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 1vq5_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 0.000 175.865 175.800 0.109 0.000 0.967 10 F CA 0.000 58.070 58.000 0.116 0.000 1.383 10 F CB 0.000 39.080 39.000 0.134 0.000 1.145 11 H N 1.753 120.204 119.070 -1.031 0.000 2.357 11 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 11 H C 1.693 176.877 175.328 -0.240 0.000 1.082 11 H CA 1.804 57.527 56.048 -0.542 0.000 1.342 11 H CB -0.869 28.436 29.762 -0.762 0.000 1.389 11 H HN 0.681 nan 8.280 nan 0.000 0.511 12 E N 0.414 119.989 120.200 -1.042 0.000 2.130 12 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 12 E C 0.987 177.444 176.600 -0.240 0.000 0.998 12 E CA 1.165 57.214 56.400 -0.586 0.000 0.806 12 E CB 0.118 29.474 29.700 -0.573 0.000 0.738 12 E HN 0.268 nan 8.360 nan 0.000 0.459 13 M N -0.015 119.488 119.600 -0.162 0.000 2.551 13 M HA 0.168 4.648 4.480 -0.000 0.000 0.252 13 M C 0.771 177.102 176.300 0.053 0.000 1.219 13 M CA 0.392 55.679 55.300 -0.021 0.000 0.978 13 M CB 0.493 33.106 32.600 0.022 0.000 1.533 13 M HN 0.046 nan 8.290 nan 0.000 0.474 14 R N 0.342 120.838 120.500 -0.007 0.000 2.635 14 R HA 0.134 4.474 4.340 -0.000 0.000 0.241 14 R C -0.018 176.253 176.300 -0.049 0.000 0.941 14 R CA 0.120 56.216 56.100 -0.006 0.000 1.014 14 R CB 0.834 31.183 30.300 0.081 0.000 1.517 14 R HN 0.531 nan 8.270 nan 0.000 0.594 15 E N 3.658 123.834 120.200 -0.041 0.000 2.351 15 E HA 0.185 4.535 4.350 -0.000 0.000 0.266 15 E C -2.342 174.191 176.600 -0.111 0.000 1.031 15 E CA -1.899 54.487 56.400 -0.023 0.000 0.911 15 E CB 0.112 29.825 29.700 0.022 0.000 0.986 15 E HN -0.131 nan 8.360 nan 0.000 0.446 16 P HA -0.117 nan 4.420 nan 0.000 0.271 16 P C -0.519 176.370 177.300 -0.684 0.000 1.228 16 P CA 0.384 63.146 63.100 -0.562 0.000 0.797 16 P CB 0.398 31.564 31.700 -0.889 0.000 0.914 17 R N -0.306 119.807 120.500 -0.645 0.000 2.728 17 R HA 0.569 4.909 4.340 -0.000 0.000 0.274 17 R C -1.574 174.590 176.300 -0.227 0.000 1.030 17 R CA -0.899 55.006 56.100 -0.325 0.000 0.876 17 R CB 0.606 30.833 30.300 -0.123 0.000 1.259 17 R HN 0.191 nan 8.270 nan 0.000 0.468 18 I N 1.737 122.290 120.570 -0.028 0.000 2.312 18 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 18 I C 1.101 177.203 176.117 -0.025 0.000 1.008 18 I CA -0.293 61.013 61.300 0.010 0.000 1.226 18 I CB 1.805 39.875 38.000 0.116 0.000 1.371 18 I HN 0.885 nan 8.210 nan 0.000 0.468 19 E N 7.141 127.295 120.200 -0.076 0.000 2.086 19 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 19 E C 0.014 176.587 176.600 -0.045 0.000 0.975 19 E CA 0.810 57.165 56.400 -0.075 0.000 0.813 19 E CB 0.527 30.133 29.700 -0.157 0.000 0.768 19 E HN 0.676 nan 8.360 nan 0.000 0.457 20 K N -1.399 118.966 120.400 -0.058 0.000 2.587 20 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 20 K C -1.623 174.932 176.600 -0.074 0.000 0.956 20 K CA -0.897 55.356 56.287 -0.056 0.000 0.857 20 K CB 2.049 34.514 32.500 -0.059 0.000 1.431 20 K HN -0.123 nan 8.250 nan 0.000 0.420 21 V N 2.027 121.890 119.914 -0.084 0.000 2.380 21 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 21 V C -0.746 175.244 176.094 -0.174 0.000 1.015 21 V CA -0.820 61.414 62.300 -0.111 0.000 0.834 21 V CB 1.581 33.384 31.823 -0.033 0.000 1.009 21 V HN 0.600 nan 8.190 nan 0.000 0.428 22 V N 5.901 125.711 119.914 -0.174 0.000 2.432 22 V HA 0.435 4.555 4.120 -0.000 0.000 0.275 22 V C 0.121 176.104 176.094 -0.184 0.000 1.043 22 V CA -0.525 61.672 62.300 -0.172 0.000 0.925 22 V CB 1.661 33.400 31.823 -0.141 0.000 0.985 22 V HN 0.719 nan 8.190 nan 0.000 0.466 23 V N 3.370 123.162 119.914 -0.202 0.000 2.350 23 V HA 0.675 4.795 4.120 -0.000 0.000 0.285 23 V C -0.433 175.626 176.094 -0.058 0.000 1.014 23 V CA -0.288 61.908 62.300 -0.173 0.000 0.831 23 V CB 1.155 32.787 31.823 -0.318 0.000 1.000 23 V HN 1.037 nan 8.190 nan 0.000 0.433 24 H N 5.761 124.747 119.070 -0.139 0.000 2.821 24 H HA 0.668 5.224 4.556 -0.000 0.000 0.373 24 H C -1.763 173.511 175.328 -0.089 0.000 1.165 24 H CA -1.598 54.385 56.048 -0.108 0.000 1.154 24 H CB 2.420 32.121 29.762 -0.102 0.000 1.765 24 H HN 0.694 nan 8.280 nan 0.000 0.549 25 M N 3.205 122.395 119.600 -0.684 0.000 2.016 25 M HA 0.262 4.742 4.480 -0.000 0.000 0.315 25 M C 0.372 176.282 176.300 -0.650 0.000 0.930 25 M CA -0.726 54.204 55.300 -0.617 0.000 0.899 25 M CB 1.638 34.075 32.600 -0.271 0.000 1.401 25 M HN 0.799 nan 8.290 nan 0.000 0.386 26 G N 3.477 111.793 108.800 -0.806 0.000 2.428 26 G HA2 0.387 4.347 3.960 -0.000 0.000 0.293 26 G HA3 0.387 4.347 3.960 -0.000 0.000 0.293 26 G C 0.414 175.207 174.900 -0.178 0.000 1.059 26 G CA -0.212 44.747 45.100 -0.234 0.000 1.194 26 G HN 0.737 nan 8.290 nan 0.000 0.435 27 I N 1.940 122.395 120.570 -0.192 0.000 