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 1vqo_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.867 175.800 0.112 0.000 0.967 10 F CA 0.000 58.071 58.000 0.118 0.000 1.383 10 F CB 0.000 39.078 39.000 0.130 0.000 1.145 11 H N 1.805 120.159 119.070 -1.194 0.000 2.423 11 H HA 0.037 4.593 4.556 -0.000 0.000 0.297 11 H C 1.650 176.801 175.328 -0.294 0.000 1.075 11 H CA 1.751 57.384 56.048 -0.693 0.000 1.342 11 H CB -0.667 28.546 29.762 -0.915 0.000 1.395 11 H HN 0.724 nan 8.280 nan 0.000 0.530 12 E N 0.564 120.183 120.200 -0.968 0.000 2.077 12 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 12 E C 1.136 177.589 176.600 -0.245 0.000 0.989 12 E CA 0.966 57.016 56.400 -0.584 0.000 0.800 12 E CB 0.150 29.529 29.700 -0.534 0.000 0.746 12 E HN 0.262 nan 8.360 nan 0.000 0.452 13 M N 0.251 119.761 119.600 -0.150 0.000 2.571 13 M HA 0.147 4.627 4.480 -0.000 0.000 0.235 13 M C 0.890 177.216 176.300 0.044 0.000 1.216 13 M CA 0.426 55.715 55.300 -0.017 0.000 0.979 13 M CB 0.392 33.017 32.600 0.041 0.000 1.616 13 M HN 0.052 nan 8.290 nan 0.000 0.469 14 R N 0.515 120.999 120.500 -0.026 0.000 2.507 14 R HA 0.141 4.481 4.340 -0.000 0.000 0.230 14 R C 0.072 176.317 176.300 -0.091 0.000 0.897 14 R CA 0.153 56.236 56.100 -0.028 0.000 1.006 14 R CB 0.710 31.058 30.300 0.080 0.000 1.341 14 R HN 0.544 nan 8.270 nan 0.000 0.604 15 E N 3.371 123.516 120.200 -0.092 0.000 2.351 15 E HA 0.194 4.544 4.350 -0.000 0.000 0.266 15 E C -2.327 174.141 176.600 -0.220 0.000 1.031 15 E CA -1.947 54.393 56.400 -0.100 0.000 0.911 15 E CB 0.191 29.866 29.700 -0.042 0.000 0.986 15 E HN -0.126 nan 8.360 nan 0.000 0.446 16 P HA -0.105 nan 4.420 nan 0.000 0.272 16 P C -0.557 176.232 177.300 -0.852 0.000 1.239 16 P CA 0.307 63.029 63.100 -0.629 0.000 0.807 16 P CB 0.379 31.610 31.700 -0.782 0.000 0.951 17 R N -1.040 119.019 120.500 -0.735 0.000 2.765 17 R HA 0.477 4.817 4.340 -0.000 0.000 0.277 17 R C -1.588 174.604 176.300 -0.180 0.000 1.028 17 R CA -0.866 54.990 56.100 -0.407 0.000 0.860 17 R CB 0.340 30.535 30.300 -0.176 0.000 1.270 17 R HN 0.171 nan 8.270 nan 0.000 0.484 18 I N 2.076 122.659 120.570 0.023 0.000 2.312 18 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 18 I C 1.295 177.407 176.117 -0.009 0.000 1.031 18 I CA -0.100 61.231 61.300 0.051 0.000 1.293 18 I CB 1.606 39.687 38.000 0.135 0.000 1.403 18 I HN 0.858 nan 8.210 nan 0.000 0.484 19 E N 7.449 127.614 120.200 -0.059 0.000 2.060 19 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 19 E C 0.057 176.638 176.600 -0.032 0.000 0.974 19 E CA 0.759 57.124 56.400 -0.058 0.000 0.808 19 E CB 0.514 30.138 29.700 -0.126 0.000 0.768 19 E HN 0.681 nan 8.360 nan 0.000 0.453 20 K N -1.084 119.287 120.400 -0.048 0.000 2.587 20 K HA 0.408 4.728 4.320 -0.000 0.000 0.276 20 K C -1.564 174.989 176.600 -0.079 0.000 0.956 20 K CA -0.872 55.383 56.287 -0.053 0.000 0.857 20 K CB 2.116 34.583 32.500 -0.055 0.000 1.431 20 K HN -0.127 nan 8.250 nan 0.000 0.420 21 V N 2.200 122.058 119.914 -0.093 0.000 2.350 21 V HA 0.272 4.392 4.120 -0.000 0.000 0.285 21 V C -0.769 175.205 176.094 -0.200 0.000 1.014 21 V CA -0.787 61.432 62.300 -0.134 0.000 0.831 21 V CB 1.503 33.275 31.823 -0.085 0.000 1.000 21 V HN 0.584 nan 8.190 nan 0.000 0.433 22 V N 6.347 126.136 119.914 -0.207 0.000 2.333 22 V HA 0.363 4.483 4.120 -0.000 0.000 0.274 22 V C 0.064 176.025 176.094 -0.222 0.000 1.028 22 V CA -0.581 61.600 62.300 -0.199 0.000 0.851 22 V CB 1.581 33.305 31.823 -0.165 0.000 1.000 22 V HN 0.700 nan 8.190 nan 0.000 0.456 23 V N 3.152 122.917 119.914 -0.249 0.000 2.370 23 V HA 0.722 4.842 4.120 -0.000 0.000 0.279 23 V C -0.351 175.696 176.094 -0.078 0.000 1.029 23 V CA -0.215 61.950 62.300 -0.224 0.000 0.870 23 V CB 1.247 32.834 31.823 -0.394 0.000 0.984 23 V HN 0.994 nan 8.190 nan 0.000 0.451 24 H N 5.554 124.528 119.070 -0.159 0.000 2.961 24 H HA 0.609 5.165 4.556 -0.000 0.000 0.371 24 H C -1.952 173.318 175.328 -0.096 0.000 1.190 24 H CA -1.485 54.491 56.048 -0.120 0.000 1.138 24 H CB 2.358 32.052 29.762 -0.113 0.000 1.816 24 H HN 0.717 nan 8.280 nan 0.000 0.551 25 M N 3.070 122.198 119.600 -0.786 0.000 2.023 25 M HA 0.274 4.754 4.480 -0.000 0.000 0.325 25 M C 0.367 176.167 176.300 -0.834 0.000 0.963 25 M CA -0.743 54.151 55.300 -0.676 0.000 0.928 25 M CB 1.768 34.185 32.600 -0.303 0.000 1.429 25 M HN 0.806 nan 8.290 nan 0.000 0.404 26 G N 4.372 112.680 108.800 -0.821 0.000 2.519 26 G HA2 0.432 4.392 3.960 -0.000 0.000 0.306 26 G HA3 0.432 4.392 3.960 -0.000 0.000 0.306 26 G C 0.355 175.146 174.900 -0.181 0.000 0.965 26 G CA -0.285 44.653 45.100 -0.270 0.000 1.291 26 G HN 0.714 nan 8.290 nan 0.000 0.450 27 I N 1.643 122.087 120.570 -0.210 0.000 5.955 27 I HA 0.482 4.652 4.170 -0.000 0.000 0.214 