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 1vq8_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 0.000 175.868 175.800 0.113 0.000 0.967 10 F CA 0.000 58.069 58.000 0.116 0.000 1.383 10 F CB 0.000 39.076 39.000 0.127 0.000 1.145 11 H N 1.749 120.120 119.070 -1.165 0.000 2.428 11 H HA 0.093 4.649 4.556 -0.000 0.000 0.296 11 H C 1.649 176.804 175.328 -0.288 0.000 1.062 11 H CA 1.684 57.329 56.048 -0.672 0.000 1.350 11 H CB -0.563 28.652 29.762 -0.910 0.000 1.403 11 H HN 0.716 nan 8.280 nan 0.000 0.533 12 E N 0.534 120.158 120.200 -0.961 0.000 2.110 12 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 12 E C 1.178 177.633 176.600 -0.241 0.000 0.988 12 E CA 0.807 56.861 56.400 -0.577 0.000 0.804 12 E CB 0.158 29.543 29.700 -0.526 0.000 0.745 12 E HN 0.241 nan 8.360 nan 0.000 0.458 13 M N 0.276 119.784 119.600 -0.154 0.000 2.530 13 M HA 0.144 4.624 4.480 -0.000 0.000 0.231 13 M C 0.927 177.245 176.300 0.029 0.000 1.180 13 M CA 0.447 55.734 55.300 -0.022 0.000 0.985 13 M CB 0.372 32.994 32.600 0.036 0.000 1.623 13 M HN 0.062 nan 8.290 nan 0.000 0.475 14 R N 0.441 120.918 120.500 -0.038 0.000 2.507 14 R HA 0.137 4.477 4.340 -0.000 0.000 0.230 14 R C 0.059 176.303 176.300 -0.094 0.000 0.897 14 R CA 0.144 56.209 56.100 -0.057 0.000 1.006 14 R CB 0.783 31.110 30.300 0.045 0.000 1.341 14 R HN 0.533 nan 8.270 nan 0.000 0.604 15 E N 3.219 123.371 120.200 -0.080 0.000 2.299 15 E HA 0.219 4.569 4.350 -0.000 0.000 0.272 15 E C -2.343 174.154 176.600 -0.170 0.000 1.043 15 E CA -2.011 54.349 56.400 -0.068 0.000 0.895 15 E CB 0.284 29.981 29.700 -0.005 0.000 1.011 15 E HN -0.141 nan 8.360 nan 0.000 0.432 16 P HA -0.125 nan 4.420 nan 0.000 0.273 16 P C -0.476 176.374 177.300 -0.749 0.000 1.237 16 P CA 0.384 63.115 63.100 -0.615 0.000 0.813 16 P CB 0.376 31.533 31.700 -0.906 0.000 0.930 17 R N -1.052 119.039 120.500 -0.682 0.000 2.835 17 R HA 0.562 4.902 4.340 -0.000 0.000 0.271 17 R C -1.533 174.648 176.300 -0.198 0.000 1.013 17 R CA -0.917 54.975 56.100 -0.345 0.000 0.876 17 R CB 0.454 30.668 30.300 -0.145 0.000 1.348 17 R HN 0.178 nan 8.270 nan 0.000 0.453 18 I N 1.596 122.151 120.570 -0.026 0.000 2.330 18 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 18 I C 1.149 177.239 176.117 -0.045 0.000 1.001 18 I CA -0.290 61.011 61.300 0.000 0.000 1.193 18 I CB 1.784 39.836 38.000 0.086 0.000 1.345 18 I HN 0.854 nan 8.210 nan 0.000 0.461 19 E N 7.581 127.720 120.200 -0.101 0.000 2.051 19 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 19 E C 0.052 176.615 176.600 -0.062 0.000 0.979 19 E CA 0.947 57.283 56.400 -0.106 0.000 0.803 19 E CB 0.511 30.081 29.700 -0.217 0.000 0.761 19 E HN 0.665 nan 8.360 nan 0.000 0.451 20 K N -1.356 118.999 120.400 -0.075 0.000 2.587 20 K HA 0.387 4.707 4.320 -0.000 0.000 0.276 20 K C -1.606 174.939 176.600 -0.091 0.000 0.956 20 K CA -0.841 55.405 56.287 -0.069 0.000 0.857 20 K CB 1.993 34.451 32.500 -0.070 0.000 1.431 20 K HN -0.115 nan 8.250 nan 0.000 0.420 21 V N 2.132 121.988 119.914 -0.098 0.000 2.349 21 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 21 V C -0.825 175.151 176.094 -0.197 0.000 1.014 21 V CA -0.758 61.464 62.300 -0.129 0.000 0.826 21 V CB 1.525 33.308 31.823 -0.066 0.000 1.009 21 V HN 0.573 nan 8.190 nan 0.000 0.431 22 V N 6.303 126.097 119.914 -0.200 0.000 2.350 22 V HA 0.423 4.543 4.120 -0.000 0.000 0.276 22 V C 0.074 176.039 176.094 -0.216 0.000 1.028 22 V CA -0.593 61.590 62.300 -0.195 0.000 0.860 22 V CB 1.659 33.387 31.823 -0.158 0.000 0.990 22 V HN 0.692 nan 8.190 nan 0.000 0.453 23 V N 3.201 122.969 119.914 -0.242 0.000 2.398 23 V HA 0.756 4.876 4.120 -0.000 0.000 0.286 23 V C -0.463 175.591 176.094 -0.067 0.000 1.026 23 V CA -0.187 61.986 62.300 -0.211 0.000 0.868 23 V CB 1.422 33.025 31.823 -0.367 0.000 0.982 23 V HN 1.031 nan 8.190 nan 0.000 0.443 24 H N 5.493 124.472 119.070 -0.152 0.000 2.996 24 H HA 0.559 5.115 4.556 -0.000 0.000 0.368 24 H C -2.082 173.191 175.328 -0.092 0.000 1.185 24 H CA -1.307 54.672 56.048 -0.115 0.000 1.160 24 H CB 2.293 31.989 29.762 -0.109 0.000 1.820 24 H HN 0.754 nan 8.280 nan 0.000 0.547 25 M N 3.232 122.366 119.600 -0.776 0.000 2.043 25 M HA 0.277 4.757 4.480 -0.000 0.000 0.322 25 M C 0.355 176.157 176.300 -0.830 0.000 0.962 25 M CA -0.733 54.168 55.300 -0.664 0.000 0.927 25 M CB 1.733 34.150 32.600 -0.305 0.000 1.466 25 M HN 0.806 nan 8.290 nan 0.000 0.412 26 G N 4.118 112.447 108.800 -0.785 0.000 2.519 26 G HA2 0.409 4.369 3.960 -0.000 0.000 0.306 26 G HA3 0.409 4.369 3.960 -0.000 0.000 0.306 26 G C 0.485 175.275 174.900 -0.184 0.000 0.965 26 G CA -0.298 44.638 45.100 -0.272 0.000 1.291 26 G HN 0.775 nan 8.290 nan 0.000 0.450 27 I N 1.839 122.281 120.570 -0.215 0.000 2.883 27 I HA 0.309 4.479 