4.682 27 I HA 0.440 4.610 4.170 -0.000 0.000 0.229 27 I C 1.859 177.776 176.117 -0.334 0.000 0.980 27 I CA 0.422 61.561 61.300 -0.268 0.000 1.588 27 I CB 0.256 38.057 38.000 -0.332 0.000 1.448 27 I HN 0.546 nan 8.210 nan 0.000 0.457 28 G N -0.209 108.300 108.800 -0.485 0.000 3.771 28 G HA2 0.103 4.063 3.960 -0.000 0.000 0.221 28 G HA3 0.103 4.063 3.960 -0.000 0.000 0.221 28 G C -0.308 174.392 174.900 -0.334 0.000 0.897 28 G CA -0.035 44.851 45.100 -0.357 0.000 1.034 28 G HN 0.776 nan 8.290 nan 0.000 0.720 36 N N 1.390 120.097 118.700 0.012 0.000 2.405 36 N HA -0.157 4.583 4.740 -0.000 0.000 0.189 36 N C 1.552 177.059 175.510 -0.003 0.000 1.021 36 N CA 2.150 55.202 53.050 0.005 0.000 0.891 36 N CB -0.697 37.796 38.487 0.010 0.000 0.955 36 N HN 0.952 nan 8.380 nan 0.000 0.443 37 A N 1.421 124.235 122.820 -0.010 0.000 1.883 37 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 37 A C 2.136 179.704 177.584 -0.027 0.000 1.186 37 A CA 1.508 53.530 52.037 -0.025 0.000 0.624 37 A CB -0.748 18.224 19.000 -0.048 0.000 0.822 37 A HN 0.420 nan 8.150 nan 0.000 0.444 38 E N 0.044 120.229 120.200 -0.026 0.000 2.136 38 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 38 E C 1.523 178.112 176.600 -0.019 0.000 1.019 38 E CA 1.383 57.768 56.400 -0.025 0.000 0.819 38 E CB -0.392 29.295 29.700 -0.021 0.000 0.739 38 E HN 0.607 nan 8.360 nan 0.000 0.458 39 D N 0.687 121.079 120.400 -0.012 0.000 2.177 39 D HA -0.232 4.408 4.640 -0.000 0.000 0.189 39 D C 2.210 178.508 176.300 -0.004 0.000 1.002 39 D CA 1.951 55.946 54.000 -0.007 0.000 0.845 39 D CB -0.515 40.283 40.800 -0.004 0.000 0.960 39 D HN 0.401 nan 8.370 nan 0.000 0.447 40 I N -1.078 119.491 120.570 -0.003 0.000 2.179 40 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 40 I C 2.661 178.784 176.117 0.009 0.000 1.088 40 I CA 0.984 62.288 61.300 0.006 0.000 1.357 40 I CB -0.763 37.242 38.000 0.007 0.000 1.051 40 I HN -0.063 nan 8.210 nan 0.000 0.409 41 L N 1.724 122.943 121.223 -0.007 0.000 2.064 41 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 41 L C 2.879 179.738 176.870 -0.018 0.000 1.077 41 L CA 1.957 56.786 54.840 -0.019 0.000 0.766 41 L CB -1.288 40.743 42.059 -0.046 0.000 0.890 41 L HN 0.506 nan 8.230 nan 0.000 0.435 42 G N -0.705 108.086 108.800 -0.016 0.000 2.421 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 42 G C 1.386 176.290 174.900 0.006 0.000 1.171 42 G CA 0.743 45.835 45.100 -0.013 0.000 0.775 42 G HN 0.448 nan 8.290 nan 0.000 0.543 43 E N -0.209 120.002 120.200 0.017 0.000 2.077 43 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 43 E C 2.343 178.978 176.600 0.058 0.000 0.989 43 E CA 0.650 57.068 56.400 0.030 0.000 0.800 43 E CB -0.116 29.599 29.700 0.025 0.000 0.746 43 E HN 0.513 nan 8.360 nan 0.000 0.452 44 I N 1.125 121.744 120.570 0.082 0.000 2.439 44 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 44 I C 2.293 178.568 176.117 0.264 0.000 1.139 44 I CA 1.510 62.911 61.300 0.168 0.000 1.438 44 I CB -0.013 38.113 38.000 0.211 0.000 1.085 44 I HN 0.204 nan 8.210 nan 0.000 0.427 45 T N -2.866 111.756 114.554 0.113 0.000 2.980 45 T HA 0.321 4.671 4.350 -0.000 0.000 0.239 45 T C 1.496 176.217 174.700 0.035 0.000 1.011 45 T CA 0.715 62.825 62.100 0.016 0.000 1.171 45 T CB 0.309 69.058 68.868 -0.198 0.000 0.873 45 T HN 0.401 nan 8.240 nan 0.000 0.431 46 G N 1.263 110.068 108.800 0.008 0.000 2.273 46 G HA2 0.009 3.969 3.960 -0.000 0.000 0.162 46 G HA3 0.009 3.969 3.960 -0.000 0.000 0.162 46 G C -0.200 174.694 174.900 -0.010 0.000 1.006 46 G CA 0.054 45.160 45.100 0.010 0.000 0.704 46 G HN 1.024 nan 8.290 nan 0.000 0.487 47 Q N -0.289 119.493 119.800 -0.029 0.000 2.482 47 Q HA 0.747 5.087 4.340 -0.000 0.000 0.286 47 Q C 0.113 176.091 176.000 -0.038 0.000 1.007 47 Q CA -1.260 54.524 55.803 -0.032 0.000 0.801 47 Q CB 0.933 29.648 28.738 -0.038 0.000 1.455 47 Q HN 0.173 nan 8.270 nan 0.000 0.398 48 M N 1.373 120.955 119.600 -0.031 0.000 2.216 48 M HA 0.050 4.530 4.480 -0.000 0.000 0.317 48 M C -1.996 174.280 176.300 -0.039 0.000 1.015 48 M CA -0.170 55.112 55.300 -0.030 0.000 1.045 48 M CB -0.366 32.219 32.600 -0.024 0.000 1.538 48 M HN 0.559 nan 8.290 nan 0.000 0.440 49 P HA 0.511 nan 4.420 nan 0.000 0.310 49 P C -1.342 175.938 177.300 -0.032 0.000 1.309 49 P CA -0.602 62.475 63.100 -0.038 0.000 0.769 49 P CB 0.836 32.517 31.700 -0.032 0.000 1.327 50 V N 0.184 120.082 119.914 -0.028 0.000 2.610 50 V HA 0.278 4.398 4.120 -0.000 0.000 0.298 50 V C -0.033 176.052 176.094 -0.016 0.000 1.067 50 V CA -0.884 61.402 62.300 -0.023 0.000 0.894 50 V CB 1.529 33.335 31.823 -0.028 0.000 1.015 50 V HN 0.428 nan 8.190 nan 0.000 0.432 51 R N 1.892 122.382 120.500 -0.016 0.000 2.758 51 R HA 0.265 4.605 4.340 -0.000 0.000 0.263 51 R C -0.006 176.287 176.300 -0.011 0.000 1.010 51 R CA 0.293 56.384 56.100 -0.014 0.000 1.114 51 R CB 0.245 30.535 30.300 -0.015 0.000 0.985 51 R HN 0.706 nan 8.270 nan 0.000 0.439 52 T N 3.710 118.260 114.554 -0.006 0.000 2.930 52 T HA 0.292 4.642 4.350 -0.000 0.000 0.313 52 T C 0.094 174.787 174.700 -0.011 0.000 1.019 52 T CA -0.733 61.365 62.100 -0.004 0.000 1.004 52 T CB 1.489 70.373 68.868 0.027 0.000 0.987 52 T HN 0.257 nan 8.240 nan 0.000 0.456 53 K N 1.565 121.956 120.400 -0.016 0.000 2.362 53 K HA 0.874 5.194 4.320 -0.000 0.000 0.245 53 K C -0.079 176.511 176.600 -0.017 0.000 1.040 53 K CA -0.915 55.362 56.287 -0.017 0.000 0.961 53 K CB 0.764 33.254 32.500 -0.016 0.000 1.252 53 K HN 0.604 nan 8.250 nan 0.000 0.503 54 A N 0.588 123.399 122.820 -0.015 0.000 2.556 54 A HA 0.473 4.793 4.320 -0.000 0.000 0.294 54 A C -1.375 176.204 177.584 -0.009 0.000 1.091 54 A CA -0.863 51.166 52.037 -0.013 0.000 0.704 54 A CB 1.246 20.240 19.000 -0.010 0.000 1.300 54 A HN 0.567 nan 8.150 nan 0.000 0.406 55 K N 0.936 121.331 120.400 -0.008 0.000 2.123 55 K HA 0.734 5.054 4.320 -0.000 0.000 0.248 55 K C -0.429 176.171 176.600 0.001 0.000 0.969 55 K CA -0.597 55.687 56.287 -0.005 0.000 0.882 55 K CB 1.199 33.695 32.500 -0.007 0.000 1.080 55 K HN 0.803 nan 8.250 nan 0.000 0.441 56 R N -0.594 119.908 120.500 0.004 0.000 3.853 56 R HA -0.145 4.195 4.340 -0.000 0.000 0.500 56 R C -0.901 175.408 176.300 0.015 0.000 0.241 56 R CA 0.586 56.691 56.100 0.009 0.000 1.562 56 R CB -1.047 29.258 30.300 0.008 0.000 1.072 56 R HN 0.680 nan 8.270 nan 0.000 0.532 57 T N 1.041 115.608 114.554 0.020 0.000 2.829 57 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 57 T C -0.610 174.111 174.700 0.035 0.000 0.999 57 T CA -0.755 61.364 62.100 0.031 0.000 0.983 57 T CB 1.770 70.659 68.868 0.035 0.000 0.968 57 T HN 0.306 nan 8.240 nan 0.000 0.446 58 V N 1.706 121.649 119.914 0.048 0.000 2.823 58 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 58 V C 1.489 177.624 176.094 0.069 0.000 1.072 58 V CA -0.810 61.520 62.300 0.050 0.000 0.937 58 V CB 1.889 33.739 31.823 0.044 0.000 1.013 58 V HN 1.008 nan 8.190 nan 0.000 0.430 59 G N 1.273 110.106 108.800 0.054 0.000 2.479 59 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 59 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 59 G C 0.658 175.606 174.900 0.080 0.000 1.115 59 G CA 0.691 45.822 45.100 0.052 0.000 0.757 59 G HN 0.938 nan 8.290 nan 0.000 0.560 60 E N 0.082 120.337 120.200 0.092 0.000 2.860 60 E HA 0.100 4.450 4.350 -0.000 0.000 0.318 60 E C 0.103 176.832 176.600 0.216 0.000 1.481 60 E CA -0.884 55.589 56.400 0.122 0.000 1.613 60 E CB -1.216 28.538 29.700 0.088 0.000 1.279 60 E HN 0.397 nan 8.360 nan 0.000 0.489 61 F N 1.438 121.401 119.950 0.021 0.000 2.871 61 F HA -0.280 4.247 4.527 -0.000 0.000 0.226 61 F C -0.394 175.423 175.800 0.028 0.000 1.026 61 F CA 0.420 58.432 58.000 0.021 0.000 0.828 61 F CB -0.332 38.681 39.000 0.021 0.000 0.683 61 F HN 0.356 nan 8.300 nan 0.000 0.831 62 D N 1.610 122.132 120.400 0.204 0.000 2.749 62 D HA 0.214 4.854 4.640 -0.000 0.000 0.338 62 D C 0.984 177.329 176.300 0.075 0.000 1.236 62 D CA -0.159 53.886 54.000 0.076 0.000 0.845 62 D CB -0.109 40.724 40.800 0.055 0.000 1.080 62 D HN 0.435 nan 8.370 nan 0.000 0.497 63 I N -2.066 118.565 120.570 0.101 0.000 2.852 63 I HA 0.277 4.447 4.170 -0.000 0.000 0.264 63 I C 1.195 177.337 176.117 0.042 0.000 1.179 63 I CA -0.277 61.072 61.300 0.083 0.000 1.480 63 I CB 0.001 38.074 38.000 0.121 0.000 1.111 63 I HN -0.088 nan 8.210 nan 0.000 0.441 64 R N 3.093 123.603 120.500 0.017 0.000 2.457 64 R HA -0.066 4.274 4.340 -0.000 0.000 0.335 64 R C 1.288 177.586 176.300 -0.002 0.000 1.003 64 R CA 0.283 56.382 56.100 -0.001 0.000 1.003 64 R CB 0.350 30.633 30.300 -0.029 0.000 0.950 64 R HN 0.511 nan 8.270 nan 0.000 0.428 65 E N 3.336 123.538 120.200 0.003 0.000 2.002 65 E HA -0.132 4.218 4.350 -0.000 0.000 0.205 65 E C 0.260 176.857 176.600 -0.006 0.000 1.020 65 E CA 1.545 57.945 56.400 0.000 0.000 0.856 65 E CB -0.223 29.477 29.700 0.002 0.000 0.788 65 E HN 0.728 nan 8.360 nan 0.000 0.477 66 G N 1.106 109.902 108.800 -0.007 0.000 2.333 66 G HA2 0.376 4.336 3.960 -0.000 0.000 0.290 66 G HA3 0.376 4.336 3.960 -0.000 0.000 0.290 66 G C -1.225 173.666 174.900 -0.014 0.000 1.150 66 G CA 0.138 45.232 45.100 -0.011 0.000 0.895 66 G HN 0.494 nan 8.290 nan 0.000 0.444 67 D N 1.585 121.975 120.400 -0.017 0.000 2.706 67 D HA 0.098 4.738 4.640 -0.000 0.000 0.229 67 D C -3.332 172.955 176.300 -0.022 0.000 1.145 67 D CA -1.247 52.741 54.000 -0.021 0.000 0.746 67 D CB 0.492 41.276 40.800 -0.027 0.000 2.093 67 D HN 0.163 nan 8.370 nan 0.000 0.473 68 P HA 0.194 nan 4.420 nan 0.000 0.263 68 P C 0.266 177.549 177.300 -0.030 0.000 1.175 68 P CA 0.280 63.368 63.100 -0.021 0.000 0.761 68 P CB 0.585 32.275 31.700 -0.016 0.000 0.794 69 I N 0.431 120.977 120.570 -0.040 0.000 5.183 69 I HA 0.263 4.433 4.170 -0.000 0.000 0.343 69 I C 0.924 176.990 176.117 -0.085 0.000 1.230 69 I CA 0.099 61.356 61.300 -0.071 0.000 1.473 69 I CB 0.801 38.771 38.000 -0.051 0.000 1.569 69 I HN 0.480 nan 8.210 nan 0.000 0.544 70 G N 0.901 109.679 108.800 -0.037 0.000 2.663 70 G HA2 0.837 4.797 3.960 -0.000 0.000 0.299 70 G HA3 0.837 4.797 3.960 -0.000 0.000 0.299 70 G C -1.986 172.917 174.900 0.006 0.000 1.372 70 G CA 0.083 45.169 45.100 -0.024 0.000 0.781 70 G HN 0.171 nan 8.290 nan 0.000 0.491 71 A N -0.612 122.221 122.820 0.021 0.000 2.593 71 A HA 0.981 5.301 4.320 -0.000 0.000 0.290 71 A C -0.756 176.865 177.584 0.062 0.000 1.126 71 A CA -0.125 51.922 52.037 0.018 0.000 0.695 71 A CB 2.146 21.131 19.000 -0.025 0.000 1.290 71 A HN 1.511 nan 8.150 nan 0.000 0.414 72 K N -1.049 119.365 120.400 0.023 0.000 2.571 72 K HA 0.790 5.110 4.320 -0.000 0.000 0.289 72 K C -1.961 174.612 176.600 -0.046 0.000 1.028 72 K CA -0.828 55.469 56.287 0.017 0.000 0.895 72 K CB 1.792 34.303 32.500 0.019 0.000 1.534 72 K HN 0.790 nan 8.250 nan 0.000 0.421 73 V N 0.908 120.771 119.914 -0.084 0.000 2.752 73 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 73 V C -1.069 174.941 176.094 -0.140 0.000 1.133 73 V CA -0.629 61.602 62.300 -0.115 0.000 0.919 73 V CB 2.008 33.739 31.823 -0.153 0.000 1.026 73 V HN 0.954 nan 8.190 nan 0.000 0.429 74 T N 3.228 117.715 114.554 -0.112 0.000 2.753 74 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 74 T C -0.599 174.038 174.700 -0.106 0.000 0.981 74 T CA -0.460 61.575 62.100 -0.108 0.000 0.956 74 T CB 0.588 69.411 68.868 -0.074 0.000 0.936 74 T HN 0.382 nan 8.240 nan 0.000 0.463 75 L N 3.707 124.852 121.223 -0.129 0.000 2.307 75 L HA 0.643 4.982 4.340 -0.000 0.000 0.282 75 L C 0.664 177.501 176.870 -0.055 0.000 1.051 75 L CA -0.930 53.848 54.840 -0.103 0.000 0.804 75 L CB 1.372 43.341 42.059 -0.151 0.000 1.197 75 L HN 0.549 nan 8.230 nan 0.000 0.431 76 R N 2.287 122.770 120.500 -0.029 0.000 2.686 76 R HA 0.436 4.776 4.340 -0.000 0.000 0.283 76 R C -0.987 175.317 176.300 0.007 0.000 0.978 76 R CA -0.796 55.299 56.100 -0.009 0.000 0.897 76 R CB 2.074 32.369 30.300 -0.009 0.000 1.192 76 R HN 0.731 nan 8.270 nan 0.000 0.457 77 D N 1.000 121.411 120.400 0.019 0.000 3.624 77 D HA -0.238 4.402 4.640 -0.000 0.000 0.176 77 D C 0.784 177.106 176.300 0.037 0.000 1.162 77 D CA 1.302 55.319 54.000 0.029 0.000 1.089 77 D CB -0.223 40.589 40.800 0.021 0.000 0.579 77 D HN 0.720 nan 8.370 nan 0.000 0.658 78 E N 0.005 120.224 120.200 0.033 0.000 2.130 78 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 78 E C 2.110 178.737 176.600 0.045 0.000 0.998 78 E CA 1.382 57.803 56.400 0.036 0.000 0.806 78 E CB -0.164 29.553 29.700 0.027 0.000 0.738 78 E HN 0.327 nan 8.360 nan 0.000 0.459 79 M N 0.155 119.776 119.600 0.035 0.000 2.260 79 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 79 M C 2.256 178.592 176.300 0.060 0.000 1.066 79 M CA 1.224 56.545 55.300 0.035 0.000 1.082 79 M CB -0.855 31.747 32.600 0.004 0.000 1.388 79 M HN 0.151 nan 8.290 nan 0.000 0.419 80 A N -0.220 122.637 122.820 0.061 0.000 1.887 80 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 80 A C 2.077 179.762 177.584 0.170 0.000 1.198 80 A CA 0.793 52.888 52.037 0.097 0.000 0.628 80 A CB -0.357 18.679 19.000 0.059 0.000 0.847 80 A HN 0.474 nan 8.150 nan 0.000 0.449 81 E N 0.338 120.607 120.200 0.115 0.000 2.017 81 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 81 E C 1.662 178.309 176.600 0.079 0.000 0.997 81 E CA 1.372 57.827 56.400 0.091 0.000 0.804 81 E CB -0.294 29.436 29.700 0.050 0.000 0.757 81 E HN 0.672 nan 8.360 nan 0.000 0.448 82 E N -0.315 119.929 120.200 0.074 0.000 2.448 82 E HA -0.190 4.160 4.350 -0.000 0.000 0.203 82 E C 1.365 178.029 176.600 0.107 0.000 1.046 82 E CA 0.513 56.949 56.400 0.060 0.000 0.871 82 E CB -0.076 29.658 29.700 0.057 0.000 0.790 82 E HN 0.228 nan 8.360 nan 0.000 0.545 83 F N -0.269 119.686 119.950 0.008 0.000 2.500 83 F HA 0.159 4.686 4.527 -0.000 0.000 0.285 83 F C 1.548 177.376 175.800 0.046 0.000 1.088 83 F CA 0.229 58.241 58.000 0.021 0.000 1.432 83 F CB 0.225 39.235 39.000 0.017 0.000 1.131 83 F HN -0.131 nan 8.300 nan 0.000 0.582 84 L N 0.303 121.583 121.223 0.096 0.000 2.217 84 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 84 L C 1.373 178.203 176.870 -0.066 0.000 1.107 84 L CA 0.762 55.630 54.840 0.047 0.000 0.783 84 L CB -0.630 41.526 42.059 0.161 0.000 0.919 84 L HN 0.154 nan 8.230 nan 0.000 0.442 85 Q N -0.013 119.735 119.800 -0.087 0.000 2.319 85 Q HA -0.035 4.305 4.340 -0.000 0.000 0.217 85 