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 2q05_1_D DATA FIRST_RESID -13 DATA SEQUENCE HHSSGREXXX FQGHXDKKSL YKYLLLRSTG DXHRAKSPTI XTRVTNNVYL DATA SEQUENCE GNYKNAXDAP SSEVKFKYVL NLTXDKYTLP NSNINIIHIP LVDDTTTDIS DATA SEQUENCE KYFDDVTAFL SKCDQRNEPV LVHCAAGVNR SGAXILAYLX SKNKESLPXL DATA SEQUENCE YFLYVYHSXR DLRGAFVENP SFKRQIIEKY VIDK 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 -13 H HA 0.000 nan 4.556 nan 0.000 0.296 -13 H C 0.000 175.269 175.328 -0.098 0.000 0.993 -13 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 -13 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 -12 H N 0.255 119.250 119.070 -0.125 0.000 2.580 -12 H HA 0.452 5.008 4.556 -0.000 0.000 0.322 -12 H C 0.574 175.794 175.328 -0.180 0.000 1.082 -12 H CA 0.108 56.039 56.048 -0.195 0.000 1.383 -12 H CB 1.563 31.118 29.762 -0.345 0.000 1.450 -12 H HN 0.635 nan 8.280 nan 0.000 0.505 -11 S N 2.068 117.668 115.700 -0.165 0.000 2.592 -11 S HA 0.228 4.698 4.470 -0.000 0.000 0.305 -11 S C 0.060 174.581 174.600 -0.132 0.000 1.118 -11 S CA -0.881 57.244 58.200 -0.125 0.000 1.075 -11 S CB 0.179 63.320 63.200 -0.098 0.000 1.107 -11 S HN 0.560 nan 8.310 nan 0.000 0.503 -10 S N 2.857 118.476 115.700 -0.135 0.000 2.510 -10 S HA 0.581 5.051 4.470 -0.000 0.000 0.279 -10 S C 0.998 175.541 174.600 -0.095 0.000 1.284 -10 S CA -0.194 57.928 58.200 -0.130 0.000 1.059 -10 S CB 0.931 64.063 63.200 -0.112 0.000 0.901 -10 S HN 0.926 nan 8.310 nan 0.000 0.491 -9 G N 1.564 110.304 108.800 -0.101 0.000 3.310 -9 G HA2 0.643 4.603 3.960 -0.000 0.000 0.174 -9 G HA3 0.643 4.603 3.960 -0.000 0.000 0.174 -9 G C 0.345 175.197 174.900 -0.079 0.000 1.097 -9 G CA 0.077 45.131 45.100 -0.077 0.000 0.795 -9 G HN 0.677 nan 8.290 nan 0.000 0.670 -8 R N -2.078 118.378 120.500 -0.072 0.000 2.716 -8 R HA 0.752 5.092 4.340 -0.000 0.000 0.186 -8 R C 0.882 177.133 176.300 -0.082 0.000 0.830 -8 R CA 2.335 58.392 56.100 -0.072 0.000 1.059 -8 R CB -0.541 29.731 30.300 -0.047 0.000 1.531 -8 R HN 1.496 nan 8.270 nan 0.000 0.633 -2 Q N 0.577 120.521 119.800 0.239 0.000 1.892 -2 Q HA 0.218 4.558 4.340 -0.000 0.000 0.200 -2 Q C 0.386 176.438 176.000 0.086 0.000 0.726 -2 Q CA 0.810 56.594 55.803 -0.032 0.000 0.853 -2 Q CB 0.993 29.381 28.738 -0.584 0.000 1.211 -2 Q HN 0.654 nan 8.270 nan 0.000 0.420 -1 G N 3.036 111.992 108.800 0.261 0.000 3.452 -1 G HA2 0.213 4.173 3.960 -0.000 0.000 0.258 -1 G HA3 0.213 4.173 3.960 -0.000 0.000 0.258 -1 G C 0.111 175.123 174.900 0.187 0.000 1.305 -1 G CA 0.576 45.768 45.100 0.154 0.000 1.514 -1 G HN 0.523 nan 8.290 nan 0.000 0.593 3 K N 2.859 123.123 120.400 -0.226 0.000 2.026 3 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 3 K C 1.946 178.329 176.600 -0.362 0.000 1.048 3 K CA 1.773 57.825 56.287 -0.391 0.000 0.929 3 K CB 0.134 32.437 32.500 -0.330 0.000 0.713 3 K HN 0.501 nan 8.250 nan 0.000 0.439 4 K N -0.227 120.094 120.400 -0.133 0.000 2.063 4 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 4 K C 2.128 178.729 176.600 0.001 0.000 1.048 4 K CA 1.935 58.217 56.287 -0.008 0.000 0.928 4 K CB -0.388 32.127 32.500 0.024 0.000 0.713 4 K HN -0.097 nan 8.250 nan 0.000 0.442 5 S N 1.211 116.887 115.700 -0.041 0.000 2.365 5 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 5 S C 1.845 176.458 174.600 0.022 0.000 1.039 5 S CA 1.497 59.686 58.200 -0.018 0.000 1.033 5 S CB -0.423 62.740 63.200 -0.062 0.000 0.887 5 S HN 0.393 nan 8.310 nan 0.000 0.447 6 L N 0.643 121.834 121.223 -0.053 0.000 1.989 6 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 6 L C 1.921 178.914 176.870 0.205 0.000 1.071 6 L CA 1.836 56.689 54.840 0.021 0.000 0.749 6 L CB -0.840 41.111 42.059 -0.181 0.000 0.890 6 L HN 0.444 nan 8.230 nan 0.000 0.431 7 Y N -0.236 120.122 120.300 0.097 0.000 2.145 7 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 7 Y C 2.736 178.676 175.900 0.067 0.000 1.145 7 Y CA 1.255 59.403 58.100 0.079 0.000 1.148 7 Y CB -0.245 38.245 38.460 0.050 0.000 0.981 7 Y HN 0.259 nan 8.280 nan 0.000 0.507 8 K N 0.111 120.650 120.400 0.231 0.000 2.032 8 K HA -0.294 4.026 4.320 -0.000 0.000 0.209 8 K C 2.052 178.728 176.600 0.126 0.000 1.048 8 K CA 1.811 58.182 56.287 0.140 0.000 0.927 8 K CB -0.612 31.952 32.500 0.107 0.000 0.712 8 K HN 0.307 nan 8.250 nan 0.000 0.441 9 Y N 1.509 121.829 120.300 0.033 0.000 2.070 9 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 9 Y C 1.727 177.610 175.900 -0.028 0.000 1.148 9 Y CA 1.863 59.960 58.100 -0.005 0.000 1.125 9 Y CB -0.464 38.000 38.460 0.005 0.000 0.975 9 Y HN 0.022 nan 8.280 nan 0.000 0.492 10 L N -0.276 120.893 121.223 -0.091 0.000 2.013 10 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 10 L C 2.581 179.337 176.870 -0.190 0.000 1.073 10 L CA 1.742 56.469 54.840 -0.187 0.000 0.753 10 L CB -0.828 41.312 42.059 0.135 0.000 0.890 10 L HN 0.338 nan 8.230 nan 0.000 0.432 11 L N -0.784 120.402 121.223 -0.062 0.000 2.141 11 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 11 L C 2.518 179.326 176.870 -0.102 0.000 1.094 11 L CA 0.962 55.767 54.840 -0.059 0.000 0.763 11 L CB -0.355 41.696 42.059 -0.013 0.000 0.908 11 L HN 0.271 nan 8.230 nan 0.000 0.437 12 L N -0.719 120.427 121.223 -0.128 0.000 2.005 12 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 12 L C 2.801 179.531 176.870 -0.234 0.000 1.072 12 L CA 1.128 55.884 54.840 -0.140 0.000 0.744 12 L CB -0.321 41.675 42.059 -0.105 0.000 0.895 12 L HN 