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 1vql_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 0.000 175.875 175.800 0.125 0.000 0.967 10 F CA 0.000 58.073 58.000 0.121 0.000 1.383 10 F CB 0.000 39.078 39.000 0.130 0.000 1.145 11 H N 1.491 119.967 119.070 -0.990 0.000 2.448 11 H HA 0.198 4.754 4.556 -0.000 0.000 0.292 11 H C 1.640 176.814 175.328 -0.256 0.000 1.035 11 H CA 1.478 57.203 56.048 -0.539 0.000 1.349 11 H CB -0.495 28.808 29.762 -0.765 0.000 1.425 11 H HN 0.677 nan 8.280 nan 0.000 0.539 12 E N 0.553 120.228 120.200 -0.874 0.000 2.110 12 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 12 E C 1.047 177.512 176.600 -0.224 0.000 0.988 12 E CA 0.773 56.856 56.400 -0.527 0.000 0.804 12 E CB 0.180 29.579 29.700 -0.502 0.000 0.745 12 E HN 0.218 nan 8.360 nan 0.000 0.458 13 M N 0.164 119.677 119.600 -0.146 0.000 2.493 13 M HA 0.165 4.645 4.480 -0.000 0.000 0.244 13 M C 0.901 177.215 176.300 0.022 0.000 1.182 13 M CA 0.394 55.681 55.300 -0.023 0.000 0.981 13 M CB 0.474 33.093 32.600 0.031 0.000 1.551 13 M HN 0.048 nan 8.290 nan 0.000 0.476 14 R N 0.421 120.899 120.500 -0.038 0.000 2.576 14 R HA 0.140 4.480 4.340 -0.000 0.000 0.237 14 R C 0.023 176.269 176.300 -0.090 0.000 0.917 14 R CA 0.150 56.216 56.100 -0.057 0.000 1.002 14 R CB 0.741 31.068 30.300 0.044 0.000 1.428 14 R HN 0.538 nan 8.270 nan 0.000 0.603 15 E N 3.330 123.486 120.200 -0.075 0.000 2.351 15 E HA 0.192 4.542 4.350 -0.000 0.000 0.266 15 E C -2.331 174.161 176.600 -0.180 0.000 1.031 15 E CA -1.888 54.471 56.400 -0.069 0.000 0.911 15 E CB 0.242 29.938 29.700 -0.007 0.000 0.986 15 E HN -0.121 nan 8.360 nan 0.000 0.446 16 P HA -0.093 nan 4.420 nan 0.000 0.273 16 P C -0.502 176.328 177.300 -0.784 0.000 1.248 16 P CA 0.220 62.954 63.100 -0.610 0.000 0.817 16 P CB 0.383 31.584 31.700 -0.833 0.000 0.995 17 R N -1.551 118.510 120.500 -0.731 0.000 2.855 17 R HA 0.549 4.889 4.340 -0.000 0.000 0.274 17 R C -1.634 174.556 176.300 -0.183 0.000 0.997 17 R CA -0.871 55.003 56.100 -0.376 0.000 0.856 17 R CB 0.324 30.537 30.300 -0.146 0.000 1.378 17 R HN 0.169 nan 8.270 nan 0.000 0.462 18 I N 1.419 121.991 120.570 0.003 0.000 2.355 18 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 18 I C 0.996 177.106 176.117 -0.011 0.000 0.999 18 I CA -0.357 60.963 61.300 0.033 0.000 1.163 18 I CB 1.831 39.904 38.000 0.122 0.000 1.316 18 I HN 0.864 nan 8.210 nan 0.000 0.454 19 E N 7.221 127.385 120.200 -0.061 0.000 2.076 19 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 19 E C 0.007 176.588 176.600 -0.030 0.000 0.979 19 E CA 0.851 57.218 56.400 -0.055 0.000 0.807 19 E CB 0.534 30.161 29.700 -0.122 0.000 0.761 19 E HN 0.664 nan 8.360 nan 0.000 0.454 20 K N -1.089 119.283 120.400 -0.046 0.000 2.578 20 K HA 0.411 4.731 4.320 -0.000 0.000 0.269 20 K C -1.580 174.977 176.600 -0.071 0.000 0.941 20 K CA -0.860 55.397 56.287 -0.049 0.000 0.847 20 K CB 2.114 34.584 32.500 -0.051 0.000 1.397 20 K HN -0.130 nan 8.250 nan 0.000 0.422 21 V N 2.299 122.165 119.914 -0.080 0.000 2.378 21 V HA 0.306 4.426 4.120 -0.000 0.000 0.288 21 V C -0.844 175.143 176.094 -0.178 0.000 1.016 21 V CA -0.770 61.463 62.300 -0.111 0.000 0.840 21 V CB 1.611 33.405 31.823 -0.048 0.000 0.994 21 V HN 0.600 nan 8.190 nan 0.000 0.431 22 V N 6.308 126.110 119.914 -0.187 0.000 2.311 22 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 22 V C 0.103 176.075 176.094 -0.203 0.000 1.022 22 V CA -0.647 61.541 62.300 -0.186 0.000 0.830 22 V CB 1.578 33.309 31.823 -0.153 0.000 1.012 22 V HN 0.709 nan 8.190 nan 0.000 0.452 23 V N 2.887 122.652 119.914 -0.249 0.000 2.509 23 V HA 0.749 4.869 4.120 -0.000 0.000 0.284 23 V C -0.296 175.761 176.094 -0.061 0.000 1.047 23 V CA -0.022 62.148 62.300 -0.217 0.000 0.952 23 V CB 1.312 32.912 31.823 -0.371 0.000 0.988 23 V HN 1.025 nan 8.190 nan 0.000 0.469 24 H N 5.100 124.077 119.070 -0.154 0.000 3.094 24 H HA 0.475 5.030 4.556 -0.000 0.000 0.346 24 H C -2.124 173.146 175.328 -0.097 0.000 1.238 24 H CA -1.180 54.797 56.048 -0.119 0.000 1.209 24 H CB 2.054 31.748 29.762 -0.114 0.000 1.911 24 H HN 0.766 nan 8.280 nan 0.000 0.540 25 M N 3.184 122.313 119.600 -0.786 0.000 2.023 25 M HA 0.280 4.760 4.480 -0.000 0.000 0.325 25 M C 0.498 176.300 176.300 -0.829 0.000 0.963 25 M CA -0.718 54.185 55.300 -0.661 0.000 0.928 25 M CB 1.781 34.197 32.600 -0.308 0.000 1.429 25 M HN 0.792 nan 8.290 nan 0.000 0.404 26 G N 4.507 112.852 108.800 -0.758 0.000 2.741 26 G HA2 0.398 4.358 3.960 -0.000 0.000 0.301 26 G HA3 0.398 4.358 3.960 -0.000 0.000 0.301 26 G C 0.405 175.195 174.900 -0.183 0.000 0.834 26 G CA -0.267 44.670 45.100 -0.273 0.000 1.683 26 G HN 0.709 nan 8.290 nan 0.000 0.506 27 I N 1.383 121.819 120.570 -0.222 0.000 6.006 27 I HA 0.448 