4.170 -0.000 0.000 0.230 27 I C 1.891 177.831 176.117 -0.295 0.000 1.052 27 I CA 0.833 61.970 61.300 -0.272 0.000 1.434 27 I CB 0.118 37.898 38.000 -0.367 0.000 1.269 27 I HN 0.564 nan 8.210 nan 0.000 0.436 28 G N 0.454 109.038 108.800 -0.360 0.000 2.363 28 G HA2 0.037 3.997 3.960 -0.000 0.000 0.213 28 G HA3 0.037 3.997 3.960 -0.000 0.000 0.213 28 G C -0.226 174.579 174.900 -0.158 0.000 1.028 28 G CA -0.095 44.881 45.100 -0.207 0.000 0.822 28 G HN 0.860 nan 8.290 nan 0.000 0.536 36 N N 1.836 120.531 118.700 -0.009 0.000 2.585 36 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 36 N C 1.178 176.678 175.510 -0.016 0.000 1.102 36 N CA 1.514 54.561 53.050 -0.005 0.000 0.920 36 N CB -0.287 38.207 38.487 0.010 0.000 0.963 36 N HN 0.833 nan 8.380 nan 0.000 0.447 37 A N 0.614 123.415 122.820 -0.032 0.000 2.251 37 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 37 A C 1.918 179.475 177.584 -0.044 0.000 1.187 37 A CA -0.034 51.978 52.037 -0.043 0.000 0.823 37 A CB -0.251 18.708 19.000 -0.069 0.000 0.846 37 A HN 0.295 nan 8.150 nan 0.000 0.486 38 E N 0.398 120.575 120.200 -0.039 0.000 2.077 38 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 38 E C 0.946 177.530 176.600 -0.027 0.000 0.989 38 E CA 1.115 57.493 56.400 -0.037 0.000 0.800 38 E CB -0.161 29.521 29.700 -0.031 0.000 0.746 38 E HN 0.547 nan 8.360 nan 0.000 0.452 39 D N 1.023 121.412 120.400 -0.019 0.000 2.158 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 39 D C 2.200 178.496 176.300 -0.006 0.000 0.995 39 D CA 1.402 55.396 54.000 -0.011 0.000 0.846 39 D CB -0.135 40.661 40.800 -0.007 0.000 0.941 39 D HN 0.361 nan 8.370 nan 0.000 0.456 40 I N -1.711 118.855 120.570 -0.007 0.000 2.353 40 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 40 I C 2.404 178.526 176.117 0.008 0.000 1.119 40 I CA 0.755 62.057 61.300 0.003 0.000 1.417 40 I CB -0.551 37.451 38.000 0.003 0.000 1.078 40 I HN -0.112 nan 8.210 nan 0.000 0.421 41 L N 1.836 123.052 121.223 -0.011 0.000 2.083 41 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 41 L C 2.807 179.666 176.870 -0.019 0.000 1.083 41 L CA 1.552 56.379 54.840 -0.022 0.000 0.752 41 L CB -1.109 40.917 42.059 -0.054 0.000 0.899 41 L HN 0.446 nan 8.230 nan 0.000 0.433 42 G N -0.614 108.176 108.800 -0.017 0.000 2.498 42 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 42 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 42 G C 1.404 176.306 174.900 0.004 0.000 1.119 42 G CA 0.522 45.615 45.100 -0.013 0.000 0.766 42 G HN 0.465 nan 8.290 nan 0.000 0.552 43 E N -0.516 119.694 120.200 0.016 0.000 2.132 43 E HA 0.181 4.531 4.350 -0.000 0.000 0.193 43 E C 2.192 178.828 176.600 0.060 0.000 0.951 43 E CA -0.173 56.245 56.400 0.031 0.000 0.843 43 E CB 0.011 29.727 29.700 0.026 0.000 0.807 43 E HN 0.377 nan 8.360 nan 0.000 0.467 44 I N 1.889 122.509 120.570 0.084 0.000 2.756 44 I HA -0.173 3.997 4.170 -0.000 0.000 0.262 44 I C 1.970 178.252 176.117 0.275 0.000 1.225 44 I CA 1.471 62.873 61.300 0.171 0.000 1.472 44 I CB 0.116 38.242 38.000 0.209 0.000 1.094 44 I HN 0.200 nan 8.210 nan 0.000 0.454 45 T N -4.101 110.527 114.554 0.123 0.000 3.026 45 T HA 0.361 4.711 4.350 -0.000 0.000 0.245 45 T C 1.485 176.209 174.700 0.040 0.000 1.004 45 T CA 0.572 62.700 62.100 0.048 0.000 1.069 45 T CB 0.814 69.571 68.868 -0.184 0.000 1.005 45 T HN 0.365 nan 8.240 nan 0.000 0.472 46 G N 1.587 110.400 108.800 0.023 0.000 2.213 46 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 46 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 46 G C -0.066 174.831 174.900 -0.005 0.000 0.992 46 G CA 0.223 45.333 45.100 0.016 0.000 0.632 46 G HN 1.038 nan 8.290 nan 0.000 0.511 47 Q N -0.128 119.657 119.800 -0.025 0.000 2.433 47 Q HA 0.790 5.130 4.340 -0.000 0.000 0.279 47 Q C 0.127 176.105 176.000 -0.037 0.000 1.105 47 Q CA -1.219 54.566 55.803 -0.030 0.000 0.815 47 Q CB 1.241 29.957 28.738 -0.037 0.000 1.403 47 Q HN 0.210 nan 8.270 nan 0.000 0.435 48 M N 3.095 122.677 119.600 -0.030 0.000 2.260 48 M HA 0.143 4.623 4.480 -0.000 0.000 0.348 48 M C -1.982 174.294 176.300 -0.039 0.000 1.342 48 M CA -0.882 54.400 55.300 -0.030 0.000 1.040 48 M CB 0.498 33.084 32.600 -0.024 0.000 1.810 48 M HN 0.582 nan 8.290 nan 0.000 0.453 49 P HA 0.492 nan 4.420 nan 0.000 0.283 49 P C -1.531 175.748 177.300 -0.034 0.000 1.278 49 P CA -0.543 62.531 63.100 -0.044 0.000 0.834 49 P CB 1.196 32.867 31.700 -0.048 0.000 1.150 50 V N -2.090 117.805 119.914 -0.031 0.000 2.823 50 V HA 0.585 4.705 4.120 -0.000 0.000 0.312 50 V C 0.326 176.410 176.094 -0.017 0.000 1.072 50 V CA -1.244 61.041 62.300 -0.024 0.000 0.937 50 V CB 1.793 33.601 31.823 -0.024 0.000 1.013 50 V HN 0.372 nan 8.190 nan 0.000 0.430 51 R N 1.024 121.514 120.500 -0.017 0.000 2.738 