Q C 0.781 176.702 176.000 -0.132 0.000 0.924 85 Q CA 0.959 56.681 55.803 -0.136 0.000 0.964 85 Q CB -0.098 28.559 28.738 -0.135 0.000 1.025 85 Q HN 0.624 nan 8.270 nan 0.000 0.465 86 T N -6.632 107.826 114.554 -0.160 0.000 3.500 86 T HA 0.099 4.449 4.350 -0.000 0.000 0.285 86 T C 1.642 176.231 174.700 -0.184 0.000 0.851 86 T CA 0.180 62.183 62.100 -0.162 0.000 0.962 86 T CB -0.618 68.142 68.868 -0.180 0.000 1.195 86 T HN 0.137 nan 8.240 nan 0.000 0.576 87 A N 2.121 124.762 122.820 -0.299 0.000 1.845 87 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 87 A C 2.234 179.851 177.584 0.054 0.000 1.195 87 A CA 1.730 53.667 52.037 -0.166 0.000 0.616 87 A CB -1.141 17.688 19.000 -0.286 0.000 0.832 87 A HN 0.468 nan 8.150 nan 0.000 0.443 88 L N -0.553 120.659 121.223 -0.018 0.000 1.990 88 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 88 L C -0.725 176.053 176.870 -0.153 0.000 1.072 88 L CA 1.512 56.240 54.840 -0.186 0.000 0.755 88 L CB -1.649 40.347 42.059 -0.106 0.000 0.889 88 L HN 0.230 nan 8.230 nan 0.000 0.432 89 P HA -0.109 nan 4.420 nan 0.000 0.240 89 P C 0.551 177.824 177.300 -0.045 0.000 1.186 89 P CA 1.256 64.320 63.100 -0.060 0.000 0.755 89 P CB -0.082 31.588 31.700 -0.050 0.000 0.870 90 L N -2.850 118.350 121.223 -0.038 0.000 3.358 90 L HA 0.533 4.873 4.340 -0.000 0.000 0.301 90 L C 0.365 177.252 176.870 0.029 0.000 1.276 90 L CA -0.447 54.398 54.840 0.008 0.000 1.028 90 L CB 0.547 42.628 42.059 0.037 0.000 1.421 90 L HN -0.163 nan 8.230 nan 0.000 0.604 91 A N 0.105 122.890 122.820 -0.060 0.000 2.574 91 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 91 A C -0.978 176.540 177.584 -0.110 0.000 1.062 91 A CA -0.480 51.512 52.037 -0.075 0.000 0.686 91 A CB 1.298 20.157 19.000 -0.234 0.000 1.285 91 A HN 0.215 nan 8.150 nan 0.000 0.403 92 E N 2.270 122.445 120.200 -0.043 0.000 2.042 92 E HA 0.341 4.690 4.350 -0.000 0.000 0.260 92 E C -0.851 175.735 176.600 -0.022 0.000 0.975 92 E CA -0.287 56.093 56.400 -0.034 0.000 0.799 92 E CB 0.741 30.440 29.700 -0.001 0.000 1.131 92 E HN 0.540 nan 8.360 nan 0.000 0.423 93 L N 2.441 123.627 121.223 -0.062 0.000 2.499 93 L HA 0.179 4.519 4.340 -0.000 0.000 0.273 93 L C 0.510 177.414 176.870 0.057 0.000 1.195 93 L CA -0.027 54.808 54.840 -0.008 0.000 0.882 93 L CB 0.280 42.299 42.059 -0.066 0.000 1.133 93 L HN 0.496 nan 8.230 nan 0.000 0.483 94 A N 2.835 125.735 122.820 0.133 0.000 2.309 94 A HA 0.590 4.910 4.320 -0.000 0.000 0.317 94 A C 0.847 178.537 177.584 0.178 0.000 1.134 94 A CA -0.425 51.682 52.037 0.116 0.000 0.866 94 A CB 1.193 20.257 19.000 0.105 0.000 1.329 94 A HN 0.737 nan 8.150 nan 0.000 0.477 95 T N 0.615 115.218 114.554 0.081 0.000 2.770 95 T HA -0.099 4.251 4.350 -0.000 0.000 0.258 95 T C 2.224 177.015 174.700 0.152 0.000 1.039 95 T CA 2.114 64.231 62.100 0.029 0.000 1.143 95 T CB -0.451 68.398 68.868 -0.030 0.000 0.866 95 T HN 0.977 nan 8.240 nan 0.000 0.428 96 S N 1.990 117.769 115.700 0.131 0.000 2.440 96 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 96 S C 1.695 176.417 174.600 0.203 0.000 1.010 96 S CA 0.803 59.087 58.200 0.140 0.000 0.972 96 S CB -0.660 62.596 63.200 0.094 0.000 0.774 96 S HN 0.513 nan 8.310 nan 0.000 0.501 97 Q N 0.332 120.289 119.800 0.261 0.000 2.452 97 Q HA 0.230 4.570 4.340 -0.000 0.000 0.214 97 Q C -0.986 175.154 176.000 0.233 0.000 0.966 97 Q CA 0.183 56.129 55.803 0.238 0.000 0.964 97 Q CB -0.217 28.652 28.738 0.219 0.000 0.992 97 Q HN 0.550 nan 8.270 nan 0.000 0.517 98 F N -0.602 119.418 119.950 0.118 0.000 2.538 98 F HA 0.230 4.757 4.527 -0.000 0.000 0.325 98 F C 0.427 176.294 175.800 0.110 0.000 1.066 98 F CA -1.670 56.415 58.000 0.142 0.000 0.946 98 F CB 1.393 40.451 39.000 0.096 0.000 1.199 98 F HN -0.147 nan 8.300 nan 0.000 0.473 99 D N 0.350 120.896 120.400 0.244 0.000 2.377 99 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 99 D C 0.270 176.670 176.300 0.166 0.000 1.196 99 D CA 0.101 54.194 54.000 0.154 0.000 0.962 99 D CB 0.894 41.754 40.800 0.100 0.000 1.127 99 D HN 0.511 nan 8.370 nan 0.000 0.471 100 D N -0.643 119.823 120.400 0.109 0.000 2.347 100 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 100 D C 0.568 176.920 176.300 0.087 0.000 0.976 100 D CA 0.855 54.909 54.000 0.091 0.000 0.884 100 D CB 0.246 41.085 40.800 0.066 0.000 0.915 100 D HN 0.257 nan 8.370 nan 0.000 0.526 101 T N -1.085 113.523 114.554 0.091 0.000 3.174 101 T HA 0.398 4.748 4.350 -0.000 0.000 0.269 101 T C 1.265 176.021 174.700 0.093 0.000 1.017 101 T CA 0.092 62.237 62.100 0.075 0.000 0.899 101 T CB 0.771 69.672 68.868 0.055 0.000 1.077 101 T HN 0.192 nan 8.240 nan 0.000 0.552 102 G N 2.190 111.089 108.800 0.165 0.000 2.171 102 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.238 102 