4.618 4.170 -0.000 0.000 0.187 27 I C 1.754 177.707 176.117 -0.273 0.000 0.901 27 I CA 0.368 61.508 61.300 -0.266 0.000 1.529 27 I CB 0.302 38.091 38.000 -0.351 0.000 1.326 27 I HN 0.441 nan 8.210 nan 0.000 0.447 28 G N -0.488 108.045 108.800 -0.444 0.000 4.806 28 G HA2 0.282 4.242 3.960 -0.000 0.000 0.222 28 G HA3 0.282 4.242 3.960 -0.000 0.000 0.222 28 G C -0.521 174.241 174.900 -0.230 0.000 0.789 28 G CA -0.028 44.911 45.100 -0.269 0.000 1.154 28 G HN 0.866 nan 8.290 nan 0.000 0.693 36 N N 1.687 120.381 118.700 -0.009 0.000 2.417 36 N HA -0.086 4.654 4.740 -0.000 0.000 0.187 36 N C 1.332 176.832 175.510 -0.016 0.000 1.027 36 N CA 1.790 54.837 53.050 -0.006 0.000 0.891 36 N CB -0.444 38.048 38.487 0.008 0.000 0.956 36 N HN 0.904 nan 8.380 nan 0.000 0.442 37 A N 0.735 123.536 122.820 -0.031 0.000 2.206 37 A HA -0.031 4.289 4.320 -0.000 0.000 0.211 37 A C 2.005 179.563 177.584 -0.044 0.000 1.158 37 A CA 0.304 52.316 52.037 -0.041 0.000 0.761 37 A CB -0.391 18.570 19.000 -0.066 0.000 0.801 37 A HN 0.351 nan 8.150 nan 0.000 0.473 38 E N 0.508 120.684 120.200 -0.040 0.000 2.085 38 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 38 E C 1.086 177.669 176.600 -0.029 0.000 0.994 38 E CA 1.309 57.686 56.400 -0.039 0.000 0.801 38 E CB -0.223 29.458 29.700 -0.032 0.000 0.743 38 E HN 0.597 nan 8.360 nan 0.000 0.453 39 D N 0.950 121.338 120.400 -0.021 0.000 2.133 39 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 39 D C 2.235 178.530 176.300 -0.009 0.000 1.001 39 D CA 1.645 55.637 54.000 -0.013 0.000 0.844 39 D CB -0.315 40.480 40.800 -0.008 0.000 0.944 39 D HN 0.378 nan 8.370 nan 0.000 0.447 40 I N -1.288 119.276 120.570 -0.009 0.000 2.252 40 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 40 I C 2.506 178.625 176.117 0.004 0.000 1.102 40 I CA 0.986 62.286 61.300 0.000 0.000 1.385 40 I CB -0.639 37.361 38.000 0.000 0.000 1.064 40 I HN -0.093 nan 8.210 nan 0.000 0.414 41 L N 1.751 122.965 121.223 -0.015 0.000 2.083 41 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 41 L C 2.777 179.632 176.870 -0.024 0.000 1.083 41 L CA 1.541 56.365 54.840 -0.026 0.000 0.752 41 L CB -1.101 40.923 42.059 -0.057 0.000 0.899 41 L HN 0.465 nan 8.230 nan 0.000 0.433 42 G N -0.754 108.034 108.800 -0.021 0.000 2.535 42 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 42 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 42 G C 1.384 176.284 174.900 0.000 0.000 1.122 42 G CA 0.450 45.540 45.100 -0.016 0.000 0.769 42 G HN 0.464 nan 8.290 nan 0.000 0.549 43 E N -0.684 119.524 120.200 0.013 0.000 2.206 43 E HA 0.207 4.557 4.350 -0.000 0.000 0.195 43 E C 2.112 178.746 176.600 0.057 0.000 0.935 43 E CA -0.298 56.118 56.400 0.028 0.000 0.875 43 E CB 0.095 29.809 29.700 0.024 0.000 0.841 43 E HN 0.373 nan 8.360 nan 0.000 0.477 44 I N 1.874 122.491 120.570 0.079 0.000 2.830 44 I HA -0.175 3.995 4.170 -0.000 0.000 0.263 44 I C 2.128 178.398 176.117 0.255 0.000 1.230 44 I CA 1.412 62.810 61.300 0.164 0.000 1.480 44 I CB 0.126 38.246 38.000 0.201 0.000 1.095 44 I HN 0.201 nan 8.210 nan 0.000 0.455 45 T N -3.581 111.034 114.554 0.102 0.000 3.087 45 T HA 0.364 4.713 4.350 -0.000 0.000 0.237 45 T C 1.488 176.207 174.700 0.032 0.000 0.990 45 T CA 0.667 62.776 62.100 0.016 0.000 1.160 45 T CB 0.622 69.381 68.868 -0.182 0.000 0.923 45 T HN 0.335 nan 8.240 nan 0.000 0.442 46 G N 1.335 110.140 108.800 0.009 0.000 2.260 46 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.179 46 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.179 46 G C -0.104 174.791 174.900 -0.009 0.000 1.002 46 G CA 0.133 45.239 45.100 0.010 0.000 0.677 46 G HN 1.024 nan 8.290 nan 0.000 0.486 47 Q N -0.142 119.641 119.800 -0.028 0.000 2.495 47 Q HA 0.795 5.135 4.340 -0.000 0.000 0.287 47 Q C 0.045 176.023 176.000 -0.037 0.000 1.078 47 Q CA -1.230 54.554 55.803 -0.031 0.000 0.793 47 Q CB 1.162 29.878 28.738 -0.036 0.000 1.459 47 Q HN 0.168 nan 8.270 nan 0.000 0.422 48 M N 2.558 122.139 119.600 -0.031 0.000 2.245 48 M HA 0.130 4.610 4.480 -0.000 0.000 0.335 48 M C -1.946 174.330 176.300 -0.040 0.000 1.155 48 M CA -0.677 54.605 55.300 -0.031 0.000 1.055 48 M CB 0.247 32.833 32.600 -0.025 0.000 1.670 48 M HN 0.568 nan 8.290 nan 0.000 0.447 49 P HA 0.495 nan 4.420 nan 0.000 0.283 49 P C -1.512 175.767 177.300 -0.035 0.000 1.278 49 P CA -0.545 62.529 63.100 -0.044 0.000 0.834 49 P CB 1.256 32.928 31.700 -0.046 0.000 1.150 50 V N 0.136 120.032 119.914 -0.031 0.000 2.735 50 V HA 0.466 4.586 4.120 -0.000 0.000 0.310 50 V C 0.645 176.728 176.094 -0.018 0.000 1.061 50 V CA -1.121 61.164 62.300 -0.024 0.000 0.913 50 V CB 1.700 33.509 31.823 -0.024 0.000 1.005 50 V HN 0.454 nan 8.190 nan 0.000 0.428 51 R N 1.185 121.674 120.500 -0.018 0.000 2.738 51 