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 1ic4_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.565 176.600 -0.058 0.000 0.988 1 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 1 K CB 0.000 32.347 32.500 -0.254 0.000 1.064 2 V N 4.552 124.438 119.914 -0.048 0.000 2.347 2 V HA 0.586 4.706 4.120 0.000 0.000 0.280 2 V C -0.854 175.255 176.094 0.025 0.000 1.021 2 V CA -0.304 62.036 62.300 0.066 0.000 0.847 2 V CB 0.283 32.174 31.823 0.113 0.000 0.990 2 V HN 0.630 nan 8.190 nan 0.000 0.444 3 F N 4.563 124.539 119.950 0.044 0.000 2.410 3 F HA 0.649 5.176 4.527 0.000 0.000 0.334 3 F C 1.485 177.182 175.800 -0.172 0.000 1.134 3 F CA 1.138 59.094 58.000 -0.074 0.000 1.227 3 F CB 1.048 39.953 39.000 -0.158 0.000 1.194 3 F HN 0.761 nan 8.300 nan 0.000 0.571 4 G N 1.626 110.441 108.800 0.026 0.000 2.562 4 G HA2 0.202 4.162 3.960 0.000 0.000 0.275 4 G HA3 0.202 4.162 3.960 0.000 0.000 0.275 4 G C 0.696 175.377 174.900 -0.365 0.000 1.196 4 G CA -0.561 44.480 45.100 -0.098 0.000 0.908 4 G HN 0.762 nan 8.290 nan 0.000 0.524 5 R N -0.491 119.779 120.500 -0.383 0.000 2.061 5 R HA -0.082 4.258 4.340 0.000 0.000 0.230 5 R C 2.506 178.702 176.300 -0.173 0.000 1.140 5 R CA 1.841 57.701 56.100 -0.399 0.000 0.940 5 R CB -0.733 29.572 30.300 0.010 0.000 0.839 5 R HN 0.537 nan 8.270 nan 0.000 0.429 6 c N 0.969 119.531 118.600 -0.062 0.000 2.413 6 c HA -0.079 4.491 4.570 0.000 0.000 0.276 6 c C 2.615 176.692 174.090 -0.022 0.000 1.248 6 c CA 1.085 57.402 56.329 -0.019 0.000 1.742 6 c CB -0.858 41.652 42.510 0.001 0.000 2.017 6 c HN 0.662 nan 8.230 nan 0.000 0.481 7 E N 0.311 120.504 120.200 -0.012 0.000 2.077 7 E HA -0.227 4.123 4.350 0.000 0.000 0.193 7 E C 2.054 178.682 176.600 0.047 0.000 0.989 7 E CA 1.052 57.492 56.400 0.067 0.000 0.800 7 E CB -0.189 29.590 29.700 0.132 0.000 0.746 7 E HN 0.477 nan 8.360 nan 0.000 0.452 8 L N 1.011 122.162 121.223 -0.120 0.000 2.046 8 L HA -0.091 4.249 4.340 0.000 0.000 0.208 8 L C 2.337 179.073 176.870 -0.222 0.000 1.077 8 L CA 2.116 56.718 54.840 -0.397 0.000 0.747 8 L CB -0.856 40.857 42.059 -0.577 0.000 0.896 8 L HN 0.197 nan 8.230 nan 0.000 0.432 9 A N -0.523 122.229 122.820 -0.114 0.000 1.892 9 A HA -0.224 4.096 4.320 0.000 0.000 0.218 9 A C 2.426 179.994 177.584 -0.028 0.000 1.188 9 A CA 2.264 54.280 52.037 -0.036 0.000 0.631 9 A CB -1.234 17.778 19.000 0.020 0.000 0.822 9 A HN 0.559 nan 8.150 nan 0.000 0.447 10 A N -0.631 122.179 122.820 -0.017 0.000 1.968 10 A HA 0.278 4.599 4.320 0.000 0.000 0.217 10 A C 2.465 180.053 177.584 0.005 0.000 1.169 10 A CA 1.781 53.819 52.037 0.002 0.000 0.638 10 A CB -0.888 18.121 19.000 0.014 0.000 0.812 10 A HN 1.027 nan 8.150 nan 0.000 0.446 11 A N -0.194 122.626 122.820 0.000 0.000 1.858 11 A HA -0.153 4.167 4.320 0.000 0.000 0.216 11 A C 2.246 179.871 177.584 0.068 0.000 1.190 11 A CA 1.869 53.937 52.037 0.051 0.000 0.617 11 A CB -0.586 18.413 19.000 -0.001 0.000 0.827 11 A HN 0.502 nan 8.150 nan 0.000 0.443 12 M N -0.852 118.703 119.600 -0.074 0.000 2.149 12 M HA -0.179 4.301 4.480 0.000 0.000 0.261 12 M C 2.249 178.509 176.300 -0.066 0.000 1.064 12 M CA 2.079 57.312 55.300 -0.113 0.000 1.102 12 M CB -0.276 32.224 32.600 -0.167 0.000 1.369 12 M HN 0.522 nan 8.290 nan 0.000 0.408 13 K N 0.469 120.848 120.400 -0.034 0.000 2.097 13 K HA -0.129 4.191 4.320 0.000 0.000 0.205 13 K C 1.959 178.538 176.600 -0.035 0.000 1.050 13 K CA 1.230 57.503 56.287 -0.023 0.000 0.938 13 K CB 0.056 32.555 32.500 -0.002 0.000 0.718 13 K HN 0.264 nan 8.250 nan 0.000 0.442 14 R N -0.511 119.967 120.500 -0.037 0.000 2.115 14 R HA -0.078 4.262 4.340 0.000 0.000 0.230 14 R C 1.529 177.704 176.300 -0.208 0.000 1.111 14 R CA 1.048 57.079 56.100 -0.115 0.000 0.976 14 R CB -0.287 29.918 30.300 -0.158 0.000 0.870 14 R HN 0.424 nan 8.270 nan 0.000 0.445 15 H N -0.324 118.674 119.070 -0.120 0.000 2.536 15 H HA 0.102 4.658 4.556 0.000 0.000 0.276 15 H C 0.862 176.072 175.328 -0.197 0.000 1.019 15 H CA 0.662 56.615 56.048 -0.158 0.000 1.159 15 H CB 0.483 30.128 29.762 -0.194 0.000 1.373 15 H HN 0.469 nan 8.280 nan 0.000 0.584 16 G N 1.394 110.143 108.800 -0.085 0.000 2.176 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 16 G C 0.904 175.724 174.900 -0.133 0.000 1.024 16 G CA 0.290 45.340 45.100 -0.083 0.000 0.755 16 G HN 0.438 nan 8.290 nan 0.000 0.507 17 L N -0.318 120.773 121.223 -0.220 0.000 2.567 17 L HA 0.218 4.559 4.340 0.000 0.000 0.225 17 L C 1.186 178.028 