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.238 102 G C -0.289 174.795 174.900 0.306 0.000 1.039 102 G CA -0.472 44.781 45.100 0.256 0.000 0.759 102 G HN 0.589 nan 8.290 nan 0.000 0.501 103 N N -0.815 118.023 118.700 0.229 0.000 2.432 103 N HA 0.871 5.611 4.740 -0.000 0.000 0.292 103 N C -0.515 175.026 175.510 0.052 0.000 1.193 103 N CA -0.558 52.568 53.050 0.127 0.000 0.878 103 N CB 1.395 39.883 38.487 0.002 0.000 1.252 103 N HN 0.525 nan 8.380 nan 0.000 0.520 104 F N -1.980 117.793 119.950 -0.295 0.000 2.665 104 F HA 0.590 5.117 4.527 -0.000 0.000 0.308 104 F C -1.101 174.602 175.800 -0.161 0.000 1.112 104 F CA -0.950 56.778 58.000 -0.453 0.000 0.972 104 F CB 1.590 39.886 39.000 -1.174 0.000 1.295 104 F HN 0.280 nan 8.300 nan 0.000 0.440 105 S N 3.161 118.813 115.700 -0.080 0.000 2.594 105 S HA 0.822 5.292 4.470 -0.000 0.000 0.296 105 S C -1.324 173.350 174.600 0.124 0.000 1.124 105 S CA -0.535 57.606 58.200 -0.097 0.000 1.011 105 S CB 0.669 63.800 63.200 -0.114 0.000 1.016 105 S HN 0.890 nan 8.310 nan 0.000 0.485 106 F N 2.154 122.111 119.950 0.013 0.000 2.577 106 F HA 1.003 5.530 4.527 -0.000 0.000 0.318 106 F C 0.267 176.096 175.800 0.049 0.000 1.065 106 F CA -0.202 57.838 58.000 0.067 0.000 0.929 106 F CB 1.147 40.227 39.000 0.133 0.000 1.237 106 F HN 0.986 nan 8.300 nan 0.000 0.468 129 D N 3.981 124.314 120.400 -0.112 0.000 2.163 129 D HA 0.608 5.248 4.640 -0.000 0.000 0.248 129 D C -0.853 175.343 176.300 -0.174 0.000 1.035 129 D CA -0.132 53.803 54.000 -0.107 0.000 0.872 129 D CB 3.023 43.844 40.800 0.035 0.000 1.183 129 D HN 0.244 nan 8.370 nan 0.000 0.445 130 V N 2.298 121.994 119.914 -0.363 0.000 2.462 130 V HA 0.209 4.329 4.120 -0.000 0.000 0.288 130 V C -0.149 175.630 176.094 -0.526 0.000 1.020 130 V CA -0.551 61.486 62.300 -0.439 0.000 0.857 130 V CB 1.816 33.283 31.823 -0.593 0.000 1.013 130 V HN 0.511 nan 8.190 nan 0.000 0.431 131 T N 3.866 118.219 114.554 -0.334 0.000 2.902 131 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 131 T C -0.365 174.115 174.700 -0.366 0.000 1.009 131 T CA -0.573 61.312 62.100 -0.357 0.000 1.051 131 T CB 2.163 70.881 68.868 -0.250 0.000 0.999 131 T HN 0.287 nan 8.240 nan 0.000 0.474 132 V N 2.953 122.530 119.914 -0.562 0.000 2.443 132 V HA 0.389 4.509 4.120 -0.000 0.000 0.293 132 V C -0.121 175.793 176.094 -0.299 0.000 1.021 132 V CA -0.976 61.057 62.300 -0.446 0.000 0.848 132 V CB 1.504 32.949 31.823 -0.631 0.000 0.998 132 V HN 0.894 nan 8.190 nan 0.000 0.424 133 N N 4.992 123.594 118.700 -0.164 0.000 2.426 133 N HA 0.601 5.341 4.740 -0.000 0.000 0.257 133 N C -1.151 174.292 175.510 -0.112 0.000 1.002 133 N CA -0.523 52.447 53.050 -0.133 0.000 0.942 133 N CB 0.878 39.277 38.487 -0.146 0.000 1.112 133 N HN 0.572 nan 8.380 nan 0.000 0.499 134 L N 3.311 124.485 121.223 -0.081 0.000 2.331 134 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 134 L C -0.210 176.538 176.870 -0.203 0.000 1.022 134 L CA -0.718 54.058 54.840 -0.107 0.000 0.812 134 L CB 1.803 43.864 42.059 0.003 0.000 1.257 134 L HN 0.284 nan 8.230 nan 0.000 0.435 135 V N 1.964 121.722 119.914 -0.260 0.000 3.285 135 V HA 0.480 4.600 4.120 -0.000 0.000 0.293 135 V C -1.387 174.579 176.094 -0.214 0.000 1.563 135 V CA -0.767 61.373 62.300 -0.266 0.000 1.058 135 V CB 2.802 34.341 31.823 -0.473 0.000 1.142 135 V HN 0.850 nan 8.190 nan 0.000 0.470 136 R N 1.728 122.143 120.500 -0.141 0.000 2.674 136 R HA 0.516 4.856 4.340 -0.000 0.000 0.266 136 R C -2.239 174.086 176.300 0.041 0.000 1.016 136 R CA -1.616 54.426 56.100 -0.097 0.000 1.062 136 R CB -0.044 30.122 30.300 -0.222 0.000 1.142 136 R HN 0.434 nan 8.270 nan 0.000 0.517 137 P HA -0.135 nan 4.420 nan 0.000 0.229 137 P C 0.428 177.802 177.300 0.122 0.000 1.147 137 P CA 1.368 64.514 63.100 0.077 0.000 0.766 137 P CB -0.043 31.686 31.700 0.048 0.000 0.775 138 G N -3.083 105.839 108.800 0.203 0.000 4.100 138 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.294 138 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.294 138 G C 0.556 175.558 174.900 0.170 0.000 1.040 138 G CA -0.154 45.034 45.100 0.146 0.000 0.829 138 G HN 0.082 nan 8.290 nan 0.000 0.505 139 Y N 1.380 121.713 120.300 0.056 0.000 2.352 139 Y HA -0.073 4.477 4.550 -0.000 0.000 0.292 139 Y C 2.636 178.546 175.900 0.017 0.000 1.136 139 Y CA 1.418 59.540 58.100 0.038 0.000 1.227 139 Y CB 0.071 38.543 38.460 0.021 0.000 0.991 139 Y HN 0.292 nan 8.280 nan 0.000 0.545 140 R N -0.383 120.149 120.500 0.053 0.000 2.170 140 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 140 R C 1.721 177.970 176.300 -0.085 0.000 1.145 140 R CA 1.604 57.690 56.100 -0.024 0.000 0.984 140 R CB -0.466 29.841 30.300 0.013 0.000 0.869 140 R HN 0.294 nan 8.270 nan 0.000 0.455 141 V N 0.555 120.423 