51 R HA 0.480 4.819 4.340 -0.000 0.000 0.268 51 R C -0.217 176.080 176.300 -0.005 0.000 1.062 51 R CA -0.031 56.060 56.100 -0.014 0.000 1.158 51 R CB 0.697 30.988 30.300 -0.016 0.000 1.046 51 R HN 0.884 nan 8.270 nan 0.000 0.493 52 T N 3.025 117.580 114.554 0.000 0.000 2.847 52 T HA 0.311 4.661 4.350 -0.000 0.000 0.291 52 T C -0.337 174.363 174.700 -0.000 0.000 0.998 52 T CA -0.704 61.402 62.100 0.010 0.000 0.967 52 T CB 1.276 70.175 68.868 0.052 0.000 0.954 52 T HN 0.262 nan 8.240 nan 0.000 0.441 53 K N 1.650 122.047 120.400 -0.005 0.000 2.095 53 K HA 0.858 5.178 4.320 -0.000 0.000 0.252 53 K C -0.072 176.524 176.600 -0.006 0.000 0.977 53 K CA -0.836 55.447 56.287 -0.008 0.000 0.900 53 K CB 1.524 34.018 32.500 -0.010 0.000 1.060 53 K HN 0.585 nan 8.250 nan 0.000 0.449 54 A N 1.632 124.449 122.820 -0.005 0.000 2.312 54 A HA 0.640 4.960 4.320 -0.000 0.000 0.310 54 A C -0.870 176.713 177.584 -0.002 0.000 1.139 54 A CA -0.656 51.380 52.037 -0.002 0.000 0.886 54 A CB 0.928 19.930 19.000 0.002 0.000 1.350 54 A HN 0.651 nan 8.150 nan 0.000 0.479 55 K N -0.167 120.233 120.400 0.000 0.000 2.444 55 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 55 K C -1.293 175.311 176.600 0.006 0.000 0.993 55 K CA -0.886 55.402 56.287 0.001 0.000 0.847 55 K CB 1.952 34.451 32.500 -0.002 0.000 1.340 55 K HN 0.758 nan 8.250 nan 0.000 0.446 56 R N 0.151 120.656 120.500 0.008 0.000 1.168 56 R HA -0.114 4.226 4.340 -0.000 0.000 0.418 56 R C -0.851 175.460 176.300 0.018 0.000 1.353 56 R CA 0.369 56.477 56.100 0.012 0.000 1.272 56 R CB -1.190 29.117 30.300 0.011 0.000 3.598 56 R HN 0.762 nan 8.270 nan 0.000 0.493 57 T N 2.329 116.897 114.554 0.022 0.000 2.903 57 T HA 0.381 4.731 4.350 -0.000 0.000 0.314 57 T C 0.256 174.979 174.700 0.038 0.000 1.078 57 T CA -0.356 61.764 62.100 0.033 0.000 1.114 57 T CB 0.882 69.771 68.868 0.035 0.000 0.987 57 T HN 0.305 nan 8.240 nan 0.000 0.548 58 V N 1.489 121.436 119.914 0.054 0.000 2.686 58 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 58 V C 1.378 177.519 176.094 0.078 0.000 1.065 58 V CA -0.797 61.538 62.300 0.058 0.000 0.894 58 V CB 1.635 33.492 31.823 0.055 0.000 1.004 58 V HN 0.997 nan 8.190 nan 0.000 0.424 59 G N 2.707 111.542 108.800 0.058 0.000 2.491 59 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 59 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 59 G C 0.654 175.600 174.900 0.078 0.000 1.180 59 G CA 0.931 46.063 45.100 0.052 0.000 0.774 59 G HN 0.970 nan 8.290 nan 0.000 0.562 60 E N 0.520 120.770 120.200 0.083 0.000 2.311 60 E HA 0.038 4.388 4.350 -0.000 0.000 0.285 60 E C -0.194 176.528 176.600 0.202 0.000 1.122 60 E CA -0.730 55.736 56.400 0.111 0.000 1.145 60 E CB -1.331 28.422 29.700 0.087 0.000 1.066 60 E HN 0.425 nan 8.360 nan 0.000 0.461 61 F N 1.940 121.899 119.950 0.015 0.000 2.527 61 F HA -0.272 4.255 4.527 -0.000 0.000 0.171 61 F C -0.142 175.671 175.800 0.021 0.000 1.083 61 F CA 0.501 58.510 58.000 0.014 0.000 0.793 61 F CB -0.195 38.809 39.000 0.007 0.000 0.618 61 F HN 0.494 nan 8.300 nan 0.000 0.829 62 D N 2.252 122.770 120.400 0.196 0.000 2.879 62 D HA 0.179 4.819 4.640 -0.000 0.000 0.351 62 D C 0.780 177.121 176.300 0.068 0.000 1.239 62 D CA -0.317 53.727 54.000 0.073 0.000 0.771 62 D CB -0.084 40.756 40.800 0.067 0.000 1.176 62 D HN 0.416 nan 8.370 nan 0.000 0.496 63 I N -2.303 118.315 120.570 0.079 0.000 3.793 63 I HA 0.353 4.523 4.170 -0.000 0.000 0.315 63 I C 0.811 176.944 176.117 0.026 0.000 1.275 63 I CA -0.364 60.978 61.300 0.070 0.000 1.214 63 I CB 0.117 38.187 38.000 0.117 0.000 1.018 63 I HN -0.100 nan 8.210 nan 0.000 0.439 64 R N 2.658 123.154 120.500 -0.006 0.000 2.196 64 R HA 0.122 4.462 4.340 -0.000 0.000 0.340 64 R C 1.046 177.341 176.300 -0.009 0.000 1.043 64 R CA -0.081 56.008 56.100 -0.018 0.000 0.883 64 R CB 0.770 31.041 30.300 -0.048 0.000 1.078 64 R HN 0.383 nan 8.270 nan 0.000 0.462 65 E N 3.053 123.252 120.200 -0.002 0.000 1.996 65 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 65 E C 0.253 176.850 176.600 -0.006 0.000 1.002 65 E CA 1.174 57.574 56.400 -0.001 0.000 0.840 65 E CB -0.160 29.540 29.700 0.001 0.000 0.786 65 E HN 0.736 nan 8.360 nan 0.000 0.469 66 G N 1.532 110.327 108.800 -0.008 0.000 2.365 66 G HA2 0.302 4.262 3.960 -0.000 0.000 0.293 66 G HA3 0.302 4.262 3.960 -0.000 0.000 0.293 66 G C -1.088 173.804 174.900 -0.014 0.000 1.128 66 G CA 0.145 45.239 45.100 -0.010 0.000 0.971 66 G HN 0.453 nan 8.290 nan 0.000 0.422 67 D N 1.678 122.069 120.400 -0.014 0.000 2.898 67 D HA 0.061 4.701 4.640 -0.000 0.000 0.254 67 D C -3.358 172.932 176.300 -0.015 0.000 1.107 67 D CA -1.231 52.759 54.000 -0.017 0.000 0.729 67 D CB 0.478 41.264 40.800 -0.024 0.000 1.734 67 D HN 0.140 nan 8.370 nan 0.000 0.452 68 P