176.870 -0.047 0.000 1.119 17 L CA -0.188 54.434 54.840 -0.363 0.000 0.871 17 L CB 0.099 41.673 42.059 -0.809 0.000 1.036 17 L HN 0.182 nan 8.230 nan 0.000 0.459 18 D N 1.432 121.855 120.400 0.037 0.000 2.417 18 D HA -0.043 4.597 4.640 0.000 0.000 0.250 18 D C 0.295 176.694 176.300 0.166 0.000 1.166 18 D CA 0.384 54.458 54.000 0.123 0.000 0.881 18 D CB 0.230 41.077 40.800 0.080 0.000 1.164 18 D HN 0.125 nan 8.370 nan 0.000 0.467 19 N N 2.035 120.867 118.700 0.220 0.000 2.721 19 N HA -0.320 4.420 4.740 0.000 0.000 0.249 19 N C -0.966 174.665 175.510 0.201 0.000 1.072 19 N CA 0.324 53.487 53.050 0.188 0.000 0.710 19 N CB -1.358 37.193 38.487 0.107 0.000 0.993 19 N HN 0.420 nan 8.380 nan 0.000 0.547 20 Y N 1.298 121.700 120.300 0.169 0.000 2.365 20 Y HA 0.256 4.806 4.550 0.000 0.000 0.340 20 Y C 0.726 176.765 175.900 0.231 0.000 1.016 20 Y CA -0.614 57.569 58.100 0.138 0.000 1.196 20 Y CB 0.503 38.999 38.460 0.059 0.000 1.167 20 Y HN 0.058 nan 8.280 nan 0.000 0.509 21 R N 4.484 124.784 120.500 -0.334 0.000 3.405 21 R HA -0.218 4.122 4.340 0.000 0.000 0.258 21 R C 1.009 177.301 176.300 -0.013 0.000 1.030 21 R CA 0.999 56.987 56.100 -0.186 0.000 0.691 21 R CB -2.131 28.059 30.300 -0.185 0.000 1.093 21 R HN 1.426 nan 8.270 nan 0.000 0.448 22 G N -1.969 106.812 108.800 -0.033 0.000 2.179 22 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 22 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 22 G C -0.277 174.478 174.900 -0.241 0.000 0.977 22 G CA 0.450 45.463 45.100 -0.145 0.000 0.641 22 G HN 0.381 nan 8.290 nan 0.000 0.533 23 Y N 2.190 122.580 120.300 0.151 0.000 2.331 23 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 23 Y C 1.088 177.123 175.900 0.226 0.000 0.976 23 Y CA -0.306 57.879 58.100 0.142 0.000 1.137 23 Y CB 1.561 40.051 38.460 0.050 0.000 1.172 23 Y HN 0.324 nan 8.280 nan 0.000 0.478 24 S N 2.423 118.291 115.700 0.281 0.000 2.614 24 S HA 0.080 4.550 4.470 0.000 0.000 0.265 24 S C 1.128 175.922 174.600 0.323 0.000 1.303 24 S CA -0.793 57.558 58.200 0.252 0.000 1.000 24 S CB 0.912 64.215 63.200 0.172 0.000 0.935 24 S HN 0.703 nan 8.310 nan 0.000 0.551 25 L N 2.234 123.629 121.223 0.287 0.000 2.010 25 L HA -0.058 4.283 4.340 0.000 0.000 0.219 25 L C 2.497 179.536 176.870 0.282 0.000 1.077 25 L CA 2.560 57.576 54.840 0.294 0.000 0.773 25 L CB -1.774 40.394 42.059 0.182 0.000 0.892 25 L HN 1.008 nan 8.230 nan 0.000 0.436 26 G N -0.986 107.958 108.800 0.239 0.000 2.469 26 G HA2 -0.345 3.615 3.960 0.000 0.000 0.220 26 G HA3 -0.345 3.615 3.960 0.000 0.000 0.220 26 G C 1.508 176.526 174.900 0.197 0.000 1.136 26 G CA 0.874 46.131 45.100 0.262 0.000 0.759 26 G HN 0.501 nan 8.290 nan 0.000 0.562 27 N N 0.530 119.322 118.700 0.153 0.000 2.037 27 N HA -0.167 4.573 4.740 0.000 0.000 0.196 27 N C 1.991 177.364 175.510 -0.229 0.000 1.034 27 N CA 1.672 54.741 53.050 0.032 0.000 0.861 27 N CB -0.428 37.989 38.487 -0.116 0.000 1.039 27 N HN 0.621 nan 8.380 nan 0.000 0.427 28 W N 1.132 122.371 121.300 -0.101 0.000 2.363 28 W HA -0.048 4.612 4.660 -0.000 0.000 0.296 28 W C 2.389 178.786 176.519 -0.203 0.000 1.212 28 W CA 0.141 57.339 57.345 -0.245 0.000 1.260 28 W CB -0.761 28.556 29.460 -0.238 0.000 1.131 28 W HN -0.155 nan 8.180 nan 0.000 0.530 29 V N -0.577 119.380 119.914 0.071 0.000 2.379 29 V HA -0.301 3.819 4.120 0.000 0.000 0.245 29 V C 2.189 178.154 176.094 -0.215 0.000 1.044 29 V CA 1.658 63.971 62.300 0.022 0.000 1.036 29 V CB -1.262 30.641 31.823 0.134 0.000 0.664 29 V HN 0.413 nan 8.190 nan 0.000 0.453 30 c N 0.666 118.999 118.600 -0.445 0.000 2.432 30 c HA -0.132 4.438 4.570 0.000 0.000 0.277 30 c C 3.135 177.002 174.090 -0.371 0.000 1.249 30 c CA 0.978 56.784 56.329 -0.871 0.000 1.725 30 c CB -1.215 40.920 42.510 -0.625 0.000 2.028 30 c HN 0.581 nan 8.230 nan 0.000 0.477 31 A N 0.444 123.167 122.820 -0.161 0.000 1.892 31 A HA -0.002 4.318 4.320 0.000 0.000 0.218 31 A C 2.481 179.946 177.584 -0.198 0.000 1.188 31 A CA 2.594 54.549 52.037 -0.137 0.000 0.631 31 A CB -1.265 17.461 19.000 -0.457 0.000 0.822 31 A HN 0.916 nan 8.150 nan 0.000 0.447 32 A N -0.467 122.229 122.820 -0.207 0.000 1.969 32 A HA -0.095 4.225 4.320 0.000 0.000 0.218 32 A C 2.042 179.439 177.584 -0.310 0.000 1.169 32 A CA 2.283 54.234 52.037 -0.143 0.000 0.635 32 A CB -0.373 18.633 19.000 0.011 0.000 0.810 32 A HN 0.486 nan 8.150 nan 0.000 0.445 33 K N -0.295 119.736 120.400 -0.614 0.000 2.026 33 K HA -0.081 4.239 4.320 0.000 