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 3pyv_1_L DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 0.667 121.890 121.223 -0.000 0.000 2.257 6 L HA 0.764 5.104 4.340 -0.000 0.000 0.257 6 L C 1.341 178.211 176.870 -0.000 0.000 1.033 6 L CA -1.190 53.650 54.840 -0.000 0.000 0.835 6 L CB 1.092 43.150 42.059 -0.000 0.000 1.398 6 L HN 0.135 nan 8.230 nan 0.000 0.429 7 R N 0.203 120.703 120.500 -0.000 0.000 2.139 7 R HA 0.068 4.408 4.340 -0.000 0.000 0.243 7 R C -1.716 174.584 176.300 -0.000 0.000 1.145 7 R CA 0.956 57.056 56.100 -0.000 0.000 0.976 7 R CB -1.655 28.645 30.300 -0.000 0.000 0.866 7 R HN 0.547 nan 8.270 nan 0.000 0.449 8 P HA 0.114 nan 4.420 nan 0.000 0.271 8 P C -1.072 176.228 177.300 -0.000 0.000 1.233 8 P CA 0.228 63.328 63.100 -0.000 0.000 0.764 8 P CB 0.394 32.094 31.700 -0.000 0.000 0.825 9 N N 2.993 121.692 118.700 -0.000 0.000 2.614 9 N HA -0.151 4.589 4.740 -0.000 0.000 0.276 9 N C -1.857 173.653 175.510 -0.000 0.000 1.119 9 N CA 0.269 53.319 53.050 -0.000 0.000 0.742 9 N CB -0.356 38.130 38.487 -0.000 0.000 0.900 9 N HN 0.370 nan 8.380 nan 0.000 0.549 10 P HA 0.224 nan 4.420 nan 0.000 0.291 10 P C 0.789 178.089 177.300 -0.000 0.000 1.388 10 P CA 0.040 63.140 63.100 -0.000 0.000 1.061 10 P CB 0.310 32.010 31.700 -0.000 0.000 1.534 11 G N 1.481 110.281 108.800 -0.000 0.000 3.026 11 G HA2 0.149 4.109 3.960 -0.000 0.000 0.232 11 G HA3 0.149 4.109 3.960 -0.000 0.000 0.232 11 G C 0.469 175.369 174.900 0.000 0.000 1.241 11 G CA 0.197 45.297 45.100 -0.000 0.000 0.858 11 G HN 0.437 nan 8.290 nan 0.000 0.592 12 A N 0.581 123.401 122.820 0.000 0.000 2.577 12 A HA 0.077 4.397 4.320 -0.000 0.000 0.233 12 A C 1.138 178.722 177.584 0.000 0.000 1.076 12 A CA 0.601 52.638 52.037 0.000 0.000 0.767 12 A CB 0.035 19.036 19.000 0.000 0.000 1.017 12 A HN 0.837 nan 8.150 nan 0.000 0.511 13 N N 0.175 118.875 118.700 0.001 0.000 3.259 13 N HA 0.094 4.834 4.740 -0.000 0.000 0.308 13 N C -0.526 174.985 175.510 0.001 0.000 1.334 13 N CA 0.053 53.103 53.050 0.001 0.000 1.202 13 N CB -0.863 37.625 38.487 0.001 0.000 1.485 13 N HN 0.548 nan 8.380 nan 0.000 0.549 14 K N 0.760 121.160 120.400 0.001 0.000 4.166 14 K HA -0.286 4.034 4.320 -0.000 0.000 0.276 14 K C 0.486 177.086 176.600 0.001 0.000 0.808 14 K CA 0.533 56.821 56.287 0.001 0.000 0.717 14 K CB -0.398 32.103 32.500 0.001 0.000 1.774 14 K HN 0.550 nan 8.250 nan 0.000 0.427 15 R N -0.953 119.548 120.500 0.001 0.000 2.249 15 R HA -0.041 4.299 4.340 -0.000 0.000 0.040 15 R C 0.992 177.293 176.300 0.002 0.000 0.583 15 