27 I C 1.732 177.678 176.117 -0.286 0.000 0.896 27 I CA 0.220 61.361 61.300 -0.265 0.000 1.593 27 I CB 0.370 38.160 38.000 -0.349 0.000 1.367 27 I HN 0.467 nan 8.210 nan 0.000 0.446 28 G N -0.405 108.110 108.800 -0.475 0.000 4.806 28 G HA2 0.292 4.252 3.960 -0.000 0.000 0.222 28 G HA3 0.292 4.252 3.960 -0.000 0.000 0.222 28 G C -0.548 174.186 174.900 -0.276 0.000 0.789 28 G CA -0.068 44.849 45.100 -0.305 0.000 1.154 28 G HN 0.844 nan 8.290 nan 0.000 0.693 36 N N 1.581 120.287 118.700 0.009 0.000 2.314 36 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 36 N C 1.417 176.924 175.510 -0.005 0.000 1.007 36 N CA 2.125 55.179 53.050 0.007 0.000 0.883 36 N CB -0.614 37.885 38.487 0.021 0.000 0.969 36 N HN 1.010 nan 8.380 nan 0.000 0.441 37 A N 0.769 123.579 122.820 -0.018 0.000 2.168 37 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 37 A C 2.047 179.610 177.584 -0.036 0.000 1.152 37 A CA 0.607 52.625 52.037 -0.031 0.000 0.716 37 A CB -0.428 18.539 19.000 -0.054 0.000 0.794 37 A HN 0.410 nan 8.150 nan 0.000 0.465 38 E N 0.605 120.784 120.200 -0.034 0.000 2.086 38 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 38 E C 1.193 177.778 176.600 -0.025 0.000 1.012 38 E CA 1.405 57.785 56.400 -0.034 0.000 0.812 38 E CB -0.328 29.356 29.700 -0.027 0.000 0.743 38 E HN 0.597 nan 8.360 nan 0.000 0.453 39 D N 0.848 121.239 120.400 -0.017 0.000 2.170 39 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 39 D C 2.209 178.506 176.300 -0.006 0.000 1.004 39 D CA 1.728 55.722 54.000 -0.010 0.000 0.860 39 D CB -0.348 40.448 40.800 -0.006 0.000 0.931 39 D HN 0.412 nan 8.370 nan 0.000 0.448 40 I N -1.475 119.091 120.570 -0.006 0.000 2.286 40 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 40 I C 2.536 178.658 176.117 0.007 0.000 1.104 40 I CA 0.826 62.128 61.300 0.003 0.000 1.397 40 I CB -0.654 37.349 38.000 0.004 0.000 1.072 40 I HN -0.101 nan 8.210 nan 0.000 0.417 41 L N 1.829 123.045 121.223 -0.011 0.000 2.079 41 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 41 L C 2.858 179.717 176.870 -0.018 0.000 1.081 41 L CA 1.672 56.500 54.840 -0.021 0.000 0.752 41 L CB -1.160 40.867 42.059 -0.054 0.000 0.896 41 L HN 0.462 nan 8.230 nan 0.000 0.433 42 G N -0.551 108.239 108.800 -0.016 0.000 2.432 42 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 42 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 42 G C 1.440 176.344 174.900 0.005 0.000 1.135 42 G CA 0.631 45.724 45.100 -0.012 0.000 0.767 42 G HN 0.452 nan 8.290 nan 0.000 0.550 43 E N -0.423 119.787 120.200 0.017 0.000 2.086 43 E HA 0.122 4.472 4.350 -0.000 0.000 0.190 43 E C 2.292 178.927 176.600 0.057 0.000 0.975 43 E CA 0.128 56.546 56.400 0.030 0.000 0.813 43 E CB -0.025 29.690 29.700 0.025 0.000 0.768 43 E HN 0.435 nan 8.360 nan 0.000 0.457 44 I N 1.503 122.121 120.570 0.081 0.000 2.676 44 I HA -0.190 3.980 4.170 -0.000 0.000 0.259 44 I C 2.202 178.473 176.117 0.256 0.000 1.194 44 I CA 1.441 62.837 61.300 0.159 0.000 1.473 44 I CB 0.080 38.199 38.000 0.198 0.000 1.096 44 I HN 0.201 nan 8.210 nan 0.000 0.443 45 T N -3.598 111.030 114.554 0.124 0.000 3.045 45 T HA 0.346 4.696 4.350 -0.000 0.000 0.239 45 T C 1.515 176.243 174.700 0.047 0.000 1.008 45 T CA 0.675 62.806 62.100 0.053 0.000 1.143 45 T CB 0.672 69.443 68.868 -0.163 0.000 0.894 45 T HN 0.381 nan 8.240 nan 0.000 0.451 46 G N 1.354 110.166 108.800 0.021 0.000 2.255 46 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.196 46 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.196 46 G C -0.060 174.837 174.900 -0.004 0.000 0.998 46 G CA 0.145 45.255 45.100 0.017 0.000 0.656 46 G HN 1.021 nan 8.290 nan 0.000 0.490 47 Q N -0.109 119.677 119.800 -0.023 0.000 2.528 47 Q HA 0.806 5.145 4.340 -0.000 0.000 0.289 47 Q C 0.080 176.060 176.000 -0.033 0.000 1.091 47 Q CA -1.230 54.556 55.803 -0.027 0.000 0.797 47 Q CB 1.143 29.861 28.738 -0.033 0.000 1.466 47 Q HN 0.179 nan 8.270 nan 0.000 0.436 48 M N 2.543 122.126 119.600 -0.028 0.000 2.251 48 M HA 0.155 4.635 4.480 -0.000 0.000 0.343 48 M C -1.945 174.333 176.300 -0.038 0.000 1.245 48 M CA -0.846 54.437 55.300 -0.029 0.000 1.061 48 M CB 0.315 32.901 32.600 -0.023 0.000 1.723 48 M HN 0.578 nan 8.290 nan 0.000 0.449 49 P HA 0.524 nan 4.420 nan 0.000 0.284 49 P C -1.453 175.828 177.300 -0.032 0.000 1.287 49 P CA -0.536 62.539 63.100 -0.041 0.000 0.824 49 P CB 1.277 32.952 31.700 -0.042 0.000 1.180 50 V N -0.058 119.839 119.914 -0.029 0.000 2.914 50 V HA 0.469 4.589 4.120 -0.000 0.000 0.314 50 V C 0.545 176.629 176.094 -0.016 0.000 1.084 50 V CA -1.108 61.179 62.300 -0.022 0.000 0.963 50 V CB 1.817 33.626 31.823 -0.023 0.000 1.025 50 V HN 0.452 nan 8.190 nan 0.000 0.432 51 R N 0.945 121.436 120.500 -0.015 0.000 2.641 51 R HA 0.492 4.832 