0.130 nan 8.230 nan 0.000 0.433 13 R N -0.433 119.805 120.500 -0.437 0.000 2.127 13 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 13 R C 2.292 178.340 176.300 -0.421 0.000 1.134 13 R CA 1.380 57.103 56.100 -0.628 0.000 0.975 13 R CB -0.245 29.250 30.300 -1.343 0.000 0.865 13 R HN 0.186 nan 8.270 nan 0.000 0.447 14 S N -1.046 114.483 115.700 -0.285 0.000 2.561 14 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 14 S C 0.948 175.533 174.600 -0.025 0.000 0.977 14 S CA 1.236 59.402 58.200 -0.056 0.000 0.926 14 S CB 0.348 63.543 63.200 -0.008 0.000 0.769 14 S HN 0.555 nan 8.310 nan 0.000 0.533 15 T N -2.206 112.314 114.554 -0.057 0.000 3.266 15 T HA 0.558 4.908 4.350 -0.000 0.000 0.278 15 T C 0.982 175.666 174.700 -0.027 0.000 1.010 15 T CA 0.274 62.357 62.100 -0.029 0.000 0.909 15 T CB 0.501 69.351 68.868 -0.029 0.000 1.122 15 T HN 0.344 nan 8.240 nan 0.000 0.536 16 G N 0.806 109.589 108.800 -0.027 0.000 2.163 16 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.213 16 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.213 16 G C -0.298 174.584 174.900 -0.030 0.000 0.991 16 G CA -0.081 45.011 45.100 -0.014 0.000 0.653 16 G HN 0.735 nan 8.290 nan 0.000 0.518 20 R N 1.427 122.030 120.500 0.172 0.000 2.640 20 R HA 0.387 4.727 4.340 -0.000 0.000 0.270 20 R C -0.169 176.195 176.300 0.107 0.000 1.024 20 R CA 0.161 56.325 56.100 0.108 0.000 1.085 20 R CB 0.366 30.710 30.300 0.074 0.000 0.963 20 R HN 0.649 nan 8.270 nan 0.000 0.426 21 A N 4.382 127.253 122.820 0.086 0.000 2.540 21 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 21 A C -0.492 177.126 177.584 0.057 0.000 1.061 21 A CA 0.363 52.446 52.037 0.077 0.000 0.758 21 A CB 0.345 19.387 19.000 0.070 0.000 0.991 21 A HN 0.641 nan 8.150 nan 0.000 0.502 22 K N 1.545 121.977 120.400 0.053 0.000 2.464 22 K HA 0.387 4.707 4.320 -0.000 0.000 0.253 22 K C -0.785 175.839 176.600 0.040 0.000 0.933 22 K CA -0.526 55.782 56.287 0.036 0.000 0.801 22 K CB 2.218 34.731 32.500 0.021 0.000 1.271 22 K HN 0.694 nan 8.250 nan 0.000 0.430 23 S N 2.834 118.554 115.700 0.035 0.000 2.549 23 S HA 0.251 4.721 4.470 -0.000 0.000 0.279 23 S C -2.143 172.481 174.600 0.040 0.000 1.321 23 S CA -0.956 57.269 58.200 0.042 0.000 1.054 23 S CB -0.065 63.157 63.200 0.037 0.000 0.899 23 S HN 0.316 nan 8.310 nan 0.000 0.497 24 P HA 0.259 nan 4.420 nan 0.000 0.272 24 P C 0.684 178.010 177.300 0.043 0.000 1.230 24 P CA -0.426 62.703 63.100 0.048 0.000 0.788 24 P CB 0.535 32.276 31.700 0.069 0.000 0.949 25 T N -1.941 112.635 114.554 0.035 0.000 3.176 25 T HA 0.242 4.591 4.350 -0.000 0.000 0.259 25 T C 1.026 175.746 174.700 0.032 0.000 0.978 25 T CA -0.035 62.083 62.100 0.030 0.000 1.050 25 T CB -0.572 68.308 68.868 0.019 0.000 1.136 25 T HN 0.414 nan 8.240 nan 0.000 0.465 29 R N 2.902 123.340 120.500 -0.104 0.000 2.309 29 R HA 0.381 4.721 4.340 -0.000 0.000 0.331 29 R C 1.266 177.403 176.300 -0.272 0.000 1.116 29 R CA -0.138 55.664 56.100 -0.497 0.000 0.970 29 R CB 0.095 30.137 30.300 -0.429 0.000 1.024 29 R HN 0.574 nan 8.270 nan 0.000 0.472 30 V N 0.942 120.734 119.914 -0.204 0.000 3.354 30 V HA 0.196 4.316 4.120 -0.000 0.000 0.258 30 V C 0.482 176.556 176.094 -0.032 0.000 1.159 30 V CA 0.905 63.159 62.300 -0.076 0.000 1.125 30 V CB 0.573 32.396 31.823 0.000 0.000 0.774 30 V HN 0.628 nan 8.190 nan 0.000 0.464 31 T N -0.571 113.942 114.554 -0.067 0.000 2.778 31 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 31 T C 0.680 175.347 174.700 -0.055 0.000 1.144 31 T CA 0.120 62.225 62.100 0.009 0.000 1.010 31 T CB 1.726 70.690 68.868 0.160 0.000 1.325 31 T HN 0.274 nan 8.240 nan 0.000 0.515 32 N N 0.313 119.015 118.700 0.003 0.000 2.192 32 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 32 N C 0.893 176.409 175.510 0.010 0.000 1.013 32 N CA 1.291 54.341 53.050 0.000 0.000 0.863 32 N CB 0.072 38.574 38.487 0.024 0.000 0.990 32 N HN 0.378 nan 8.380 nan 0.000 0.430 33 N N -0.721 118.004 118.700 0.042 0.000 2.166 33 N HA 0.084 4.824 4.740 -0.000 0.000 0.222 33 N C -0.944 174.707 175.510 0.236 0.000 1.282 33 N CA 0.008 53.145 53.050 0.144 0.000 0.890 33 N CB 1.639 40.193 38.487 0.112 0.000 1.114 33 N HN -0.088 nan 8.380 nan 0.000 0.494 34 V N 2.424 122.401 119.914 0.105 0.000 2.383 34 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 34 V C -0.741 175.391 176.094 0.064 0.000 1.036 34 V CA -0.363 62.041 62.300 0.173 0.000 0.889 34 V CB 0.247 32.143 31.823 0.122 0.000 0.985 34 V HN 0.056 nan 8.190 nan 0.000 0.459 35 Y N 4.455 124.896 120.300 0.235 0.000 2.487 35 Y HA 0.707 5.257 4.550 -0.000 0.000 0.337 35 Y C -0.157 175.851 175.900 0.180 0.000 1.076 35 Y CA -0.991 57.246 58.100 0.228 0.000 1.115 35 Y CB 2.002 40.675 38.460 0.356 0.000 1.235 35 Y HN 0.508 nan 8.280 nan 0.000 0.468 36 L N 1.816 123.209 121.223 0.283 0.000 2.346 36 L HA 0.963 5.303 4.340 -0.000 0.000 0.276 36 L C -0.352 176.642 176.870 0.207 0.000 1.006 36 L CA -0.003 54.973 54.840 0.226 0.000 0.817 36 L CB 1.473 43.651 42.059 0.198 0.000 1.272 36 L HN 0.741 nan 8.230 nan 0.000 0.421 37 G N 2.912 111.828 108.800 0.193 0.000 2.663 37 G HA2 0.464 4.424 3.960 -0.000 0.000 0.299 37 G HA3 0.464 4.424 3.960 -0.000 0.000 0.299 37 G C -1.630 173.372 174.900 0.171 0.000 1.372 37 G CA -0.487 44.702 45.100 0.147 0.000 0.781 37 G HN 0.885 nan 8.290 nan 0.000 0.491 38 N N -2.093 116.671 118.700 0.107 0.000 2.813 38 N HA 0.334 5.074 4.740 -0.000 0.000 