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 3bp9_1_M DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG RS 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.799 177.300 -0.835 0.000 1.155 1 P CA 0.000 62.331 63.100 -1.282 0.000 0.800 1 P CB 0.000 30.253 31.700 -2.411 0.000 0.726 2 L N 2.067 123.063 121.223 -0.378 0.000 2.319 2 L HA 0.913 5.253 4.340 -0.000 0.000 0.267 2 L C 0.401 177.290 176.870 0.031 0.000 1.011 2 L CA -0.698 54.052 54.840 -0.149 0.000 0.818 2 L CB 2.019 43.964 42.059 -0.190 0.000 1.316 2 L HN 0.537 nan 8.230 nan 0.000 0.432 3 R N 0.755 121.311 120.500 0.092 0.000 2.741 3 R HA 0.474 4.814 4.340 -0.000 0.000 0.276 3 R C -1.830 174.500 176.300 0.049 0.000 1.028 3 R CA -1.078 55.077 56.100 0.091 0.000 0.865 3 R CB 0.887 31.281 30.300 0.156 0.000 1.268 3 R HN 0.281 nan 8.270 nan 0.000 0.475 4 L N 2.352 123.595 121.223 0.034 0.000 2.530 4 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 4 L C 0.598 177.477 176.870 0.015 0.000 1.141 4 L CA 1.068 55.924 54.840 0.026 0.000 0.905 4 L CB 0.652 42.723 42.059 0.021 0.000 1.202 4 L HN 0.813 nan 8.230 nan 0.000 0.473 5 G N 2.941 111.755 108.800 0.023 0.000 2.553 5 G HA2 0.360 4.320 3.960 -0.000 0.000 0.278 5 G HA3 0.360 4.320 3.960 -0.000 0.000 0.278 5 G C 0.953 175.856 174.900 0.005 0.000 1.349 5 G CA -0.094 45.012 45.100 0.009 0.000 1.037 5 G HN 0.818 nan 8.290 nan 0.000 0.508 6 G N 0.257 109.057 108.800 -0.001 0.000 2.459 6 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 6 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 6 G C 0.912 175.816 174.900 0.008 0.000 1.183 6 G CA 1.048 46.147 45.100 -0.001 0.000 0.776 6 G HN 0.907 nan 8.290 nan 0.000 0.552 7 N N 0.763 119.473 118.700 0.017 0.000 2.441 7 N HA 0.335 5.075 4.740 -0.000 0.000 0.251 7 N C 1.054 176.581 175.510 0.028 0.000 1.242 7 N CA 0.239 53.303 53.050 0.023 0.000 0.898 7 N CB 0.726 39.231 38.487 0.030 0.000 1.100 7 N HN 0.041 nan 8.380 nan 0.000 0.443 8 G N -0.146 108.670 108.800 0.026 0.000 3.024 8 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.202 8 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.202 8 G C 0.060 174.986 174.900 0.044 0.000 1.195 8 G CA 0.095 45.213 45.100 0.030 0.000 0.924 8 G HN 0.629 nan 8.290 nan 0.000 0.500 9 Q N -0.509 119.324 119.800 0.056 0.000 2.226 9 Q HA 0.387 4.727 4.340 -0.000 0.000 0.256 9 Q C -0.607 175.449 176.000 0.093 0.000 0.962 9 Q CA -1.092 54.762 55.803 0.085 0.000 0.887 9 Q CB 1.972 30.770 28.738 0.101 0.000 1.282 9 Q HN -0.004 nan 8.270 nan 0.000 0.449 10 L N 2.136 123.431 121.223 0.120 0.000 2.455 10 L HA 0.006 4.346 4.340 -0.000 0.000 0.272 10 L C 0.264 177.172 176.870 0.064 0.000 1.174 10 L CA 0.976 55.852 54.840 0.061 0.000 0.869 10 L CB 0.098 42.162 42.059 0.009 0.000 1.130 10 L HN 0.516 nan 8.230 nan 0.000 0.474 11 Q N 3.251 123.072 119.800 0.035 0.000 2.322 11 Q HA 0.225 4.565 4.340 -0.000 0.000 0.265 11 Q C -1.568 174.490 176.000 0.096 0.000 0.985 11 Q CA -0.764 55.093 55.803 0.091 0.000 0.849 11 Q CB 1.179 29.972 28.738 0.091 0.000 1.274 11 Q HN 0.546 nan 8.270 nan 0.000 0.449 12 Y N 5.076 125.358 120.300 -0.029 0.000 2.308 12 Y HA 0.470 5.020 4.550 -0.000 0.000 0.329 12 Y C -1.361 174.652 175.900 0.188 0.000 1.111 12 Y CA -0.341 57.726 58.100 -0.055 0.000 1.179 12 Y CB 0.668 39.091 38.460 -0.062 0.000 1.201 12 Y HN 0.715 nan 8.280 nan 0.000 0.483 13 W N 7.979 128.687 121.300 -0.986 0.000 3.107 13 W HA 0.749 5.409 4.660 0.000 0.000 0.331 13 W C -3.313 172.602 176.519 -1.006 0.000 1.204 13 W CA -2.604 54.298 57.345 -0.738 0.000 1.184 13 W CB 0.925 30.191 29.460 -0.323 0.000 1.421 13 W HN 0.421 nan 8.180 nan 0.000 0.544 14 P HA 0.257 nan 4.420 nan 0.000 0.282 14 P C -0.603 176.468 177.300 -0.383 0.000 1.249 14 P CA -0.096 62.747 63.100 -0.429 0.000 0.806 14 P CB 0.840 32.537 31.700 -0.005 0.000 0.984 15 F N 0.682 120.462 119.950 -0.284 0.000 2.635 15 F HA -0.058 4.470 4.527 0.000 0.000 0.379 15 F C 1.759 177.507 175.800 -0.086 0.000 1.094 15 F CA 0.413 58.304 58.000 -0.182 0.000 1.300 15 F CB 0.141 39.044 39.000 -0.161 0.000 1.035 15 F HN 0.263 nan 8.300 nan 0.000 0.581 16 S N 1.696 117.498 115.700 0.171 0.000 2.499 16 S HA 0.124 4.594 4.470 -0.000 0.000 0.275 16 S C 1.072 175.649 174.600 -0.039 0.000 1.257 16 S CA -0.375 57.872 58.200 0.078 0.000 1.050 16 S CB 1.406 64.651 63.200 0.076 0.000 0.937 16 S HN 0.779 nan 8.310 nan 0.000 0.490 17 S N 4.110 119.796 115.700 -0.024 0.000 2.372 17 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 17 S C 1.961 176.488 174.600 -0.122 0.000 1.044 17 S CA 1.653 59.791 58.200 -0.103 0.000 1.050 17 S CB -1.506 61.774 63.200 0.134 