0.000 0.208 33 K C 1.347 177.383 176.600 -0.940 0.000 1.048 33 K CA 1.952 57.492 56.287 -1.245 0.000 0.929 33 K CB -0.666 30.936 32.500 -1.497 0.000 0.713 33 K HN 0.434 nan 8.250 nan 0.000 0.439 34 F N 0.796 120.525 119.950 -0.367 0.000 2.416 34 F HA 0.077 4.604 4.527 0.000 0.000 0.296 34 F C 2.164 177.886 175.800 -0.129 0.000 1.099 34 F CA 0.461 58.336 58.000 -0.209 0.000 1.427 34 F CB 0.115 39.021 39.000 -0.156 0.000 1.079 34 F HN 0.037 nan 8.300 nan 0.000 0.536 35 E N -0.200 120.007 120.200 0.012 0.000 2.112 35 E HA -0.092 4.258 4.350 0.000 0.000 0.190 35 E C 1.738 178.341 176.600 0.005 0.000 0.979 35 E CA 1.580 58.010 56.400 0.051 0.000 0.814 35 E CB -0.209 29.543 29.700 0.087 0.000 0.762 35 E HN 0.403 nan 8.360 nan 0.000 0.460 36 S N -1.346 114.313 115.700 -0.069 0.000 2.904 36 S HA 0.088 4.558 4.470 0.000 0.000 0.260 36 S C 0.238 174.780 174.600 -0.096 0.000 1.000 36 S CA 0.152 58.326 58.200 -0.042 0.000 1.274 36 S CB -0.302 62.908 63.200 0.016 0.000 1.196 36 S HN 0.161 nan 8.310 nan 0.000 0.678 37 N N 1.210 119.751 118.700 -0.265 0.000 2.727 37 N HA -0.219 4.521 4.740 0.000 0.000 0.249 37 N C -0.523 174.856 175.510 -0.220 0.000 1.048 37 N CA 0.864 53.669 53.050 -0.408 0.000 0.714 37 N CB -1.839 36.513 38.487 -0.226 0.000 0.959 37 N HN 0.555 nan 8.380 nan 0.000 0.544 38 F N -3.835 116.100 119.950 -0.026 0.000 3.034 38 F HA -0.280 4.247 4.527 0.000 0.000 0.286 38 F C 0.680 176.552 175.800 0.120 0.000 0.804 38 F CA 0.841 58.868 58.000 0.045 0.000 1.161 38 F CB -2.112 36.934 39.000 0.077 0.000 1.317 38 F HN 0.444 nan 8.300 nan 0.000 0.453 39 N N 0.867 119.694 118.700 0.211 0.000 2.437 39 N HA 0.275 5.015 4.740 0.000 0.000 0.259 39 N C 1.180 176.785 175.510 0.159 0.000 0.983 39 N CA 0.546 53.694 53.050 0.164 0.000 0.937 39 N CB 1.281 39.822 38.487 0.091 0.000 1.122 39 N HN 0.198 nan 8.380 nan 0.000 0.499 40 T N 0.763 115.427 114.554 0.184 0.000 2.881 40 T HA -0.116 4.234 4.350 0.000 0.000 0.270 40 T C 0.859 175.630 174.700 0.118 0.000 1.068 40 T CA 1.099 63.297 62.100 0.164 0.000 1.131 40 T CB 0.016 68.984 68.868 0.167 0.000 0.871 40 T HN 0.395 nan 8.240 nan 0.000 0.479 41 Q N 1.006 120.863 119.800 0.095 0.000 2.320 41 Q HA 0.524 4.864 4.340 0.000 0.000 0.201 41 Q C 0.762 176.810 176.000 0.079 0.000 0.910 41 Q CA 0.017 55.871 55.803 0.086 0.000 0.946 41 Q CB -0.180 28.596 28.738 0.063 0.000 1.062 41 Q HN 0.749 nan 8.270 nan 0.000 0.503 42 A N 1.734 124.597 122.820 0.072 0.000 2.511 42 A HA 0.374 4.694 4.320 0.000 0.000 0.242 42 A C 0.343 177.940 177.584 0.021 0.000 1.069 42 A CA 0.288 52.351 52.037 0.044 0.000 0.763 42 A CB 0.061 19.084 19.000 0.039 0.000 1.001 42 A HN 0.254 nan 8.150 nan 0.000 0.498 43 T N 0.017 114.552 114.554 -0.031 0.000 2.933 43 T HA 0.603 4.953 4.350 0.000 0.000 0.305 43 T C -0.877 173.747 174.700 -0.127 0.000 1.092 43 T CA -0.847 61.168 62.100 -0.142 0.000 1.008 43 T CB 1.453 70.214 68.868 -0.179 0.000 1.102 43 T HN 0.718 nan 8.240 nan 0.000 0.469 44 N N 0.601 119.201 118.700 -0.167 0.000 2.430 44 N HA 0.404 5.144 4.740 0.000 0.000 0.290 44 N C -0.868 174.575 175.510 -0.112 0.000 1.063 44 N CA -0.773 52.218 53.050 -0.098 0.000 0.883 44 N CB 1.953 40.414 38.487 -0.045 0.000 1.465 44 N HN 0.725 nan 8.380 nan 0.000 0.493 45 R N 2.944 123.398 120.500 -0.078 0.000 2.347 45 R HA 0.277 4.617 4.340 0.000 0.000 0.304 45 R C -0.530 175.749 176.300 -0.034 0.000 1.072 45 R CA -0.355 55.708 56.100 -0.062 0.000 0.980 45 R CB 0.187 30.463 30.300 -0.041 0.000 0.986 45 R HN 0.606 nan 8.270 nan 0.000 0.448 46 N N 1.447 120.131 118.700 -0.026 0.000 2.463 46 N HA 0.016 4.756 4.740 0.000 0.000 0.270 46 N C 0.898 176.405 175.510 -0.005 0.000 1.205 46 N CA 0.146 53.192 53.050 -0.006 0.000 0.974 46 N CB 1.584 40.075 38.487 0.008 0.000 1.197 46 N HN 0.714 nan 8.380 nan 0.000 0.504 47 T N -2.356 112.199 114.554 0.001 0.000 2.867 47 T HA -0.177 4.173 4.350 0.000 0.000 0.268 47 T C 1.011 175.709 174.700 -0.002 0.000 1.057 47 T CA 1.229 63.329 62.100 0.000 0.000 1.136 47 T CB -0.245 68.625 68.868 0.004 0.000 0.874 47 T HN 0.597 nan 8.240 nan 0.000 0.466 48 D N 1.411 121.811 120.400 -0.001 0.000 2.371 48 D HA 0.155 4.795 4.640 0.000 0.000 0.221 48 D C 1.696 177.984 176.300 -0.021 0.000 0.986 48 D CA 0.889 54.883 54.000 -0.009 0.000 0.899 48 D CB -0.870 39.926 40.800 -0.007 0.000 0.902 48 D HN 0.712 nan 8.370 nan 0.000 0.530 49 G N -0.414 108.376 108.800 -0.017 0.000 2.184 49 G HA2 -0.211 3.749 3.960 0.000 0.000 