R HA 0.444 4.784 4.340 -0.000 0.000 0.268 51 R C -0.208 176.086 176.300 -0.009 0.000 1.062 51 R CA -0.006 56.084 56.100 -0.017 0.000 1.158 51 R CB 0.546 30.835 30.300 -0.019 0.000 1.046 51 R HN 0.796 nan 8.270 nan 0.000 0.493 52 T N 3.001 117.552 114.554 -0.006 0.000 2.847 52 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 52 T C -0.179 174.517 174.700 -0.007 0.000 0.998 52 T CA -0.704 61.399 62.100 0.005 0.000 0.967 52 T CB 1.442 70.335 68.868 0.042 0.000 0.954 52 T HN 0.238 nan 8.240 nan 0.000 0.441 53 K N 1.562 121.956 120.400 -0.010 0.000 2.090 53 K HA 0.846 5.166 4.320 -0.000 0.000 0.249 53 K C -0.073 176.521 176.600 -0.011 0.000 0.995 53 K CA -0.808 55.471 56.287 -0.013 0.000 0.914 53 K CB 1.342 33.834 32.500 -0.013 0.000 1.057 53 K HN 0.607 nan 8.250 nan 0.000 0.462 54 A N 1.445 124.258 122.820 -0.011 0.000 2.344 54 A HA 0.627 4.947 4.320 -0.000 0.000 0.307 54 A C -0.993 176.588 177.584 -0.006 0.000 1.151 54 A CA -0.703 51.329 52.037 -0.008 0.000 0.842 54 A CB 1.039 20.035 19.000 -0.007 0.000 1.350 54 A HN 0.629 nan 8.150 nan 0.000 0.459 55 K N 0.179 120.577 120.400 -0.004 0.000 2.443 55 K HA 0.680 5.000 4.320 -0.000 0.000 0.251 55 K C -1.202 175.400 176.600 0.003 0.000 0.972 55 K CA -0.826 55.460 56.287 -0.002 0.000 0.833 55 K CB 2.036 34.533 32.500 -0.004 0.000 1.317 55 K HN 0.784 nan 8.250 nan 0.000 0.441 56 R N -0.021 120.482 120.500 0.005 0.000 1.070 56 R HA -0.121 4.219 4.340 -0.000 0.000 0.423 56 R C -0.856 175.453 176.300 0.015 0.000 1.363 56 R CA 0.448 56.554 56.100 0.010 0.000 1.323 56 R CB -1.031 29.274 30.300 0.009 0.000 3.683 56 R HN 0.716 nan 8.270 nan 0.000 0.499 57 T N 2.401 116.966 114.554 0.020 0.000 2.918 57 T HA 0.424 4.774 4.350 -0.000 0.000 0.302 57 T C 0.066 174.787 174.700 0.034 0.000 1.045 57 T CA -0.426 61.692 62.100 0.030 0.000 1.114 57 T CB 1.038 69.926 68.868 0.033 0.000 0.965 57 T HN 0.282 nan 8.240 nan 0.000 0.540 58 V N 2.192 122.135 119.914 0.047 0.000 2.638 58 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 58 V C 1.436 177.573 176.094 0.072 0.000 1.052 58 V CA -0.771 61.559 62.300 0.051 0.000 0.885 58 V CB 1.637 33.488 31.823 0.047 0.000 0.999 58 V HN 1.014 nan 8.190 nan 0.000 0.424 59 G N 2.968 111.802 108.800 0.057 0.000 2.529 59 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 59 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 59 G C 0.678 175.630 174.900 0.086 0.000 1.177 59 G CA 0.952 46.086 45.100 0.058 0.000 0.773 59 G HN 0.972 nan 8.290 nan 0.000 0.573 60 E N 0.520 120.772 120.200 0.088 0.000 2.030 60 E HA 0.010 4.360 4.350 -0.000 0.000 0.267 60 E C -0.069 176.654 176.600 0.204 0.000 1.172 60 E CA -0.704 55.766 56.400 0.116 0.000 1.080 60 E CB -1.381 28.372 29.700 0.088 0.000 1.080 60 E HN 0.440 nan 8.360 nan 0.000 0.446 61 F N 1.905 121.864 119.950 0.015 0.000 2.600 61 F HA -0.282 4.245 4.527 -0.000 0.000 0.183 61 F C -0.316 175.497 175.800 0.022 0.000 1.068 61 F CA 0.603 58.612 58.000 0.015 0.000 0.810 61 F CB -0.234 38.772 39.000 0.011 0.000 0.643 61 F HN 0.508 nan 8.300 nan 0.000 0.838 62 D N 2.173 122.689 120.400 0.193 0.000 2.849 62 D HA 0.189 4.829 4.640 -0.000 0.000 0.314 62 D C 0.778 177.117 176.300 0.066 0.000 1.210 62 D CA -0.245 53.791 54.000 0.060 0.000 0.756 62 D CB -0.068 40.762 40.800 0.050 0.000 1.222 62 D HN 0.405 nan 8.370 nan 0.000 0.521 63 I N -2.231 118.392 120.570 0.089 0.000 3.427 63 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 63 I C 1.012 177.150 176.117 0.036 0.000 1.249 63 I CA -0.390 60.956 61.300 0.075 0.000 1.421 63 I CB 0.108 38.176 38.000 0.113 0.000 1.086 63 I HN -0.096 nan 8.210 nan 0.000 0.448 64 R N 2.940 123.444 120.500 0.007 0.000 2.343 64 R HA 0.005 4.345 4.340 -0.000 0.000 0.326 64 R C 1.197 177.493 176.300 -0.007 0.000 1.055 64 R CA 0.164 56.259 56.100 -0.009 0.000 0.961 64 R CB 0.549 30.825 30.300 -0.041 0.000 0.978 64 R HN 0.442 nan 8.270 nan 0.000 0.443 65 E N 3.119 123.319 120.200 -0.001 0.000 1.997 65 E HA -0.096 4.254 4.350 -0.000 0.000 0.201 65 E C 0.231 176.827 176.600 -0.007 0.000 1.011 65 E CA 1.344 57.743 56.400 -0.001 0.000 0.847 65 E CB -0.164 29.537 29.700 0.001 0.000 0.787 65 E HN 0.737 nan 8.360 nan 0.000 0.472 66 G N 1.341 110.136 108.800 -0.009 0.000 2.350 66 G HA2 0.345 4.305 3.960 -0.000 0.000 0.306 66 G HA3 0.345 4.305 3.960 -0.000 0.000 0.306 66 G C -1.246 173.644 174.900 -0.016 0.000 1.094 66 G CA 0.006 45.099 45.100 -0.012 0.000 0.953 66 G HN 0.436 nan 8.290 nan 0.000 0.420 67 D N 1.847 122.236 120.400 -0.019 0.000 2.738 67 D HA 0.114 4.754 4.640 -0.000 0.000 0.229 67 D C -3.310 172.975 176.300 -0.025 0.000 1.200 67 D CA -1.350 52.636 54.000 -0.024 0.000 0.746 67 D CB 0.782 41.563 40.800 -0.032 0.000 1.597 67 D HN 0.120 nan 8.370 nan 0.000 0.471 