119.914 -0.077 0.000 2.867 141 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 141 V C 1.993 178.008 176.094 -0.131 0.000 1.099 141 V CA 1.799 64.049 62.300 -0.084 0.000 1.122 141 V CB -0.218 31.566 31.823 -0.065 0.000 0.708 141 V HN 0.535 nan 8.190 nan 0.000 0.490 142 A N -1.702 120.977 122.820 -0.234 0.000 2.390 142 A HA 0.202 4.522 4.320 -0.000 0.000 0.232 142 A C 1.895 179.305 177.584 -0.290 0.000 1.233 142 A CA 0.046 51.913 52.037 -0.283 0.000 0.907 142 A CB 0.146 18.900 19.000 -0.410 0.000 0.967 142 A HN 0.303 nan 8.150 nan 0.000 0.512 143 K N 0.336 120.583 120.400 -0.254 0.000 2.391 143 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 143 K C 0.716 177.263 176.600 -0.088 0.000 1.087 143 K CA 0.064 56.252 56.287 -0.166 0.000 1.012 143 K CB 0.387 32.804 32.500 -0.138 0.000 0.925 143 K HN 0.745 nan 8.250 nan 0.000 0.547 144 R N 0.881 121.333 120.500 -0.079 0.000 2.649 144 R HA 0.176 4.516 4.340 -0.000 0.000 0.270 144 R C -0.026 176.246 176.300 -0.047 0.000 1.105 144 R CA -0.177 55.893 56.100 -0.050 0.000 1.193 144 R CB 0.347 30.621 30.300 -0.042 0.000 1.120 144 R HN -0.286 nan 8.270 nan 0.000 0.561 145 D N 0.139 120.518 120.400 -0.034 0.000 2.149 145 D HA -0.010 4.629 4.640 -0.000 0.000 0.206 145 D C -0.144 176.139 176.300 -0.029 0.000 0.967 145 D CA 1.236 55.218 54.000 -0.030 0.000 0.848 145 D CB 0.083 40.869 40.800 -0.023 0.000 0.998 145 D HN 0.384 nan 8.370 nan 0.000 0.474 146 K N 0.593 120.977 120.400 -0.026 0.000 2.298 146 K HA 0.485 4.805 4.320 -0.000 0.000 0.280 146 K C 0.506 177.090 176.600 -0.028 0.000 1.032 146 K CA 0.109 56.382 56.287 -0.024 0.000 0.958 146 K CB 1.223 33.711 32.500 -0.020 0.000 0.978 146 K HN 0.022 nan 8.250 nan 0.000 0.472 147 A N 1.564 124.369 122.820 -0.026 0.000 2.744 147 A HA -0.227 4.093 4.320 -0.000 0.000 0.300 147 A C 0.595 178.158 177.584 -0.036 0.000 1.512 147 A CA 1.032 53.052 52.037 -0.028 0.000 0.851 147 A CB -2.501 16.484 19.000 -0.025 0.000 0.987 147 A HN 0.858 nan 8.150 nan 0.000 0.507 148 S N -1.521 114.154 115.700 -0.041 0.000 2.560 148 S HA 0.487 4.957 4.470 -0.000 0.000 0.276 148 S C 0.131 174.699 174.600 -0.053 0.000 1.350 148 S CA 0.779 58.946 58.200 -0.055 0.000 1.024 148 S CB 1.004 64.168 63.200 -0.060 0.000 0.864 148 S HN 1.270 nan 8.310 nan 0.000 0.536 149 R N -0.154 120.306 120.500 -0.065 0.000 2.663 149 R HA 0.524 4.864 4.340 -0.000 0.000 0.267 149 R C -1.212 175.049 176.300 -0.065 0.000 1.038 149 R CA -0.228 55.840 56.100 -0.054 0.000 0.886 149 R CB 2.083 32.355 30.300 -0.046 0.000 1.249 149 R HN 0.794 nan 8.270 nan 0.000 0.463 150 S N 3.212 118.886 115.700 -0.044 0.000 2.475 150 S HA 0.409 4.879 4.470 -0.000 0.000 0.281 150 S C 0.105 174.699 174.600 -0.009 0.000 1.198 150 S CA -0.675 57.504 58.200 -0.035 0.000 1.063 150 S CB 0.251 63.442 63.200 -0.015 0.000 0.972 150 S HN 0.420 nan 8.310 nan 0.000 0.486 151 I N 6.535 127.111 120.570 0.011 0.000 2.742 151 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 151 I C -1.797 174.372 176.117 0.087 0.000 1.186 151 I CA -1.865 59.480 61.300 0.075 0.000 1.417 151 I CB -0.778 37.326 38.000 0.173 0.000 1.377 151 I HN 0.468 nan 8.210 nan 0.000 0.556 152 P HA 0.014 nan 4.420 nan 0.000 0.267 152 P C 1.171 178.532 177.300 0.102 0.000 1.201 152 P CA 0.123 63.269 63.100 0.077 0.000 0.775 152 P CB 0.392 32.133 31.700 0.067 0.000 0.854 153 T N -0.317 114.282 114.554 0.074 0.000 2.788 153 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 153 T C 1.282 176.026 174.700 0.074 0.000 1.044 153 T CA 1.297 63.437 62.100 0.068 0.000 1.139 153 T CB -0.513 68.385 68.868 0.049 0.000 0.867 153 T HN 0.228 nan 8.240 nan 0.000 0.454 154 K N 0.724 121.174 120.400 0.083 0.000 2.057 154 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 154 K C 2.155 178.821 176.600 0.111 0.000 1.049 154 K CA 1.392 57.730 56.287 0.085 0.000 0.931 154 K CB -0.733 31.819 32.500 0.085 0.000 0.714 154 K HN 0.521 nan 8.250 nan 0.000 0.440 155 H N 0.547 119.642 119.070 0.042 0.000 2.547 155 H HA 0.157 4.713 4.556 -0.000 0.000 0.266 155 H C -0.244 175.116 175.328 0.053 0.000 0.988 155 H CA 0.023 56.100 56.048 0.048 0.000 1.147 155 H CB 0.235 30.027 29.762 0.049 0.000 1.365 155 H HN -0.113 nan 8.280 nan 0.000 0.589 156 R N 0.653 121.188 120.500 0.058 0.000 2.490 156 R HA 0.127 4.467 4.340 -0.000 0.000 0.278 156 R C -0.633 175.655 176.300 -0.021 0.000 1.069 156 R CA -0.924 55.196 56.100 0.033 0.000 1.080 156 R CB 0.812 31.148 30.300 0.061 0.000 1.030 156 R HN 0.178 nan 8.270 nan 0.000 0.491 157 L N 3.016 124.222 121.223 -0.029 0.000 2.319 157 L HA 0.194 4.534 4.340 -0.000 0.000 0.280 157 L C -0.483 176.396 176.870 0.015 0.000 1.099 157 L CA 0.019 54.840 54.840 -0.031 0.000 0.828 157 L CB 0.394 42.423 42.059 -0.050 0.000 1.150 