0.206 49 G HA3 -0.211 3.749 3.960 0.000 0.000 0.206 49 G C 0.274 175.163 174.900 -0.017 0.000 0.995 49 G CA 0.275 45.363 45.100 -0.020 0.000 0.651 49 G HN 0.846 nan 8.290 nan 0.000 0.511 50 S N -0.389 115.302 115.700 -0.014 0.000 2.651 50 S HA 0.846 5.316 4.470 0.000 0.000 0.291 50 S C -0.177 174.423 174.600 0.000 0.000 1.141 50 S CA 0.326 58.528 58.200 0.003 0.000 1.027 50 S CB 2.534 65.733 63.200 -0.000 0.000 1.043 50 S HN 0.537 nan 8.310 nan 0.000 0.530 51 T N 1.598 116.161 114.554 0.015 0.000 2.887 51 T HA 0.500 4.850 4.350 0.000 0.000 0.288 51 T C -1.520 173.081 174.700 -0.166 0.000 1.021 51 T CA -0.649 61.361 62.100 -0.148 0.000 1.000 51 T CB 1.307 69.987 68.868 -0.314 0.000 1.034 51 T HN 0.629 nan 8.240 nan 0.000 0.467 52 D N 1.708 121.957 120.400 -0.251 0.000 2.303 52 D HA 0.372 5.012 4.640 0.000 0.000 0.236 52 D C -0.921 175.269 176.300 -0.184 0.000 1.068 52 D CA -0.063 53.894 54.000 -0.072 0.000 0.830 52 D CB 0.997 41.807 40.800 0.018 0.000 1.109 52 D HN 0.430 nan 8.370 nan 0.000 0.496 53 Y N 0.578 120.937 120.300 0.098 0.000 2.446 53 Y HA 0.515 5.065 4.550 0.000 0.000 0.338 53 Y C 1.346 177.299 175.900 0.089 0.000 1.055 53 Y CA -0.411 57.739 58.100 0.084 0.000 1.101 53 Y CB 1.991 40.496 38.460 0.074 0.000 1.221 53 Y HN 0.595 nan 8.280 nan 0.000 0.460 54 G N 1.722 110.659 108.800 0.229 0.000 2.698 54 G HA2 -0.327 3.633 3.960 0.000 0.000 0.233 54 G HA3 -0.327 3.633 3.960 0.000 0.000 0.233 54 G C 0.558 175.534 174.900 0.128 0.000 1.352 54 G CA 0.046 45.245 45.100 0.165 0.000 0.879 54 G HN 0.890 nan 8.290 nan 0.000 0.567 55 I N -0.318 120.318 120.570 0.108 0.000 2.530 55 I HA 0.041 4.211 4.170 0.000 0.000 0.257 55 I C 1.849 177.999 176.117 0.055 0.000 1.179 55 I CA 1.466 62.815 61.300 0.081 0.000 1.440 55 I CB -0.147 37.895 38.000 0.071 0.000 1.087 55 I HN 0.368 nan 8.210 nan 0.000 0.440 56 L N 0.355 121.637 121.223 0.097 0.000 3.014 56 L HA 0.214 4.554 4.340 0.000 0.000 0.263 56 L C -0.032 177.055 176.870 0.362 0.000 1.207 56 L CA -0.237 54.694 54.840 0.150 0.000 1.017 56 L CB 0.259 42.398 42.059 0.134 0.000 1.360 56 L HN 0.148 nan 8.230 nan 0.000 0.560 57 Q N 1.345 121.287 119.800 0.238 0.000 2.437 57 Q HA -0.181 4.159 4.340 0.000 0.000 0.354 57 Q C -0.220 175.929 176.000 0.248 0.000 1.402 57 Q CA 1.008 56.944 55.803 0.222 0.000 1.020 57 Q CB -1.491 27.369 28.738 0.202 0.000 1.220 57 Q HN 0.496 nan 8.270 nan 0.000 0.368 58 I N 1.231 121.956 120.570 0.258 0.000 2.471 58 I HA 0.019 4.190 4.170 0.000 0.000 0.286 58 I C 1.048 177.363 176.117 0.330 0.000 1.079 58 I CA -0.137 61.305 61.300 0.236 0.000 1.398 58 I CB 0.544 38.667 38.000 0.205 0.000 1.403 58 I HN 0.177 nan 8.210 nan 0.000 0.530 59 N N 3.372 122.298 118.700 0.377 0.000 2.488 59 N HA 0.028 4.768 4.740 0.000 0.000 0.274 59 N C 1.116 176.833 175.510 0.345 0.000 1.111 59 N CA -0.102 53.166 53.050 0.362 0.000 0.974 59 N CB 0.977 39.677 38.487 0.355 0.000 1.089 59 N HN 0.601 nan 8.380 nan 0.000 0.465 60 S N 3.059 118.922 115.700 0.271 0.000 2.515 60 S HA -0.104 4.366 4.470 0.000 0.000 0.231 60 S C 1.762 176.361 174.600 -0.001 0.000 0.987 60 S CA 0.405 58.712 58.200 0.178 0.000 0.936 60 S CB -0.110 63.252 63.200 0.270 0.000 0.766 60 S HN 0.699 nan 8.310 nan 0.000 0.528 61 R N -0.307 120.138 120.500 -0.092 0.000 2.075 61 R HA 0.077 4.417 4.340 0.000 0.000 0.226 61 R C 1.406 177.328 176.300 -0.630 0.000 1.114 61 R CA 1.535 57.396 56.100 -0.398 0.000 0.972 61 R CB -0.126 29.848 30.300 -0.543 0.000 0.869 61 R HN 0.598 nan 8.270 nan 0.000 0.437 62 W N -2.302 118.811 121.300 -0.312 0.000 2.777 62 W HA 0.197 4.857 4.660 0.000 0.000 0.260 62 W C 1.235 177.306 176.519 -0.745 0.000 1.194 62 W CA -0.596 56.336 57.345 -0.688 0.000 1.447 62 W CB 0.009 28.714 29.460 -1.258 0.000 1.009 62 W HN 0.045 nan 8.180 nan 0.000 0.613 63 W N -0.547 120.874 121.300 0.203 0.000 2.777 63 W HA 0.209 4.869 4.660 0.000 0.000 0.260 63 W C 0.854 177.410 176.519 0.063 0.000 1.194 63 W CA 0.105 57.522 57.345 0.121 0.000 1.447 63 W CB -0.424 29.091 29.460 0.091 0.000 1.009 63 W HN -0.340 nan 8.180 nan 0.000 0.613 64 c N -0.141 118.595 118.600 0.228 0.000 2.848 64 c HA 0.675 5.245 4.570 0.000 0.000 0.317 64 c C -0.467 173.636 174.090 0.023 0.000 1.260 64 c CA -1.190 55.198 56.329 0.098 0.000 1.656 64 c CB 1.098 43.636 42.510 0.047 0.000 2.174 64 c HN 0.182 nan 8.230 nan 0.000 0.479 65 N N 1.010 119.694 118.700 -0.027 0.000 2.417 65 N HA 0.373 5.113 4.740 0.000 0.000 0.274 65 N C -0.077 