68 P HA 0.139 nan 4.420 nan 0.000 0.261 68 P C 0.261 177.539 177.300 -0.038 0.000 1.165 68 P CA 0.371 63.454 63.100 -0.028 0.000 0.759 68 P CB 0.477 32.163 31.700 -0.024 0.000 0.772 69 I N 1.130 121.670 120.570 -0.049 0.000 4.827 69 I HA 0.283 4.453 4.170 -0.000 0.000 0.362 69 I C 0.837 176.895 176.117 -0.098 0.000 1.237 69 I CA 0.027 61.281 61.300 -0.077 0.000 1.366 69 I CB 0.924 38.895 38.000 -0.048 0.000 1.742 69 I HN 0.515 nan 8.210 nan 0.000 0.588 70 G N 1.228 109.985 108.800 -0.070 0.000 2.488 70 G HA2 0.792 4.752 3.960 -0.000 0.000 0.301 70 G HA3 0.792 4.752 3.960 -0.000 0.000 0.301 70 G C -2.121 172.747 174.900 -0.053 0.000 1.339 70 G CA 0.078 45.126 45.100 -0.087 0.000 0.803 70 G HN 0.150 nan 8.290 nan 0.000 0.482 71 A N -0.335 122.447 122.820 -0.063 0.000 2.589 71 A HA 0.880 5.200 4.320 -0.000 0.000 0.296 71 A C -0.775 176.817 177.584 0.014 0.000 1.062 71 A CA -0.139 51.882 52.037 -0.026 0.000 0.686 71 A CB 1.873 20.837 19.000 -0.061 0.000 1.282 71 A HN 1.473 nan 8.150 nan 0.000 0.404 72 K N -0.146 120.272 120.400 0.030 0.000 2.509 72 K HA 0.861 5.181 4.320 -0.000 0.000 0.266 72 K C -1.719 174.857 176.600 -0.039 0.000 0.987 72 K CA -0.888 55.419 56.287 0.033 0.000 0.868 72 K CB 2.333 34.864 32.500 0.053 0.000 1.421 72 K HN 0.569 nan 8.250 nan 0.000 0.444 73 V N 1.248 121.114 119.914 -0.081 0.000 2.524 73 V HA 0.312 4.432 4.120 -0.000 0.000 0.297 73 V C -0.757 175.252 176.094 -0.142 0.000 1.035 73 V CA -0.747 61.486 62.300 -0.113 0.000 0.867 73 V CB 1.645 33.380 31.823 -0.147 0.000 1.004 73 V HN 0.970 nan 8.190 nan 0.000 0.426 74 T N 3.889 118.377 114.554 -0.110 0.000 2.744 74 T HA 0.774 5.124 4.350 -0.000 0.000 0.291 74 T C -0.524 174.114 174.700 -0.104 0.000 0.957 74 T CA -0.453 61.582 62.100 -0.109 0.000 1.002 74 T CB 0.726 69.549 68.868 -0.076 0.000 0.919 74 T HN 0.367 nan 8.240 nan 0.000 0.468 75 L N 3.477 124.626 121.223 -0.122 0.000 2.325 75 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 75 L C 0.629 177.469 176.870 -0.049 0.000 1.023 75 L CA -1.052 53.733 54.840 -0.092 0.000 0.811 75 L CB 1.617 43.600 42.059 -0.126 0.000 1.249 75 L HN 0.581 nan 8.230 nan 0.000 0.431 76 R N 1.707 122.192 120.500 -0.024 0.000 2.673 76 R HA 0.418 4.758 4.340 -0.000 0.000 0.281 76 R C -1.112 175.193 176.300 0.009 0.000 0.991 76 R CA -0.817 55.279 56.100 -0.005 0.000 0.896 76 R CB 2.080 32.377 30.300 -0.005 0.000 1.201 76 R HN 0.720 nan 8.270 nan 0.000 0.457 77 D N 0.874 121.286 120.400 0.020 0.000 3.507 77 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 77 D C 0.871 177.191 176.300 0.033 0.000 1.323 77 D CA 1.288 55.304 54.000 0.027 0.000 1.106 77 D CB -0.145 40.666 40.800 0.020 0.000 0.619 77 D HN 0.724 nan 8.370 nan 0.000 0.732 78 E N -0.044 120.173 120.200 0.029 0.000 2.065 78 E HA -0.234 4.116 4.350 -0.000 0.000 0.201 78 E C 2.177 178.802 176.600 0.041 0.000 1.016 78 E CA 1.780 58.198 56.400 0.030 0.000 0.818 78 E CB -0.194 29.519 29.700 0.023 0.000 0.749 78 E HN 0.344 nan 8.360 nan 0.000 0.453 79 M N 0.072 119.691 119.600 0.033 0.000 2.143 79 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 79 M C 2.404 178.744 176.300 0.066 0.000 1.071 79 M CA 1.569 56.892 55.300 0.038 0.000 1.088 79 M CB -1.117 31.487 32.600 0.007 0.000 1.360 79 M HN 0.152 nan 8.290 nan 0.000 0.404 80 A N -0.136 122.718 122.820 0.057 0.000 1.872 80 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 80 A C 2.101 179.777 177.584 0.153 0.000 1.187 80 A CA 1.510 53.599 52.037 0.087 0.000 0.614 80 A CB -0.571 18.461 19.000 0.054 0.000 0.826 80 A HN 0.555 nan 8.150 nan 0.000 0.442 81 E N -0.063 120.198 120.200 0.102 0.000 2.028 81 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 81 E C 1.876 178.512 176.600 0.059 0.000 0.988 81 E CA 1.205 57.649 56.400 0.074 0.000 0.799 81 E CB -0.244 29.475 29.700 0.033 0.000 0.755 81 E HN 0.688 nan 8.360 nan 0.000 0.447 82 E N -0.026 120.212 120.200 0.063 0.000 2.333 82 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 82 E C 1.656 178.311 176.600 0.091 0.000 1.010 82 E CA 0.689 57.119 56.400 0.050 0.000 0.841 82 E CB -0.110 29.623 29.700 0.054 0.000 0.757 82 E HN 0.223 nan 8.360 nan 0.000 0.508 83 F N 0.823 120.775 119.950 0.004 0.000 2.188 83 F HA 0.028 4.555 4.527 -0.000 0.000 0.289 83 F C 1.872 177.699 175.800 0.045 0.000 1.082 83 F CA 0.698 58.710 58.000 0.020 0.000 1.282 83 F CB -0.100 38.910 39.000 0.016 0.000 1.060 83 F HN -0.145 nan 8.300 nan 0.000 0.493 84 L N 0.286 121.557 121.223 0.080 0.000 2.079 84 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 84 L C 2.467 179.286 176.870 -0.085 0.000 1.081 84 L CA 1.422 56.276 54.840 0.025 0.000 0.752 84 L CB -0.975 41.180 42.059 0.160 0.000 0.896 84 L HN 0.278 nan 8.230 nan 0.000 0.433 85 Q N -0.365 119.371 