HA 0.163 nan 4.420 nan 0.000 0.261 68 P C 0.249 177.536 177.300 -0.021 0.000 1.165 68 P CA 0.409 63.499 63.100 -0.017 0.000 0.759 68 P CB 0.431 32.123 31.700 -0.015 0.000 0.772 69 I N 1.103 121.653 120.570 -0.033 0.000 5.008 69 I HA 0.276 4.446 4.170 -0.000 0.000 0.374 69 I C 0.828 176.898 176.117 -0.077 0.000 1.184 69 I CA 0.033 61.300 61.300 -0.054 0.000 1.455 69 I CB 0.915 38.900 38.000 -0.025 0.000 1.902 69 I HN 0.508 nan 8.210 nan 0.000 0.629 70 G N 1.132 109.901 108.800 -0.051 0.000 2.488 70 G HA2 0.803 4.763 3.960 -0.000 0.000 0.301 70 G HA3 0.803 4.763 3.960 -0.000 0.000 0.301 70 G C -2.114 172.766 174.900 -0.034 0.000 1.339 70 G CA 0.101 45.164 45.100 -0.061 0.000 0.803 70 G HN 0.151 nan 8.290 nan 0.000 0.482 71 A N -0.429 122.365 122.820 -0.043 0.000 2.606 71 A HA 0.961 5.281 4.320 -0.000 0.000 0.293 71 A C -0.785 176.813 177.584 0.024 0.000 1.082 71 A CA -0.108 51.918 52.037 -0.018 0.000 0.685 71 A CB 2.085 21.050 19.000 -0.057 0.000 1.284 71 A HN 1.573 nan 8.150 nan 0.000 0.408 72 K N -0.643 119.769 120.400 0.020 0.000 2.555 72 K HA 0.804 5.124 4.320 -0.000 0.000 0.279 72 K C -1.840 174.733 176.600 -0.044 0.000 0.986 72 K CA -0.870 55.430 56.287 0.022 0.000 0.880 72 K CB 2.037 34.567 32.500 0.050 0.000 1.474 72 K HN 0.692 nan 8.250 nan 0.000 0.433 73 V N 0.941 120.804 119.914 -0.085 0.000 2.612 73 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 73 V C -0.821 175.184 176.094 -0.149 0.000 1.059 73 V CA -0.699 61.530 62.300 -0.119 0.000 0.886 73 V CB 1.643 33.372 31.823 -0.157 0.000 1.007 73 V HN 0.954 nan 8.190 nan 0.000 0.426 74 T N 3.596 118.080 114.554 -0.117 0.000 2.743 74 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 74 T C -0.594 174.038 174.700 -0.112 0.000 0.972 74 T CA -0.497 61.532 62.100 -0.117 0.000 0.967 74 T CB 0.795 69.614 68.868 -0.083 0.000 0.926 74 T HN 0.394 nan 8.240 nan 0.000 0.459 75 L N 3.372 124.514 121.223 -0.135 0.000 2.325 75 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 75 L C 0.606 177.440 176.870 -0.060 0.000 1.023 75 L CA -1.103 53.675 54.840 -0.102 0.000 0.811 75 L CB 1.715 43.692 42.059 -0.137 0.000 1.249 75 L HN 0.570 nan 8.230 nan 0.000 0.431 76 R N 1.216 121.697 120.500 -0.032 0.000 2.771 76 R HA 0.424 4.764 4.340 -0.000 0.000 0.274 76 R C -0.987 175.314 176.300 0.002 0.000 0.987 76 R CA -0.830 55.262 56.100 -0.014 0.000 0.908 76 R CB 2.057 32.350 30.300 -0.012 0.000 1.213 76 R HN 0.735 nan 8.270 nan 0.000 0.468 77 D N 0.784 121.191 120.400 0.012 0.000 3.639 77 D HA -0.258 4.382 4.640 -0.000 0.000 0.162 77 D C 0.903 177.220 176.300 0.028 0.000 1.054 77 D CA 1.600 55.613 54.000 0.020 0.000 1.085 77 D CB -0.251 40.557 40.800 0.014 0.000 0.547 77 D HN 0.719 nan 8.370 nan 0.000 0.595 78 E N 0.115 120.329 120.200 0.024 0.000 2.023 78 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 78 E C 2.237 178.860 176.600 0.039 0.000 1.003 78 E CA 1.499 57.915 56.400 0.028 0.000 0.809 78 E CB -0.186 29.527 29.700 0.021 0.000 0.755 78 E HN 0.348 nan 8.360 nan 0.000 0.449 79 M N 0.416 120.035 119.600 0.031 0.000 2.116 79 M HA -0.260 4.220 4.480 -0.000 0.000 0.255 79 M C 2.438 178.779 176.300 0.069 0.000 1.075 79 M CA 1.688 57.011 55.300 0.038 0.000 1.087 79 M CB -1.212 31.391 32.600 0.005 0.000 1.340 79 M HN 0.167 nan 8.290 nan 0.000 0.402 80 A N -0.218 122.634 122.820 0.052 0.000 1.873 80 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 80 A C 2.099 179.773 177.584 0.150 0.000 1.186 80 A CA 1.691 53.776 52.037 0.080 0.000 0.616 80 A CB -0.621 18.404 19.000 0.042 0.000 0.823 80 A HN 0.590 nan 8.150 nan 0.000 0.442 81 E N -0.258 120.002 120.200 0.100 0.000 2.072 81 E HA -0.147 4.202 4.350 -0.000 0.000 0.190 81 E C 1.903 178.537 176.600 0.056 0.000 0.982 81 E CA 1.069 57.514 56.400 0.075 0.000 0.803 81 E CB -0.173 29.549 29.700 0.037 0.000 0.755 81 E HN 0.706 nan 8.360 nan 0.000 0.453 82 E N 0.074 120.313 120.200 0.065 0.000 2.265 82 E HA -0.181 4.168 4.350 -0.000 0.000 0.196 82 E C 1.670 178.320 176.600 0.084 0.000 0.996 82 E CA 0.631 57.059 56.400 0.047 0.000 0.832 82 E CB -0.074 29.657 29.700 0.052 0.000 0.756 82 E HN 0.212 nan 8.360 nan 0.000 0.491 83 F N 1.096 121.047 119.950 0.001 0.000 2.147 83 F HA -0.005 4.522 4.527 -0.000 0.000 0.291 83 F C 1.884 177.709 175.800 0.040 0.000 1.093 83 F CA 0.850 58.859 58.000 0.016 0.000 1.263 83 F CB -0.087 38.920 39.000 0.012 0.000 1.036 83 F HN -0.140 nan 8.300 nan 0.000 0.481 84 L N 0.227 121.509 121.223 0.098 0.000 2.131 84 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 84 L C 2.451 179.275 176.870 -0.077 0.000 1.092 84 L CA 1.235 56.098 54.840 0.038 0.000 0.759 84 L CB -0.902 41.261 42.059 0.173 0.000 0.903 84 L HN 0.306 nan 8.230 nan 0.000 0.435 85 Q N -0.214 119.524 119.800 -0.102 0.000 