0.000 0.901 17 S HN 0.739 nan 8.310 nan 0.000 0.447 18 S N 2.108 117.807 115.700 -0.002 0.000 2.390 18 S HA -0.234 4.236 4.470 -0.000 0.000 0.234 18 S C 1.699 176.151 174.600 -0.247 0.000 1.063 18 S CA 1.874 60.050 58.200 -0.040 0.000 1.108 18 S CB -0.908 62.266 63.200 -0.043 0.000 0.975 18 S HN 0.599 nan 8.310 nan 0.000 0.442 19 D N 0.775 120.915 120.400 -0.433 0.000 2.097 19 D HA -0.041 4.599 4.640 -0.000 0.000 0.195 19 D C 2.017 177.491 176.300 -1.376 0.000 0.989 19 D CA 0.842 54.272 54.000 -0.951 0.000 0.827 19 D CB -0.379 39.852 40.800 -0.947 0.000 0.966 19 D HN 0.322 nan 8.370 nan 0.000 0.456 20 L N -0.305 120.343 121.223 -0.958 0.000 2.017 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 20 L C 2.540 179.145 176.870 -0.442 0.000 1.073 20 L CA 1.204 55.631 54.840 -0.687 0.000 0.745 20 L CB -0.601 41.034 42.059 -0.707 0.000 0.894 20 L HN 0.118 nan 8.230 nan 0.000 0.432 21 Y N -0.325 119.842 120.300 -0.221 0.000 2.242 21 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 21 Y C 2.601 178.438 175.900 -0.106 0.000 1.137 21 Y CA 0.750 58.777 58.100 -0.122 0.000 1.181 21 Y CB -0.282 38.118 38.460 -0.100 0.000 0.989 21 Y HN 0.248 nan 8.280 nan 0.000 0.527 22 N N -0.611 118.053 118.700 -0.061 0.000 2.120 22 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 22 N C 1.472 177.010 175.510 0.047 0.000 1.024 22 N CA 1.354 54.373 53.050 -0.052 0.000 0.852 22 N CB -0.629 37.766 38.487 -0.154 0.000 1.003 22 N HN 0.387 nan 8.380 nan 0.000 0.424 23 W N 1.893 123.175 121.300 -0.030 0.000 2.358 23 W HA -0.011 4.649 4.660 -0.000 0.000 0.303 23 W C 2.300 178.801 176.519 -0.031 0.000 1.208 23 W CA 0.451 57.766 57.345 -0.050 0.000 1.274 23 W CB -0.967 28.422 29.460 -0.118 0.000 1.138 23 W HN 0.195 nan 8.180 nan 0.000 0.515 24 K N 0.366 120.879 120.400 0.189 0.000 2.009 24 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 24 K C 1.732 178.398 176.600 0.111 0.000 1.049 24 K CA 1.925 58.289 56.287 0.129 0.000 0.929 24 K CB -0.188 32.388 32.500 0.127 0.000 0.714 24 K HN -0.051 nan 8.250 nan 0.000 0.440 25 N N 0.918 119.682 118.700 0.106 0.000 2.135 25 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 25 N C 0.939 176.492 175.510 0.072 0.000 1.027 25 N CA 1.049 54.145 53.050 0.076 0.000 0.849 25 N CB -0.493 38.030 38.487 0.060 0.000 1.002 25 N HN 0.264 nan 8.380 nan 0.000 0.425 26 N N 1.100 119.852 118.700 0.088 0.000 2.567 26 N HA 0.010 4.750 4.740 -0.000 0.000 0.195 26 N C -0.548 175.008 175.510 0.076 0.000 1.242 26 N CA 0.414 53.512 53.050 0.080 0.000 0.884 26 N CB 0.035 38.578 38.487 0.095 0.000 1.007 26 N HN 0.285 nan 8.380 nan 0.000 0.450 27 N N 0.647 119.393 118.700 0.077 0.000 2.262 27 N HA 0.403 5.143 4.740 -0.000 0.000 0.295 27 N C -2.704 172.839 175.510 0.054 0.000 1.161 27 N CA -1.058 52.030 53.050 0.063 0.000 0.767 27 N CB 2.298 40.826 38.487 0.070 0.000 1.499 27 N HN -0.125 nan 8.380 nan 0.000 0.476 28 P HA 0.112 nan 4.420 nan 0.000 0.274 28 P C -0.042 177.289 177.300 0.052 0.000 1.246 28 P CA -0.372 62.749 63.100 0.036 0.000 0.795 28 P CB 0.353 32.063 31.700 0.017 0.000 1.006 29 S N 0.497 116.228 115.700 0.052 0.000 2.573 29 S HA -0.004 4.466 4.470 -0.000 0.000 0.277 29 S C 0.988 175.648 174.600 0.100 0.000 1.346 29 S CA -0.338 57.912 58.200 0.083 0.000 1.034 29 S CB -0.312 62.929 63.200 0.068 0.000 0.879 29 S HN 0.392 nan 8.310 nan 0.000 0.528 30 F N 2.971 122.916 119.950 -0.009 0.000 2.095 30 F HA -0.090 4.437 4.527 0.000 0.000 0.298 30 F C 2.506 178.297 175.800 -0.014 0.000 1.104 30 F CA 2.223 60.214 58.000 -0.016 0.000 1.232 30 F CB -0.994 37.995 39.000 -0.020 0.000 0.987 30 F HN 0.671 nan 8.300 nan 0.000 0.475 31 S N -0.279 115.412 115.700 -0.014 0.000 2.368 31 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 31 S C 1.953 176.475 174.600 -0.130 0.000 1.030 31 S CA 1.471 59.603 58.200 -0.112 0.000 0.999 31 S CB -0.458 62.746 63.200 0.007 0.000 0.844 31 S HN 0.606 nan 8.310 nan 0.000 0.459 32 E N 0.636 120.795 120.200 -0.068 0.000 2.077 32 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 32 E C -0.072 176.475 176.600 -0.089 0.000 0.989 32 E CA 1.221 57.586 56.400 -0.059 0.000 0.800 32 E CB 0.281 29.968 29.700 -0.021 0.000 0.746 32 E HN 0.233 nan 8.360 nan 0.000 0.452 33 D N -1.758 118.574 120.400 -0.113 0.000 2.318 33 D HA 0.135 4.775 4.640 -0.000 0.000 0.233 33 D C -2.369 173.832 176.300 -0.166 0.000 1.348 33 D CA -1.623 52.303 54.000 -0.123 0.000 0.983 33 D CB 1.504 42.267 40.800 -0.062 0.000 1.416 33 D HN -0.151 nan 8.370 nan 0.000 0.558 34 P HA 0.095 nan 4.420 nan 0.000 0.222 34 P C 1.496 178.747 177.300 -0.082 0.000 1.153 34 P CA 0.631 63.476 63.100 -0.426 0.000 0.798 34 P CB 0.366 31.626 31.700 -0.733 0.000 0.796 35 G N 0.759 109.514 108.800 -0.076 0.000 2.469 35 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 35 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 35 G C 1.565 176.466 174.900 0.001 0.000 1.150 35 G CA 0.882 45.967 45.100 -0.025 0.000 0.763 35 G HN 0.195 nan 8.290 nan 0.000 0.561 36 K N 0.270 120.671 120.400 0.002 0.000 1.967 36 K HA 0.127 4.447 4.320 -0.000 0.000 0.212 36 K C 2.537 179.148 176.600 0.019 0.000 1.044 36 K CA 0.529 56.821 56.287 0.009 0.000 0.942 36 K CB -1.046 31.461 32.500 0.012 0.000 0.726 36 K HN 0.307 nan 8.250 nan 0.000 0.440 37 L N 1.643 122.903 121.223 0.063 0.000 2.353 37 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 37 L C 2.247 179.149 176.870 0.052 0.000 1.133 37 L CA 0.981 55.860 54.840 0.064 0.000 0.798 37 L CB -0.619 41.528 42.059 0.147 0.000 0.922 37 L HN 0.285 nan 8.230 nan 0.000 0.445 38 T N -0.395 114.224 114.554 0.109 0.000 2.732 38 T HA -0.099 4.251 4.350 -0.000 0.000 0.261 38 T C 2.098 176.793 174.700 -0.008 0.000 1.040 38 T CA 1.103 63.245 62.100 0.070 0.000 1.145 38 T CB -0.255 68.683 68.868 0.115 0.000 0.866 38 T HN 0.428 nan 8.240 nan 0.000 0.427 39 A N 1.404 124.218 122.820 -0.010 0.000 1.903 39 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 39 A C 2.314 179.848 177.584 -0.083 0.000 1.191 39 A CA 1.753 53.769 52.037 -0.035 0.000 0.638 39 A CB -1.042 17.942 19.000 -0.025 0.000 0.823 39 A HN 0.485 nan 8.150 nan 0.000 0.451 40 L N -0.687 120.465 121.223 -0.118 0.000 2.005 40 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 40 L C 2.417 179.093 176.870 -0.323 0.000 1.072 40 L CA 1.687 56.383 54.840 -0.240 0.000 0.744 40 L CB -0.240 41.656 42.059 -0.272 0.000 0.895 40 L HN 0.443 nan 8.230 nan 0.000 0.433 41 I N -0.158 120.259 120.570 -0.255 0.000 2.286 41 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 41 I C 2.516 178.536 176.117 -0.162 0.000 1.115 41 I CA 1.533 62.684 61.300 -0.250 0.000 1.392 41 I CB -0.401 37.492 38.000 -0.178 0.000 1.065 41 I HN 0.425 nan 8.210 nan 0.000 0.418 42 E N 0.595 120.732 120.200 -0.105 0.000 2.058 42 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 42 E C 2.293 178.861 176.600 -0.053 0.000 0.997 42 E CA 1.830 58.196 56.400 -0.056 0.000 0.801 42 E CB -0.027 29.652 29.700 -0.035 0.000 0.746 42 E HN 0.332 nan 8.360 nan 0.000 0.450 43 S N -0.534 115.118 115.700 -0.080 0.000 2.343 43 S HA -0.148 4.322 4.470 -0.000 0.000 0.219 43 S C 2.071 176.650 174.600 -0.035 0.000 1.033 43 S CA 1.397 59.566 58.200 -0.053 0.000 1.014 43 S CB -0.388 62.770 63.200 -0.070 0.000 0.915 43 S HN 0.262 nan 8.310 nan 0.000 0.435 44 V N 2.568 122.395 119.914 -0.145 0.000 2.380 44 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 44 V C 2.356 178.482 176.094 0.053 0.000 1.063 44 V CA 1.887 64.129 62.300 -0.096 0.000 1.055 44 V CB -0.768 30.733 31.823 -0.537 0.000 0.657 44 V HN 0.486 nan 8.190 nan 0.000 0.455 45 L N -0.577 120.649 121.223 0.006 0.000 2.042 45 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 45 L C 2.573 179.489 176.870 0.077 0.000 1.076 45 L CA 2.180 57.054 54.840 0.058 0.000 0.749 45 L CB -0.988 41.095 42.059 0.040 0.000 0.893 45 L HN 0.381 nan 8.230 nan 0.000 0.432 46 T N -1.354 113.237 114.554 0.061 0.000 2.698 46 T HA -0.151 4.199 4.350 -0.000 0.000 0.260 46 T C 1.909 176.656 174.700 0.079 0.000 1.044 46 T CA 1.924 64.060 62.100 0.060 0.000 1.149 46 T CB -0.379 68.514 68.868 0.042 0.000 0.864 46 T HN 0.539 nan 8.240 nan 0.000 0.419 47 T N -0.247 114.375 114.554 0.113 0.000 2.915 47 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 47 T C 1.435 176.159 174.700 0.039 0.000 1.071 47 T CA 1.211 63.372 62.100 0.102 0.000 1.132 47 T CB -0.397 68.559 68.868 0.148 0.000 0.878 47 T HN 0.453 nan 8.240 nan 0.000 0.479 48 H N 0.677 119.782 119.070 0.058 0.000 2.652 48 H HA 0.424 4.980 4.556 0.000 0.000 0.274 48 H C 0.346 175.601 175.328 -0.123 0.000 1.021 48 H CA -0.472 55.565 56.048 -0.019 0.000 1.187 48 H CB -0.008 29.791 29.762 0.061 0.000 1.505 48 H HN 0.374 nan 8.280 nan 0.000 0.530 49 Q N 1.245 121.079 119.800 0.056 0.000 2.413 49 Q HA -0.143 4.197 4.340 -0.000 0.000 0.364 49 Q C -2.292 173.705 176.000 -0.005 0.000 1.359 49 Q CA -0.229 55.590 55.803 0.027 0.000 1.097 49 Q CB -0.772 27.967 28.738 0.002 0.000 1.286 49 Q HN 0.426 nan 8.270 nan 0.000 0.358 50 P HA -0.068 nan 4.420 nan 0.000 0.268 50 P C 0.508 177.865 177.300 0.095 0.000 1.204 50 P CA 0.392 63.510 63.100 0.029 0.000 0.768 50 P CB 0.686 32.485 31.700 0.164 0.000 0.842 51 T N -0.253 114.368 114.554 0.112 0.000 2.681 51 T HA -0.047 4.303 4.350 -0.000 0.000 0.333 51 T C 0.969 175.763 174.700 0.156 0.000 1.049 51 T CA -0.274 61.931 62.100 0.175 0.000 1.002 51 T CB -0.081 68.891 68.868 0.172 0.000 1.161 51 T HN 0.495 nan 8.240 nan 0.000 0.519 52 W N 0.520 121.767 121.300 -0.088 0.000 2.355 52 W HA -0.077 4.583 4.660 -0.000 0.000 0.309 52 W C 1.991 178.417 176.519 -0.157 0.000 1.206 52 W CA 1.810 58.971 57.345 -0.307 0.000 1.284 52 W CB -0.469 28.659 29.460 -0.552 0.000 1.145 52 W HN 0.720 nan 8.180 nan 0.000 0.502 53 D N 0.128 120.607 120.400 0.132 0.000 2.117 53 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 53 D C 1.558 177.825 176.300 -0.054 0.000 0.982 53 D CA 1.781 55.774 54.000 -0.012 0.000 0.828 53 D CB -0.465 40.424 40.800 0.149 0.000 0.967 53 D HN 0.174 nan 8.370 nan 0.000 0.464 54 D N 0.166 120.613 120.400 0.078 0.000 2.158 54 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 54 D C 2.119 178.536 176.300 0.194 0.000 0.995 54 D CA 0.586 54.708 54.000 0.204 0.000 0.846 54 D CB -0.348 40.525 40.800 0.122 0.000 0.941 54 D HN 0.245 nan 8.370 nan 0.000 0.456 55 C N 0.695 120.005 119.300 0.017 0.000 2.464 55 C HA -0.000 4.460 4.460 -0.000 0.000 0.278 55 C C 2.497 177.386 174.990 -0.168 0.000 1.375 55 C CA -0.039 58.963 59.018 -0.025 0.000 1.761 55 C CB -0.394 27.377 27.740 0.051 0.000 1.944 55 C HN 0.321 nan 8.230 nan 0.000 0.509 56 Q N 0.932 120.521 119.800 -0.352 0.000 2.119 56 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 56 Q C 2.056 177.944 176.000 -0.187 0.000 0.972 56 Q CA 1.411 56.994 55.803 -0.366 0.000 0.847 56 Q CB -0.521 27.873 28.738 -0.575 0.000 0.903 56 Q HN 0.726 nan 8.270 nan 0.000 0.433 57 Q N 0.236 119.966 119.800 -0.117 0.000 1.967 57 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 57 Q C 2.273 178.188 176.000 -0.142 0.000 0.985 57 Q CA 0.853 56.606 55.803 -0.084 0.000 0.839 57 Q CB -0.237 28.507 28.738 0.010 0.000 0.906 57 Q HN 0.280 nan 8.270 nan 0.000 0.423 58 L N 0.633 121.763 121.223 -0.156 0.000 1.976 58 L HA -0.314 4.026 4.340 -0.000 0.000 0.223 58 L C 2.399 179.173 176.870 -0.159 0.000 1.081 58 L CA 1.712 56.426 54.840 -0.211 0.000 0.784 58 L CB -0.608 41.352 42.059 -0.165 0.000 0.896 58 L HN 0.382 nan 8.230 nan 0.000 0.438 59 L N -0.922 120.219 121.223 -0.137 0.000 2.012 59 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 59 L C 2.557 179.357 176.870 -0.117 0.000 1.073 59 L CA 1.460 56.217 54.840 -0.137 0.000 0.748 59 L CB -1.153 40.832 42.059 -0.124 0.000 0.891 59 L HN 0.399 nan 8.230 nan 0.000 0.431 60 G N -1.272 107.462 108.800 -0.110 0.000 2.470 60 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 60 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 60 G C 1.510 176.370 174.900 -0.066 0.000 1.121 60 G CA 1.239 46.291 45.100 -0.081 0.000 0.766 60 G HN 0.328 nan 8.290 nan 0.000 0.553 61 T N 0.705 115.203 114.554 -0.093 0.000 3.004 61 T HA 0.146 4.496 4.350 -0.000 0.000 0.243 61 T C 2.134 176.807 174.700 -0.045 0.000 1.020 61 T CA 0.042 62.092 62.100 -0.083 0.000 1.145 61 T CB -0.048 68.705 68.868 -0.191 0.000 0.876 61 T HN 0.116 nan 8.240 nan 0.000 0.449 62 L N 0.884 122.068 121.223 -0.064 0.000 2.599 62 L HA 0.333 4.673 4.340 -0.000 0.000 0.230 62 L C 0.043 176.894 176.870 -0.032 0.000 1.141 62 L CA 0.488 55.307 54.840 -0.034 0.000 0.877 62 L CB -0.307 41.718 42.059 -0.057 0.000 1.009 62 L HN 0.153 nan 8.230 nan 0.000 0.447 63 L N -0.978 120.216 121.223 -0.048 0.000 2.424 63 L HA 0.384 4.724 4.340 -0.000 0.000 0.258 63 L C 0.115 176.976 176.870 -0.015 0.000 0.995 63 L CA -0.659 54.153 54.840 -0.047 0.000 0.821 63 L CB 2.337 44.312 42.059 -0.140 0.000 1.383 63 L HN -0.071 nan 8.230 nan 0.000 0.410 64 T N -2.005 112.556 114.554 0.013 0.000 2.909 64 T HA 0.273 4.623 4.350 -0.000 0.000 0.289 64 T C 1.359 176.064 174.700 0.008 0.000 1.005 64 T CA 0.069 62.180 62.100 0.020 0.000 1.084 64 T CB 1.670 70.561 68.868 0.039 0.000 0.975 64 T HN 0.753 nan 8.240 nan 0.000 0.509 65 G N 1.846 110.651 108.800 0.008 0.000 2.624 65 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.221 65 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.221 65 G C 1.147 176.054 174.900 0.011 0.000 1.169 65 G CA 1.424 46.528 45.100 0.007 0.000 0.771 65 G HN 0.892 nan 8.290 nan 0.000 0.598 66 E N 0.562 120.775 120.200 0.022 0.000 2.085 66 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 66 E C 2.459 179.082 176.600 0.039 0.000 0.994 66 E CA 1.517 57.934 56.400 0.030 0.000 0.801 66 E CB -0.173 29.548 29.700 0.035 0.000 0.743 66 E HN 0.679 nan 8.360 nan 0.000 0.453 67 E N 0.708 120.938 120.200 0.049 0.000 2.046 67 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 67 E C 