119.800 -0.107 0.000 2.112 85 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 85 Q C 1.970 177.896 176.000 -0.124 0.000 0.987 85 Q CA 2.268 57.979 55.803 -0.154 0.000 0.858 85 Q CB -0.243 28.394 28.738 -0.168 0.000 0.905 85 Q HN 0.662 nan 8.270 nan 0.000 0.420 86 T N -3.925 110.532 114.554 -0.161 0.000 3.069 86 T HA 0.457 4.807 4.350 -0.000 0.000 0.252 86 T C 1.396 175.963 174.700 -0.222 0.000 1.053 86 T CA 0.302 62.307 62.100 -0.158 0.000 0.964 86 T CB 0.621 69.406 68.868 -0.139 0.000 1.005 86 T HN 0.207 nan 8.240 nan 0.000 0.532 87 A N 1.301 123.934 122.820 -0.312 0.000 1.942 87 A HA 0.492 4.812 4.320 -0.000 0.000 0.209 87 A C 2.094 179.688 177.584 0.015 0.000 1.214 87 A CA 0.062 51.946 52.037 -0.255 0.000 0.686 87 A CB -0.531 18.080 19.000 -0.647 0.000 0.871 87 A HN 0.406 nan 8.150 nan 0.000 0.460 88 L N -0.131 121.063 121.223 -0.048 0.000 2.042 88 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 88 L C -0.727 176.034 176.870 -0.183 0.000 1.076 88 L CA 1.396 56.115 54.840 -0.201 0.000 0.749 88 L CB -1.307 40.688 42.059 -0.107 0.000 0.893 88 L HN 0.222 nan 8.230 nan 0.000 0.432 89 P HA -0.130 nan 4.420 nan 0.000 0.228 89 P C 1.056 178.327 177.300 -0.049 0.000 1.151 89 P CA 1.159 64.223 63.100 -0.060 0.000 0.770 89 P CB 0.044 31.725 31.700 -0.032 0.000 0.786 90 L N -2.441 118.759 121.223 -0.037 0.000 2.728 90 L HA 0.415 4.755 4.340 -0.000 0.000 0.235 90 L C 0.742 177.634 176.870 0.037 0.000 1.197 90 L CA -0.489 54.362 54.840 0.019 0.000 0.992 90 L CB -0.242 41.856 42.059 0.064 0.000 1.263 90 L HN -0.104 nan 8.230 nan 0.000 0.484 91 A N -0.023 122.753 122.820 -0.073 0.000 2.556 91 A HA 0.627 4.947 4.320 -0.000 0.000 0.294 91 A C -0.736 176.786 177.584 -0.104 0.000 1.091 91 A CA -0.525 51.459 52.037 -0.088 0.000 0.704 91 A CB 1.270 20.070 19.000 -0.333 0.000 1.300 91 A HN 0.225 nan 8.150 nan 0.000 0.406 92 E N 1.772 121.946 120.200 -0.043 0.000 2.969 92 E HA 0.335 4.685 4.350 -0.000 0.000 0.213 92 E C -0.786 175.805 176.600 -0.016 0.000 1.107 92 E CA -0.272 56.110 56.400 -0.031 0.000 1.007 92 E CB 0.496 30.196 29.700 0.000 0.000 1.326 92 E HN 0.565 nan 8.360 nan 0.000 0.432 93 L N 1.543 122.731 121.223 -0.059 0.000 2.554 93 L HA 0.121 4.460 4.340 -0.000 0.000 0.293 93 L C 0.454 177.364 176.870 0.067 0.000 1.252 93 L CA 0.355 55.194 54.840 -0.003 0.000 0.862 93 L CB 0.104 42.119 42.059 -0.074 0.000 1.113 93 L HN 0.392 nan 8.230 nan 0.000 0.510 94 A N 1.496 124.413 122.820 0.162 0.000 2.566 94 A HA 0.528 4.848 4.320 -0.000 0.000 0.292 94 A C 0.566 178.287 177.584 0.228 0.000 1.112 94 A CA -0.377 51.741 52.037 0.136 0.000 0.707 94 A CB 1.281 20.341 19.000 0.100 0.000 1.302 94 A HN 0.716 nan 8.150 nan 0.000 0.409 95 T N 0.997 115.604 114.554 0.087 0.000 2.652 95 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 95 T C 2.288 177.100 174.700 0.186 0.000 1.039 95 T CA 2.700 64.822 62.100 0.037 0.000 1.153 95 T CB -0.466 68.387 68.868 -0.026 0.000 0.863 95 T HN 1.179 nan 8.240 nan 0.000 0.428 96 S N 2.111 117.902 115.700 0.152 0.000 2.383 96 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 96 S C 1.820 176.544 174.600 0.208 0.000 1.030 96 S CA 0.988 59.279 58.200 0.150 0.000 1.002 96 S CB -0.725 62.536 63.200 0.101 0.000 0.829 96 S HN 0.569 nan 8.310 nan 0.000 0.467 97 Q N 0.438 120.386 119.800 0.248 0.000 2.576 97 Q HA 0.192 4.532 4.340 -0.000 0.000 0.219 97 Q C -0.885 175.205 176.000 0.151 0.000 0.976 97 Q CA 0.268 56.189 55.803 0.196 0.000 0.977 97 Q CB -0.327 28.513 28.738 0.170 0.000 0.988 97 Q HN 0.557 nan 8.270 nan 0.000 0.555 98 F N -0.750 119.273 119.950 0.121 0.000 2.556 98 F HA 0.248 4.775 4.527 -0.000 0.000 0.327 98 F C 0.558 176.422 175.800 0.107 0.000 1.059 98 F CA -1.389 56.697 58.000 0.145 0.000 0.953 98 F CB 1.426 40.486 39.000 0.101 0.000 1.227 98 F HN -0.174 nan 8.300 nan 0.000 0.478 99 D N 0.118 120.678 120.400 0.265 0.000 2.414 99 D HA 0.139 4.779 4.640 -0.000 0.000 0.259 99 D C 0.016 176.412 176.300 0.160 0.000 1.269 99 D CA 0.323 54.420 54.000 0.163 0.000 1.028 99 D CB 0.556 41.425 40.800 0.115 0.000 1.093 99 D HN 0.470 nan 8.370 nan 0.000 0.545 100 D N -1.770 118.694 120.400 0.106 0.000 2.369 100 D HA 0.110 4.750 4.640 -0.000 0.000 0.211 100 D C 0.522 176.868 176.300 0.077 0.000 1.077 100 D CA 0.357 54.408 54.000 0.085 0.000 0.842 100 D CB 0.559 41.397 40.800 0.063 0.000 0.947 100 D HN 0.154 nan 8.370 nan 0.000 0.509 101 T N -1.521 113.083 114.554 0.084 0.000 2.985 101 T HA 0.351 4.701 4.350 -0.000 0.000 0.254 101 T C 1.379 176.126 174.700 0.079 0.000 1.021 101 T CA 0.322 62.462 62.100 0.067 0.000 0.957 101 T CB 1.107 70.005 68.868 0.050 0.000 1.047 101 T HN 0.176 nan 8.240 nan 0.000 0.511 102 G N 2.058 110.941 108.800 0.139 0.000 2.145 102 