4.340 -0.000 0.000 0.269 51 R C -0.317 175.979 176.300 -0.006 0.000 1.074 51 R CA -0.085 56.007 56.100 -0.013 0.000 1.133 51 R CB 0.851 31.142 30.300 -0.014 0.000 1.029 51 R HN 0.781 nan 8.270 nan 0.000 0.488 52 T N 3.589 118.142 114.554 -0.000 0.000 2.815 52 T HA 0.309 4.659 4.350 -0.000 0.000 0.289 52 T C -0.172 174.525 174.700 -0.004 0.000 1.000 52 T CA -0.682 61.423 62.100 0.008 0.000 0.958 52 T CB 1.236 70.133 68.868 0.048 0.000 0.944 52 T HN 0.232 nan 8.240 nan 0.000 0.442 53 K N 1.681 122.076 120.400 -0.009 0.000 2.087 53 K HA 0.823 5.143 4.320 -0.000 0.000 0.255 53 K C -0.130 176.464 176.600 -0.011 0.000 0.988 53 K CA -0.795 55.485 56.287 -0.012 0.000 0.915 53 K CB 1.358 33.850 32.500 -0.013 0.000 1.043 53 K HN 0.594 nan 8.250 nan 0.000 0.457 54 A N 1.767 124.580 122.820 -0.010 0.000 2.322 54 A HA 0.558 4.878 4.320 -0.000 0.000 0.327 54 A C -0.877 176.703 177.584 -0.007 0.000 1.134 54 A CA -0.739 51.294 52.037 -0.008 0.000 0.831 54 A CB 0.908 19.904 19.000 -0.006 0.000 1.288 54 A HN 0.645 nan 8.150 nan 0.000 0.472 55 K N 0.420 120.818 120.400 -0.005 0.000 2.340 55 K HA 0.699 5.019 4.320 -0.000 0.000 0.244 55 K C -1.043 175.559 176.600 0.002 0.000 0.973 55 K CA -0.802 55.483 56.287 -0.003 0.000 0.828 55 K CB 1.752 34.249 32.500 -0.005 0.000 1.226 55 K HN 0.785 nan 8.250 nan 0.000 0.437 56 R N -0.062 120.441 120.500 0.004 0.000 1.070 56 R HA -0.124 4.216 4.340 -0.000 0.000 0.423 56 R C -0.846 175.462 176.300 0.014 0.000 1.363 56 R CA 0.376 56.481 56.100 0.009 0.000 1.323 56 R CB -1.070 29.235 30.300 0.008 0.000 3.683 56 R HN 0.709 nan 8.270 nan 0.000 0.499 57 T N 2.431 116.997 114.554 0.019 0.000 2.918 57 T HA 0.390 4.740 4.350 -0.000 0.000 0.302 57 T C 0.073 174.793 174.700 0.034 0.000 1.045 57 T CA -0.344 61.773 62.100 0.029 0.000 1.114 57 T CB 0.923 69.810 68.868 0.032 0.000 0.965 57 T HN 0.280 nan 8.240 nan 0.000 0.540 58 V N 2.580 122.522 119.914 0.047 0.000 2.577 58 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 58 V C 1.477 177.614 176.094 0.072 0.000 1.042 58 V CA -0.766 61.565 62.300 0.051 0.000 0.872 58 V CB 1.503 33.354 31.823 0.047 0.000 0.998 58 V HN 1.022 nan 8.190 nan 0.000 0.423 59 G N 3.304 112.138 108.800 0.056 0.000 2.574 59 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 59 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 59 G C 0.682 175.631 174.900 0.082 0.000 1.173 59 G CA 1.012 46.145 45.100 0.055 0.000 0.772 59 G HN 0.972 nan 8.290 nan 0.000 0.585 60 E N 0.468 120.719 120.200 0.084 0.000 2.030 60 E HA 0.045 4.395 4.350 -0.000 0.000 0.267 60 E C -0.071 176.652 176.600 0.205 0.000 1.172 60 E CA -0.716 55.752 56.400 0.114 0.000 1.080 60 E CB -1.328 28.424 29.700 0.087 0.000 1.080 60 E HN 0.443 nan 8.360 nan 0.000 0.446 61 F N 1.782 121.743 119.950 0.018 0.000 2.670 61 F HA -0.278 4.249 4.527 -0.000 0.000 0.192 61 F C -0.125 175.690 175.800 0.024 0.000 1.068 61 F CA 0.557 58.568 58.000 0.018 0.000 0.802 61 F CB -0.217 38.793 39.000 0.016 0.000 0.630 61 F HN 0.494 nan 8.300 nan 0.000 0.837 62 D N 1.465 121.977 120.400 0.187 0.000 2.945 62 D HA 0.167 4.807 4.640 -0.000 0.000 0.369 62 D C 1.009 177.347 176.300 0.062 0.000 1.294 62 D CA -0.177 53.862 54.000 0.065 0.000 0.778 62 D CB -0.129 40.705 40.800 0.057 0.000 1.188 62 D HN 0.426 nan 8.370 nan 0.000 0.479 63 I N -2.499 118.122 120.570 0.085 0.000 2.876 63 I HA 0.251 4.421 4.170 -0.000 0.000 0.264 63 I C 1.133 177.269 176.117 0.031 0.000 1.204 63 I CA -0.181 61.161 61.300 0.071 0.000 1.485 63 I CB -0.013 38.053 38.000 0.111 0.000 1.103 63 I HN -0.095 nan 8.210 nan 0.000 0.446 64 R N 2.775 123.276 120.500 0.001 0.000 2.370 64 R HA 0.005 4.345 4.340 -0.000 0.000 0.309 64 R C 1.125 177.420 176.300 -0.009 0.000 1.059 64 R CA 0.153 56.245 56.100 -0.014 0.000 0.981 64 R CB 0.698 30.970 30.300 -0.046 0.000 0.972 64 R HN 0.431 nan 8.270 nan 0.000 0.437 65 E N 3.133 123.331 120.200 -0.004 0.000 2.004 65 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 65 E C 0.234 176.828 176.600 -0.009 0.000 0.985 65 E CA 0.971 57.369 56.400 -0.003 0.000 0.832 65 E CB -0.190 29.509 29.700 -0.001 0.000 0.787 65 E HN 0.766 nan 8.360 nan 0.000 0.466 66 G N 1.782 110.576 108.800 -0.010 0.000 2.394 66 G HA2 0.257 4.217 3.960 -0.000 0.000 0.298 66 G HA3 0.257 4.217 3.960 -0.000 0.000 0.298 66 G C -1.141 173.750 174.900 -0.016 0.000 1.087 66 G CA 0.074 45.166 45.100 -0.012 0.000 1.035 66 G HN 0.433 nan 8.290 nan 0.000 0.420 67 D N 1.940 122.329 120.400 -0.017 0.000 2.747 67 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 67 D C -3.303 172.985 176.300 -0.019 0.000 1.230 67 D CA -1.462 52.526 54.000 -0.021 0.000 0.774 67 D CB 0.960 41.742 40.800 -0.030 0.000 1.667 67 D HN 0.085 nan 8.370 nan 0.000 0.499 68 P HA 0.145 nan 4.420 nan 