1.993 178.569 176.600 -0.040 0.000 0.982 67 E CA 0.815 57.255 56.400 0.067 0.000 0.800 67 E CB -0.045 29.738 29.700 0.138 0.000 0.756 67 E HN 0.075 nan 8.360 nan 0.000 0.449 68 K N 1.345 121.706 120.400 -0.064 0.000 2.063 68 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 68 K C 2.356 178.931 176.600 -0.041 0.000 1.048 68 K CA 1.832 58.069 56.287 -0.084 0.000 0.928 68 K CB -0.020 32.442 32.500 -0.063 0.000 0.713 68 K HN 0.091 nan 8.250 nan 0.000 0.442 69 Q N 0.112 119.905 119.800 -0.012 0.000 2.224 69 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 69 Q C 1.815 177.815 176.000 0.001 0.000 0.970 69 Q CA 1.126 56.932 55.803 0.005 0.000 0.865 69 Q CB 0.075 28.821 28.738 0.014 0.000 0.922 69 Q HN 0.249 nan 8.270 nan 0.000 0.445 70 R N -0.337 120.164 120.500 0.002 0.000 2.073 70 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 70 R C 2.332 178.617 176.300 -0.024 0.000 1.120 70 R CA 1.224 57.329 56.100 0.008 0.000 0.967 70 R CB -0.120 30.211 30.300 0.052 0.000 0.862 70 R HN 0.097 nan 8.270 nan 0.000 0.436 71 V N 1.179 121.058 119.914 -0.059 0.000 2.307 71 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 71 V C 2.122 178.124 176.094 -0.154 0.000 1.045 71 V CA 1.680 63.911 62.300 -0.116 0.000 1.024 71 V CB -0.278 31.423 31.823 -0.204 0.000 0.651 71 V HN 0.274 nan 8.190 nan 0.000 0.449 72 L N -0.965 120.201 121.223 -0.096 0.000 2.079 72 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 72 L C 2.398 179.188 176.870 -0.134 0.000 1.081 72 L CA 1.347 56.138 54.840 -0.082 0.000 0.752 72 L CB -0.647 41.474 42.059 0.104 0.000 0.896 72 L HN 0.311 nan 8.230 nan 0.000 0.433 73 L N -0.057 121.123 121.223 -0.072 0.000 2.017 73 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 73 L C 2.548 179.357 176.870 -0.103 0.000 1.073 73 L CA 1.660 56.464 54.840 -0.059 0.000 0.745 73 L CB -0.184 41.861 42.059 -0.025 0.000 0.894 73 L HN 0.162 nan 8.230 nan 0.000 0.432 74 E N -0.725 119.404 120.200 -0.119 0.000 2.158 74 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 74 E C 2.059 178.543 176.600 -0.192 0.000 0.982 74 E CA 1.040 57.370 56.400 -0.116 0.000 0.823 74 E CB -0.141 29.515 29.700 -0.073 0.000 0.766 74 E HN 0.536 nan 8.360 nan 0.000 0.468 75 A N 0.752 123.364 122.820 -0.347 0.000 1.858 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 75 A C 2.131 179.454 177.584 -0.435 0.000 1.190 75 A CA 1.728 53.429 52.037 -0.559 0.000 0.617 75 A CB -0.477 17.757 19.000 -1.276 0.000 0.827 75 A HN 0.178 nan 8.150 nan 0.000 0.443 76 R N -0.335 119.938 120.500 -0.379 0.000 2.241 76 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 76 R C 1.113 177.377 176.300 -0.060 0.000 1.101 76 R CA 1.267 57.288 56.100 -0.133 0.000 0.995 76 R CB -0.154 30.129 30.300 -0.027 0.000 0.870 76 R HN 0.436 nan 8.270 nan 0.000 0.463 77 K N -0.314 120.038 120.400 -0.081 0.000 2.469 77 K HA 0.172 4.492 4.320 -0.000 0.000 0.201 77 K C 0.773 177.346 176.600 -0.044 0.000 1.028 77 K CA 0.124 56.384 56.287 -0.045 0.000 1.170 77 K CB 1.030 33.506 32.500 -0.040 0.000 0.874 77 K HN 0.095 nan 8.250 nan 0.000 0.507 78 A N 0.329 123.113 122.820 -0.059 0.000 2.419 78 A HA 0.143 4.463 4.320 -0.000 0.000 0.233 78 A C 0.398 177.972 177.584 -0.016 0.000 1.217 78 A CA -0.235 51.775 52.037 -0.045 0.000 0.944 78 A CB 0.700 19.656 19.000 -0.072 0.000 1.025 78 A HN 0.027 nan 8.150 nan 0.000 0.524 79 V N 2.102 122.017 119.914 0.002 0.000 2.446 79 V HA 0.429 4.549 4.120 -0.000 0.000 0.276 79 V C 1.059 177.171 176.094 0.031 0.000 1.030 79 V CA 0.290 62.612 62.300 0.037 0.000 1.033 79 V CB -0.020 31.848 31.823 0.074 0.000 0.993 79 V HN 0.616 nan 8.190 nan 0.000 0.477 80 R N 3.671 124.188 120.500 0.028 0.000 2.490 80 R HA 0.636 4.976 4.340 -0.000 0.000 0.280 80 R C 0.761 177.080 176.300 0.031 0.000 1.077 80 R CA 0.175 56.289 56.100 0.023 0.000 1.065 80 R CB 0.258 30.567 30.300 0.016 0.000 1.003 80 R HN 1.058 nan 8.270 nan 0.000 0.470 81 G N 0.196 109.012 108.800 0.027 0.000 2.570 81 G HA2 0.115 4.075 3.960 -0.000 0.000 0.276 81 G HA3 0.115 4.075 3.960 -0.000 0.000 0.276 81 G C 0.445 175.358 174.900 0.021 0.000 1.346 81 G CA -0.175 44.942 45.100 0.029 0.000 1.034 81 G HN 0.698 nan 8.290 nan 0.000 0.512 82 N N 0.694 119.404 118.700 0.018 0.000 2.364 82 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 82 N C 1.549 177.064 175.510 0.008 0.000 1.022 82 N CA 1.234 54.290 53.050 0.010 0.000 0.883 82 N CB -0.014 38.479 38.487 0.009 0.000 0.965 82 N HN 0.653 nan 8.380 nan 0.000 0.438 83 D N -0.789 119.617 120.400 0.010 0.000 2.324 83 D HA 0.067 4.707 4.640 -0.000 0.000 0.235 83 D C 1.237 177.541 176.300 0.007 0.000 1.095 83 D CA 0.518 