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.176 102 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.176 102 G C -0.415 174.635 174.900 0.249 0.000 1.013 102 G CA -0.714 44.508 45.100 0.203 0.000 0.689 102 G HN 0.509 nan 8.290 nan 0.000 0.506 103 N N -0.583 118.240 118.700 0.204 0.000 2.335 103 N HA 0.849 5.589 4.740 -0.000 0.000 0.304 103 N C -0.645 174.911 175.510 0.076 0.000 1.135 103 N CA -0.805 52.313 53.050 0.114 0.000 0.817 103 N CB 1.525 40.011 38.487 -0.002 0.000 1.294 103 N HN 0.447 nan 8.380 nan 0.000 0.497 104 F N -1.239 118.568 119.950 -0.239 0.000 2.619 104 F HA 0.689 5.216 4.527 -0.000 0.000 0.308 104 F C -0.954 174.749 175.800 -0.163 0.000 1.097 104 F CA -0.834 56.898 58.000 -0.447 0.000 0.953 104 F CB 1.779 40.033 39.000 -1.244 0.000 1.287 104 F HN 0.243 nan 8.300 nan 0.000 0.446 105 S N 3.096 118.746 115.700 -0.083 0.000 2.614 105 S HA 0.796 5.266 4.470 -0.000 0.000 0.288 105 S C -1.338 173.342 174.600 0.134 0.000 1.137 105 S CA -0.574 57.565 58.200 -0.102 0.000 0.992 105 S CB 0.718 63.831 63.200 -0.146 0.000 1.026 105 S HN 0.769 nan 8.310 nan 0.000 0.486 106 F N 2.011 121.970 119.950 0.015 0.000 2.579 106 F HA 0.983 5.510 4.527 -0.000 0.000 0.324 106 F C 0.452 176.284 175.800 0.052 0.000 1.058 106 F CA -0.296 57.744 58.000 0.065 0.000 0.944 106 F CB 0.690 39.764 39.000 0.123 0.000 1.245 106 F HN 0.997 nan 8.300 nan 0.000 0.477 129 D N 3.815 124.192 120.400 -0.039 0.000 2.193 129 D HA 0.573 5.213 4.640 -0.000 0.000 0.249 129 D C -0.666 175.531 176.300 -0.171 0.000 1.034 129 D CA -0.188 53.771 54.000 -0.068 0.000 0.902 129 D CB 3.016 43.842 40.800 0.042 0.000 1.182 129 D HN 0.193 nan 8.370 nan 0.000 0.436 130 V N 1.889 121.574 119.914 -0.383 0.000 2.462 130 V HA 0.231 4.351 4.120 -0.000 0.000 0.288 130 V C -0.196 175.572 176.094 -0.544 0.000 1.020 130 V CA -0.571 61.417 62.300 -0.519 0.000 0.857 130 V CB 1.799 33.070 31.823 -0.921 0.000 1.013 130 V HN 0.513 nan 8.190 nan 0.000 0.431 131 T N 4.105 118.451 114.554 -0.347 0.000 2.824 131 T HA 0.672 5.022 4.350 -0.000 0.000 0.280 131 T C -0.337 174.159 174.700 -0.341 0.000 0.995 131 T CA -0.541 61.355 62.100 -0.339 0.000 1.009 131 T CB 1.998 70.720 68.868 -0.244 0.000 0.955 131 T HN 0.298 nan 8.240 nan 0.000 0.452 132 V N 3.462 123.073 119.914 -0.506 0.000 2.407 132 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 132 V C 0.021 175.945 176.094 -0.285 0.000 1.018 132 V CA -0.956 61.089 62.300 -0.424 0.000 0.842 132 V CB 1.398 32.793 31.823 -0.714 0.000 0.996 132 V HN 0.899 nan 8.190 nan 0.000 0.426 133 N N 5.118 123.724 118.700 -0.156 0.000 2.485 133 N HA 0.547 5.287 4.740 -0.000 0.000 0.243 133 N C -1.036 174.412 175.510 -0.103 0.000 0.987 133 N CA -0.506 52.469 53.050 -0.126 0.000 0.940 133 N CB 0.734 39.144 38.487 -0.127 0.000 1.122 133 N HN 0.584 nan 8.380 nan 0.000 0.509 134 L N 3.095 124.277 121.223 -0.069 0.000 2.322 134 L HA 0.709 5.049 4.340 -0.000 0.000 0.279 134 L C -0.153 176.603 176.870 -0.190 0.000 1.036 134 L CA -0.693 54.099 54.840 -0.081 0.000 0.807 134 L CB 1.708 43.793 42.059 0.043 0.000 1.226 134 L HN 0.224 nan 8.230 nan 0.000 0.433 135 V N 2.358 122.121 119.914 -0.253 0.000 3.282 135 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 135 V C -1.027 174.930 176.094 -0.229 0.000 1.451 135 V CA -0.744 61.381 62.300 -0.292 0.000 1.062 135 V CB 2.870 34.352 31.823 -0.568 0.000 1.128 135 V HN 0.732 nan 8.190 nan 0.000 0.456 136 R N 2.504 122.905 120.500 -0.165 0.000 2.528 136 R HA 0.376 4.716 4.340 -0.000 0.000 0.271 136 R C -1.884 174.419 176.300 0.005 0.000 1.056 136 R CA -1.256 54.756 56.100 -0.148 0.000 1.117 136 R CB 0.720 30.810 30.300 -0.349 0.000 1.085 136 R HN 0.545 nan 8.270 nan 0.000 0.530 137 P HA -0.254 nan 4.420 nan 0.000 0.228 137 P C 0.458 177.839 177.300 0.135 0.000 0.821 137 P CA 1.419 64.562 63.100 0.072 0.000 1.093 137 P CB -0.249 31.494 31.700 0.072 0.000 0.688 138 G N -1.529 107.368 108.800 0.161 0.000 2.819 138 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.272 138 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.272 138 G C 0.431 175.433 174.900 0.170 0.000 0.701 138 G CA -0.023 45.150 45.100 0.121 0.000 2.095 138 G HN 0.283 nan 8.290 nan 0.000 0.577 139 Y N 1.238 121.566 120.300 0.046 0.000 2.475 139 Y HA 0.023 4.573 4.550 -0.000 0.000 0.289 139 Y C 2.544 178.453 175.900 0.016 0.000 1.121 139 Y CA 0.493 58.617 58.100 0.039 0.000 1.257 139 Y CB 0.005 38.480 38.460 0.024 0.000 1.026 139 Y HN 0.433 nan 8.280 nan 0.000 0.555 140 R N -0.213 120.288 120.500 0.001 0.000 2.133 140 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 140 R C 1.777 177.996 176.300 -0.134 0.000 1.151 140 R CA 1.861 57.916 56.100 -0.075 0.000 0.971 140 R CB -0.605 29.686 30.300 -0.014 0.000 0.866 