175.386 175.510 -0.079 0.000 0.987 65 N CA -0.214 52.809 53.050 -0.044 0.000 0.912 65 N CB 1.144 39.610 38.487 -0.036 0.000 1.177 65 N HN 0.874 nan 8.380 nan 0.000 0.490 66 D N 2.025 122.392 120.400 -0.056 0.000 2.433 66 D HA 0.175 4.815 4.640 0.000 0.000 0.211 66 D C 0.943 177.236 176.300 -0.011 0.000 1.114 66 D CA 0.129 54.096 54.000 -0.055 0.000 0.837 66 D CB -0.427 40.394 40.800 0.035 0.000 0.984 66 D HN 0.668 nan 8.370 nan 0.000 0.505 67 G N 1.355 110.145 108.800 -0.017 0.000 2.198 67 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 67 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 67 G C 0.685 175.581 174.900 -0.005 0.000 1.025 67 G CA 0.391 45.482 45.100 -0.015 0.000 0.769 67 G HN 0.492 nan 8.290 nan 0.000 0.507 68 R N -1.217 119.284 120.500 0.003 0.000 2.496 68 R HA 0.174 4.514 4.340 0.000 0.000 0.369 68 R C -0.259 176.037 176.300 -0.006 0.000 0.896 68 R CA 0.127 56.230 56.100 0.006 0.000 1.147 68 R CB 0.819 31.136 30.300 0.028 0.000 1.697 68 R HN 0.249 nan 8.270 nan 0.000 0.518 69 T N 1.900 116.440 114.554 -0.023 0.000 2.786 69 T HA 0.254 4.604 4.350 0.000 0.000 0.283 69 T C -2.003 172.645 174.700 -0.087 0.000 0.992 69 T CA -1.478 60.592 62.100 -0.050 0.000 0.954 69 T CB 2.380 71.218 68.868 -0.050 0.000 0.934 69 T HN -0.195 nan 8.240 nan 0.000 0.440 70 P HA -0.048 nan 4.420 nan 0.000 0.202 70 P C 1.325 178.537 177.300 -0.147 0.000 1.121 70 P CA 0.764 63.802 63.100 -0.104 0.000 0.939 70 P CB -0.143 31.504 31.700 -0.089 0.000 0.761 71 G N -0.183 108.493 108.800 -0.206 0.000 3.471 71 G HA2 0.098 4.058 3.960 0.000 0.000 0.254 71 G HA3 0.098 4.058 3.960 0.000 0.000 0.254 71 G C 0.126 174.816 174.900 -0.350 0.000 1.199 71 G CA -0.101 44.843 45.100 -0.260 0.000 1.683 71 G HN 0.269 nan 8.290 nan 0.000 0.625 72 S N 0.020 115.564 115.700 -0.260 0.000 2.515 72 S HA 0.114 4.584 4.470 0.000 0.000 0.285 72 S C 1.596 176.061 174.600 -0.225 0.000 1.265 72 S CA -0.294 57.754 58.200 -0.254 0.000 1.079 72 S CB 0.321 63.433 63.200 -0.148 0.000 0.877 72 S HN 0.580 nan 8.310 nan 0.000 0.493 73 R N 3.704 124.048 120.500 -0.260 0.000 2.308 73 R HA 0.158 4.498 4.340 0.000 0.000 0.202 73 R C 0.484 176.736 176.300 -0.079 0.000 0.898 73 R CA 0.095 56.105 56.100 -0.150 0.000 1.046 73 R CB -0.583 29.657 30.300 -0.101 0.000 1.026 73 R HN 0.913 nan 8.270 nan 0.000 0.512 74 N N 1.744 120.401 118.700 -0.073 0.000 2.669 74 N HA -0.178 4.562 4.740 0.000 0.000 0.266 74 N C 0.402 175.936 175.510 0.040 0.000 1.024 74 N CA -0.336 52.713 53.050 -0.003 0.000 0.766 74 N CB -0.462 38.021 38.487 -0.007 0.000 0.898 74 N HN 0.259 nan 8.380 nan 0.000 0.548 75 L N -0.763 120.490 121.223 0.050 0.000 2.362 75 L HA -0.100 4.240 4.340 0.000 0.000 0.219 75 L C 1.637 178.652 176.870 0.242 0.000 1.134 75 L CA 0.775 55.688 54.840 0.121 0.000 0.807 75 L CB 0.016 42.084 42.059 0.015 0.000 0.927 75 L HN 0.553 nan 8.230 nan 0.000 0.447 76 c N 0.378 119.138 118.600 0.267 0.000 2.688 76 c HA 0.170 4.740 4.570 0.000 0.000 0.297 76 c C 0.700 174.858 174.090 0.114 0.000 1.308 76 c CA -0.974 55.477 56.329 0.203 0.000 1.726 76 c CB -1.667 40.968 42.510 0.209 0.000 1.982 76 c HN 0.565 nan 8.230 nan 0.000 0.604 77 N N 1.536 120.290 118.700 0.089 0.000 2.678 77 N HA -0.219 4.521 4.740 0.000 0.000 0.268 77 N C -0.610 174.922 175.510 0.038 0.000 1.010 77 N CA 0.965 54.045 53.050 0.050 0.000 0.784 77 N CB -0.766 37.746 38.487 0.041 0.000 0.905 77 N HN 0.684 nan 8.380 nan 0.000 0.552 78 I N -0.364 120.226 120.570 0.035 0.000 2.743 78 I HA 0.279 4.449 4.170 0.000 0.000 0.292 78 I C -2.458 173.651 176.117 -0.013 0.000 1.343 78 I CA -1.873 59.435 61.300 0.013 0.000 1.038 78 I CB 2.803 40.817 38.000 0.023 0.000 1.311 78 I HN -0.181 nan 8.210 nan 0.000 0.426 79 P HA 0.094 nan 4.420 nan 0.000 0.268 79 P C 0.666 177.885 177.300 -0.135 0.000 1.204 79 P CA -0.028 63.028 63.100 -0.075 0.000 0.768 79 P CB 0.877 32.541 31.700 -0.061 0.000 0.842 80 c N 1.974 120.422 118.600 -0.254 0.000 2.403 80 c HA -0.152 4.418 4.570 0.000 0.000 0.279 80 c C 3.002 176.809 174.090 -0.471 0.000 1.269 80 c CA 1.859 57.879 56.329 -0.516 0.000 1.774 80 c CB -1.912 39.902 42.510 -1.161 0.000 1.993 80 c HN 0.739 nan 8.230 nan 0.000 0.496 81 S N 1.897 117.413 115.700 -0.308 0.000 2.400 81 S HA -0.153 4.317 4.470 0.000 0.000 0.232 81 S C 1.885 176.443 174.600 -0.070 0.000 1.025 81 S CA 1.488 59.603 58.200 -0.141 0.000 0.993 81 S CB -0.495 62.657 63.200 -0.079 0.000 0.808 81 S HN 0.660 nan 8.310 nan 