54.522 54.000 0.008 0.000 0.871 83 D CB -0.512 40.293 40.800 0.008 0.000 0.906 83 D HN 0.210 nan 8.370 nan 0.000 0.522 84 G N -0.399 108.406 108.800 0.008 0.000 2.270 84 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.268 84 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.268 84 G C 0.706 175.610 174.900 0.007 0.000 0.982 84 G CA 0.702 45.806 45.100 0.007 0.000 0.628 84 G HN 0.888 nan 8.290 nan 0.000 0.544 85 R N 1.008 121.513 120.500 0.008 0.000 2.428 85 R HA 0.753 5.093 4.340 -0.000 0.000 0.294 85 R C -2.180 174.127 176.300 0.011 0.000 1.000 85 R CA -1.231 54.874 56.100 0.008 0.000 0.960 85 R CB -0.154 30.151 30.300 0.007 0.000 1.076 85 R HN 0.276 nan 8.270 nan 0.000 0.475 86 P HA -0.010 nan 4.420 nan 0.000 0.258 86 P C 0.004 177.313 177.300 0.015 0.000 1.214 86 P CA 0.337 63.443 63.100 0.011 0.000 0.872 86 P CB 0.194 31.897 31.700 0.005 0.000 0.890 87 T N 2.561 117.128 114.554 0.022 0.000 2.932 87 T HA 0.004 4.354 4.350 -0.000 0.000 0.312 87 T C 1.052 175.768 174.700 0.027 0.000 1.071 87 T CA 0.413 62.529 62.100 0.026 0.000 1.128 87 T CB 0.454 69.344 68.868 0.036 0.000 0.984 87 T HN 0.240 nan 8.240 nan 0.000 0.549 88 Q N 1.913 121.728 119.800 0.025 0.000 2.316 88 Q HA 0.412 4.752 4.340 -0.000 0.000 0.235 88 Q C 0.816 176.835 176.000 0.032 0.000 0.863 88 Q CA 0.157 55.976 55.803 0.026 0.000 0.939 88 Q CB 0.112 28.861 28.738 0.019 0.000 1.108 88 Q HN 0.811 nan 8.270 nan 0.000 0.522 89 L N 1.534 122.776 121.223 0.033 0.000 2.745 89 L HA 0.065 4.405 4.340 -0.000 0.000 0.273 89 L C -1.253 175.644 176.870 0.044 0.000 1.156 89 L CA -0.478 54.382 54.840 0.034 0.000 0.982 89 L CB -1.308 40.771 42.059 0.032 0.000 1.295 89 L HN 0.072 nan 8.230 nan 0.000 0.483 90 P HA -0.300 nan 4.420 nan 0.000 0.218 90 P C 1.580 178.915 177.300 0.058 0.000 1.165 90 P CA 2.166 65.295 63.100 0.049 0.000 0.922 90 P CB 0.018 31.741 31.700 0.038 0.000 0.794 91 N N -0.554 118.175 118.700 0.049 0.000 2.132 91 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 91 N C 1.682 177.236 175.510 0.073 0.000 1.015 91 N CA 1.921 55.002 53.050 0.052 0.000 0.864 91 N CB -1.042 37.470 38.487 0.041 0.000 1.006 91 N HN 0.290 nan 8.380 nan 0.000 0.430 92 E N -0.616 119.630 120.200 0.078 0.000 2.216 92 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 92 E C 1.632 178.307 176.600 0.125 0.000 0.973 92 E CA 0.138 56.596 56.400 0.095 0.000 0.851 92 E CB 0.276 30.021 29.700 0.074 0.000 0.804 92 E HN 0.242 nan 8.360 nan 0.000 0.477 93 V N 1.849 121.833 119.914 0.117 0.000 2.270 93 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 93 V C 1.769 177.983 176.094 0.199 0.000 1.043 93 V CA 1.958 64.347 62.300 0.149 0.000 1.014 93 V CB -0.385 31.507 31.823 0.114 0.000 0.645 93 V HN 0.273 nan 8.190 nan 0.000 0.447 94 D N 0.339 120.831 120.400 0.154 0.000 2.182 94 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 94 D C 2.153 178.545 176.300 0.153 0.000 0.986 94 D CA 1.626 55.710 54.000 0.141 0.000 0.847 94 D CB -0.042 40.804 40.800 0.078 0.000 0.942 94 D HN 0.474 nan 8.370 nan 0.000 0.467 95 A N 0.941 123.862 122.820 0.169 0.000 1.930 95 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 95 A C 2.259 180.045 177.584 0.338 0.000 1.175 95 A CA 1.892 54.053 52.037 0.208 0.000 0.627 95 A CB -0.274 18.843 19.000 0.196 0.000 0.815 95 A HN 0.259 nan 8.150 nan 0.000 0.443 96 A N -1.970 121.062 122.820 0.354 0.000 1.862 96 A HA 0.406 4.726 4.320 -0.000 0.000 0.211 96 A C 0.730 178.669 177.584 0.591 0.000 1.220 96 A CA 0.627 52.920 52.037 0.426 0.000 0.616 96 A CB -0.179 19.004 19.000 0.304 0.000 0.878 96 A HN 0.504 nan 8.150 nan 0.000 0.453 97 F N 2.334 122.512 119.950 0.380 0.000 2.366 97 F HA 0.398 4.925 4.527 0.000 0.000 0.357 97 F C -2.522 173.510 175.800 0.387 0.000 1.107 97 F CA -2.883 55.389 58.000 0.453 0.000 1.208 97 F CB 1.452 40.575 39.000 0.205 0.000 1.464 97 F HN 0.045 nan 8.300 nan 0.000 0.501 98 P HA 0.083 nan 4.420 nan 0.000 0.275 98 P C 0.630 178.080 177.300 0.250 0.000 1.227 98 P CA -0.008 63.171 63.100 0.132 0.000 0.781 98 P CB 1.766 33.330 31.700 -0.227 0.000 0.906 99 L N 0.420 121.781 121.223 0.230 0.000 2.240 99 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 99 L C 1.393 178.434 176.870 0.285 0.000 1.106 99 L CA 1.238 56.247 54.840 0.281 0.000 0.793 99 L CB -0.104 42.075 42.059 0.199 0.000 0.927 99 L HN 0.384 nan 8.230 nan 0.000 0.446 100 E N -0.262 119.967 120.200 0.049 0.000 2.263 100 E HA 0.218 4.568 4.350 -0.000 0.000 0.264 100 E C -0.659 175.481 176.600 -0.767 0.000 0.923 100 E CA -0.881 55.444 56.400 -0.126 0.000 0.802 100 E CB 1.603 31.229 29.700 -0.124 0.000 1.228 100 E HN -0.042 