R CA 0.092 56.193 56.100 0.002 0.000 1.589 15 R CB -0.427 29.874 30.300 0.002 0.000 0.875 15 R HN 0.188 nan 8.270 nan 0.000 0.553 16 R N 2.551 123.052 120.500 0.001 0.000 2.339 16 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 16 R C -0.600 175.700 176.300 0.001 0.000 1.018 16 R CA 0.585 56.685 56.100 0.001 0.000 1.036 16 R CB -0.152 30.149 30.300 0.001 0.000 0.899 16 R HN 0.129 nan 8.270 nan 0.000 0.473 17 K N 2.616 123.017 120.400 0.001 0.000 2.290 17 K HA -0.155 4.165 4.320 -0.000 0.000 0.237 17 K C -0.236 176.365 176.600 0.002 0.000 1.358 17 K CA 0.547 56.834 56.287 0.002 0.000 1.371 17 K CB -0.422 32.080 32.500 0.002 0.000 0.826 17 K HN 0.084 nan 8.250 nan 0.000 0.512 18 R N 1.688 122.189 120.500 0.001 0.000 2.614 18 R HA -0.082 4.258 4.340 -0.000 0.000 0.335 18 R C -0.148 176.152 176.300 0.001 0.000 0.859 18 R CA 0.598 56.699 56.100 0.001 0.000 1.123 18 R CB -0.122 30.179 30.300 0.001 0.000 0.887 18 R HN 0.282 nan 8.270 nan 0.000 0.407 19 V N 0.696 120.611 119.914 0.001 0.000 2.675 19 V HA 0.287 4.407 4.120 -0.000 0.000 0.266 19 V C 0.531 176.624 176.094 -0.001 0.000 0.974 19 V CA -1.143 61.157 62.300 0.000 0.000 0.890 19 V CB 1.432 33.255 31.823 0.001 0.000 1.055 19 V HN 0.766 nan 8.190 nan 0.000 0.477 20 G N 3.622 112.421 108.800 -0.002 0.000 2.569 20 G HA2 0.482 4.442 3.960 -0.000 0.000 0.249 20 G HA3 0.482 4.442 3.960 -0.000 0.000 0.249 20 G C 0.209 175.105 174.900 -0.006 0.000 1.216 20 G CA -0.724 44.374 45.100 -0.004 0.000 0.845 20 G HN 0.951 nan 8.290 nan 0.000 0.568 21 R N 0.242 120.735 120.500 -0.012 0.000 2.459 21 R HA 0.542 4.882 4.340 -0.000 0.000 0.281 21 R C -0.020 176.270 176.300 -0.017 0.000 1.050 21 R CA -0.459 55.630 56.100 -0.018 0.000 1.055 21 R CB 1.066 31.347 30.300 -0.032 0.000 1.045 21 R HN 0.476 nan 8.270 nan 0.000 0.495 22 G N 2.460 111.251 108.800 -0.015 0.000 2.468 22 G HA2 0.385 4.345 3.960 -0.000 0.000 0.315 22 G HA3 0.385 4.345 3.960 -0.000 0.000 0.315 22 G C -2.071 172.818 174.900 -0.019 0.000 1.203 22 G CA -1.527 43.566 45.100 -0.013 0.000 0.962 22 G HN 0.451 nan 8.290 nan 0.000 0.476 23 P HA 0.135 nan 4.420 nan 0.000 0.249 23 P C 1.030 178.319 177.300 -0.019 0.000 1.229 23 P CA 0.203 63.284 63.100 -0.030 0.000 0.788 23 P CB 0.872 32.550 31.700 -0.036 0.000 1.072 24 G N -0.116 108.678 108.800 -0.010 0.000 2.335 24 G HA2 0.428 4.388 3.960 -0.000 0.000 0.314 24 G HA3 0.428 4.388 3.960 -0.000 0.000 0.314 24 G C 0.444 175.344 174.900 0.001 0.000 1.129 24 G CA 0.052 45.150 45.100 -0.004 0.000 0.912 24 G HN 0.134 nan 8.290 nan 0.000 