2.077 85 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 85 Q C 2.051 177.974 176.000 -0.129 0.000 0.989 85 Q CA 2.311 58.025 55.803 -0.149 0.000 0.853 85 Q CB -0.250 28.394 28.738 -0.156 0.000 0.907 85 Q HN 0.632 nan 8.270 nan 0.000 0.418 86 T N -3.096 111.360 114.554 -0.164 0.000 3.107 86 T HA 0.398 4.748 4.350 -0.000 0.000 0.249 86 T C 1.393 175.954 174.700 -0.232 0.000 1.096 86 T CA 0.395 62.396 62.100 -0.164 0.000 1.012 86 T CB 0.505 69.287 68.868 -0.145 0.000 0.977 86 T HN 0.226 nan 8.240 nan 0.000 0.527 87 A N 1.269 123.897 122.820 -0.320 0.000 1.944 87 A HA 0.490 4.810 4.320 -0.000 0.000 0.207 87 A C 2.105 179.680 177.584 -0.015 0.000 1.265 87 A CA 0.007 51.878 52.037 -0.276 0.000 0.712 87 A CB -0.578 18.019 19.000 -0.671 0.000 0.915 87 A HN 0.395 nan 8.150 nan 0.000 0.470 88 L N -0.033 121.168 121.223 -0.036 0.000 2.042 88 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 88 L C -0.686 176.076 176.870 -0.180 0.000 1.076 88 L CA 1.550 56.289 54.840 -0.168 0.000 0.749 88 L CB -1.254 40.761 42.059 -0.075 0.000 0.893 88 L HN 0.239 nan 8.230 nan 0.000 0.432 89 P HA -0.155 nan 4.420 nan 0.000 0.223 89 P C 1.497 178.760 177.300 -0.061 0.000 1.144 89 P CA 1.178 64.239 63.100 -0.065 0.000 0.783 89 P CB 0.039 31.718 31.700 -0.035 0.000 0.771 90 L N -2.905 118.287 121.223 -0.051 0.000 2.554 90 L HA 0.172 4.512 4.340 -0.000 0.000 0.226 90 L C 1.179 178.049 176.870 0.000 0.000 1.137 90 L CA -0.158 54.680 54.840 -0.002 0.000 0.863 90 L CB -0.555 41.532 42.059 0.047 0.000 0.985 90 L HN -0.073 nan 8.230 nan 0.000 0.451 91 A N 0.175 122.928 122.820 -0.113 0.000 2.344 91 A HA 0.620 4.940 4.320 -0.000 0.000 0.307 91 A C -0.474 177.025 177.584 -0.141 0.000 1.151 91 A CA -0.476 51.476 52.037 -0.141 0.000 0.842 91 A CB 1.034 19.759 19.000 -0.458 0.000 1.350 91 A HN 0.197 nan 8.150 nan 0.000 0.459 92 E N 1.122 121.271 120.200 -0.084 0.000 3.037 92 E HA 0.327 4.677 4.350 -0.000 0.000 0.220 92 E C -1.095 175.481 176.600 -0.040 0.000 1.142 92 E CA -0.204 56.162 56.400 -0.057 0.000 0.888 92 E CB 0.758 30.448 29.700 -0.016 0.000 1.329 92 E HN 0.540 nan 8.360 nan 0.000 0.409 93 L N 1.682 122.853 121.223 -0.086 0.000 2.529 93 L HA 0.197 4.537 4.340 -0.000 0.000 0.287 93 L C 0.408 177.308 176.870 0.049 0.000 1.241 93 L CA 0.361 55.185 54.840 -0.025 0.000 0.857 93 L CB 0.168 42.169 42.059 -0.096 0.000 1.113 93 L HN 0.417 nan 8.230 nan 0.000 0.504 94 A N 1.508 124.415 122.820 0.145 0.000 2.556 94 A HA 0.510 4.830 4.320 -0.000 0.000 0.294 94 A C 0.580 178.289 177.584 0.208 0.000 1.091 94 A CA -0.427 51.681 52.037 0.119 0.000 0.704 94 A CB 1.320 20.374 19.000 0.090 0.000 1.300 94 A HN 0.721 nan 8.150 nan 0.000 0.406 95 T N 0.997 115.591 114.554 0.066 0.000 2.699 95 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 95 T C 2.265 177.071 174.700 0.176 0.000 1.036 95 T CA 2.633 64.743 62.100 0.016 0.000 1.147 95 T CB -0.381 68.458 68.868 -0.048 0.000 0.862 95 T HN 1.166 nan 8.240 nan 0.000 0.446 96 S N 2.035 117.827 115.700 0.153 0.000 2.382 96 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 96 S C 1.881 176.609 174.600 0.213 0.000 1.027 96 S CA 0.886 59.177 58.200 0.152 0.000 0.991 96 S CB -0.650 62.612 63.200 0.103 0.000 0.823 96 S HN 0.559 nan 8.310 nan 0.000 0.469 97 Q N 0.264 120.217 119.800 0.256 0.000 2.591 97 Q HA 0.152 4.492 4.340 -0.000 0.000 0.219 97 Q C -0.827 175.280 176.000 0.179 0.000 0.981 97 Q CA 0.347 56.278 55.803 0.213 0.000 0.945 97 Q CB -0.293 28.560 28.738 0.192 0.000 0.985 97 Q HN 0.560 nan 8.270 nan 0.000 0.542 98 F N -0.281 119.747 119.950 0.130 0.000 2.450 98 F HA 0.206 4.733 4.527 -0.000 0.000 0.332 98 F C 0.629 176.497 175.800 0.113 0.000 1.093 98 F CA -1.548 56.545 58.000 0.155 0.000 1.003 98 F CB 1.252 40.318 39.000 0.109 0.000 1.151 98 F HN -0.161 nan 8.300 nan 0.000 0.474 99 D N 0.473 121.018 120.400 0.242 0.000 2.356 99 D HA 0.081 4.721 4.640 -0.000 0.000 0.258 99 D C 0.255 176.649 176.300 0.158 0.000 1.279 99 D CA 0.331 54.421 54.000 0.151 0.000 1.016 99 D CB 0.633 41.491 40.800 0.096 0.000 1.107 99 D HN 0.510 nan 8.370 nan 0.000 0.544 100 D N -1.789 118.674 120.400 0.105 0.000 2.379 100 D HA 0.098 4.737 4.640 -0.000 0.000 0.208 100 D C 0.612 176.961 176.300 0.082 0.000 1.065 100 D CA 0.437 54.490 54.000 0.088 0.000 0.848 100 D CB 0.488 41.327 40.800 0.065 0.000 0.949 100 D HN 0.185 nan 8.370 nan 0.000 0.509 101 T N -1.184 113.420 114.554 0.084 0.000 3.054 101 T HA 0.361 4.711 4.350 -0.000 0.000 0.255 101 T C 1.378 176.127 174.700 0.081 0.000 1.035 101 T CA 0.308 62.450 62.100 0.069 0.000 0.941 101 T CB 0.869 69.768 68.868 0.052 0.000 1.026 101 T HN 0.210 nan 8.240 nan 0.000 0.533 102 G N 2.117 111.000 108.800 0.139 0.000 2.164 102 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.212 