0.000 0.261 68 P C 0.263 177.548 177.300 -0.024 0.000 1.165 68 P CA 0.312 63.401 63.100 -0.018 0.000 0.759 68 P CB 0.589 32.280 31.700 -0.014 0.000 0.772 69 I N 0.929 121.477 120.570 -0.037 0.000 5.080 69 I HA 0.261 4.431 4.170 -0.000 0.000 0.356 69 I C 0.888 176.951 176.117 -0.091 0.000 1.231 69 I CA 0.093 61.352 61.300 -0.068 0.000 1.458 69 I CB 0.943 38.917 38.000 -0.044 0.000 1.672 69 I HN 0.485 nan 8.210 nan 0.000 0.568 70 G N 1.080 109.849 108.800 -0.052 0.000 2.606 70 G HA2 0.813 4.773 3.960 -0.000 0.000 0.300 70 G HA3 0.813 4.773 3.960 -0.000 0.000 0.300 70 G C -2.043 172.838 174.900 -0.032 0.000 1.360 70 G CA -0.019 45.044 45.100 -0.062 0.000 0.783 70 G HN 0.115 nan 8.290 nan 0.000 0.484 71 A N -0.292 122.501 122.820 -0.046 0.000 2.574 71 A HA 0.884 5.204 4.320 -0.000 0.000 0.297 71 A C -0.636 176.960 177.584 0.019 0.000 1.062 71 A CA -0.318 51.708 52.037 -0.019 0.000 0.686 71 A CB 1.932 20.899 19.000 -0.055 0.000 1.285 71 A HN 1.337 nan 8.150 nan 0.000 0.403 72 K N -0.214 120.205 120.400 0.032 0.000 2.495 72 K HA 0.891 5.211 4.320 -0.000 0.000 0.268 72 K C -1.650 174.927 176.600 -0.039 0.000 1.008 72 K CA -0.877 55.431 56.287 0.036 0.000 0.882 72 K CB 2.233 34.764 32.500 0.052 0.000 1.443 72 K HN 0.626 nan 8.250 nan 0.000 0.447 73 V N 0.763 120.630 119.914 -0.079 0.000 2.711 73 V HA 0.356 4.476 4.120 -0.000 0.000 0.304 73 V C -1.047 174.962 176.094 -0.142 0.000 1.097 73 V CA -0.763 61.469 62.300 -0.114 0.000 0.906 73 V CB 1.842 33.573 31.823 -0.154 0.000 1.015 73 V HN 0.976 nan 8.190 nan 0.000 0.427 74 T N 3.098 117.584 114.554 -0.113 0.000 2.801 74 T HA 0.774 5.124 4.350 -0.000 0.000 0.306 74 T C -0.622 174.015 174.700 -0.104 0.000 1.020 74 T CA -0.468 61.566 62.100 -0.110 0.000 0.948 74 T CB 0.548 69.370 68.868 -0.077 0.000 0.962 74 T HN 0.391 nan 8.240 nan 0.000 0.465 75 L N 3.701 124.847 121.223 -0.128 0.000 2.322 75 L HA 0.676 5.016 4.340 -0.000 0.000 0.279 75 L C 0.628 177.465 176.870 -0.055 0.000 1.036 75 L CA -1.017 53.765 54.840 -0.097 0.000 0.807 75 L CB 1.339 43.318 42.059 -0.134 0.000 1.226 75 L HN 0.547 nan 8.230 nan 0.000 0.433 76 R N 1.975 122.458 120.500 -0.028 0.000 2.673 76 R HA 0.465 4.805 4.340 -0.000 0.000 0.281 76 R C -1.020 175.284 176.300 0.006 0.000 0.991 76 R CA -0.866 55.229 56.100 -0.009 0.000 0.896 76 R CB 2.138 32.434 30.300 -0.007 0.000 1.201 76 R HN 0.714 nan 8.270 nan 0.000 0.457 77 D N 0.967 121.377 120.400 0.018 0.000 3.923 77 D HA -0.242 4.398 4.640 -0.000 0.000 0.159 77 D C 0.880 177.199 176.300 0.032 0.000 1.003 77 D CA 1.426 55.441 54.000 0.025 0.000 1.071 77 D CB -0.290 40.521 40.800 0.018 0.000 0.567 77 D HN 0.724 nan 8.370 nan 0.000 0.615 78 E N 0.156 120.372 120.200 0.027 0.000 2.038 78 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 78 E C 2.219 178.843 176.600 0.041 0.000 1.000 78 E CA 1.495 57.913 56.400 0.030 0.000 0.803 78 E CB -0.184 29.529 29.700 0.023 0.000 0.750 78 E HN 0.349 nan 8.360 nan 0.000 0.448 79 M N 0.393 120.013 119.600 0.033 0.000 2.146 79 M HA -0.237 4.243 4.480 -0.000 0.000 0.256 79 M C 2.410 178.752 176.300 0.071 0.000 1.075 79 M CA 1.531 56.855 55.300 0.040 0.000 1.082 79 M CB -1.163 31.441 32.600 0.007 0.000 1.355 79 M HN 0.143 nan 8.290 nan 0.000 0.402 80 A N 0.132 122.985 122.820 0.055 0.000 1.855 80 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 80 A C 2.103 179.775 177.584 0.147 0.000 1.191 80 A CA 1.657 53.743 52.037 0.082 0.000 0.613 80 A CB -0.633 18.397 19.000 0.050 0.000 0.829 80 A HN 0.577 nan 8.150 nan 0.000 0.442 81 E N -0.143 120.114 120.200 0.095 0.000 2.047 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 81 E C 1.941 178.569 176.600 0.047 0.000 0.987 81 E CA 1.176 57.614 56.400 0.062 0.000 0.799 81 E CB -0.275 29.438 29.700 0.023 0.000 0.752 81 E HN 0.695 nan 8.360 nan 0.000 0.449 82 E N 0.136 120.370 120.200 0.056 0.000 2.219 82 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 82 E C 1.767 178.414 176.600 0.078 0.000 0.998 82 E CA 0.908 57.334 56.400 0.044 0.000 0.818 82 E CB -0.156 29.577 29.700 0.054 0.000 0.741 82 E HN 0.220 nan 8.360 nan 0.000 0.477 83 F N 0.946 120.893 119.950 -0.004 0.000 2.147 83 F HA -0.002 4.525 4.527 -0.000 0.000 0.291 83 F C 1.942 177.760 175.800 0.030 0.000 1.093 83 F CA 0.797 58.803 58.000 0.010 0.000 1.263 83 F CB -0.139 38.865 39.000 0.006 0.000 1.036 83 F HN -0.144 nan 8.300 nan 0.000 0.481 84 L N 0.329 121.613 121.223 0.101 0.000 2.127 84 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 84 L C 2.472 179.286 176.870 -0.093 0.000 1.089 84 L CA 1.365 56.225 54.840 0.033 0.000 0.757 84 L CB -0.850 41.303 42.059 0.157 0.000 0.899 84 L HN 0.311 nan 8.230 nan 0.000 0.434 85 Q N -0.365 119.365 119.800 -0.117 0.000 2.014 85 Q HA -0.227 4.113 4.340 -0.000 