0.000 0.478 82 A N 1.486 124.263 122.820 -0.072 0.000 2.067 82 A HA 0.266 4.586 4.320 0.000 0.000 0.219 82 A C 2.128 179.704 177.584 -0.014 0.000 1.158 82 A CA 1.039 53.057 52.037 -0.032 0.000 0.661 82 A CB -0.642 18.343 19.000 -0.026 0.000 0.801 82 A HN 0.612 nan 8.150 nan 0.000 0.452 83 L N -1.058 120.156 121.223 -0.016 0.000 2.591 83 L HA 0.106 4.447 4.340 0.000 0.000 0.228 83 L C 0.431 177.344 176.870 0.071 0.000 1.133 83 L CA -0.192 54.668 54.840 0.034 0.000 0.880 83 L CB -0.071 42.027 42.059 0.065 0.000 1.033 83 L HN 0.162 nan 8.230 nan 0.000 0.450 84 L N 0.024 121.288 121.223 0.068 0.000 2.968 84 L HA 0.213 4.553 4.340 0.000 0.000 0.235 84 L C 0.648 177.558 176.870 0.066 0.000 1.323 84 L CA 0.368 55.266 54.840 0.096 0.000 1.159 84 L CB -0.600 41.531 42.059 0.119 0.000 1.523 84 L HN 0.025 nan 8.230 nan 0.000 0.468 85 S N -2.146 113.588 115.700 0.056 0.000 2.621 85 S HA 0.416 4.886 4.470 0.000 0.000 0.302 85 S C 1.265 175.900 174.600 0.058 0.000 1.093 85 S CA -0.371 57.856 58.200 0.044 0.000 1.017 85 S CB 1.540 64.759 63.200 0.030 0.000 1.077 85 S HN 0.223 nan 8.310 nan 0.000 0.517 86 S N 1.501 117.226 115.700 0.042 0.000 2.428 86 S HA -0.005 4.465 4.470 0.000 0.000 0.230 86 S C 0.431 175.089 174.600 0.096 0.000 1.014 86 S CA 0.505 58.732 58.200 0.045 0.000 0.957 86 S CB -0.356 62.829 63.200 -0.024 0.000 0.784 86 S HN 0.827 nan 8.310 nan 0.000 0.499 87 D N 1.823 122.263 120.400 0.067 0.000 2.383 87 D HA 0.048 4.688 4.640 0.000 0.000 0.252 87 D C 1.131 177.446 176.300 0.025 0.000 1.166 87 D CA -0.232 53.810 54.000 0.069 0.000 0.879 87 D CB 0.459 41.291 40.800 0.053 0.000 1.164 87 D HN 0.340 nan 8.370 nan 0.000 0.462 88 I N 0.635 121.167 120.570 -0.064 0.000 3.428 88 I HA -0.048 4.122 4.170 0.000 0.000 0.286 88 I C 1.387 177.329 176.117 -0.291 0.000 1.287 88 I CA -0.191 60.986 61.300 -0.206 0.000 1.396 88 I CB -0.349 37.432 38.000 -0.366 0.000 1.062 88 I HN 0.139 nan 8.210 nan 0.000 0.471 89 T N 2.364 116.791 114.554 -0.212 0.000 2.592 89 T HA -0.303 4.047 4.350 0.000 0.000 0.267 89 T C 2.151 176.805 174.700 -0.076 0.000 1.060 89 T CA 2.525 64.571 62.100 -0.089 0.000 1.167 89 T CB -0.446 68.462 68.868 0.065 0.000 0.863 89 T HN 0.636 nan 8.240 nan 0.000 0.431 90 A N 0.898 123.691 122.820 -0.045 0.000 1.933 90 A HA -0.077 4.243 4.320 0.000 0.000 0.218 90 A C 2.637 180.193 177.584 -0.046 0.000 1.175 90 A CA 1.973 53.991 52.037 -0.031 0.000 0.628 90 A CB -0.822 18.172 19.000 -0.011 0.000 0.814 90 A HN 0.438 nan 8.150 nan 0.000 0.444 91 S N -0.583 115.080 115.700 -0.062 0.000 2.356 91 S HA -0.121 4.349 4.470 0.000 0.000 0.223 91 S C 1.921 176.455 174.600 -0.110 0.000 1.032 91 S CA 1.416 59.585 58.200 -0.052 0.000 1.005 91 S CB -0.397 62.776 63.200 -0.045 0.000 0.867 91 S HN 0.348 nan 8.310 nan 0.000 0.449 92 V N 2.961 122.754 119.914 -0.202 0.000 2.343 92 V HA -0.175 3.945 4.120 0.000 0.000 0.247 92 V C 2.093 178.036 176.094 -0.251 0.000 1.051 92 V CA 1.595 63.718 62.300 -0.295 0.000 1.036 92 V CB -0.825 30.787 31.823 -0.352 0.000 0.654 92 V HN 0.413 nan 8.190 nan 0.000 0.451 93 N N -0.592 118.013 118.700 -0.158 0.000 2.104 93 N HA -0.193 4.547 4.740 0.000 0.000 0.190 93 N C 1.832 177.283 175.510 -0.098 0.000 1.024 93 N CA 1.826 54.806 53.050 -0.117 0.000 0.853 93 N CB -0.916 37.538 38.487 -0.054 0.000 1.008 93 N HN 0.554 nan 8.380 nan 0.000 0.424 94 c N 0.712 119.270 118.600 -0.070 0.000 2.466 94 c HA 0.203 4.774 4.570 0.000 0.000 0.278 94 c C 2.745 176.763 174.090 -0.120 0.000 1.288 94 c CA 0.818 57.115 56.329 -0.053 0.000 1.722 94 c CB -1.215 41.293 42.510 -0.003 0.000 2.017 94 c HN 0.468 nan 8.230 nan 0.000 0.488 95 A N 0.260 123.039 122.820 -0.069 0.000 1.908 95 A HA -0.205 4.116 4.320 0.000 0.000 0.218 95 A C 2.187 179.770 177.584 -0.002 0.000 1.181 95 A CA 1.901 53.993 52.037 0.092 0.000 0.627 95 A CB -0.607 18.456 19.000 0.105 0.000 0.818 95 A HN 0.735 nan 8.150 nan 0.000 0.445 96 K N -0.524 119.736 120.400 -0.233 0.000 2.147 96 K HA -0.151 4.169 4.320 0.000 0.000 0.205 96 K C 2.179 178.789 176.600 0.016 0.000 1.049 96 K CA 1.627 57.729 56.287 -0.309 0.000 0.936 96 K CB -0.084 32.030 32.500 -0.644 0.000 0.722 96 K HN 0.548 nan 8.250 nan 0.000 0.446 97 K N 1.092 121.478 120.400 -0.024 0.000 2.044 97 K HA -0.055 4.265 4.320 0.000 0.000 0.204 97 K C 1.981 178.538 176.600 -0.073 0.000 1.049 97 K CA 0.920 57.217 56.287 0.016 0.000 0.945 97 K CB 0.006 32.532 32.500 0.042 0.000 0.724 97 K HN 0.004 nan 8.250 nan 