0.443 25 S N 0.688 116.391 115.700 0.005 0.000 4.696 25 S HA 0.435 4.905 4.470 -0.000 0.000 0.185 25 S C 1.625 176.245 174.600 0.033 0.000 1.139 25 S CA 1.097 59.308 58.200 0.018 0.000 1.227 25 S CB -0.071 63.138 63.200 0.016 0.000 1.682 25 S HN 2.205 nan 8.310 nan 0.000 0.551 26 G N 1.192 110.010 108.800 0.030 0.000 2.279 26 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.223 26 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.223 26 G C 0.004 174.962 174.900 0.096 0.000 1.015 26 G CA 0.490 45.619 45.100 0.048 0.000 0.621 26 G HN 1.413 nan 8.290 nan 0.000 0.506 27 H N -1.092 117.973 119.070 -0.008 0.000 3.240 27 H HA 0.564 5.120 4.556 -0.000 0.000 0.329 27 H C 0.528 175.849 175.328 -0.011 0.000 1.024 27 H CA 1.088 57.131 56.048 -0.008 0.000 1.487 27 H CB 0.772 30.530 29.762 -0.007 0.000 1.909 27 H HN 1.395 nan 8.280 nan 0.000 0.465 28 G N 3.901 112.488 108.800 -0.355 0.000 1.695 28 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.089 28 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.089 28 G C -1.395 173.416 174.900 -0.148 0.000 1.061 28 G CA -0.584 44.411 45.100 -0.176 0.000 1.207 28 G HN 0.512 nan 8.290 nan 0.000 0.389 29 K N 1.011 121.358 120.400 -0.088 0.000 2.502 29 K HA 0.807 5.127 4.320 -0.000 0.000 0.254 29 K C 0.041 176.608 176.600 -0.055 0.000 0.947 29 K CA 0.018 56.255 56.287 -0.083 0.000 0.834 29 K CB 2.136 34.581 32.500 -0.090 0.000 1.112 29 K HN 0.435 nan 8.250 nan 0.000 0.427 30 T N -0.433 114.092 114.554 -0.047 0.000 3.364 30 T HA 0.217 4.567 4.350 -0.000 0.000 0.179 30 T C 1.431 176.121 174.700 -0.017 0.000 0.939 30 T CA 0.430 62.512 62.100 -0.030 0.000 1.094 30 T CB -0.263 68.584 68.868 -0.034 0.000 1.532 30 T HN 0.416 nan 8.240 nan 0.000 0.346 31 A N 1.935 124.747 122.820 -0.013 0.000 1.826 31 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 31 A C 1.680 179.260 177.584 -0.006 0.000 1.212 31 A CA 1.751 53.784 52.037 -0.006 0.000 0.605 31 A CB -1.576 17.422 19.000 -0.004 0.000 0.861 31 A HN 0.671 nan 8.150 nan 0.000 0.447 32 T N -1.212 113.339 114.554 -0.005 0.000 2.640 32 T HA 0.315 4.665 4.350 -0.000 0.000 0.316 32 T C 0.549 175.244 174.700 -0.008 0.000 1.036 32 T CA -0.052 62.048 62.100 -0.000 0.000 1.009 32 T CB 0.356 69.228 68.868 0.007 0.000 1.017 32 T HN 0.635 nan 8.240 nan 0.000 0.530 33 R N -0.669 119.830 120.500 -0.003 0.000 2.519 33 R HA 0.429 4.769 4.340 -0.000 0.000 0.244 33 R C 2.139 178.408 176.300 -0.051 0.000 1.241 33 R CA 0.021 56.111 56.100 -0.017 0.000 1.120 33 R CB -0.454 29.847 30.300 0.001 0.000 1.333 33 R HN 