102 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.212 102 G C -0.352 174.687 174.900 0.232 0.000 1.031 102 G CA -0.653 44.570 45.100 0.205 0.000 0.730 102 G HN 0.534 nan 8.290 nan 0.000 0.501 103 N N -0.618 118.188 118.700 0.177 0.000 2.404 103 N HA 0.845 5.585 4.740 -0.000 0.000 0.297 103 N C -0.637 174.897 175.510 0.040 0.000 1.163 103 N CA -0.619 52.474 53.050 0.073 0.000 0.864 103 N CB 1.412 39.887 38.487 -0.021 0.000 1.247 103 N HN 0.492 nan 8.380 nan 0.000 0.510 104 F N -1.215 118.583 119.950 -0.254 0.000 2.628 104 F HA 0.655 5.182 4.527 -0.000 0.000 0.309 104 F C -1.060 174.638 175.800 -0.171 0.000 1.108 104 F CA -0.771 56.961 58.000 -0.446 0.000 0.971 104 F CB 1.601 39.837 39.000 -1.273 0.000 1.279 104 F HN 0.259 nan 8.300 nan 0.000 0.441 105 S N 3.024 118.691 115.700 -0.056 0.000 2.541 105 S HA 0.866 5.336 4.470 -0.000 0.000 0.280 105 S C -1.417 173.289 174.600 0.176 0.000 1.112 105 S CA -0.569 57.578 58.200 -0.087 0.000 0.925 105 S CB 1.051 64.156 63.200 -0.157 0.000 1.067 105 S HN 0.869 nan 8.310 nan 0.000 0.479 106 F N 1.203 121.176 119.950 0.038 0.000 2.620 106 F HA 0.974 5.501 4.527 -0.000 0.000 0.320 106 F C 0.390 176.227 175.800 0.061 0.000 1.069 106 F CA -0.302 57.744 58.000 0.076 0.000 0.953 106 F CB 0.684 39.760 39.000 0.126 0.000 1.322 106 F HN 1.056 nan 8.300 nan 0.000 0.479 129 D N 3.608 123.987 120.400 -0.036 0.000 2.253 129 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 129 D C -0.660 175.537 176.300 -0.172 0.000 1.049 129 D CA -0.169 53.792 54.000 -0.064 0.000 0.929 129 D CB 2.934 43.759 40.800 0.042 0.000 1.176 129 D HN 0.208 nan 8.370 nan 0.000 0.437 130 V N 1.720 121.402 119.914 -0.387 0.000 2.488 130 V HA 0.222 4.342 4.120 -0.000 0.000 0.293 130 V C -0.240 175.503 176.094 -0.584 0.000 1.027 130 V CA -0.592 61.381 62.300 -0.545 0.000 0.862 130 V CB 1.856 33.101 31.823 -0.963 0.000 1.008 130 V HN 0.503 nan 8.190 nan 0.000 0.428 131 T N 4.220 118.551 114.554 -0.370 0.000 2.794 131 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 131 T C -0.325 174.160 174.700 -0.358 0.000 0.987 131 T CA -0.489 61.399 62.100 -0.354 0.000 0.993 131 T CB 1.900 70.617 68.868 -0.252 0.000 0.939 131 T HN 0.299 nan 8.240 nan 0.000 0.449 132 V N 3.930 123.524 119.914 -0.532 0.000 2.378 132 V HA 0.388 4.508 4.120 -0.000 0.000 0.288 132 V C 0.078 175.962 176.094 -0.349 0.000 1.016 132 V CA -0.932 61.085 62.300 -0.472 0.000 0.840 132 V CB 1.309 32.666 31.823 -0.776 0.000 0.994 132 V HN 0.876 nan 8.190 nan 0.000 0.431 133 N N 5.106 123.685 118.700 -0.201 0.000 2.457 133 N HA 0.590 5.330 4.740 -0.000 0.000 0.250 133 N C -1.073 174.353 175.510 -0.141 0.000 0.982 133 N CA -0.539 52.413 53.050 -0.163 0.000 0.941 133 N CB 0.819 39.212 38.487 -0.157 0.000 1.120 133 N HN 0.574 nan 8.380 nan 0.000 0.505 134 L N 3.004 124.163 121.223 -0.107 0.000 2.331 134 L HA 0.758 5.098 4.340 -0.000 0.000 0.275 134 L C -0.225 176.517 176.870 -0.213 0.000 1.022 134 L CA -0.778 53.991 54.840 -0.118 0.000 0.812 134 L CB 1.768 43.827 42.059 -0.001 0.000 1.257 134 L HN 0.229 nan 8.230 nan 0.000 0.435 135 V N 1.605 121.355 119.914 -0.273 0.000 3.301 135 V HA 0.420 4.539 4.120 -0.000 0.000 0.291 135 V C -1.049 174.906 176.094 -0.233 0.000 1.549 135 V CA -0.698 61.426 62.300 -0.293 0.000 1.061 135 V CB 2.904 34.385 31.823 -0.570 0.000 1.154 135 V HN 0.743 nan 8.190 nan 0.000 0.466 136 R N 2.296 122.699 120.500 -0.162 0.000 2.543 136 R HA 0.379 4.719 4.340 -0.000 0.000 0.268 136 R C -1.847 174.460 176.300 0.011 0.000 1.067 136 R CA -1.235 54.781 56.100 -0.140 0.000 1.142 136 R CB 0.584 30.684 30.300 -0.333 0.000 1.110 136 R HN 0.514 nan 8.270 nan 0.000 0.549 137 P HA -0.244 nan 4.420 nan 0.000 0.209 137 P C 0.731 178.113 177.300 0.137 0.000 1.080 137 P CA 1.563 64.710 63.100 0.078 0.000 0.971 137 P CB -0.179 31.563 31.700 0.071 0.000 0.768 138 G N -2.021 106.883 108.800 0.174 0.000 3.337 138 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 138 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 138 G C 0.852 175.846 174.900 0.157 0.000 1.295 138 G CA -0.169 45.004 45.100 0.122 0.000 1.427 138 G HN 0.217 nan 8.290 nan 0.000 0.535 139 Y N 1.014 121.347 120.300 0.056 0.000 2.224 139 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 139 Y C 2.670 178.581 175.900 0.018 0.000 1.146 139 Y CA 1.636 59.761 58.100 0.042 0.000 1.182 139 Y CB -0.111 38.362 38.460 0.021 0.000 0.983 139 Y HN 0.356 nan 8.280 nan 0.000 0.524 140 R N -0.176 120.334 120.500 0.016 0.000 2.174 140 R HA -0.205 4.135 4.340 -0.000 0.000 0.253 140 R C 1.816 178.037 176.300 -0.132 0.000 1.165 140 R CA 1.935 57.994 56.100 -0.069 0.000 0.984 140 R CB -0.667 29.631 30.300 -0.004 0.000 0.873 140 R HN 0.335 nan 8.270 nan 0.000 