0.000 0.440 98 I N 0.862 121.218 120.570 -0.358 0.000 2.151 98 I HA -0.272 3.898 4.170 0.000 0.000 0.243 98 I C 2.275 178.252 176.117 -0.234 0.000 1.080 98 I CA 1.084 61.982 61.300 -0.671 0.000 1.339 98 I CB -0.178 37.161 38.000 -1.102 0.000 1.039 98 I HN 0.079 nan 8.210 nan 0.000 0.409 99 V N -0.454 119.480 119.914 0.034 0.000 3.217 99 V HA -0.118 4.002 4.120 0.000 0.000 0.264 99 V C 2.052 178.259 176.094 0.188 0.000 1.135 99 V CA 1.569 63.968 62.300 0.166 0.000 1.142 99 V CB -0.021 32.036 31.823 0.390 0.000 0.754 99 V HN 0.337 nan 8.190 nan 0.000 0.484 100 S N -0.168 115.634 115.700 0.169 0.000 2.603 100 S HA 0.017 4.487 4.470 0.000 0.000 0.220 100 S C 0.598 175.253 174.600 0.092 0.000 0.967 100 S CA 0.289 58.574 58.200 0.142 0.000 0.920 100 S CB -0.266 63.026 63.200 0.152 0.000 0.773 100 S HN 0.858 nan 8.310 nan 0.000 0.529 101 D N -0.137 120.308 120.400 0.075 0.000 2.312 101 D HA 0.416 5.056 4.640 0.000 0.000 0.248 101 D C 1.479 177.810 176.300 0.051 0.000 1.086 101 D CA 0.012 54.045 54.000 0.056 0.000 0.948 101 D CB 0.796 41.627 40.800 0.050 0.000 1.162 101 D HN 0.011 nan 8.370 nan 0.000 0.446 102 G N 1.636 110.459 108.800 0.038 0.000 2.501 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 102 G C 1.146 176.073 174.900 0.045 0.000 1.114 102 G CA 0.332 45.456 45.100 0.040 0.000 0.757 102 G HN 0.521 nan 8.290 nan 0.000 0.559 103 N N 0.983 119.698 118.700 0.025 0.000 2.457 103 N HA 0.063 4.803 4.740 0.000 0.000 0.180 103 N C 1.873 177.405 175.510 0.037 0.000 1.050 103 N CA 0.929 53.993 53.050 0.023 0.000 0.906 103 N CB -0.013 38.461 38.487 -0.021 0.000 0.968 103 N HN 0.433 nan 8.380 nan 0.000 0.445 104 G N 1.797 110.622 108.800 0.041 0.000 2.583 104 G HA2 -0.369 3.591 3.960 0.000 0.000 0.292 104 G HA3 -0.369 3.591 3.960 0.000 0.000 0.292 104 G C 0.857 175.655 174.900 -0.170 0.000 1.203 104 G CA 0.500 45.631 45.100 0.051 0.000 0.987 104 G HN 0.233 nan 8.290 nan 0.000 0.554 105 M N 1.707 120.993 119.600 -0.522 0.000 2.557 105 M HA -0.001 4.479 4.480 0.000 0.000 0.259 105 M C 2.189 178.250 176.300 -0.397 0.000 1.086 105 M CA 0.974 55.742 55.300 -0.888 0.000 1.096 105 M CB -0.470 30.649 32.600 -2.468 0.000 1.424 105 M HN 0.510 nan 8.290 nan 0.000 0.488 106 N N 1.208 119.878 118.700 -0.051 0.000 2.348 106 N HA -0.117 4.623 4.740 0.000 0.000 0.185 106 N C 1.702 177.245 175.510 0.056 0.000 1.019 106 N CA 1.306 54.464 53.050 0.180 0.000 0.880 106 N CB -0.182 38.418 38.487 0.189 0.000 0.965 106 N HN 0.350 nan 8.380 nan 0.000 0.437 107 A N 1.162 123.912 122.820 -0.117 0.000 1.997 107 A HA -0.155 4.165 4.320 0.000 0.000 0.221 107 A C 0.779 178.203 177.584 -0.266 0.000 1.172 107 A CA 0.814 52.682 52.037 -0.282 0.000 0.645 107 A CB -0.440 18.168 19.000 -0.654 0.000 0.813 107 A HN 0.341 nan 8.150 nan 0.000 0.454 108 W N 0.212 121.472 121.300 -0.066 0.000 2.416 108 W HA 0.361 5.021 4.660 0.000 0.000 0.318 108 W C 0.781 177.361 176.519 0.103 0.000 1.150 108 W CA -0.761 56.582 57.345 -0.003 0.000 1.392 108 W CB 0.762 30.171 29.460 -0.085 0.000 1.311 108 W HN 0.014 nan 8.180 nan 0.000 0.436 109 V N 3.994 124.054 119.914 0.242 0.000 2.343 109 V HA -0.322 3.798 4.120 0.000 0.000 0.247 109 V C 2.281 178.472 176.094 0.162 0.000 1.051 109 V CA 2.619 65.024 62.300 0.175 0.000 1.036 109 V CB -0.849 31.039 31.823 0.107 0.000 0.654 109 V HN 0.689 nan 8.190 nan 0.000 0.451 110 A N -1.031 121.896 122.820 0.179 0.000 1.933 110 A HA -0.278 4.042 4.320 0.000 0.000 0.218 110 A C 1.965 179.606 177.584 0.095 0.000 1.175 110 A CA 1.871 53.978 52.037 0.117 0.000 0.628 110 A CB -0.877 18.218 19.000 0.160 0.000 0.814 110 A HN 0.777 nan 8.150 nan 0.000 0.444 111 W N 0.551 121.849 121.300 -0.002 0.000 2.381 111 W HA -0.166 4.494 4.660 -0.000 0.000 0.301 111 W C 2.327 178.811 176.519 -0.059 0.000 1.205 111 W CA 1.856 59.159 57.345 -0.070 0.000 1.285 111 W CB -0.146 29.226 29.460 -0.146 0.000 1.133 111 W HN 0.275 nan 8.180 nan 0.000 0.521 112 R N 0.343 120.992 120.500 0.249 0.000 2.081 112 R HA -0.174 4.166 4.340 0.000 0.000 0.235 112 R C 1.649 177.834 176.300 -0.192 0.000 1.131 112 R CA 2.259 58.364 56.100 0.009 0.000 0.960 112 R CB -0.656 29.752 30.300 0.181 0.000 0.856 112 R HN 0.328 nan 8.270 nan 0.000 0.436 113 N N -1.105 117.518 118.700 -0.129 0.000 2.422 113 N HA 0.007 4.747 4.740 0.000 0.000 0.181 113 N C 0.902 176.246 175.510 -0.276 0.000 1.080 113 N CA 0.334 53.281 53.050 -0.173 0.000 0.893 113 N CB 0.432 38.846 38.487 -0.121 0.000 0.973 