0.320 38 N C 0.798 176.313 175.510 0.008 0.000 1.315 38 N CA -0.971 52.161 53.050 0.137 0.000 0.871 38 N CB 0.578 39.132 38.487 0.111 0.000 1.241 38 N HN 0.445 nan 8.380 nan 0.000 0.602 39 Y N -0.185 120.083 120.300 -0.053 0.000 2.165 39 Y HA -0.092 4.457 4.550 -0.000 0.000 0.286 39 Y C 2.182 177.896 175.900 -0.310 0.000 1.155 39 Y CA 1.918 59.876 58.100 -0.237 0.000 1.164 39 Y CB 0.013 38.415 38.460 -0.096 0.000 0.978 39 Y HN 0.460 nan 8.280 nan 0.000 0.513 40 K N 0.842 121.219 120.400 -0.038 0.000 2.032 40 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 40 K C 1.598 178.081 176.600 -0.194 0.000 1.048 40 K CA 2.076 58.308 56.287 -0.092 0.000 0.927 40 K CB -0.638 31.854 32.500 -0.013 0.000 0.712 40 K HN 0.575 nan 8.250 nan 0.000 0.441 41 N N 0.478 119.074 118.700 -0.174 0.000 2.149 41 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 41 N C 0.965 176.283 175.510 -0.319 0.000 1.019 41 N CA 0.672 53.614 53.050 -0.180 0.000 0.857 41 N CB -0.172 38.254 38.487 -0.102 0.000 0.997 41 N HN 0.194 nan 8.380 nan 0.000 0.426 45 A N 1.797 124.522 122.820 -0.159 0.000 1.892 45 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 45 A C -0.421 177.168 177.584 0.008 0.000 1.188 45 A CA 1.795 53.753 52.037 -0.133 0.000 0.631 45 A CB -1.425 17.362 19.000 -0.355 0.000 0.822 45 A HN 0.164 nan 8.150 nan 0.000 0.447 46 P HA -0.150 nan 4.420 nan 0.000 0.216 46 P C 1.409 178.718 177.300 0.015 0.000 1.154 46 P CA 2.046 65.150 63.100 0.005 0.000 0.865 46 P CB -0.159 31.530 31.700 -0.018 0.000 0.789 47 S N -2.765 112.935 115.700 0.001 0.000 2.614 47 S HA 0.184 4.654 4.470 -0.000 0.000 0.230 47 S C 0.769 175.376 174.600 0.011 0.000 0.952 47 S CA -0.472 57.729 58.200 0.002 0.000 0.949 47 S CB -0.759 62.435 63.200 -0.010 0.000 0.786 47 S HN 0.002 nan 8.310 nan 0.000 0.478 48 S N 1.225 116.948 115.700 0.038 0.000 2.576 48 S HA 0.171 4.641 4.470 -0.000 0.000 0.276 48 S C 1.240 175.842 174.600 0.003 0.000 1.339 48 S CA -0.457 57.770 58.200 0.046 0.000 1.039 48 S CB 0.544 63.830 63.200 0.144 0.000 0.902 48 S HN 0.354 nan 8.310 nan 0.000 0.516 49 E N 2.090 122.280 120.200 -0.018 0.000 2.204 49 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 49 E C 0.496 177.035 176.600 -0.100 0.000 0.990 49 E CA 0.550 56.926 56.400 -0.041 0.000 0.821 49 E CB -0.429 29.256 29.700 -0.026 0.000 0.750 49 E HN 0.491 nan 8.360 nan 0.000 0.477 50 V N 2.204 122.008 119.914 -0.183 0.000 2.521 50 V HA -0.020 4.100 4.120 -0.000 0.000 0.286 50 V C 0.534 176.377 176.094 -0.419 0.000 1.034 50 V CA 0.130 62.176 62.300 -0.423 0.000 1.045 50 V CB 0.539 31.825 31.823 -0.895 0.000 0.974 50 V HN -0.043 nan 8.190 nan 0.000 0.480 51 K N 5.389 125.588 120.400 -0.336 0.000 2.180 51 K HA 0.355 4.675 4.320 -0.000 0.000 0.250 51 K C -0.595 175.881 176.600 -0.207 0.000 1.135 51 K CA 0.039 56.211 56.287 -0.191 0.000 1.037 51 K CB -0.180 32.255 32.500 -0.108 0.000 1.624 51 K HN 0.420 nan 8.250 nan 0.000 0.382 52 F N 1.866 121.765 119.950 -0.085 0.000 2.529 52 F HA 0.027 4.554 4.527 -0.000 0.000 0.365 52 F C 1.550 177.302 175.800 -0.080 0.000 1.102 52 F CA 0.275 58.233 58.000 -0.069 0.000 1.271 52 F CB 0.836 39.791 39.000 -0.076 0.000 1.120 52 F HN 0.267 nan 8.300 nan 0.000 0.579 53 K N 2.657 123.115 120.400 0.095 0.000 2.313 53 K HA 0.104 4.424 4.320 -0.000 0.000 0.197 53 K C -0.551 175.814 176.600 -0.393 0.000 1.061 53 K CA 0.670 56.826 56.287 -0.219 0.000 0.980 53 K CB 0.265 32.527 32.500 -0.396 0.000 0.888 53 K HN 0.469 nan 8.250 nan 0.000 0.502 54 Y N -0.360 120.079 120.300 0.232 0.000 2.499 54 Y HA 0.440 4.990 4.550 -0.000 0.000 0.347 54 Y C -0.317 175.689 175.900 0.175 0.000 0.987 54 Y CA -1.171 57.065 58.100 0.226 0.000 1.044 54 Y CB 2.183 40.861 38.460 0.362 0.000 1.245 54 Y HN -0.425 nan 8.280 nan 0.000 0.461 55 V N 3.835 123.909 119.914 0.268 0.000 2.577 55 V HA 0.328 4.448 4.120 -0.000 0.000 0.303 55 V C -1.003 175.193 176.094 0.170 0.000 1.042 55 V CA -0.769 61.639 62.300 0.180 0.000 0.872 55 V CB 1.826 33.716 31.823 0.112 0.000 0.998 55 V HN 0.472 nan 8.190 nan 0.000 0.423 56 L N 4.779 126.093 121.223 0.152 0.000 2.283 56 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 56 L C 0.325 177.168 176.870 -0.045 0.000 1.073 56 L CA 0.249 55.114 54.840 0.043 0.000 0.822 56 L CB 0.635 42.717 42.059 0.038 0.000 1.186 56 L HN 0.632 nan 8.230 nan 0.000 0.436 57 N N 4.059 122.726 118.700 -0.054 0.000 2.439 57 N HA 0.219 4.959 4.740 -0.000 0.000 0.249 57 N C 0.166 175.640 175.510 -0.060 0.000 1.003 57 N CA -0.140 52.828 53.050 -0.138 0.000 0.942 57 N CB 0.724 39.218 38.487 0.010 0.000 1.115 57 N HN 0.560 nan 8.380 nan 0.000 0.505 58 L N 1.686 122.785 121.223 -0.206 0.000 2.628 58 L HA 0.148 4.488 4.340 -0.000 0.000 0.229 58 L C 1.177 178.049 176.870 0.004 0.000 1.137 58 L CA -0.120 54.661 54.840 -0.098 0.000 0.909 58 L CB -0.574 41.403 42.059 -0.137 0.000 1.137 58 L HN 0.557 nan 8.230 nan 0.000 0.470 62 K N 1.832 122.108 120.400 -0.208 0.000 2.326 62 K HA 0.368 4.688 4.320 -0.000 0.000 0.275 62 K C -0.830 175.729 176.600 -0.068 0.000 1.018 62 K CA -0.145 55.922 56.287 -0.367 0.000 0.962 62 K CB 0.625 33.006 32.500 -0.198 0.000 0.953 62 K HN 0.476 nan 8.250 nan 0.000 0.475 63 Y N -1.308 118.937 120.300 -0.091 0.000 2.615 63 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 63 Y C -0.720 175.156 175.900 -0.041 0.000 1.089 63 Y CA -1.181 56.904 58.100 -0.024 0.000 1.049 63 Y CB 1.189 39.663 