0.759 nan 8.270 nan 0.000 0.587 34 G N 0.010 108.752 108.800 -0.096 0.000 2.703 34 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 34 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 34 G C 0.785 175.469 174.900 -0.361 0.000 1.183 34 G CA 1.238 46.203 45.100 -0.225 0.000 0.775 34 G HN 0.663 nan 8.290 nan 0.000 0.615 35 H N -1.522 117.543 119.070 -0.010 0.000 3.615 35 H HA 0.456 5.012 4.556 -0.000 0.000 0.194 35 H C 0.991 176.313 175.328 -0.009 0.000 1.592 35 H CA 0.267 56.309 56.048 -0.010 0.000 1.593 35 H CB 0.585 30.343 29.762 -0.007 0.000 0.736 35 H HN 0.184 nan 8.280 nan 0.000 0.787 36 K N -1.873 118.637 120.400 0.184 0.000 8.138 36 K HA -0.191 4.129 4.320 -0.000 0.000 0.202 36 K C 1.245 177.875 176.600 0.050 0.000 1.582 36 K CA 0.787 57.125 56.287 0.084 0.000 0.960 36 K CB -1.774 30.759 32.500 0.056 0.000 0.376 36 K HN 0.825 nan 8.250 nan 0.000 0.454 37 G N 1.569 110.389 108.800 0.034 0.000 2.328 37 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.256 37 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.256 37 G C 0.549 175.456 174.900 0.012 0.000 1.014 37 G CA 2.650 47.762 45.100 0.020 0.000 0.620 37 G HN 0.741 nan 8.290 nan 0.000 0.530 38 Q N -2.867 116.940 119.800 0.011 0.000 1.678 38 Q HA 0.664 5.004 4.340 -0.000 0.000 0.146 38 Q C -0.246 175.756 176.000 0.003 0.000 0.446 38 Q CA -0.149 55.657 55.803 0.005 0.000 0.743 38 Q CB 0.903 29.642 28.738 0.003 0.000 0.832 38 Q HN 0.213 nan 8.270 nan 0.000 0.227 39 K N -0.456 119.945 120.400 0.002 0.000 3.042 39 K HA 0.074 4.394 4.320 -0.000 0.000 0.351 39 K C -1.246 175.352 176.600 -0.003 0.000 1.227 39 K CA 0.603 56.890 56.287 0.000 0.000 0.969 39 K CB 0.974 33.473 32.500 -0.002 0.000 1.306 39 K HN 0.525 nan 8.250 nan 0.000 0.407 40 S N 1.002 116.701 115.700 -0.003 0.000 3.698 40 S HA -0.185 4.285 4.470 -0.000 0.000 0.338 40 S C -0.732 173.868 174.600 0.001 0.000 1.089 40 S CA 1.233 59.431 58.200 -0.003 0.000 0.991 40 S CB -0.481 62.714 63.200 -0.009 0.000 0.909 40 S HN 0.363 nan 8.310 nan 0.000 0.485 41 R N 0.327 120.831 120.500 0.006 0.000 2.680 41 R HA 0.556 4.896 4.340 -0.000 0.000 0.278 41 R C 0.409 176.717 176.300 0.013 0.000 1.582 41 R CA 0.213 56.320 56.100 0.013 0.000 1.177 41 R CB 0.692 31.002 30.300 0.017 0.000 1.232 41 R HN 0.342 nan 8.270 nan 0.000 0.528 42 S N -1.488 114.220 115.700 0.013 0.000 3.294 42 S HA 0.124 4.594 4.470 -0.000 0.000 0.195 42 S C 0.991 175.597 174.600 0.010 0.000 0.943 42 S CA 0.162 58.368 58.200 0.010 0.000 1.266 42 S CB 0.502 63.706 63.200 0.007 0.000 1.152 42 S HN 