113 N HN 0.034 nan 8.380 nan 0.000 0.456 114 R N -1.569 118.708 120.500 -0.372 0.000 2.521 114 R HA 0.334 4.674 4.340 0.000 0.000 0.289 114 R C 0.561 176.600 176.300 -0.434 0.000 0.936 114 R CA 0.149 55.933 56.100 -0.527 0.000 1.089 114 R CB 0.264 29.968 30.300 -0.994 0.000 1.348 114 R HN 0.155 nan 8.270 nan 0.000 0.536 115 c N -0.201 118.098 118.600 -0.503 0.000 2.553 115 c HA 0.249 4.819 4.570 0.000 0.000 0.447 115 c C 0.732 174.411 174.090 -0.684 0.000 1.351 115 c CA -0.474 55.535 56.329 -0.533 0.000 2.354 115 c CB 0.103 42.248 42.510 -0.608 0.000 2.905 115 c HN 0.254 nan 8.230 nan 0.000 0.554 116 K N 1.267 121.001 120.400 -1.111 0.000 2.412 116 K HA 0.362 4.682 4.320 0.000 0.000 0.284 116 K C 0.924 177.298 176.600 -0.377 0.000 1.046 116 K CA 1.207 56.986 56.287 -0.847 0.000 0.999 116 K CB -0.172 31.681 32.500 -1.077 0.000 0.941 116 K HN 0.642 nan 8.250 nan 0.000 0.474 117 G N 2.455 111.134 108.800 -0.201 0.000 2.157 117 G HA2 -0.210 3.750 3.960 0.000 0.000 0.239 117 G HA3 -0.210 3.750 3.960 0.000 0.000 0.239 117 G C 0.137 174.989 174.900 -0.080 0.000 0.982 117 G CA 0.241 45.273 45.100 -0.113 0.000 0.650 117 G HN 0.676 nan 8.290 nan 0.000 0.527 118 T N 0.042 114.551 114.554 -0.075 0.000 2.950 118 T HA 0.492 4.843 4.350 0.000 0.000 0.288 118 T C -0.499 174.221 174.700 0.033 0.000 1.035 118 T CA 0.038 62.129 62.100 -0.015 0.000 1.028 118 T CB 1.507 70.373 68.868 -0.004 0.000 1.109 118 T HN 0.156 nan 8.240 nan 0.000 0.514 119 D N 2.186 122.617 120.400 0.051 0.000 2.455 119 D HA 0.056 4.696 4.640 0.000 0.000 0.234 119 D C 1.556 177.937 176.300 0.135 0.000 1.224 119 D CA -0.401 53.637 54.000 0.064 0.000 0.999 119 D CB -0.151 40.666 40.800 0.028 0.000 1.072 119 D HN 0.315 nan 8.370 nan 0.000 0.514 120 V N 1.556 121.579 119.914 0.183 0.000 2.913 120 V HA -0.133 3.987 4.120 0.000 0.000 0.260 120 V C 1.827 178.122 176.094 0.336 0.000 1.098 120 V CA 1.012 63.508 62.300 0.326 0.000 1.121 120 V CB -0.600 31.377 31.823 0.256 0.000 0.714 120 V HN 0.269 nan 8.190 nan 0.000 0.487 121 Q N 0.696 120.615 119.800 0.198 0.000 2.472 121 Q HA 0.274 4.614 4.340 0.000 0.000 0.208 121 Q C 2.112 178.177 176.000 0.108 0.000 0.958 121 Q CA 1.121 57.018 55.803 0.157 0.000 0.932 121 Q CB -0.464 28.336 28.738 0.103 0.000 1.007 121 Q HN 0.775 nan 8.270 nan 0.000 0.508 122 A N -0.977 121.875 122.820 0.054 0.000 1.969 122 A HA -0.152 4.169 4.320 0.000 0.000 0.218 122 A C 1.383 178.884 177.584 -0.138 0.000 1.169 122 A CA 0.942 52.918 52.037 -0.102 0.000 0.635 122 A CB -0.869 17.987 19.000 -0.240 0.000 0.810 122 A HN 0.619 nan 8.150 nan 0.000 0.445 123 W N 0.018 121.363 121.300 0.074 0.000 2.525 123 W HA 0.012 4.672 4.660 -0.000 0.000 0.259 123 W C 1.495 178.052 176.519 0.062 0.000 1.253 123 W CA 1.016 58.411 57.345 0.084 0.000 1.262 123 W CB -0.142 29.385 29.460 0.112 0.000 1.122 123 W HN 0.537 nan 8.180 nan 0.000 0.607 124 I N -3.046 117.651 120.570 0.212 0.000 4.025 124 I HA 0.321 4.491 4.170 0.000 0.000 0.336 124 I C 0.805 176.964 176.117 0.071 0.000 1.390 124 I CA -0.453 60.928 61.300 0.136 0.000 1.099 124 I CB -0.328 37.754 38.000 0.137 0.000 1.049 124 I HN -0.330 nan 8.210 nan 0.000 0.394 125 R N 1.673 122.197 120.500 0.039 0.000 2.582 125 R HA 0.480 4.820 4.340 0.000 0.000 0.271 125 R C 1.055 177.355 176.300 -0.000 0.000 1.078 125 R CA 0.718 56.824 56.100 0.010 0.000 1.127 125 R CB 0.580 30.870 30.300 -0.017 0.000 1.038 125 R HN 0.505 nan 8.270 nan 0.000 0.500 126 G N 1.566 110.366 108.800 -0.001 0.000 2.221 126 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 126 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 126 G C -0.494 174.409 174.900 0.005 0.000 1.041 126 G CA 0.134 45.233 45.100 -0.003 0.000 0.807 126 G HN 0.583 nan 8.290 nan 0.000 0.502 127 c N -0.250 118.357 118.600 0.013 0.000 2.626 127 c HA 0.706 5.276 4.570 0.000 0.000 0.310 127 c C 0.489 174.588 174.090 0.014 0.000 1.191 127 c CA -1.293 55.045 56.329 0.015 0.000 1.517 127 c CB 1.733 44.258 42.510 0.024 0.000 2.102 127 c HN 0.542 nan 8.230 nan 0.000 0.479 128 R N 2.362 122.869 120.500 0.012 0.000 2.202 128 R HA 0.607 4.947 4.340 0.000 0.000 0.334 128 R C -0.815 175.493 176.300 0.013 0.000 1.036 128 R CA -0.302 55.805 56.100 0.011 0.000 0.878 128 R CB 0.433 30.738 30.300 0.009 0.000 1.067 128 R HN 0.569 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.849 54.840 0.014 0.000 0.813 129 L CB 0.000 42.070 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502