38.460 0.023 0.000 1.296 63 Y HN 0.572 nan 8.280 nan 0.000 0.470 64 T N -0.110 114.548 114.554 0.175 0.000 2.942 64 T HA 0.760 5.110 4.350 -0.000 0.000 0.289 64 T C -1.183 173.630 174.700 0.190 0.000 1.044 64 T CA -0.970 61.186 62.100 0.093 0.000 1.023 64 T CB 1.715 70.604 68.868 0.036 0.000 1.123 64 T HN 0.768 nan 8.240 nan 0.000 0.512 65 L N 2.563 123.850 121.223 0.107 0.000 2.343 65 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 65 L C -1.319 175.568 176.870 0.029 0.000 0.996 65 L CA -2.235 52.647 54.840 0.070 0.000 0.831 65 L CB 2.193 44.289 42.059 0.062 0.000 1.232 65 L HN 0.595 nan 8.230 nan 0.000 0.413 66 P HA -0.105 nan 4.420 nan 0.000 0.212 66 P C 0.003 177.306 177.300 0.005 0.000 1.180 66 P CA 1.170 64.277 63.100 0.011 0.000 0.906 66 P CB 0.249 31.952 31.700 0.006 0.000 0.782 67 N N 0.269 118.969 118.700 0.000 0.000 3.228 67 N HA 0.231 4.971 4.740 -0.000 0.000 0.289 67 N C -0.413 175.096 175.510 -0.002 0.000 1.419 67 N CA 0.173 53.222 53.050 -0.002 0.000 1.088 67 N CB 0.556 39.041 38.487 -0.003 0.000 1.357 67 N HN 0.085 nan 8.380 nan 0.000 0.504 68 S N 0.286 115.985 115.700 -0.001 0.000 2.537 68 S HA 0.316 4.786 4.470 -0.000 0.000 0.270 68 S C -0.314 174.283 174.600 -0.005 0.000 1.142 68 S CA -0.725 57.474 58.200 -0.002 0.000 0.870 68 S CB 0.875 64.076 63.200 0.002 0.000 1.112 68 S HN 0.361 nan 8.310 nan 0.000 0.466 69 N N 2.328 121.021 118.700 -0.011 0.000 2.268 69 N HA 0.325 5.065 4.740 -0.000 0.000 0.204 69 N C -0.312 175.176 175.510 -0.038 0.000 1.124 69 N CA -0.099 52.938 53.050 -0.022 0.000 0.838 69 N CB 0.091 38.563 38.487 -0.025 0.000 0.994 69 N HN 0.548 nan 8.380 nan 0.000 0.489 70 I N 1.703 122.258 120.570 -0.025 0.000 2.683 70 I HA -0.083 4.087 4.170 -0.000 0.000 0.286 70 I C 0.048 176.143 176.117 -0.035 0.000 1.175 70 I CA 0.110 61.391 61.300 -0.032 0.000 1.429 70 I CB 0.285 38.291 38.000 0.009 0.000 1.371 70 I HN 0.188 nan 8.210 nan 0.000 0.569 71 N N 8.454 127.113 118.700 -0.067 0.000 2.411 71 N HA 0.296 5.036 4.740 -0.000 0.000 0.259 71 N C -0.522 175.030 175.510 0.070 0.000 1.103 71 N CA -0.098 52.954 53.050 0.003 0.000 0.954 71 N CB 1.131 39.635 38.487 0.028 0.000 1.085 71 N HN 0.417 nan 8.380 nan 0.000 0.485 72 I N 3.550 124.128 120.570 0.014 0.000 2.297 72 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 72 I C 0.301 176.398 176.117 -0.034 0.000 1.033 72 I CA -0.495 60.788 61.300 -0.028 0.000 1.253 72 I CB 0.482 38.375 38.000 -0.178 0.000 1.396 72 I HN 0.221 nan 8.210 nan 0.000 0.476 73 I N 5.748 126.319 120.570 0.002 0.000 2.331 73 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 73 I C 0.313 176.425 176.117 -0.007 0.000 0.998 73 I CA -0.318 60.963 61.300 -0.032 0.000 1.267 73 I CB 0.756 38.684 38.000 -0.118 0.000 1.386 73 I HN 0.584 nan 8.210 nan 0.000 0.476 74 H N 7.532 126.527 119.070 -0.125 0.000 2.640 74 H HA 0.462 5.018 4.556 -0.000 0.000 0.297 74 H C -0.840 174.425 175.328 -0.105 0.000 1.073 74 H CA -0.731 55.245 56.048 -0.120 0.000 1.305 74 H CB 0.803 30.498 29.762 -0.112 0.000 1.404 74 H HN 0.501 nan 8.280 nan 0.000 0.459 75 I N 9.082 129.583 120.570 -0.117 0.000 2.503 75 I HA 0.199 4.369 4.170 -0.000 0.000 0.277 75 I C -2.290 173.643 176.117 -0.306 0.000 1.078 75 I CA -1.975 59.182 61.300 -0.239 0.000 1.184 75 I CB 1.231 39.108 38.000 -0.205 0.000 1.353 75 I HN 0.460 nan 8.210 nan 0.000 0.490 76 P HA 0.292 nan 4.420 nan 0.000 0.276 76 P C -0.796 176.379 177.300 -0.207 0.000 1.235 76 P CA 0.033 62.963 63.100 -0.283 0.000 0.772 76 P CB 1.165 32.654 31.700 -0.351 0.000 0.871 77 L N 2.785 123.922 121.223 -0.143 0.000 2.354 77 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 77 L C -0.156 176.711 176.870 -0.004 0.000 1.008 77 L CA -1.412 53.350 54.840 -0.130 0.000 0.819 77 L CB 2.462 44.389 42.059 -0.220 0.000 1.339 77 L HN 0.046 nan 8.230 nan 0.000 0.420 78 V N 0.370 120.309 119.914 0.043 0.000 2.427 78 V HA 0.178 4.298 4.120 -0.000 0.000 0.286 78 V C -0.375 175.809 176.094 0.150 0.000 1.034 78 V CA -0.394 61.952 62.300 0.075 0.000 0.893 78 V CB 1.649 33.507 31.823 0.059 0.000 0.982 78 V HN 0.622 nan 8.190 nan 0.000 0.452 79 D N 4.288 124.756 120.400 0.113 0.000 2.522 79 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 79 D C -0.375 175.886 176.300 -0.066 0.000 1.149 79 D CA -0.093 53.955 54.000 0.081 0.000 0.981 79 D CB 0.125 40.960 40.800 0.059 0.000 1.041 79 D HN 0.811 nan 8.370 nan 0.000 0.518 80 D N -1.169 119.170 120.400 -0.101 0.000 2.812 80 D HA 0.139 4.778 4.640 -0.000 0.000 0.318 80 D C 0.561 176.749 176.300 -0.185 0.000 1.234 80 D CA -0.475 53.440 54.000 -0.142 0.000 0.989 80 D CB 0.196 40.964 40.800 -0.053 0.000 1.442 80 D HN -0.024 nan 8.370 nan 0.000 0.537 81 T N -3.669 110.815 114.554 -0.117 0.000 3.122 81 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 81 T C 1.196 175.887 174.700 -0.015 0.000 1.067 81 T CA 0.880 62.925 62.100 -0.091 0.000 0.966 81 T CB -0.680 68.141 68.868 -0.077 0.000 1.002 81 T HN 0.579 nan 8.240 nan 0.000 0.542 82 T N -0.692 113.866 114.554 0.006 0.000 3.044 82 T HA 0.196 4.546 4.350 -0.000 0.000 0.260 82 T C 0.849 175.585 174.700 0.060 0.000 1.019 82 T CA 0.124 62.241 62.100 0.028 0.000 0.921 82 T CB -0.048 68.830 68.868 0.017 0.000 1.053 82 T HN 0.483 nan 8.240 nan 0.000 0.533 83 T N 0.366 114.983 114.554 0.105 0.000 2.867 83 T HA 0.425 4.775 4.350 -0.000 0.000 0.282 83 T C -0.799 173.995 174.700 0.158 0.000 1.000 83 T CA -0.750 61.429 62.100 0.131 0.000 1.042 83 T CB 1.487 70.440 68.868 0.141 0.000 0.973 83 T HN 0.083 nan 8.240 nan 0.000 0.465 84 D N 2.456 122.910 120.400 0.091 0.000 2.317 84 D HA 0.186 4.826 4.640 -0.000 0.000 0.252 84 D C 1.034 177.351 176.300 0.027 0.000 1.174 84 D CA -0.934 53.088 54.000 0.036 0.000 0.866 84 D CB 0.502 41.292 40.800 -0.017 0.000 1.127 84 D HN 0.701 nan 8.370 nan 0.000 0.467 85 I N 0.936 121.452 120.570 -0.090 0.000 4.139 85 I HA 0.092 4.262 4.170 -0.000 0.000 0.335 85 I C 1.722 177.462 176.117 -0.628 0.000 1.327 85 I CA -0.270 60.916 61.300 -0.189 0.000 1.112 85 I CB 0.114 37.825 38.000 -0.481 0.000 1.058 85 I HN 0.215 nan 8.210 nan 0.000 0.396 86 S N 3.082 118.409 115.700 -0.621 0.000 2.383 86 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 86 S C 2.009 176.342 174.600 -0.445 0.000 1.030 86 S CA 1.587 59.357 58.200 -0.717 0.000 1.002 86 S CB -0.703 62.394 63.200 -0.173 0.000 0.829 86 S HN 0.751 nan 8.310 nan 0.000 0.467 87 K N 0.006 120.186 120.400 -0.367 0.000 2.360 87 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 87 K C 1.273 177.631 176.600 -0.403 0.000 1.046 87 K CA 1.301 57.367 56.287 -0.368 0.000 0.945 87 K CB -0.572 31.663 32.500 -0.442 0.000 0.750 87 K HN 0.512 nan 8.250 nan 0.000 0.464 88 Y N -0.450 119.698 120.300 -0.255 0.000 2.510 88 Y HA 0.116 4.666 4.550 -0.000 0.000 0.273 88 Y C 1.586 177.503 175.900 0.029 0.000 1.119 88 Y CA -0.134 57.881 58.100 -0.141 0.000 1.286 88 Y CB -0.013 38.337 38.460 -0.185 0.000 1.061 88 Y HN -0.112 nan 8.280 nan 0.000 0.542 89 F N 0.897 120.946 119.950 0.164 0.000 2.046 89 F HA -0.230 4.296 4.527 -0.000 0.000 0.297 89 F C 2.022 177.934 175.800 0.187 0.000 1.123 89 F CA 1.226 59.343 58.000 0.195 0.000 1.199 89 F CB -1.014 38.116 39.000 0.216 0.000 0.972 89 F HN 0.053 nan 8.300 nan 0.000 0.474 90 D N 0.051 120.655 120.400 0.340 0.000 2.123 90 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 90 D C 1.884 178.298 176.300 0.190 0.000 0.992 90 D CA 1.451 55.588 54.000 0.229 0.000 0.833 90 D CB -0.444 40.438 40.800 0.138 0.000 0.954 90 D HN 0.216 nan 8.370 nan 0.000 0.455 91 D N -0.283 120.212 120.400 0.158 0.000 2.117 91 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 91 D C 2.264 178.663 176.300 0.165 0.000 0.982 91 D CA 0.379 54.457 54.000 0.129 0.000 0.828 91 D CB -0.172 40.676 40.800 0.080 0.000 0.967 91 D HN 0.071 nan 8.370 nan 0.000 0.464 92 V N 1.180 121.213 119.914 0.198 0.000 2.379 92 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 92 V C 2.714 178.924 176.094 0.193 0.000 1.044 92 V CA 2.069 64.486 62.300 0.195 0.000 1.036 92 V CB -0.873 31.064 31.823 0.190 0.000 0.664 92 V HN 0.368 nan 8.190 nan 0.000 0.453 93 T N -0.916 113.777 114.554 0.232 0.000 2.821 93 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 93 T C 1.947 176.753 174.700 0.177 0.000 1.046 93 T CA 1.453 63.696 62.100 0.238 0.000 1.139 93 T CB -0.458 68.620 68.868 0.350 0.000 0.871 93 T HN 0.430 nan 8.240 nan 0.000 0.454 94 A N 0.943 123.870 122.820 0.179 0.000 1.902 94 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 94 A C 2.056 179.700 177.584 0.101 0.000 1.181 94 A CA 1.530 53.650 52.037 0.139 0.000 0.623 94 A CB -1.148 17.930 19.000 0.130 0.000 0.818 94 A HN 0.549 nan 8.150 nan 0.000 0.443 95 F N 0.649 120.578 119.950 -0.036 0.000 2.102 95 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 95 F C 1.896 177.600 175.800 -0.160 0.000 1.105 95 F CA 1.704 59.643 58.000 -0.101 0.000 1.239 95 F CB -0.367 38.565 39.000 -0.114 0.000 0.991 95 F HN 0.134 nan 8.300 nan 0.000 0.474 96 L N -0.580 120.474 121.223 -0.282 0.000 2.083 96 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 96 L C 2.779 179.359 176.870 -0.483 0.000 1.083 96 L CA 1.535 56.039 54.840 -0.559 0.000 0.752 96 L CB -1.120 40.422 42.059 -0.863 0.000 0.899 96 L HN 0.276 nan 8.230 nan 0.000 0.433 97 S N -0.039 115.525 115.700 -0.228 0.000 2.370 97 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 97 S C 2.070 176.643 174.600 -0.045 0.000 1.033 97 S CA 1.603 59.843 58.200 0.067 0.000 1.011 97 S CB -0.021 63.290 63.200 0.185 0.000 0.852 97 S HN 0.188 nan 8.310 nan 0.000 0.457 98 K N 0.740 121.052 120.400 -0.147 0.000 2.032 98 K HA 0.014 4.334 4.320 -0.000 0.000 0.209 98 K C 2.280 178.745 176.600 -0.224 0.000 1.048 98 K CA 1.621 57.805 56.287 -0.172 0.000 0.927 98 K CB -1.066 31.306 32.500 -0.214 0.000 0.712 98 K HN 0.503 nan 8.250 nan 0.000 0.441 99 C N 0.976 120.035 119.300 -0.402 0.000 2.413 99 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 99 C C 2.160 177.094 174.990 -0.093 0.000 1.265 99 C CA 0.876 59.719 59.018 -0.292 0.000 1.752 99 C CB -0.754 26.752 27.740 -0.389 0.000 1.998 99 C HN 0.519 nan 8.230 nan 0.000 0.489 100 D N -0.094 120.270 120.400 -0.059 0.000 2.123 100 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 100 D C 2.319 178.629 176.300 0.016 0.000 0.976 100 D CA 1.069 55.084 54.000 0.024 0.000 0.831 100 D CB -0.449 40.413 40.800 0.102 0.000 0.974 100 D HN 0.592 nan 8.370 nan 0.000 0.469 101 Q N 0.137 119.939 119.800 0.002 0.000 2.096 101 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 101 Q C 1.786 177.788 176.000 0.003 0.000 0.982 101 Q CA 1.242 57.047 55.803 0.004 0.000 0.850 101 Q CB 0.026 28.764 28.738 -0.001 0.000 0.901 101 Q HN 0.172 nan 8.270 nan 0.000 0.422 102 R N 0.100 120.598 120.500 -0.004 0.000 2.317 102 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 