0.000 0.207 85 Q C 1.819 177.736 176.000 -0.139 0.000 0.993 85 Q CA 2.284 57.990 55.803 -0.163 0.000 0.850 85 Q CB -0.347 28.299 28.738 -0.154 0.000 0.916 85 Q HN 0.598 nan 8.270 nan 0.000 0.417 86 T N -3.266 111.186 114.554 -0.171 0.000 3.235 86 T HA 0.525 4.875 4.350 -0.000 0.000 0.251 86 T C 0.926 175.473 174.700 -0.255 0.000 1.060 86 T CA 0.244 62.242 62.100 -0.170 0.000 0.949 86 T CB 0.691 69.475 68.868 -0.140 0.000 1.020 86 T HN 0.251 nan 8.240 nan 0.000 0.564 87 A N 1.032 123.667 122.820 -0.309 0.000 1.993 87 A HA 0.504 4.824 4.320 -0.000 0.000 0.202 87 A C 1.960 179.514 177.584 -0.050 0.000 1.461 87 A CA -0.114 51.748 52.037 -0.290 0.000 0.824 87 A CB -0.409 18.198 19.000 -0.655 0.000 1.024 87 A HN 0.402 nan 8.150 nan 0.000 0.507 88 L N 0.099 121.288 121.223 -0.058 0.000 2.079 88 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 88 L C -0.769 175.990 176.870 -0.185 0.000 1.081 88 L CA 1.495 56.233 54.840 -0.170 0.000 0.752 88 L CB -1.316 40.703 42.059 -0.067 0.000 0.896 88 L HN 0.239 nan 8.230 nan 0.000 0.433 89 P HA -0.139 nan 4.420 nan 0.000 0.225 89 P C 1.494 178.750 177.300 -0.074 0.000 1.148 89 P CA 1.145 64.201 63.100 -0.073 0.000 0.779 89 P CB 0.070 31.745 31.700 -0.042 0.000 0.780 90 L N -2.814 118.364 121.223 -0.076 0.000 2.558 90 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 90 L C 1.125 177.973 176.870 -0.037 0.000 1.128 90 L CA -0.230 54.594 54.840 -0.027 0.000 0.868 90 L CB -0.362 41.715 42.059 0.029 0.000 1.006 90 L HN -0.082 nan 8.230 nan 0.000 0.454 91 A N 0.062 122.782 122.820 -0.167 0.000 2.387 91 A HA 0.604 4.924 4.320 -0.000 0.000 0.303 91 A C -0.519 176.967 177.584 -0.163 0.000 1.145 91 A CA -0.471 51.445 52.037 -0.201 0.000 0.801 91 A CB 1.005 19.646 19.000 -0.599 0.000 1.342 91 A HN 0.184 nan 8.150 nan 0.000 0.440 92 E N 1.320 121.465 120.200 -0.091 0.000 2.916 92 E HA 0.320 4.670 4.350 -0.000 0.000 0.217 92 E C -1.082 175.498 176.600 -0.032 0.000 1.100 92 E CA -0.193 56.174 56.400 -0.055 0.000 0.891 92 E CB 0.704 30.394 29.700 -0.016 0.000 1.311 92 E HN 0.536 nan 8.360 nan 0.000 0.421 93 L N 1.874 123.056 121.223 -0.068 0.000 2.525 93 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 93 L C 0.416 177.324 176.870 0.064 0.000 1.218 93 L CA 0.206 55.045 54.840 -0.001 0.000 0.878 93 L CB 0.175 42.196 42.059 -0.063 0.000 1.127 93 L HN 0.400 nan 8.230 nan 0.000 0.492 94 A N 2.152 125.061 122.820 0.148 0.000 2.413 94 A HA 0.536 4.856 4.320 -0.000 0.000 0.307 94 A C 0.752 178.463 177.584 0.213 0.000 1.087 94 A CA -0.485 51.627 52.037 0.124 0.000 0.750 94 A CB 1.413 20.472 19.000 0.098 0.000 1.296 94 A HN 0.749 nan 8.150 nan 0.000 0.423 95 T N 0.984 115.578 114.554 0.066 0.000 2.759 95 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 95 T C 2.282 177.088 174.700 0.178 0.000 1.042 95 T CA 2.484 64.579 62.100 -0.008 0.000 1.140 95 T CB -0.372 68.445 68.868 -0.084 0.000 0.864 95 T HN 1.076 nan 8.240 nan 0.000 0.455 96 S N 2.276 118.068 115.700 0.154 0.000 2.370 96 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 96 S C 1.852 176.586 174.600 0.224 0.000 1.033 96 S CA 1.009 59.302 58.200 0.156 0.000 1.011 96 S CB -0.728 62.535 63.200 0.106 0.000 0.852 96 S HN 0.569 nan 8.310 nan 0.000 0.457 97 Q N 0.422 120.382 119.800 0.267 0.000 2.594 97 Q HA 0.147 4.487 4.340 -0.000 0.000 0.219 97 Q C -0.852 175.271 176.000 0.205 0.000 0.980 97 Q CA 0.302 56.243 55.803 0.229 0.000 0.962 97 Q CB -0.387 28.480 28.738 0.215 0.000 0.987 97 Q HN 0.557 nan 8.270 nan 0.000 0.553 98 F N -0.193 119.835 119.950 0.130 0.000 2.450 98 F HA 0.213 4.740 4.527 -0.000 0.000 0.332 98 F C 0.541 176.408 175.800 0.112 0.000 1.093 98 F CA -1.657 56.433 58.000 0.150 0.000 1.003 98 F CB 1.267 40.324 39.000 0.096 0.000 1.151 98 F HN -0.152 nan 8.300 nan 0.000 0.474 99 D N 0.612 121.154 120.400 0.236 0.000 2.398 99 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 99 D C 0.295 176.691 176.300 0.160 0.000 1.227 99 D CA 0.116 54.206 54.000 0.149 0.000 0.980 99 D CB 0.844 41.699 40.800 0.092 0.000 1.106 99 D HN 0.519 nan 8.370 nan 0.000 0.493 100 D N -1.170 119.293 120.400 0.105 0.000 2.348 100 D HA 0.030 4.670 4.640 -0.000 0.000 0.211 100 D C 0.967 177.315 176.300 0.081 0.000 0.998 100 D CA 0.702 54.755 54.000 0.088 0.000 0.873 100 D CB 0.294 41.133 40.800 0.064 0.000 0.925 100 D HN 0.252 nan 8.370 nan 0.000 0.524 101 T N -1.169 113.433 114.554 0.080 0.000 3.060 101 T HA 0.316 4.666 4.350 -0.000 0.000 0.249 101 T C 1.416 176.158 174.700 0.071 0.000 1.079 101 T CA 0.467 62.603 62.100 0.061 0.000 1.013 101 T CB 0.654 69.547 68.868 0.042 0.000 0.975 101 T HN 0.239 nan 8.240 nan 0.000 0.518 102 G N 1.898 110.777 108.800 0.132 0.000 2.173 102 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.174 