nan 8.360 nan 0.000 0.417 101 R N 2.920 122.698 120.500 -1.202 0.000 2.549 101 R HA 0.008 4.347 4.340 -0.000 0.000 0.336 101 R C -1.910 173.647 176.300 -1.238 0.000 0.891 101 R CA -0.461 54.522 56.100 -1.861 0.000 1.102 101 R CB -0.012 29.677 30.300 -1.019 0.000 0.899 101 R HN 0.175 nan 8.270 nan 0.000 0.407 102 P HA 0.150 nan 4.420 nan 0.000 0.280 102 P C -1.212 175.531 177.300 -0.928 0.000 1.272 102 P CA -0.553 61.825 63.100 -1.205 0.000 0.819 102 P CB 0.871 31.413 31.700 -1.931 0.000 1.122 103 D N -0.699 119.360 120.400 -0.568 0.000 3.179 103 D HA 0.117 4.757 4.640 -0.000 0.000 0.267 103 D C -0.533 175.715 176.300 -0.086 0.000 1.348 103 D CA -0.564 53.252 54.000 -0.307 0.000 0.897 103 D CB -0.630 40.050 40.800 -0.200 0.000 1.062 103 D HN 0.141 nan 8.370 nan 0.000 0.494 104 W N 1.444 122.616 121.300 -0.214 0.000 2.308 104 W HA 0.207 4.867 4.660 -0.000 0.000 0.324 104 W C 0.666 177.118 176.519 -0.111 0.000 1.387 104 W CA -0.754 56.513 57.345 -0.130 0.000 1.250 104 W CB 0.157 29.555 29.460 -0.104 0.000 1.257 104 W HN 0.164 nan 8.180 nan 0.000 0.554 105 D N 4.230 124.703 120.400 0.123 0.000 2.428 105 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 105 D C 0.913 177.215 176.300 0.004 0.000 1.123 105 D CA -0.444 53.530 54.000 -0.043 0.000 0.869 105 D CB 0.548 41.316 40.800 -0.052 0.000 1.032 105 D HN 0.388 nan 8.370 nan 0.000 0.506 106 Y N 1.944 122.290 120.300 0.077 0.000 2.483 106 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 106 Y C 1.974 177.909 175.900 0.057 0.000 1.143 106 Y CA 1.164 59.310 58.100 0.076 0.000 1.289 106 Y CB -1.255 37.257 38.460 0.087 0.000 0.983 106 Y HN 0.281 nan 8.280 nan 0.000 0.556 107 T N -2.508 112.121 114.554 0.126 0.000 3.148 107 T HA 0.084 4.434 4.350 -0.000 0.000 0.253 107 T C 0.626 175.371 174.700 0.075 0.000 1.134 107 T CA 0.480 62.662 62.100 0.136 0.000 1.051 107 T CB -0.686 68.200 68.868 0.031 0.000 0.959 107 T HN 0.406 nan 8.240 nan 0.000 0.525 108 T N 0.107 114.697 114.554 0.059 0.000 2.908 108 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 108 T C 1.353 176.074 174.700 0.034 0.000 1.034 108 T CA 0.077 62.198 62.100 0.034 0.000 1.010 108 T CB 1.822 70.700 68.868 0.017 0.000 1.068 108 T HN 0.191 nan 8.240 nan 0.000 0.481 109 T N 0.910 115.473 114.554 0.014 0.000 2.904 109 T HA 0.030 4.380 4.350 -0.000 0.000 0.267 109 T C 1.385 176.063 174.700 -0.036 0.000 1.059 109 T CA 1.345 63.442 62.100 -0.004 0.000 1.137 109 T CB -0.385 68.478 68.868 -0.009 0.000 0.879 109 T HN 0.753 nan 8.240 nan 0.000 0.467 110 E N 0.621 120.801 120.200 -0.034 0.000 2.110 110 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 110 E C 2.396 178.954 176.600 -0.069 0.000 0.988 110 E CA 0.999 57.361 56.400 -0.063 0.000 0.804 110 E CB -0.514 29.177 29.700 -0.014 0.000 0.745 110 E HN 0.717 nan 8.360 nan 0.000 0.458 111 G N 1.102 109.898 108.800 -0.007 0.000 2.414 111 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 111 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 111 G C 1.527 176.419 174.900 -0.013 0.000 1.188 111 G CA 0.318 45.432 45.100 0.023 0.000 0.783 111 G HN 0.088 nan 8.290 nan 0.000 0.537 112 R N 0.269 120.779 120.500 0.018 0.000 2.091 112 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 112 R C 2.363 178.627 176.300 -0.060 0.000 1.136 112 R CA 1.268 57.379 56.100 0.019 0.000 0.959 112 R CB -0.297 30.023 30.300 0.034 0.000 0.856 112 R HN 0.242 nan 8.270 nan 0.000 0.437 113 N N -0.038 118.588 118.700 -0.124 0.000 2.223 113 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 113 N C 1.614 176.939 175.510 -0.308 0.000 1.016 113 N CA 1.070 54.005 53.050 -0.193 0.000 0.863 113 N CB -0.257 38.100 38.487 -0.217 0.000 0.983 113 N HN 0.352 nan 8.380 nan 0.000 0.429 114 H N 0.409 119.209 119.070 -0.450 0.000 2.357 114 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 114 H C 1.909 176.834 175.328 -0.671 0.000 1.082 114 H CA 0.518 56.065 56.048 -0.835 0.000 1.342 114 H CB -0.053 28.571 29.762 -1.897 0.000 1.389 114 H HN 0.073 nan 8.280 nan 0.000 0.511 115 L N 0.392 121.456 121.223 -0.265 0.000 1.989 115 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 115 L C 2.793 179.743 176.870 0.133 0.000 1.071 115 L CA 1.083 55.967 54.840 0.073 0.000 0.749 115 L CB -1.280 40.867 42.059 0.148 0.000 0.890 115 L HN 0.073 nan 8.230 nan 0.000 0.431 116 V N -0.054 119.887 119.914 0.046 0.000 2.250 116 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 116 V C 2.569 178.707 176.094 0.073 0.000 1.060 116 V CA 1.938 64.269 62.300 0.052 0.000 1.030 116 V CB -0.646 31.179 31.823 0.004 0.000 0.643 116 V HN 0.394 nan 8.190 nan 0.000 0.445 117 L