102 R C -0.276 176.038 176.300 0.024 0.000 0.914 102 R CA 0.066 56.173 56.100 0.012 0.000 1.060 102 R CB 0.065 30.377 30.300 0.019 0.000 1.015 102 R HN 0.263 nan 8.270 nan 0.000 0.498 103 N N 1.929 120.642 118.700 0.022 0.000 2.714 103 N HA -0.180 4.560 4.740 -0.000 0.000 0.253 103 N C -1.442 174.093 175.510 0.042 0.000 1.024 103 N CA 0.740 53.808 53.050 0.030 0.000 0.726 103 N CB -0.603 37.897 38.487 0.021 0.000 0.908 103 N HN 0.377 nan 8.380 nan 0.000 0.542 104 E N -0.057 120.184 120.200 0.067 0.000 2.186 104 E HA 0.266 4.616 4.350 -0.000 0.000 0.255 104 E C -2.575 174.122 176.600 0.161 0.000 0.881 104 E CA -1.907 54.563 56.400 0.116 0.000 0.752 104 E CB 1.394 31.223 29.700 0.215 0.000 1.176 104 E HN 0.112 nan 8.360 nan 0.000 0.421 105 P HA -0.025 nan 4.420 nan 0.000 0.268 105 P C -0.874 176.671 177.300 0.409 0.000 1.204 105 P CA -0.128 63.062 63.100 0.150 0.000 0.768 105 P CB 0.755 32.294 31.700 -0.268 0.000 0.842 106 V N 5.137 125.381 119.914 0.551 0.000 2.709 106 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 106 V C -1.445 174.997 176.094 0.579 0.000 1.062 106 V CA -1.082 61.559 62.300 0.568 0.000 0.901 106 V CB 1.942 33.984 31.823 0.366 0.000 1.003 106 V HN 0.304 nan 8.190 nan 0.000 0.425 107 L N 7.496 128.886 121.223 0.279 0.000 2.305 107 L HA 0.772 5.112 4.340 -0.000 0.000 0.284 107 L C -0.691 176.280 176.870 0.170 0.000 1.013 107 L CA -0.104 54.796 54.840 0.100 0.000 0.819 107 L CB 1.710 43.481 42.059 -0.479 0.000 1.227 107 L HN 0.685 nan 8.230 nan 0.000 0.417 108 V N 5.892 125.930 119.914 0.207 0.000 2.398 108 V HA 0.745 4.865 4.120 -0.000 0.000 0.286 108 V C -0.959 175.246 176.094 0.185 0.000 1.026 108 V CA 0.146 62.544 62.300 0.163 0.000 0.868 108 V CB 0.997 32.899 31.823 0.132 0.000 0.982 108 V HN 1.121 nan 8.190 nan 0.000 0.443 109 H N 4.607 123.727 119.070 0.084 0.000 2.961 109 H HA 0.837 5.393 4.556 -0.000 0.000 0.371 109 H C -0.142 175.252 175.328 0.109 0.000 1.190 109 H CA -0.126 55.974 56.048 0.085 0.000 1.138 109 H CB 1.285 31.072 29.762 0.042 0.000 1.816 109 H HN 0.937 nan 8.280 nan 0.000 0.551 110 C N 0.891 120.272 119.300 0.135 0.000 3.925 110 C HA 0.948 5.408 4.460 -0.000 0.000 0.259 110 C C 2.013 177.215 174.990 0.354 0.000 3.437 110 C CA 0.176 59.269 59.018 0.125 0.000 1.834 110 C CB 0.733 28.524 27.740 0.086 0.000 3.946 110 C HN 1.019 nan 8.230 nan 0.000 0.494 111 A N 0.416 123.375 122.820 0.233 0.000 1.843 111 A HA 0.428 4.748 4.320 -0.000 0.000 0.213 111 A C 2.175 179.865 177.584 0.176 0.000 1.202 111 A CA 1.980 54.144 52.037 0.211 0.000 0.607 111 A CB -1.454 17.593 19.000 0.079 0.000 0.847 111 A HN 1.606 nan 8.150 nan 0.000 0.445 112 A N -1.883 121.014 122.820 0.128 0.000 2.218 112 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 112 A C 1.673 179.331 177.584 0.122 0.000 1.168 112 A CA 1.171 53.271 52.037 0.105 0.000 0.804 112 A CB -0.820 18.225 19.000 0.075 0.000 0.834 112 A HN 1.978 nan 8.150 nan 0.000 0.482 113 G N -1.510 107.381 108.800 0.152 0.000 2.198 113 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 113 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 113 G C 0.586 175.580 174.900 0.157 0.000 1.042 113 G CA 0.553 45.750 45.100 0.161 0.000 0.791 113 G HN 0.748 nan 8.290 nan 0.000 0.502 114 V N -0.843 119.152 119.914 0.135 0.000 3.054 114 V HA 0.121 4.241 4.120 -0.000 0.000 0.227 114 V C 2.102 178.243 176.094 0.079 0.000 1.252 114 V CA 1.349 63.721 62.300 0.121 0.000 1.279 114 V CB -0.175 31.707 31.823 0.097 0.000 1.118 114 V HN 0.309 nan 8.190 nan 0.000 0.504 115 N N 0.645 119.416 118.700 0.119 0.000 2.319 115 N HA 0.027 4.767 4.740 -0.000 0.000 0.189 115 N C 1.918 177.614 175.510 0.310 0.000 1.042 115 N CA 0.841 54.025 53.050 0.222 0.000 0.879 115 N CB -0.116 38.497 38.487 0.210 0.000 1.052 115 N HN 0.228 nan 8.380 nan 0.000 0.446 116 R N 1.290 121.951 120.500 0.269 0.000 2.070 116 R HA -0.024 4.316 4.340 -0.000 0.000 0.233 116 R C 2.574 178.880 176.300 0.009 0.000 1.137 116 R CA 1.903 58.067 56.100 0.108 0.000 0.945 116 R CB -0.520 29.819 30.300 0.064 0.000 0.845 116 R HN 0.334 nan 8.270 nan 0.000 0.430 117 S N -0.481 115.252 115.700 0.055 0.000 2.371 117 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 117 S C 2.268 176.927 174.600 0.099 0.000 1.029 117 S CA 0.793 59.034 58.200 0.069 0.000 0.978 117 S CB -0.855 62.409 63.200 0.106 0.000 0.833 117 S HN 0.446 nan 8.310 nan 0.000 0.466 118 G N 2.495 111.341 108.800 0.076 0.000 2.476 118 G HA2 0.125 4.085 3.960 -0.000 0.000 0.218 118 G HA3 0.125 4.085 3.960 -0.000 0.000 0.218 118 G C 0.793 175.604 174.900 -0.148 0.000 1.164 118 G CA 0.783 45.856 45.100 -0.045 0.000 0.768 118 G HN 0.887 nan 8.290 nan 0.000 0.560 122 L N 2.675 124.029 121.223 0.218 0.000 2.093 122 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 122 L C 2.532 179.366 176.870 -0.061 0.000 1.085 122 L CA 2.663 57.605 54.840 0.170 0.000 0.755 122 L CB -0.727 41.424 42.059 0.152 0.000 0.904 122 L HN 0.236 nan 8.230 nan 0.000 0.435 123 A N -1.227 121.492 122.820 -0.168 0.000 1.908 123 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 123 A C 2.310 179.683 177.584 -0.351 0.000 1.181 123 A CA 1.925 53.644 52.037 -0.529 0.000 0.627 123 A CB -1.219 17.539 19.000 -0.403 0.000 0.818 123 A HN 0.606 nan 8.150 nan 0.000 0.445 124 Y N 0.485 120.698 120.300 -0.147 0.000 2.145 124 Y HA -0.015 4.534 4.550 -0.000 0.000 0.286 124 Y C 1.066 176.933 175.900 -0.054 0.000 1.145 124 Y CA 0.569 58.637 58.100 -0.052 0.000 1.148 124 Y CB -0.665 37.815 38.460 0.034 0.000 0.981 124 Y HN 0.226 nan 8.280 nan 0.000 0.507 128 K N 1.681 122.011 120.400 -0.118 0.000 2.366 128 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 128 K C 0.611 177.136 176.600 -0.126 0.000 1.044 128 K CA 0.240 56.446 56.287 -0.134 0.000 0.973 128 K CB -0.131 32.239 32.500 -0.217 0.000 0.767 128 K HN 0.483 nan 8.250 nan 0.000 0.475 129 N N 1.410 120.047 118.700 -0.105 0.000 2.530 129 N HA 0.011 4.750 4.740 -0.000 0.000 0.277 129 N C 0.222 175.684 175.510 -0.079 0.000 1.168 129 N CA 0.307 53.252 53.050 -0.174 0.000 0.979 129 N CB 0.858 39.229 38.487 -0.195 0.000 1.141 129 N HN -0.112 nan 8.380 nan 0.000 0.459 130 K N 1.527 121.867 120.400 -0.100 0.000 2.402 130 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 130 K C -0.147 176.436 176.600 -0.028 0.000 1.056 130 K CA 0.046 56.305 56.287 -0.047 0.000 1.069 130 K CB 0.611 33.078 32.500 -0.055 0.000 0.888 130 K HN 0.643 nan 8.250 nan 0.000 0.546 131 E N 0.813 120.994 120.200 -0.033 0.000 2.435 131 E HA -0.020 4.330 4.350 -0.000 0.000 0.256 131 E C 1.026 177.638 176.600 0.019 0.000 1.245 131 E CA 0.294 56.691 56.400 -0.005 0.000 0.989 131 E CB 0.473 30.177 29.700 0.006 0.000 0.983 131 E HN 0.008 nan 8.360 nan 0.000 0.480 132 S N 0.123 115.836 115.700 0.023 0.000 2.404 132 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 132 S C 0.665 175.285 174.600 0.034 0.000 1.040 132 S CA 0.214 58.428 58.200 0.025 0.000 0.957 132 S CB 0.263 63.472 63.200 0.016 0.000 0.826 132 S HN 0.227 nan 8.310 nan 0.000 0.491 133 L N 3.573 124.821 121.223 0.041 0.000 2.556 133 L HA 0.542 4.882 4.340 -0.000 0.000 0.243 133 L C -2.336 174.583 176.870 0.081 0.000 1.331 133 L CA -1.717 53.152 54.840 0.049 0.000 0.927 133 L CB 1.021 43.099 42.059 0.033 0.000 1.219 133 L HN 0.179 nan 8.230 nan 0.000 0.490 137 Y N 0.003 120.464 120.300 0.268 0.000 2.207 137 Y HA -0.289 4.261 4.550 -0.000 0.000 0.287 137 Y C 2.246 178.348 175.900 0.337 0.000 1.156 137 Y CA 2.450 60.728 58.100 0.297 0.000 1.182 137 Y CB -0.212 38.390 38.460 0.238 0.000 0.979 137 Y HN 0.328 nan 8.280 nan 0.000 0.521 138 F N -0.170 119.897 119.950 0.196 0.000 2.113 138 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 138 F C 1.901 177.767 175.800 0.109 0.000 1.103 138 F CA 1.707 59.774 58.000 0.111 0.000 1.248 138 F CB -0.605 38.472 39.000 0.129 0.000 0.999 138 F HN -0.008 nan 8.300 nan 0.000 0.475 139 L N -0.821 120.510 121.223 0.180 0.000 2.083 139 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 139 L C 2.413 179.366 176.870 0.138 0.000 1.083 139 L CA 1.726 56.649 54.840 0.139 0.000 0.752 139 L CB -1.059 41.176 42.059 0.294 0.000 0.899 139 L HN 0.311 nan 8.230 nan 0.000 0.433 140 Y N 0.123 120.443 120.300 0.034 0.000 2.163 140 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 140 Y C 2.342 178.173 175.900 -0.114 0.000 1.136 140 Y CA 1.585 59.699 58.100 0.024 0.000 1.147 140 Y CB -0.317 38.147 38.460 0.008 0.000 0.987 140 Y HN -0.171 nan 8.280 nan 0.000 0.509 141 V N -0.154 119.528 119.914 -0.386 0.000 2.307 141 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 141 V C 2.089 177.924 176.094 -0.432 0.000 1.045 141 V CA 2.170 64.168 62.300 -0.504 0.000 1.024 141 V CB -1.134 30.423 31.823 -0.444 0.000 0.651 141 V HN 0.586 nan 8.190 nan 0.000 0.449 142 Y N 0.616 120.624 120.300 -0.487 0.000 2.053 142 Y HA -0.311 4.239 4.550 -0.000 0.000 0.277 142 Y C 2.795 178.489 175.900 -0.343 0.000 1.159 142 Y CA 2.354 60.205 58.100 -0.414 0.000 1.125 142 Y CB -0.437 37.566 38.460 -0.762 0.000 0.969 142 Y HN 0.342 nan 8.280 nan 0.000 0.492 143 H N -0.323 118.660 119.070 -0.144 0.000 2.389 143 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 143 H C 1.659 176.862 175.328 -0.208 0.000 1.081 143 H CA 1.051 57.004 56.048 -0.158 0.000 1.345 143 H CB -0.643 29.040 29.762 -0.133 0.000 1.393 143 H HN 0.357 nan 8.280 nan 0.000 0.520 147 D N 1.466 121.829 120.400 -0.062 0.000 2.178 147 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 147 D C 1.725 178.018 176.300 -0.012 0.000 0.974 147 D CA 1.098 55.126 54.000 0.048 0.000 0.841 147 D CB 0.093 40.956 40.800 0.106 0.000 0.953 147 D HN 0.177 nan 8.370 nan 0.000 0.478 148 L N 0.830 121.992 121.223 -0.101 0.000 2.027 148 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 148 L C 1.961 178.786 176.870 -0.075 0.000 1.074 148 L CA 1.696 56.473 54.840 -0.105 0.000 0.745 148 L CB -0.101 41.858 42.059 -0.166 0.000 0.898 148 L HN -0.164 nan 8.230 nan 0.000 0.433 149 R N -1.136 119.309 120.500 -0.091 0.000 2.210 149 R HA 0.225 4.565 4.340 -0.000 0.000 0.203 149 R C 1.524 177.829 176.300 0.008 0.000 1.010 149 R CA 0.732 56.812 56.100 -0.034 0.000 1.008 149 R CB 0.010 30.297 30.300 -0.021 0.000 0.923 149 R HN 0.621 nan 8.270 nan 0.000 0.469 150 G N 0.432 109.240 108.800 0.013 0.000 2.258 150 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.233 150 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.233 150 G C 0.047 174.987 174.900 0.066 0.000 1.006 150 G CA -0.038 45.087 45.100 0.043 0.000 0.620 150 G HN 0.657 nan 8.290 nan 0.000 0.511 151 A N -1.123 121.744 122.820 0.078 0.000 2.555 151 A HA 0.767 5.087 4.320 -0.000 0.000 0.297 151 A C -1.525 176.166 177.584 0.178 0.000 1.060 151 A CA 0.045 52.145 52.037 0.104 0.000 0.710 151 A CB 1.394 20.448 19.000 0.090 0.000 1.282 151 A HN 1.696 nan 