0.456 141 V N 0.485 120.334 119.914 -0.108 0.000 2.660 141 V HA -0.245 3.875 4.120 -0.000 0.000 0.257 141 V C 2.105 178.112 176.094 -0.146 0.000 1.088 141 V CA 1.950 64.188 62.300 -0.104 0.000 1.106 141 V CB -0.499 31.277 31.823 -0.079 0.000 0.686 141 V HN 0.594 nan 8.190 nan 0.000 0.481 142 A N -1.827 120.839 122.820 -0.256 0.000 2.343 142 A HA 0.178 4.498 4.320 -0.000 0.000 0.223 142 A C 1.895 179.316 177.584 -0.272 0.000 1.214 142 A CA 0.042 51.917 52.037 -0.269 0.000 0.900 142 A CB 0.138 18.930 19.000 -0.347 0.000 0.942 142 A HN 0.319 nan 8.150 nan 0.000 0.507 143 K N 0.489 120.723 120.400 -0.277 0.000 2.355 143 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 143 K C 0.606 177.147 176.600 -0.099 0.000 1.039 143 K CA 0.021 56.200 56.287 -0.180 0.000 1.075 143 K CB 0.410 32.810 32.500 -0.168 0.000 0.870 143 K HN 0.757 nan 8.250 nan 0.000 0.540 144 R N 0.531 120.976 120.500 -0.092 0.000 2.577 144 R HA 0.212 4.552 4.340 -0.000 0.000 0.269 144 R C -0.018 176.252 176.300 -0.051 0.000 1.084 144 R CA -0.386 55.679 56.100 -0.058 0.000 1.163 144 R CB 0.562 30.831 30.300 -0.051 0.000 1.100 144 R HN -0.307 nan 8.270 nan 0.000 0.547 145 D N 0.504 120.882 120.400 -0.037 0.000 2.110 145 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 145 D C -0.136 176.145 176.300 -0.030 0.000 0.975 145 D CA 1.363 55.344 54.000 -0.032 0.000 0.839 145 D CB 0.133 40.919 40.800 -0.024 0.000 0.996 145 D HN 0.408 nan 8.370 nan 0.000 0.464 146 K N 0.411 120.794 120.400 -0.028 0.000 2.218 146 K HA 0.494 4.814 4.320 -0.000 0.000 0.276 146 K C 0.452 177.034 176.600 -0.029 0.000 1.022 146 K CA 0.030 56.302 56.287 -0.025 0.000 0.946 146 K CB 1.201 33.689 32.500 -0.021 0.000 1.000 146 K HN 0.011 nan 8.250 nan 0.000 0.468 147 A N 1.412 124.216 122.820 -0.027 0.000 2.681 147 A HA -0.219 4.101 4.320 -0.000 0.000 0.304 147 A C 0.593 178.155 177.584 -0.037 0.000 1.516 147 A CA 1.051 53.071 52.037 -0.029 0.000 0.837 147 A CB -2.390 16.595 19.000 -0.026 0.000 0.998 147 A HN 0.819 nan 8.150 nan 0.000 0.466 148 S N -1.505 114.170 115.700 -0.043 0.000 2.580 148 S HA 0.624 5.094 4.470 -0.000 0.000 0.266 148 S C 0.116 174.684 174.600 -0.054 0.000 1.354 148 S CA 0.505 58.671 58.200 -0.057 0.000 1.008 148 S CB 1.208 64.369 63.200 -0.065 0.000 0.898 148 S HN 1.166 nan 8.310 nan 0.000 0.555 149 R N -0.336 120.125 120.500 -0.065 0.000 2.710 149 R HA 0.530 4.870 4.340 -0.000 0.000 0.270 149 R C -0.965 175.299 176.300 -0.061 0.000 1.021 149 R CA -0.268 55.800 56.100 -0.053 0.000 0.889 149 R CB 1.989 32.262 30.300 -0.046 0.000 1.243 149 R HN 0.816 nan 8.270 nan 0.000 0.464 150 S N 2.295 117.971 115.700 -0.040 0.000 2.584 150 S HA 0.413 4.883 4.470 -0.000 0.000 0.273 150 S C 0.063 174.656 174.600 -0.013 0.000 1.311 150 S CA -0.594 57.588 58.200 -0.030 0.000 1.034 150 S CB 0.321 63.514 63.200 -0.011 0.000 0.939 150 S HN 0.392 nan 8.310 nan 0.000 0.513 151 I N 5.669 126.246 120.570 0.011 0.000 2.452 151 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 151 I C -1.924 174.237 176.117 0.073 0.000 1.079 151 I CA -2.333 59.002 61.300 0.059 0.000 1.387 151 I CB 0.024 38.110 38.000 0.143 0.000 1.404 151 I HN 0.465 nan 8.210 nan 0.000 0.522 152 P HA 0.020 nan 4.420 nan 0.000 0.266 152 P C 1.178 178.534 177.300 0.094 0.000 1.195 152 P CA 0.115 63.253 63.100 0.064 0.000 0.768 152 P CB 0.410 32.140 31.700 0.050 0.000 0.838 153 T N 0.195 114.791 114.554 0.070 0.000 2.778 153 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 153 T C 1.301 176.048 174.700 0.079 0.000 1.050 153 T CA 1.344 63.485 62.100 0.069 0.000 1.137 153 T CB -0.519 68.379 68.868 0.050 0.000 0.860 153 T HN 0.224 nan 8.240 nan 0.000 0.468 154 K N 0.459 120.912 120.400 0.089 0.000 2.147 154 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 154 K C 2.113 178.794 176.600 0.136 0.000 1.049 154 K CA 1.316 57.662 56.287 0.098 0.000 0.936 154 K CB -0.514 32.045 32.500 0.098 0.000 0.722 154 K HN 0.520 nan 8.250 nan 0.000 0.446 155 H N 0.047 119.143 119.070 0.044 0.000 2.539 155 H HA 0.202 4.758 4.556 -0.000 0.000 0.269 155 H C -0.250 175.110 175.328 0.053 0.000 0.980 155 H CA -0.045 56.032 56.048 0.049 0.000 1.152 155 H CB 0.388 30.181 29.762 0.052 0.000 1.407 155 H HN -0.135 nan 8.280 nan 0.000 0.564 156 R N 0.973 121.532 120.500 0.099 0.000 2.491 156 R HA 0.066 4.406 4.340 -0.000 0.000 0.283 156 R C -0.265 176.040 176.300 0.009 0.000 1.072 156 R CA -0.638 55.500 56.100 0.064 0.000 1.048 156 R CB 0.562 30.907 30.300 0.075 0.000 0.983 156 R HN 0.176 nan 8.270 nan 0.000 0.450 157 L N 2.768 123.985 121.223 -0.010 0.000 2.467 157 L HA 0.082 4.422 4.340 -0.000 0.000 0.270 157 L C -0.372 176.512 176.870 0.024 0.000 1.205 157 L CA 0.352 55.181 54.840 -0.019 0.000 0.828 157 L CB 0.395 42.433 