102 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.174 102 G C -0.353 174.685 174.900 0.229 0.000 1.025 102 G CA -0.657 44.561 45.100 0.196 0.000 0.706 102 G HN 0.527 nan 8.290 nan 0.000 0.499 103 N N -0.854 117.959 118.700 0.188 0.000 2.457 103 N HA 0.896 5.636 4.740 -0.000 0.000 0.290 103 N C -0.634 174.920 175.510 0.072 0.000 1.232 103 N CA -0.617 52.496 53.050 0.105 0.000 0.852 103 N CB 1.594 40.078 38.487 -0.005 0.000 1.313 103 N HN 0.592 nan 8.380 nan 0.000 0.522 104 F N -1.800 117.991 119.950 -0.265 0.000 2.688 104 F HA 0.599 5.126 4.527 -0.000 0.000 0.308 104 F C -1.284 174.413 175.800 -0.172 0.000 1.117 104 F CA -0.804 56.945 58.000 -0.419 0.000 0.976 104 F CB 1.364 39.673 39.000 -1.152 0.000 1.291 104 F HN 0.305 nan 8.300 nan 0.000 0.439 105 S N 2.598 118.232 115.700 -0.110 0.000 2.549 105 S HA 0.883 5.353 4.470 -0.000 0.000 0.280 105 S C -1.576 173.092 174.600 0.114 0.000 1.109 105 S CA -0.601 57.499 58.200 -0.167 0.000 0.905 105 S CB 1.221 64.309 63.200 -0.186 0.000 1.081 105 S HN 1.017 nan 8.310 nan 0.000 0.477 106 F N 1.105 121.055 119.950 -0.000 0.000 2.578 106 F HA 0.960 5.487 4.527 -0.000 0.000 0.311 106 F C 0.288 176.116 175.800 0.046 0.000 1.094 106 F CA -0.196 57.838 58.000 0.057 0.000 0.923 106 F CB 1.175 40.241 39.000 0.111 0.000 1.230 106 F HN 1.047 nan 8.300 nan 0.000 0.450 129 D N 3.729 124.096 120.400 -0.055 0.000 2.269 129 D HA 0.660 5.300 4.640 -0.000 0.000 0.244 129 D C -0.983 175.193 176.300 -0.206 0.000 0.992 129 D CA -0.267 53.678 54.000 -0.091 0.000 0.894 129 D CB 3.231 44.041 40.800 0.017 0.000 1.248 129 D HN 0.214 nan 8.370 nan 0.000 0.468 130 V N 1.630 121.274 119.914 -0.451 0.000 2.462 130 V HA 0.245 4.365 4.120 -0.000 0.000 0.288 130 V C -0.237 175.458 176.094 -0.665 0.000 1.020 130 V CA -0.521 61.411 62.300 -0.613 0.000 0.857 130 V CB 1.782 32.992 31.823 -1.023 0.000 1.013 130 V HN 0.497 nan 8.190 nan 0.000 0.431 131 T N 4.328 118.628 114.554 -0.423 0.000 2.794 131 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 131 T C -0.279 174.178 174.700 -0.405 0.000 0.987 131 T CA -0.415 61.443 62.100 -0.404 0.000 0.993 131 T CB 1.826 70.529 68.868 -0.274 0.000 0.939 131 T HN 0.307 nan 8.240 nan 0.000 0.449 132 V N 4.130 123.696 119.914 -0.580 0.000 2.384 132 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 132 V C 0.162 176.082 176.094 -0.289 0.000 1.020 132 V CA -0.965 61.057 62.300 -0.463 0.000 0.850 132 V CB 1.331 32.716 31.823 -0.731 0.000 0.987 132 V HN 0.860 nan 8.190 nan 0.000 0.436 133 N N 5.130 123.733 118.700 -0.161 0.000 2.457 133 N HA 0.554 5.293 4.740 -0.000 0.000 0.250 133 N C -1.104 174.347 175.510 -0.098 0.000 0.982 133 N CA -0.525 52.450 53.050 -0.125 0.000 0.941 133 N CB 0.776 39.187 38.487 -0.126 0.000 1.120 133 N HN 0.581 nan 8.380 nan 0.000 0.505 134 L N 3.212 124.395 121.223 -0.067 0.000 2.325 134 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 134 L C -0.239 176.510 176.870 -0.201 0.000 1.023 134 L CA -0.731 54.063 54.840 -0.077 0.000 0.811 134 L CB 1.762 43.854 42.059 0.056 0.000 1.249 134 L HN 0.236 nan 8.230 nan 0.000 0.431 135 V N 2.567 122.319 119.914 -0.270 0.000 3.253 135 V HA 0.477 4.597 4.120 -0.000 0.000 0.300 135 V C -0.909 175.025 176.094 -0.266 0.000 1.398 135 V CA -0.690 61.411 62.300 -0.331 0.000 1.067 135 V CB 2.960 34.404 31.823 -0.631 0.000 1.102 135 V HN 0.740 nan 8.190 nan 0.000 0.455 136 R N 2.332 122.696 120.500 -0.227 0.000 2.543 136 R HA 0.378 4.718 4.340 -0.000 0.000 0.268 136 R C -1.824 174.444 176.300 -0.054 0.000 1.067 136 R CA -1.259 54.712 56.100 -0.215 0.000 1.142 136 R CB 0.619 30.644 30.300 -0.459 0.000 1.110 136 R HN 0.523 nan 8.270 nan 0.000 0.549 137 P HA -0.240 nan 4.420 nan 0.000 0.209 137 P C 0.658 178.034 177.300 0.127 0.000 1.080 137 P CA 1.565 64.701 63.100 0.059 0.000 0.971 137 P CB -0.136 31.605 31.700 0.067 0.000 0.768 138 G N -2.121 106.797 108.800 0.196 0.000 3.392 138 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.247 138 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.247 138 G C 0.683 175.700 174.900 0.194 0.000 1.161 138 G CA -0.222 44.972 45.100 0.155 0.000 1.739 138 G HN 0.195 nan 8.290 nan 0.000 0.619 139 Y N 1.004 121.340 120.300 0.060 0.000 2.293 139 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 139 Y C 2.623 178.538 175.900 0.025 0.000 1.137 139 Y CA 1.284 59.411 58.100 0.044 0.000 1.202 139 Y CB -0.045 38.424 38.460 0.015 0.000 0.990 139 Y HN 0.379 nan 8.280 nan 0.000 0.537 140 R N -0.239 120.270 120.500 0.014 0.000 2.154 140 R HA -0.183 4.157 4.340 -0.000 0.000 0.248 140 R C 1.847 178.074 176.300 -0.123 0.000 1.155 140 R CA 1.779 57.836 56.100 -0.072 0.000 0.979 140 R CB -0.629 29.667 30.300 -0.006 0.000 0.869 140 R HN 0.315 nan 8.270 nan 0.000 