157 L HN 0.449 nan 8.230 nan 0.000 0.442 158 N N 5.760 124.471 118.700 0.018 0.000 2.493 158 N HA 0.400 5.140 4.740 -0.000 0.000 0.275 158 N C -1.956 173.581 175.510 0.046 0.000 1.186 158 N CA -1.161 51.908 53.050 0.033 0.000 0.978 158 N CB 0.567 39.066 38.487 0.020 0.000 1.184 158 N HN 0.380 nan 8.380 nan 0.000 0.487 159 P HA -0.248 nan 4.420 nan 0.000 0.214 159 P C 0.750 178.013 177.300 -0.063 0.000 1.169 159 P CA 1.873 65.001 63.100 0.047 0.000 0.908 159 P CB 0.072 31.795 31.700 0.039 0.000 0.791 160 A N -0.041 122.741 122.820 -0.064 0.000 1.892 160 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 160 A C 2.052 179.604 177.584 -0.052 0.000 1.188 160 A CA 2.299 54.285 52.037 -0.085 0.000 0.631 160 A CB -1.632 17.338 19.000 -0.049 0.000 0.822 160 A HN 0.161 nan 8.150 nan 0.000 0.447 161 D N -0.255 120.141 120.400 -0.007 0.000 2.263 161 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 161 D C 2.075 178.414 176.300 0.065 0.000 0.971 161 D CA 1.283 55.299 54.000 0.026 0.000 0.867 161 D CB -0.125 40.687 40.800 0.020 0.000 0.929 161 D HN 0.507 nan 8.370 nan 0.000 0.492 162 A N 0.595 123.454 122.820 0.065 0.000 1.878 162 A HA -0.037 4.283 4.320 -0.000 0.000 0.213 162 A C 2.534 180.185 177.584 0.112 0.000 1.192 162 A CA 0.485 52.623 52.037 0.168 0.000 0.619 162 A CB -0.568 18.608 19.000 0.293 0.000 0.837 162 A HN 0.084 nan 8.150 nan 0.000 0.446 163 V N 0.491 120.315 119.914 -0.150 0.000 2.252 163 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 163 V C 3.055 179.091 176.094 -0.096 0.000 1.056 163 V CA 2.193 64.318 62.300 -0.291 0.000 1.022 163 V CB -1.568 30.022 31.823 -0.389 0.000 0.641 163 V HN 0.610 nan 8.190 nan 0.000 0.445 164 A N 0.022 122.819 122.820 -0.039 0.000 1.859 164 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 164 A C 2.112 179.728 177.584 0.053 0.000 1.209 164 A CA 2.453 54.493 52.037 0.005 0.000 0.639 164 A CB -0.994 18.025 19.000 0.032 0.000 0.835 164 A HN 0.526 nan 8.150 nan 0.000 0.450 165 F N 0.799 120.746 119.950 -0.005 0.000 2.032 165 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 165 F C 2.066 177.885 175.800 0.032 0.000 1.125 165 F CA 2.294 60.308 58.000 0.023 0.000 1.202 165 F CB -0.532 38.494 39.000 0.044 0.000 0.958 165 F HN 0.249 nan 8.300 nan 0.000 0.491 166 I N 0.156 120.716 120.570 -0.017 0.000 2.113 166 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 166 I C 2.493 178.525 176.117 -0.141 0.000 1.070 166 I CA 1.911 63.138 61.300 -0.122 0.000 1.332 166 I CB -0.960 37.065 38.000 0.042 0.000 1.044 166 I HN 0.281 nan 8.210 nan 0.000 0.402 167 E N 0.798 120.940 120.200 -0.097 0.000 2.169 167 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 167 E C 1.653 178.195 176.600 -0.097 0.000 1.016 167 E CA 1.507 57.850 56.400 -0.095 0.000 0.817 167 E CB -0.072 29.570 29.700 -0.096 0.000 0.736 167 E HN 0.296 nan 8.360 nan 0.000 0.462 168 S N -0.235 115.391 115.700 -0.122 0.000 2.930 168 S HA 0.050 4.520 4.470 -0.000 0.000 0.257 168 S C -0.798 173.717 174.600 -0.142 0.000 1.208 168 S CA 0.213 58.338 58.200 -0.124 0.000 1.233 168 S CB -0.219 62.914 63.200 -0.112 0.000 0.900 168 S HN 0.190 nan 8.310 nan 0.000 0.472 169 T N 2.368 116.875 114.554 -0.078 0.000 3.588 169 T HA 0.201 4.551 4.350 -0.000 0.000 0.253 169 T C -1.504 173.388 174.700 0.321 0.000 0.887 169 T CA -0.519 61.639 62.100 0.097 0.000 1.582 169 T CB -0.236 68.587 68.868 -0.075 0.000 0.810 169 T HN 0.322 nan 8.240 nan 0.000 0.598 170 Y N 0.887 121.129 120.300 -0.096 0.000 3.380 170 Y HA -0.173 4.377 4.550 -0.000 0.000 0.211 170 Y C 0.433 176.286 175.900 -0.079 0.000 1.394 170 Y CA 0.764 58.818 58.100 -0.076 0.000 1.479 170 Y CB -2.265 36.157 38.460 -0.064 0.000 1.483 170 Y HN 0.931 nan 8.280 nan 0.000 0.566 171 D N -3.630 116.780 120.400 0.017 0.000 3.037 171 D HA 0.639 5.279 4.640 -0.000 0.000 0.347 171 D C -1.398 174.872 176.300 -0.050 0.000 1.437 171 D CA -0.565 53.422 54.000 -0.020 0.000 0.783 171 D CB 0.769 41.550 40.800 -0.032 0.000 1.384 171 D HN 0.005 nan 8.370 nan 0.000 0.478 172 V N 0.083 119.962 119.914 -0.059 0.000 2.962 172 V HA 0.513 4.633 4.120 -0.000 0.000 0.313 172 V C 0.725 176.774 176.094 -0.076 0.000 1.099 172 V CA -0.530 61.732 62.300 -0.065 0.000 0.971 172 V CB 1.383 33.174 31.823 -0.054 0.000 1.028 172 V HN 0.849 nan 8.190 nan 0.000 0.430 173 E N 1.961 122.110 120.200 -0.085 0.000 4.191 173 E HA 0.193 4.543 4.350 -0.000 0.000 0.576 173 E C 0.339 176.894 176.600 -0.075 0.000 0.354 173 E CA -0.353 55.984 56.400 -0.106 0.000 3.711 173 E CB -0.282 29.334 29.700 -0.140 0.000 2.371 173 E HN 0.267 nan 8.360 nan 0.000 0.331 174 V N 0.000 119.866 119.914 -0.081 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 174 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556