140 R HN 0.293 nan 8.270 nan 0.000 0.447 141 V N 0.596 120.444 119.914 -0.109 0.000 2.527 141 V HA -0.269 3.850 4.120 -0.000 0.000 0.255 141 V C 2.049 178.055 176.094 -0.148 0.000 1.081 141 V CA 2.031 64.267 62.300 -0.106 0.000 1.092 141 V CB -0.500 31.273 31.823 -0.083 0.000 0.673 141 V HN 0.598 nan 8.190 nan 0.000 0.470 142 A N -1.996 120.670 122.820 -0.257 0.000 2.390 142 A HA 0.193 4.513 4.320 -0.000 0.000 0.232 142 A C 1.769 179.184 177.584 -0.283 0.000 1.233 142 A CA 0.009 51.882 52.037 -0.273 0.000 0.907 142 A CB 0.157 18.951 19.000 -0.344 0.000 0.967 142 A HN 0.325 nan 8.150 nan 0.000 0.512 143 K N 0.431 120.665 120.400 -0.276 0.000 2.402 143 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 143 K C 0.533 177.070 176.600 -0.104 0.000 1.056 143 K CA 0.010 56.185 56.287 -0.187 0.000 1.069 143 K CB 0.539 32.927 32.500 -0.187 0.000 0.888 143 K HN 0.760 nan 8.250 nan 0.000 0.546 144 R N 0.320 120.763 120.500 -0.095 0.000 2.546 144 R HA 0.271 4.611 4.340 -0.000 0.000 0.266 144 R C -0.092 176.176 176.300 -0.053 0.000 1.086 144 R CA -0.455 55.608 56.100 -0.061 0.000 1.160 144 R CB 0.567 30.835 30.300 -0.054 0.000 1.138 144 R HN -0.322 nan 8.270 nan 0.000 0.567 145 D N 0.340 120.717 120.400 -0.039 0.000 2.144 145 D HA -0.015 4.625 4.640 -0.000 0.000 0.207 145 D C -0.166 176.115 176.300 -0.032 0.000 0.970 145 D CA 1.274 55.254 54.000 -0.033 0.000 0.853 145 D CB 0.113 40.897 40.800 -0.026 0.000 1.007 145 D HN 0.398 nan 8.370 nan 0.000 0.469 146 K N 0.605 120.988 120.400 -0.029 0.000 2.270 146 K HA 0.487 4.807 4.320 -0.000 0.000 0.276 146 K C 0.463 177.045 176.600 -0.031 0.000 1.023 146 K CA 0.048 56.319 56.287 -0.026 0.000 0.955 146 K CB 1.089 33.576 32.500 -0.022 0.000 0.975 146 K HN 0.015 nan 8.250 nan 0.000 0.471 147 A N 1.494 124.297 122.820 -0.028 0.000 2.681 147 A HA -0.219 4.101 4.320 -0.000 0.000 0.304 147 A C 0.571 178.132 177.584 -0.038 0.000 1.516 147 A CA 1.023 53.042 52.037 -0.030 0.000 0.837 147 A CB -2.378 16.606 19.000 -0.027 0.000 0.998 147 A HN 0.814 nan 8.150 nan 0.000 0.466 148 S N -1.503 114.170 115.700 -0.044 0.000 2.580 148 S HA 0.643 5.113 4.470 -0.000 0.000 0.266 148 S C 0.114 174.682 174.600 -0.055 0.000 1.354 148 S CA 0.426 58.591 58.200 -0.059 0.000 1.008 148 S CB 1.244 64.404 63.200 -0.066 0.000 0.898 148 S HN 1.151 nan 8.310 nan 0.000 0.555 149 R N -0.348 120.113 120.500 -0.066 0.000 2.663 149 R HA 0.497 4.837 4.340 -0.000 0.000 0.267 149 R C -0.990 175.274 176.300 -0.059 0.000 1.038 149 R CA -0.220 55.848 56.100 -0.053 0.000 0.886 149 R CB 1.971 32.244 30.300 -0.046 0.000 1.249 149 R HN 0.834 nan 8.270 nan 0.000 0.463 150 S N 2.871 118.548 115.700 -0.037 0.000 2.548 150 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 150 S C 0.187 174.783 174.600 -0.006 0.000 1.315 150 S CA -0.571 57.616 58.200 -0.023 0.000 1.050 150 S CB 0.251 63.449 63.200 -0.005 0.000 0.918 150 S HN 0.401 nan 8.310 nan 0.000 0.497 151 I N 6.278 126.861 120.570 0.022 0.000 2.517 151 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 151 I C -1.847 174.318 176.117 0.080 0.000 1.106 151 I CA -2.206 59.135 61.300 0.069 0.000 1.402 151 I CB -0.038 38.062 38.000 0.167 0.000 1.399 151 I HN 0.494 nan 8.210 nan 0.000 0.535 152 P HA 0.009 nan 4.420 nan 0.000 0.266 152 P C 1.165 178.523 177.300 0.096 0.000 1.193 152 P CA 0.146 63.286 63.100 0.067 0.000 0.770 152 P CB 0.403 32.134 31.700 0.052 0.000 0.836 153 T N -0.030 114.567 114.554 0.071 0.000 2.822 153 T HA -0.218 4.132 4.350 -0.000 0.000 0.270 153 T C 1.247 175.993 174.700 0.076 0.000 1.064 153 T CA 1.329 63.470 62.100 0.068 0.000 1.131 153 T CB -0.479 68.418 68.868 0.049 0.000 0.858 153 T HN 0.238 nan 8.240 nan 0.000 0.483 154 K N 0.422 120.875 120.400 0.088 0.000 2.097 154 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 154 K C 2.120 178.794 176.600 0.123 0.000 1.050 154 K CA 1.165 57.508 56.287 0.093 0.000 0.938 154 K CB -0.529 32.029 32.500 0.096 0.000 0.718 154 K HN 0.494 nan 8.250 nan 0.000 0.442 155 H N 0.202 119.297 119.070 0.041 0.000 2.548 155 H HA 0.190 4.746 4.556 -0.000 0.000 0.265 155 H C -0.237 175.120 175.328 0.048 0.000 0.969 155 H CA 0.051 56.126 56.048 0.046 0.000 1.155 155 H CB 0.384 30.177 29.762 0.052 0.000 1.394 155 H HN -0.141 nan 8.280 nan 0.000 0.570 156 R N 1.127 121.686 120.500 0.099 0.000 2.442 156 R HA 0.052 4.392 4.340 -0.000 0.000 0.291 156 R C -0.226 176.076 176.300 0.005 0.000 1.069 156 R CA -0.566 55.570 56.100 0.061 0.000 1.022 156 R CB 0.450 30.794 30.300 0.073 0.000 0.976 156 R HN 0.187 nan 8.270 nan 0.000 0.443 157 L N 3.027 124.238 121.223 -0.021 0.000 2.482 157 L HA 0.026 4.366 4.340 -0.000 0.000 0.273 157 L C -0.298 176.581 176.870 0.015 0.000 1.228 157 L CA 0.519 55.342 54.840 -0.028 0.000 