N -0.747 120.500 121.223 0.039 0.000 2.046 117 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 117 L C 2.246 179.226 176.870 0.184 0.000 1.077 117 L CA 2.173 57.058 54.840 0.076 0.000 0.747 117 L CB -1.054 41.025 42.059 0.034 0.000 0.896 117 L HN 0.466 nan 8.230 nan 0.000 0.432 118 Y N 0.555 120.927 120.300 0.120 0.000 2.070 118 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 118 Y C 2.782 178.834 175.900 0.253 0.000 1.148 118 Y CA 2.288 60.529 58.100 0.236 0.000 1.125 118 Y CB -0.223 38.412 38.460 0.292 0.000 0.975 118 Y HN 0.151 nan 8.280 nan 0.000 0.492 119 R N -0.166 120.520 120.500 0.311 0.000 2.083 119 R HA -0.243 4.097 4.340 -0.000 0.000 0.237 119 R C 2.342 178.698 176.300 0.093 0.000 1.137 119 R CA 2.153 58.367 56.100 0.190 0.000 0.951 119 R CB -0.462 29.948 30.300 0.182 0.000 0.851 119 R HN 0.526 nan 8.270 nan 0.000 0.434 120 Q N 0.308 120.161 119.800 0.089 0.000 2.124 120 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 120 Q C 2.198 178.221 176.000 0.038 0.000 0.977 120 Q CA 1.189 57.024 55.803 0.054 0.000 0.850 120 Q CB -0.067 28.700 28.738 0.048 0.000 0.901 120 Q HN 0.344 nan 8.270 nan 0.000 0.429 121 L N 0.243 121.508 121.223 0.069 0.000 2.056 121 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 121 L C 2.299 179.131 176.870 -0.064 0.000 1.078 121 L CA 0.744 55.604 54.840 0.032 0.000 0.749 121 L CB -0.260 41.911 42.059 0.187 0.000 0.901 121 L HN 0.313 nan 8.230 nan 0.000 0.433 122 L N -0.581 120.672 121.223 0.050 0.000 2.017 122 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 122 L C 2.566 179.402 176.870 -0.056 0.000 1.073 122 L CA 1.255 56.101 54.840 0.009 0.000 0.745 122 L CB -0.099 41.992 42.059 0.052 0.000 0.894 122 L HN 0.208 nan 8.230 nan 0.000 0.432 123 L N 0.505 121.714 121.223 -0.023 0.000 1.997 123 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 123 L C 2.684 179.534 176.870 -0.033 0.000 1.074 123 L CA 2.265 57.092 54.840 -0.023 0.000 0.763 123 L CB -0.780 41.277 42.059 -0.004 0.000 0.890 123 L HN 0.331 nan 8.230 nan 0.000 0.434 124 A N -0.613 122.181 122.820 -0.043 0.000 1.903 124 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 124 A C 2.354 179.895 177.584 -0.071 0.000 1.191 124 A CA 2.038 54.044 52.037 -0.052 0.000 0.638 124 A CB -1.751 17.212 19.000 -0.060 0.000 0.823 124 A HN 0.588 nan 8.150 nan 0.000 0.451 125 G N -0.516 108.205 108.800 -0.131 0.000 2.422 125 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 125 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 125 G C 1.565 176.428 174.900 -0.061 0.000 1.146 125 G CA 1.027 46.040 45.100 -0.145 0.000 0.769 125 G HN 0.447 nan 8.290 nan 0.000 0.547 126 L N -0.228 120.964 121.223 -0.051 0.000 1.976 126 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 126 L C 3.199 180.166 176.870 0.161 0.000 1.071 126 L CA 1.540 56.399 54.840 0.032 0.000 0.746 126 L CB -0.661 41.392 42.059 -0.011 0.000 0.890 126 L HN 0.259 nan 8.230 nan 0.000 0.432 127 Q N -0.224 119.620 119.800 0.073 0.000 2.152 127 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 127 Q C 1.887 177.916 176.000 0.049 0.000 0.985 127 Q CA 1.679 57.516 55.803 0.057 0.000 0.863 127 Q CB -0.167 28.583 28.738 0.019 0.000 0.904 127 Q HN 0.496 nan 8.270 nan 0.000 0.422 128 N N -0.440 118.282 118.700 0.037 0.000 2.402 128 N HA 0.050 4.790 4.740 -0.000 0.000 0.174 128 N C 1.451 176.984 175.510 0.038 0.000 1.027 128 N CA 0.948 54.009 53.050 0.019 0.000 0.891 128 N CB -0.064 38.417 38.487 -0.009 0.000 1.016 128 N HN 0.189 nan 8.380 nan 0.000 0.439 129 A N 0.649 123.521 122.820 0.086 0.000 1.930 129 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 129 A C 2.224 179.892 177.584 0.140 0.000 1.175 129 A CA 1.750 53.869 52.037 0.137 0.000 0.627 129 A CB -1.008 18.111 19.000 0.198 0.000 0.815 129 A HN 0.315 nan 8.150 nan 0.000 0.443 130 G N -1.275 107.622 108.800 0.163 0.000 2.534 130 G HA2 0.047 4.007 3.960 -0.000 0.000 0.217 130 G HA3 0.047 4.007 3.960 -0.000 0.000 0.217 130 G C 1.579 176.418 174.900 -0.101 0.000 1.128 130 G CA 1.288 46.316 45.100 -0.120 0.000 0.784 130 G HN 0.765 nan 8.290 nan 0.000 0.542 131 R N 0.192 120.674 120.500 -0.031 0.000 2.200 131 R HA 0.326 4.666 4.340 -0.000 0.000 0.234 131 R C 1.826 178.100 176.300 -0.042 0.000 1.127 131 R CA 1.785 57.864 56.100 -0.034 0.000 0.989 131 R CB -1.346 28.944 30.300 -0.016 0.000 0.869 131 R HN 0.711 nan 8.270 nan 0.000 0.459 132 S N 0.000 115.674 115.700 -0.043 0.000 2.498 132 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 132 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 132 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517