0.452 141 V N 0.690 120.552 119.914 -0.087 0.000 2.527 141 V HA -0.263 3.857 4.120 -0.000 0.000 0.255 141 V C 2.063 178.082 176.094 -0.126 0.000 1.081 141 V CA 2.034 64.285 62.300 -0.082 0.000 1.092 141 V CB -0.509 31.285 31.823 -0.048 0.000 0.673 141 V HN 0.592 nan 8.190 nan 0.000 0.470 142 A N -1.962 120.721 122.820 -0.229 0.000 2.390 142 A HA 0.189 4.509 4.320 -0.000 0.000 0.232 142 A C 1.788 179.210 177.584 -0.270 0.000 1.233 142 A CA 0.020 51.908 52.037 -0.248 0.000 0.907 142 A CB 0.116 18.933 19.000 -0.305 0.000 0.967 142 A HN 0.337 nan 8.150 nan 0.000 0.512 143 K N 0.311 120.556 120.400 -0.258 0.000 2.402 143 K HA 0.109 4.429 4.320 -0.000 0.000 0.203 143 K C 0.517 177.056 176.600 -0.102 0.000 1.077 143 K CA 0.008 56.184 56.287 -0.185 0.000 1.051 143 K CB 0.593 32.975 32.500 -0.196 0.000 0.907 143 K HN 0.747 nan 8.250 nan 0.000 0.554 144 R N 0.733 121.179 120.500 -0.090 0.000 2.577 144 R HA 0.226 4.566 4.340 -0.000 0.000 0.269 144 R C -0.085 176.185 176.300 -0.049 0.000 1.084 144 R CA -0.369 55.697 56.100 -0.057 0.000 1.163 144 R CB 0.521 30.792 30.300 -0.048 0.000 1.100 144 R HN -0.304 nan 8.270 nan 0.000 0.547 145 D N 0.554 120.932 120.400 -0.036 0.000 2.120 145 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 145 D C -0.142 176.141 176.300 -0.029 0.000 0.972 145 D CA 1.408 55.390 54.000 -0.031 0.000 0.837 145 D CB 0.117 40.903 40.800 -0.024 0.000 0.989 145 D HN 0.420 nan 8.370 nan 0.000 0.469 146 K N 0.486 120.870 120.400 -0.027 0.000 2.218 146 K HA 0.532 4.852 4.320 -0.000 0.000 0.276 146 K C 0.422 177.006 176.600 -0.027 0.000 1.022 146 K CA -0.102 56.171 56.287 -0.024 0.000 0.946 146 K CB 1.346 33.834 32.500 -0.020 0.000 1.000 146 K HN -0.017 nan 8.250 nan 0.000 0.468 147 A N 1.465 124.271 122.820 -0.024 0.000 2.624 147 A HA -0.217 4.103 4.320 -0.000 0.000 0.302 147 A C 0.611 178.176 177.584 -0.032 0.000 1.504 147 A CA 0.996 53.018 52.037 -0.025 0.000 0.804 147 A CB -2.407 16.580 19.000 -0.022 0.000 1.020 147 A HN 0.837 nan 8.150 nan 0.000 0.444 148 S N -1.445 114.232 115.700 -0.038 0.000 2.587 148 S HA 0.634 5.104 4.470 -0.000 0.000 0.260 148 S C 0.138 174.711 174.600 -0.046 0.000 1.353 148 S CA 0.517 58.686 58.200 -0.051 0.000 0.995 148 S CB 1.124 64.288 63.200 -0.059 0.000 0.912 148 S HN 1.250 nan 8.310 nan 0.000 0.568 149 R N -0.430 120.037 120.500 -0.055 0.000 2.634 149 R HA 0.459 4.799 4.340 -0.000 0.000 0.263 149 R C -1.138 175.136 176.300 -0.045 0.000 1.060 149 R CA -0.127 55.948 56.100 -0.041 0.000 0.898 149 R CB 1.956 32.236 30.300 -0.034 0.000 1.253 149 R HN 0.834 nan 8.270 nan 0.000 0.461 150 S N 3.723 119.408 115.700 -0.026 0.000 2.528 150 S HA 0.348 4.818 4.470 -0.000 0.000 0.277 150 S C 0.284 174.891 174.600 0.013 0.000 1.297 150 S CA -0.624 57.569 58.200 -0.012 0.000 1.052 150 S CB 0.219 63.420 63.200 0.002 0.000 0.917 150 S HN 0.416 nan 8.310 nan 0.000 0.492 151 I N 6.488 127.083 120.570 0.041 0.000 2.668 151 I HA 0.154 4.324 4.170 -0.000 0.000 0.285 151 I C -1.844 174.330 176.117 0.094 0.000 1.168 151 I CA -2.024 59.333 61.300 0.095 0.000 1.424 151 I CB -0.447 37.666 38.000 0.189 0.000 1.377 151 I HN 0.482 nan 8.210 nan 0.000 0.560 152 P HA 0.030 nan 4.420 nan 0.000 0.267 152 P C 1.098 178.455 177.300 0.096 0.000 1.200 152 P CA 0.039 63.184 63.100 0.074 0.000 0.772 152 P CB 0.374 32.109 31.700 0.058 0.000 0.855 153 T N -0.561 114.035 114.554 0.071 0.000 2.946 153 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 153 T C 1.161 175.905 174.700 0.074 0.000 1.104 153 T CA 1.247 63.387 62.100 0.067 0.000 1.114 153 T CB -0.436 68.461 68.868 0.049 0.000 0.867 153 T HN 0.227 nan 8.240 nan 0.000 0.513 154 K N 0.231 120.685 120.400 0.090 0.000 2.137 154 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 154 K C 2.058 178.746 176.600 0.147 0.000 1.052 154 K CA 0.886 57.233 56.287 0.100 0.000 0.961 154 K CB -0.385 32.171 32.500 0.094 0.000 0.741 154 K HN 0.435 nan 8.250 nan 0.000 0.452 155 H N 0.346 119.442 119.070 0.043 0.000 2.548 155 H HA 0.215 4.771 4.556 -0.000 0.000 0.265 155 H C -0.203 175.154 175.328 0.049 0.000 0.969 155 H CA 0.023 56.100 56.048 0.047 0.000 1.155 155 H CB 0.383 30.177 29.762 0.052 0.000 1.394 155 H HN -0.145 nan 8.280 nan 0.000 0.570 156 R N 0.748 121.298 120.500 0.084 0.000 2.594 156 R HA 0.080 4.420 4.340 -0.000 0.000 0.272 156 R C -0.158 176.135 176.300 -0.012 0.000 1.074 156 R CA -0.602 55.522 56.100 0.040 0.000 1.105 156 R CB 0.689 31.029 30.300 0.065 0.000 1.008 156 R HN 0.166 nan 8.270 nan 0.000 0.472 157 L N 2.140 123.343 121.223 -0.034 0.000 2.466 157 L HA 0.173 4.513 4.340 -0.000 0.000 0.257 157 L C -0.443 176.436 176.870 0.016 0.000 1.189 157 L CA 0.207 55.028 54.840 -0.032 0.000 0.813 157 L CB 0.552 42.581 42.059 -0.050 0.000 1.118 157 