8.150 nan 0.000 0.399 152 F N 2.210 122.120 119.950 -0.067 0.000 2.881 152 F HA 0.436 4.963 4.527 -0.000 0.000 0.348 152 F C 0.126 175.930 175.800 0.006 0.000 1.240 152 F CA -0.118 57.818 58.000 -0.106 0.000 1.130 152 F CB 1.549 40.361 39.000 -0.313 0.000 1.417 152 F HN 0.958 nan 8.300 nan 0.000 0.585 153 V N 6.420 126.127 119.914 -0.345 0.000 5.889 153 V HA -0.283 3.837 4.120 -0.000 0.000 0.209 153 V C 1.067 177.230 176.094 0.115 0.000 0.681 153 V CA 1.332 63.566 62.300 -0.109 0.000 0.547 153 V CB -1.181 30.528 31.823 -0.191 0.000 0.309 153 V HN 0.868 nan 8.190 nan 0.000 0.471 154 E N 0.180 120.431 120.200 0.084 0.000 2.285 154 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 154 E C 1.275 177.887 176.600 0.021 0.000 0.997 154 E CA 0.130 56.584 56.400 0.089 0.000 0.845 154 E CB -0.107 29.631 29.700 0.064 0.000 0.782 154 E HN 0.860 nan 8.360 nan 0.000 0.491 155 N N 3.101 121.775 118.700 -0.044 0.000 2.418 155 N HA -0.046 4.694 4.740 -0.000 0.000 0.277 155 N C -1.590 173.870 175.510 -0.084 0.000 1.317 155 N CA -0.896 52.038 53.050 -0.194 0.000 0.922 155 N CB 1.093 39.209 38.487 -0.619 0.000 1.194 155 N HN -0.100 nan 8.380 nan 0.000 0.485 156 P HA -0.115 nan 4.420 nan 0.000 0.218 156 P C 1.299 178.615 177.300 0.027 0.000 1.149 156 P CA 0.792 63.888 63.100 -0.006 0.000 0.817 156 P CB 0.301 31.991 31.700 -0.016 0.000 0.785 157 S N -1.258 114.435 115.700 -0.012 0.000 2.368 157 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 157 S C 1.826 176.584 174.600 0.263 0.000 1.029 157 S CA 0.736 58.977 58.200 0.069 0.000 0.988 157 S CB -0.854 62.354 63.200 0.013 0.000 0.838 157 S HN -0.164 nan 8.310 nan 0.000 0.462 158 F N 2.067 122.060 119.950 0.071 0.000 2.095 158 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 158 F C 2.350 178.241 175.800 0.152 0.000 1.104 158 F CA 0.968 59.040 58.000 0.119 0.000 1.232 158 F CB -1.184 37.871 39.000 0.092 0.000 0.987 158 F HN 0.261 nan 8.300 nan 0.000 0.475 159 K N -0.130 120.455 120.400 0.309 0.000 2.032 159 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 159 K C 2.274 178.972 176.600 0.165 0.000 1.048 159 K CA 1.478 57.901 56.287 0.227 0.000 0.927 159 K CB -0.313 32.262 32.500 0.125 0.000 0.712 159 K HN 0.096 nan 8.250 nan 0.000 0.441 160 R N 1.385 121.960 120.500 0.126 0.000 2.096 160 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 160 R C 2.221 178.588 176.300 0.111 0.000 1.139 160 R CA 1.947 58.094 56.100 0.079 0.000 0.952 160 R CB -0.073 30.270 30.300 0.071 0.000 0.854 160 R HN 0.314 nan 8.270 nan 0.000 0.436 161 Q N -0.191 119.730 119.800 0.201 0.000 2.119 161 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 161 Q C 2.185 178.379 176.000 0.323 0.000 0.972 161 Q CA 1.536 57.493 55.803 0.258 0.000 0.847 161 Q CB -0.059 28.856 28.738 0.294 0.000 0.903 161 Q HN 0.403 nan 8.270 nan 0.000 0.433 162 I N 0.330 121.090 120.570 0.318 0.000 2.286 162 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 162 I C 2.015 178.208 176.117 0.127 0.000 1.115 162 I CA 1.086 62.533 61.300 0.246 0.000 1.392 162 I CB -0.100 38.058 38.000 0.263 0.000 1.065 162 I HN 0.196 nan 8.210 nan 0.000 0.418 163 I N 0.359 120.908 120.570 -0.035 0.000 2.179 163 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 163 I C 2.423 178.482 176.117 -0.096 0.000 1.088 163 I CA 1.540 62.708 61.300 -0.220 0.000 1.357 163 I CB -0.402 37.426 38.000 -0.287 0.000 1.051 163 I HN 0.209 nan 8.210 nan 0.000 0.409 164 E N 0.682 120.862 120.200 -0.033 0.000 2.058 164 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 164 E C 2.137 178.703 176.600 -0.057 0.000 0.997 164 E CA 1.462 57.846 56.400 -0.028 0.000 0.801 164 E CB -0.082 29.621 29.700 0.006 0.000 0.746 164 E HN 0.323 nan 8.360 nan 0.000 0.450 165 K N -0.231 120.123 120.400 -0.077 0.000 2.062 165 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 165 K C 1.297 177.641 176.600 -0.428 0.000 1.051 165 K CA 1.259 57.373 56.287 -0.288 0.000 0.941 165 K CB 0.072 32.312 32.500 -0.433 0.000 0.719 165 K HN 0.111 nan 8.250 nan 0.000 0.440 166 Y N -1.303 118.974 120.300 -0.039 0.000 2.462 166 Y HA 0.139 4.689 4.550 -0.000 0.000 0.253 166 Y C 1.435 177.327 175.900 -0.015 0.000 1.095 166 Y CA -0.189 57.897 58.100 -0.022 0.000 1.283 166 Y CB 0.971 39.424 38.460 -0.012 0.000 1.138 166 Y HN -0.139 nan 8.280 nan 0.000 0.522 167 V N -1.674 118.270 119.914 0.051 0.000 2.950 167 V HA -0.038 4.082 4.120 -0.000 0.000 0.231 167 V C 1.849 177.932 176.094 -0.018 0.000 1.205 167 V CA 0.207 62.509 62.300 0.003 0.000 1.239 167 V CB -0.259 31.492 31.823 -0.119 0.000 1.050 167 V HN -0.001 nan 8.190 nan 0.000 0.498 168 I N 0.456 120.997 120.570 -0.049 0.000 2.045 168 I HA -0.090 4.080 4.170 -0.000 0.000 0.233 168 I C 0.818 176.919 176.117 -0.026 0.000 1.048 168 I CA 1.712 62.989 61.300 -0.038 0.000 1.313 168 I CB -0.557 37.416 38.000 -0.045 0.000 1.043 168 I HN 0.328 nan 8.210 nan 0.000 0.393 169 D N 1.081 121.460 120.400 -0.034 0.000 2.481 169 D HA 0.426 5.066 4.640 -0.000 0.000 0.246 169 D C -0.586 175.691 176.300 -0.039 0.000 1.109 169 D CA -0.136 53.847 54.000 -0.030 0.000 0.845 169 D CB 1.724 42.508 40.800 -0.027 0.000 1.160 169 D HN 0.286 nan 8.370 nan 0.000 0.534 170 K N 0.000 120.386 120.400 -0.024 0.000 2.780 170 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 170 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 170 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543