0.827 157 L CB 0.348 42.381 42.059 -0.043 0.000 1.099 157 L HN 0.551 nan 8.230 nan 0.000 0.494 158 N N 2.900 121.613 118.700 0.021 0.000 2.362 158 N HA 0.507 5.247 4.740 -0.000 0.000 0.299 158 N C -2.232 173.308 175.510 0.050 0.000 1.170 158 N CA -1.312 51.759 53.050 0.035 0.000 0.825 158 N CB 1.082 39.581 38.487 0.019 0.000 1.299 158 N HN 0.303 nan 8.380 nan 0.000 0.502 159 P HA -0.190 nan 4.420 nan 0.000 0.215 159 P C 0.713 177.960 177.300 -0.087 0.000 1.157 159 P CA 1.667 64.790 63.100 0.037 0.000 0.874 159 P CB 0.171 31.893 31.700 0.035 0.000 0.790 160 A N -0.180 122.600 122.820 -0.067 0.000 1.877 160 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 160 A C 2.083 179.635 177.584 -0.052 0.000 1.186 160 A CA 1.964 53.950 52.037 -0.085 0.000 0.620 160 A CB -1.484 17.487 19.000 -0.049 0.000 0.822 160 A HN 0.115 nan 8.150 nan 0.000 0.443 161 D N -0.124 120.271 120.400 -0.009 0.000 2.218 161 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 161 D C 2.116 178.452 176.300 0.061 0.000 0.976 161 D CA 1.278 55.292 54.000 0.022 0.000 0.853 161 D CB -0.073 40.736 40.800 0.015 0.000 0.939 161 D HN 0.470 nan 8.370 nan 0.000 0.481 162 A N 0.656 123.514 122.820 0.065 0.000 1.855 162 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 162 A C 2.534 180.193 177.584 0.125 0.000 1.195 162 A CA 0.589 52.729 52.037 0.171 0.000 0.610 162 A CB -0.696 18.475 19.000 0.285 0.000 0.837 162 A HN 0.082 nan 8.150 nan 0.000 0.444 163 V N 0.493 120.313 119.914 -0.156 0.000 2.324 163 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 163 V C 3.009 179.039 176.094 -0.107 0.000 1.060 163 V CA 2.125 64.228 62.300 -0.328 0.000 1.042 163 V CB -1.526 29.997 31.823 -0.500 0.000 0.650 163 V HN 0.627 nan 8.190 nan 0.000 0.450 164 A N 0.078 122.874 122.820 -0.041 0.000 1.837 164 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 164 A C 2.094 179.717 177.584 0.066 0.000 1.210 164 A CA 2.274 54.316 52.037 0.009 0.000 0.632 164 A CB -1.014 18.008 19.000 0.037 0.000 0.843 164 A HN 0.500 nan 8.150 nan 0.000 0.448 165 F N 0.923 120.875 119.950 0.002 0.000 2.048 165 F HA -0.307 4.220 4.527 -0.000 0.000 0.296 165 F C 2.017 177.842 175.800 0.043 0.000 1.109 165 F CA 2.265 60.284 58.000 0.031 0.000 1.214 165 F CB -0.509 38.521 39.000 0.050 0.000 0.963 165 F HN 0.260 nan 8.300 nan 0.000 0.491 166 I N 0.118 120.695 120.570 0.011 0.000 2.090 166 I HA -0.311 3.859 4.170 -0.000 0.000 0.236 166 I C 2.498 178.537 176.117 -0.131 0.000 1.064 166 I CA 1.982 63.228 61.300 -0.091 0.000 1.324 166 I CB -1.001 37.021 38.000 0.036 0.000 1.044 166 I HN 0.241 nan 8.210 nan 0.000 0.399 167 E N 0.805 120.950 120.200 -0.092 0.000 2.171 167 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 167 E C 1.861 178.408 176.600 -0.089 0.000 0.997 167 E CA 1.424 57.769 56.400 -0.091 0.000 0.810 167 E CB -0.057 29.587 29.700 -0.093 0.000 0.738 167 E HN 0.310 nan 8.360 nan 0.000 0.467 168 S N -0.372 115.264 115.700 -0.105 0.000 2.851 168 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 168 S C -0.646 173.882 174.600 -0.119 0.000 0.958 168 S CA 0.480 58.619 58.200 -0.101 0.000 0.990 168 S CB -0.161 62.989 63.200 -0.083 0.000 0.790 168 S HN 0.189 nan 8.310 nan 0.000 0.509 169 T N 1.782 116.286 114.554 -0.084 0.000 3.505 169 T HA 0.245 4.595 4.350 -0.000 0.000 0.308 169 T C -1.576 173.285 174.700 0.268 0.000 0.767 169 T CA -0.517 61.623 62.100 0.068 0.000 1.194 169 T CB -0.004 68.802 68.868 -0.103 0.000 0.997 169 T HN 0.228 nan 8.240 nan 0.000 0.504 170 Y N 1.118 121.357 120.300 -0.102 0.000 3.290 170 Y HA -0.146 4.404 4.550 -0.000 0.000 0.203 170 Y C 0.396 176.244 175.900 -0.087 0.000 1.548 170 Y CA 0.898 58.949 58.100 -0.083 0.000 1.405 170 Y CB -2.099 36.318 38.460 -0.072 0.000 1.500 170 Y HN 1.044 nan 8.280 nan 0.000 0.521 171 D N -3.805 116.591 120.400 -0.007 0.000 3.000 171 D HA 0.517 5.157 4.640 -0.000 0.000 0.313 171 D C -1.303 174.959 176.300 -0.063 0.000 1.266 171 D CA -0.506 53.470 54.000 -0.040 0.000 0.716 171 D CB 0.356 41.128 40.800 -0.048 0.000 1.278 171 D HN 0.033 nan 8.370 nan 0.000 0.450 172 V N -0.257 119.616 119.914 -0.069 0.000 3.204 172 V HA 0.622 4.742 4.120 -0.000 0.000 0.316 172 V C 0.982 177.028 176.094 -0.080 0.000 1.160 172 V CA -0.211 62.047 62.300 -0.071 0.000 1.044 172 V CB 1.283 33.070 31.823 -0.059 0.000 1.136 172 V HN 0.869 nan 8.190 nan 0.000 0.455 173 E N 0.142 120.293 120.200 -0.082 0.000 3.523 173 E HA 0.286 4.636 4.350 -0.000 0.000 0.526 173 E C 0.199 176.763 176.600 -0.060 0.000 0.298 173 E CA -0.412 55.930 56.400 -0.096 0.000 3.069 173 E CB -0.324 29.300 29.700 -0.126 0.000 2.322 173 E HN 0.224 nan 8.360 nan 0.000 0.415 174 V N 0.000 119.878 119.914 -0.060 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556