L HN 0.573 nan 8.230 nan 0.000 0.471 158 N N 1.756 120.474 118.700 0.030 0.000 2.265 158 N HA 0.512 5.252 4.740 -0.000 0.000 0.300 158 N C -2.321 173.229 175.510 0.066 0.000 1.148 158 N CA -1.262 51.816 53.050 0.046 0.000 0.772 158 N CB 1.289 39.793 38.487 0.028 0.000 1.434 158 N HN 0.274 nan 8.380 nan 0.000 0.481 159 P HA -0.231 nan 4.420 nan 0.000 0.215 159 P C 0.764 178.023 177.300 -0.068 0.000 1.157 159 P CA 1.796 64.933 63.100 0.062 0.000 0.874 159 P CB 0.174 31.902 31.700 0.046 0.000 0.790 160 A N 0.167 122.956 122.820 -0.052 0.000 1.851 160 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 160 A C 2.000 179.561 177.584 -0.039 0.000 1.195 160 A CA 2.221 54.216 52.037 -0.070 0.000 0.622 160 A CB -1.563 17.415 19.000 -0.036 0.000 0.831 160 A HN 0.132 nan 8.150 nan 0.000 0.444 161 D N 0.004 120.407 120.400 0.005 0.000 2.263 161 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 161 D C 2.025 178.373 176.300 0.079 0.000 0.971 161 D CA 1.200 55.221 54.000 0.035 0.000 0.867 161 D CB -0.210 40.606 40.800 0.026 0.000 0.929 161 D HN 0.478 nan 8.370 nan 0.000 0.492 162 A N 0.764 123.636 122.820 0.087 0.000 1.843 162 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 162 A C 2.542 180.227 177.584 0.168 0.000 1.202 162 A CA 0.697 52.859 52.037 0.208 0.000 0.607 162 A CB -0.747 18.453 19.000 0.333 0.000 0.847 162 A HN 0.094 nan 8.150 nan 0.000 0.445 163 V N 0.469 120.306 119.914 -0.129 0.000 2.278 163 V HA -0.334 3.785 4.120 -0.000 0.000 0.251 163 V C 3.010 179.049 176.094 -0.092 0.000 1.062 163 V CA 2.194 64.306 62.300 -0.313 0.000 1.038 163 V CB -1.563 29.968 31.823 -0.487 0.000 0.646 163 V HN 0.638 nan 8.190 nan 0.000 0.447 164 A N 0.116 122.918 122.820 -0.030 0.000 1.837 164 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 164 A C 2.092 179.720 177.584 0.072 0.000 1.210 164 A CA 2.283 54.330 52.037 0.017 0.000 0.632 164 A CB -1.055 17.971 19.000 0.043 0.000 0.843 164 A HN 0.516 nan 8.150 nan 0.000 0.448 165 F N 0.894 120.850 119.950 0.011 0.000 2.063 165 F HA -0.310 4.217 4.527 -0.000 0.000 0.297 165 F C 1.971 177.801 175.800 0.050 0.000 1.099 165 F CA 2.264 60.285 58.000 0.036 0.000 1.220 165 F CB -0.492 38.538 39.000 0.051 0.000 0.972 165 F HN 0.256 nan 8.300 nan 0.000 0.487 166 I N 0.028 120.557 120.570 -0.069 0.000 2.133 166 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 166 I C 2.476 178.503 176.117 -0.150 0.000 1.074 166 I CA 1.883 63.084 61.300 -0.165 0.000 1.342 166 I CB -0.891 37.112 38.000 0.005 0.000 1.053 166 I HN 0.207 nan 8.210 nan 0.000 0.404 167 E N 0.721 120.865 120.200 -0.092 0.000 2.219 167 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 167 E C 1.846 178.399 176.600 -0.079 0.000 0.998 167 E CA 1.232 57.582 56.400 -0.083 0.000 0.818 167 E CB -0.018 29.631 29.700 -0.084 0.000 0.741 167 E HN 0.285 nan 8.360 nan 0.000 0.477 168 S N -0.347 115.296 115.700 -0.094 0.000 2.851 168 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 168 S C -0.659 173.884 174.600 -0.094 0.000 0.958 168 S CA 0.394 58.545 58.200 -0.081 0.000 0.990 168 S CB -0.135 63.033 63.200 -0.053 0.000 0.790 168 S HN 0.162 nan 8.310 nan 0.000 0.509 169 T N 1.893 116.407 114.554 -0.067 0.000 3.505 169 T HA 0.239 4.589 4.350 -0.000 0.000 0.308 169 T C -1.656 173.215 174.700 0.285 0.000 0.767 169 T CA -0.545 61.611 62.100 0.094 0.000 1.194 169 T CB 0.010 68.829 68.868 -0.083 0.000 0.997 169 T HN 0.222 nan 8.240 nan 0.000 0.504 170 Y N 1.380 121.622 120.300 -0.097 0.000 3.091 170 Y HA -0.149 4.401 4.550 -0.000 0.000 0.189 170 Y C 0.423 176.273 175.900 -0.083 0.000 1.520 170 Y CA 0.915 58.968 58.100 -0.079 0.000 1.121 170 Y CB -2.174 36.245 38.460 -0.069 0.000 1.411 170 Y HN 1.056 nan 8.280 nan 0.000 0.459 171 D N -3.741 116.664 120.400 0.009 0.000 2.980 171 D HA 0.545 5.185 4.640 -0.000 0.000 0.319 171 D C -1.441 174.827 176.300 -0.052 0.000 1.322 171 D CA -0.575 53.408 54.000 -0.027 0.000 0.723 171 D CB 0.426 41.204 40.800 -0.037 0.000 1.288 171 D HN 0.063 nan 8.370 nan 0.000 0.449 172 V N -0.072 119.806 119.914 -0.060 0.000 3.074 172 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 172 V C 0.738 176.789 176.094 -0.071 0.000 1.117 172 V CA -0.490 61.772 62.300 -0.063 0.000 1.014 172 V CB 1.426 33.217 31.823 -0.054 0.000 1.057 172 V HN 0.853 nan 8.190 nan 0.000 0.438 173 E N 1.241 121.393 120.200 -0.079 0.000 4.213 173 E HA 0.295 4.645 4.350 -0.000 0.000 0.562 173 E C 0.202 176.764 176.600 -0.063 0.000 0.538 173 E CA -0.470 55.872 56.400 -0.096 0.000 3.571 173 E CB -0.187 29.431 29.700 -0.137 0.000 2.299 173 E HN 0.253 nan 8.360 nan 0.000 0.416 174 V N 0.000 119.871 119.914 -0.071 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 174 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556