0.303 186 H C 2.286 177.594 175.328 -0.033 0.000 1.073 186 H CA 1.292 57.315 56.048 -0.041 0.000 1.338 186 H CB -0.345 29.381 29.762 -0.060 0.000 1.389 186 H HN 0.298 nan 8.280 nan 0.000 0.503 187 I N 1.310 121.904 120.570 0.039 0.000 2.113 187 I HA -0.355 3.812 4.170 -0.004 0.000 0.242 187 I C 3.019 179.099 176.117 -0.061 0.000 1.064 187 I CA 1.555 62.843 61.300 -0.020 0.000 1.320 187 I CB -0.553 37.457 38.000 0.018 0.000 1.028 187 I HN 0.286 nan 8.210 nan 0.000 0.406 188 A N 0.158 122.953 122.820 -0.041 0.000 1.978 188 A HA -0.230 4.088 4.320 -0.004 0.000 0.220 188 A C 2.324 179.872 177.584 -0.061 0.000 1.170 188 A CA 1.768 53.780 52.037 -0.042 0.000 0.636 188 A CB -0.439 18.544 19.000 -0.027 0.000 0.810 188 A HN 0.395 nan 8.150 nan 0.000 0.448 189 K N -1.015 119.330 120.400 -0.091 0.000 2.116 189 K HA 0.022 4.340 4.320 -0.004 0.000 0.203 189 K C 2.250 178.779 176.600 -0.117 0.000 1.052 189 K CA 0.784 57.014 56.287 -0.096 0.000 0.952 189 K CB -0.109 32.330 32.500 -0.102 0.000 0.729 189 K HN 0.343 nan 8.250 nan 0.000 0.446 190 R N 0.465 120.858 120.500 -0.179 0.000 2.152 190 R HA -0.089 4.248 4.340 -0.004 0.000 0.232 190 R C 2.291 178.540 176.300 -0.084 0.000 1.117 190 R CA 1.733 57.744 56.100 -0.149 0.000 0.981 190 R CB -0.044 30.138 30.300 -0.197 0.000 0.870 190 R HN 0.198 nan 8.270 nan 0.000 0.451 191 S N -1.962 113.696 115.700 -0.069 0.000 2.502 191 S HA 0.150 4.617 4.470 -0.004 0.000 0.215 191 S C 1.331 175.909 174.600 -0.036 0.000 1.009 191 S CA 0.439 58.613 58.200 -0.044 0.000 0.908 191 S CB 1.169 64.347 63.200 -0.036 0.000 0.801 191 S HN 0.433 nan 8.310 nan 0.000 0.505 192 G N 0.711 109.487 108.800 -0.040 0.000 2.175 192 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.244 192 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.244 192 G C 1.011 175.895 174.900 -0.026 0.000 0.982 192 G CA 0.146 45.227 45.100 -0.031 0.000 0.641 192 G HN 1.206 nan 8.290 nan 0.000 0.527 193 A N -0.706 122.098 122.820 -0.027 0.000 2.019 193 A HA 0.525 4.843 4.320 -0.004 0.000 0.219 193 A C 1.170 178.741 177.584 -0.021 0.000 1.164 193 A CA 1.425 53.449 52.037 -0.022 0.000 0.644 193 A CB -0.007 18.981 19.000 -0.020 0.000 0.805 193 A HN 0.854 nan 8.150 nan 0.000 0.449 194 L N -1.199 120.009 121.223 -0.025 0.000 2.381 194 L HA 0.619 4.956 4.340 -0.004 0.000 0.268 194 L C 0.492 177.347 176.870 -0.025 0.000 0.997 194 L CA -1.011 53.815 54.840 -0.023 0.000 0.818 194 L CB 1.818 43.864 42.059 -0.022 0.000 1.310 194 L HN 0.194 nan 8.230 nan 0.000 0.416 195 A N 2.583 125.392 122.820 -0.019 0.000 2.583 195 A HA 0.440 4.758 4.320 -0.004 0.000 0.231 195 A C 0.763 178.335 177.584 -0.020 0.000 1.065 195 A CA 0.762 52.788 52.037 -0.018 0.000 0.760 195 A CB -0.186 18.806 19.000 -0.013 0.000 1.001 195 A HN 1.643 nan 8.150 nan 0.000 0.509 196 A N 0.000 122.809 122.820 -0.018 0.000 2.254 196 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 196 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 196 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486