42.059 -0.034 0.000 1.101 157 L HN 0.543 nan 8.230 nan 0.000 0.479 158 N N 3.402 122.121 118.700 0.031 0.000 2.362 158 N HA 0.518 5.258 4.740 -0.000 0.000 0.299 158 N C -2.232 173.319 175.510 0.068 0.000 1.170 158 N CA -1.330 51.748 53.050 0.046 0.000 0.825 158 N CB 0.996 39.501 38.487 0.029 0.000 1.299 158 N HN 0.319 nan 8.380 nan 0.000 0.502 159 P HA -0.165 nan 4.420 nan 0.000 0.215 159 P C 0.735 178.004 177.300 -0.051 0.000 1.153 159 P CA 1.522 64.661 63.100 0.066 0.000 0.853 159 P CB 0.165 31.897 31.700 0.053 0.000 0.788 160 A N 0.063 122.859 122.820 -0.040 0.000 1.865 160 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 160 A C 2.106 179.673 177.584 -0.029 0.000 1.191 160 A CA 2.121 54.123 52.037 -0.059 0.000 0.623 160 A CB -1.555 17.428 19.000 -0.029 0.000 0.826 160 A HN 0.119 nan 8.150 nan 0.000 0.444 161 D N -0.155 120.253 120.400 0.013 0.000 2.178 161 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 161 D C 2.189 178.545 176.300 0.094 0.000 0.980 161 D CA 1.323 55.350 54.000 0.044 0.000 0.842 161 D CB -0.160 40.658 40.800 0.031 0.000 0.948 161 D HN 0.462 nan 8.370 nan 0.000 0.472 162 A N 0.846 123.728 122.820 0.104 0.000 1.840 162 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 162 A C 2.578 180.274 177.584 0.186 0.000 1.198 162 A CA 0.969 53.146 52.037 0.233 0.000 0.608 162 A CB -0.856 18.366 19.000 0.371 0.000 0.839 162 A HN 0.094 nan 8.150 nan 0.000 0.443 163 V N 0.363 120.192 119.914 -0.143 0.000 2.282 163 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 163 V C 2.981 179.014 176.094 -0.102 0.000 1.057 163 V CA 2.151 64.241 62.300 -0.350 0.000 1.032 163 V CB -1.596 29.901 31.823 -0.543 0.000 0.645 163 V HN 0.657 nan 8.190 nan 0.000 0.447 164 A N 0.176 122.974 122.820 -0.036 0.000 1.836 164 A HA -0.285 4.035 4.320 -0.000 0.000 0.215 164 A C 2.065 179.690 177.584 0.068 0.000 1.214 164 A CA 2.262 54.306 52.037 0.012 0.000 0.636 164 A CB -1.101 17.925 19.000 0.042 0.000 0.847 164 A HN 0.508 nan 8.150 nan 0.000 0.451 165 F N 0.866 120.824 119.950 0.014 0.000 2.060 165 F HA -0.338 4.189 4.527 -0.000 0.000 0.293 165 F C 1.972 177.806 175.800 0.056 0.000 1.096 165 F CA 2.387 60.412 58.000 0.041 0.000 1.241 165 F CB -0.591 38.446 39.000 0.060 0.000 0.959 165 F HN 0.275 nan 8.300 nan 0.000 0.499 166 I N 0.125 120.687 120.570 -0.015 0.000 2.090 166 I HA -0.314 3.856 4.170 -0.000 0.000 0.236 166 I C 2.500 178.534 176.117 -0.139 0.000 1.064 166 I CA 1.983 63.219 61.300 -0.106 0.000 1.324 166 I CB -1.004 37.048 38.000 0.086 0.000 1.044 166 I HN 0.252 nan 8.210 nan 0.000 0.399 167 E N 0.754 120.902 120.200 -0.088 0.000 2.187 167 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 167 E C 1.876 178.421 176.600 -0.091 0.000 1.004 167 E CA 1.415 57.761 56.400 -0.089 0.000 0.813 167 E CB -0.069 29.576 29.700 -0.092 0.000 0.736 167 E HN 0.320 nan 8.360 nan 0.000 0.468 168 S N -0.431 115.201 115.700 -0.114 0.000 2.881 168 S HA -0.004 4.465 4.470 -0.000 0.000 0.228 168 S C -0.615 173.913 174.600 -0.120 0.000 0.965 168 S CA 0.552 58.687 58.200 -0.109 0.000 0.998 168 S CB -0.135 63.006 63.200 -0.097 0.000 0.795 168 S HN 0.182 nan 8.310 nan 0.000 0.518 169 T N 1.751 116.255 114.554 -0.084 0.000 3.634 169 T HA 0.245 4.595 4.350 -0.000 0.000 0.319 169 T C -1.626 173.234 174.700 0.267 0.000 0.773 169 T CA -0.545 61.602 62.100 0.079 0.000 1.085 169 T CB 0.070 68.902 68.868 -0.061 0.000 1.025 169 T HN 0.216 nan 8.240 nan 0.000 0.483 170 Y N 1.280 121.522 120.300 -0.096 0.000 3.178 170 Y HA -0.156 4.394 4.550 -0.000 0.000 0.200 170 Y C 0.383 176.232 175.900 -0.084 0.000 1.427 170 Y CA 0.913 58.966 58.100 -0.079 0.000 1.250 170 Y CB -2.105 36.315 38.460 -0.066 0.000 1.421 170 Y HN 1.032 nan 8.280 nan 0.000 0.506 171 D N -3.790 116.609 120.400 -0.002 0.000 2.995 171 D HA 0.561 5.201 4.640 -0.000 0.000 0.303 171 D C -1.170 175.092 176.300 -0.063 0.000 1.226 171 D CA -0.614 53.363 54.000 -0.038 0.000 0.727 171 D CB 0.461 41.231 40.800 -0.049 0.000 1.263 171 D HN 0.027 nan 8.370 nan 0.000 0.442 172 V N -0.463 119.409 119.914 -0.070 0.000 3.234 172 V HA 0.656 4.776 4.120 -0.000 0.000 0.317 172 V C 0.899 176.944 176.094 -0.081 0.000 1.147 172 V CA -0.345 61.912 62.300 -0.072 0.000 1.037 172 V CB 1.254 33.041 31.823 -0.061 0.000 1.148 172 V HN 0.877 nan 8.190 nan 0.000 0.455 173 E N -0.053 120.098 120.200 -0.081 0.000 3.565 173 E HA 0.384 4.734 4.350 -0.000 0.000 0.475 173 E C 0.093 176.653 176.600 -0.067 0.000 0.425 173 E CA -0.534 55.808 56.400 -0.097 0.000 2.837 173 E CB -0.223 29.407 29.700 -0.117 0.000 2.245 173 E HN 0.218 nan 8.360 nan 0.000 0.509 174 V N 0.000 119.872 119.914 -0.069 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 174 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556