0.466 nan 8.310 nan 0.000 0.386 43 G N 0.497 109.303 108.800 0.011 0.000 3.293 43 G HA2 0.591 4.551 3.960 -0.000 0.000 0.157 43 G HA3 0.591 4.551 3.960 -0.000 0.000 0.157 43 G C 0.304 175.212 174.900 0.013 0.000 1.298 43 G CA 0.639 45.746 45.100 0.011 0.000 0.831 43 G HN 1.420 nan 8.290 nan 0.000 0.902 44 G N -0.703 108.104 108.800 0.013 0.000 2.320 44 G HA2 0.506 4.466 3.960 -0.000 0.000 0.297 44 G HA3 0.506 4.466 3.960 -0.000 0.000 0.297 44 G C -2.354 172.553 174.900 0.012 0.000 1.344 44 G CA -0.400 44.710 45.100 0.015 0.000 0.851 44 G HN 0.792 nan 8.290 nan 0.000 0.567 45 L N -0.341 120.891 121.223 0.015 0.000 2.424 45 L HA 0.638 4.978 4.340 -0.000 0.000 0.258 45 L C 1.371 178.253 176.870 0.021 0.000 0.995 45 L CA -0.888 53.958 54.840 0.009 0.000 0.821 45 L CB 2.104 44.166 42.059 0.005 0.000 1.383 45 L HN 0.728 nan 8.230 nan 0.000 0.410 46 K N 1.355 121.761 120.400 0.009 0.000 2.015 46 K HA -0.235 4.085 4.320 -0.000 0.000 0.216 46 K C 0.897 177.561 176.600 0.106 0.000 1.052 46 K CA 2.929 59.231 56.287 0.024 0.000 0.937 46 K CB -0.015 32.446 32.500 -0.064 0.000 0.719 46 K HN 0.800 nan 8.250 nan 0.000 0.446 47 D N -3.092 117.377 120.400 0.114 0.000 2.871 47 D HA 0.102 4.742 4.640 -0.000 0.000 0.291 47 D C -1.413 174.936 176.300 0.082 0.000 1.150 47 D CA -0.383 53.706 54.000 0.148 0.000 0.999 47 D CB 0.295 41.253 40.800 0.262 0.000 1.452 47 D HN 0.183 nan 8.370 nan 0.000 0.465 48 P HA 0.209 nan 4.420 nan 0.000 0.282 48 P C 0.774 178.117 177.300 0.073 0.000 1.327 48 P CA -0.069 63.073 63.100 0.069 0.000 0.949 48 P CB 0.342 32.061 31.700 0.031 0.000 1.445 49 R N 1.376 121.911 120.500 0.058 0.000 0.828 49 R HA -0.064 4.276 4.340 -0.000 0.000 0.058 49 R C 1.837 178.179 176.300 0.070 0.000 0.432 49 R CA 0.226 56.354 56.100 0.046 0.000 2.121 49 R CB -1.324 28.991 30.300 0.026 0.000 0.470 49 R HN -0.194 nan 8.270 nan 0.000 0.799 50 R N 0.630 121.158 120.500 0.047 0.000 2.346 50 R HA -0.255 4.085 4.340 -0.000 0.000 0.244 50 R C 1.370 177.765 176.300 0.158 0.000 1.074 50 R CA 2.145 58.274 56.100 0.048 0.000 0.910 50 R CB -0.881 29.396 30.300 -0.037 0.000 0.970 50 R HN 0.494 nan 8.270 nan 0.000 0.432 51 F N 1.113 121.061 119.950 -0.004 0.000 2.360 51 F HA 0.207 4.734 4.527 -0.000 0.000 0.194 51 F C 0.576 176.373 175.800 -0.005 0.000 0.766 51 F CA -0.643 57.355 58.000 -0.004 0.000 1.061 51 F CB -1.174 37.824 39.000 -0.004 0.000 2.226 51 F HN 0.021 nan 8.300 nan 0.000 0.684 52 E N 0.603 120.845 120.200 0.070 0.000 2.249 52 E HA -0.133 4.217 4.350 -0.000 0.000 0.335 52 E C 0.949 177.530 176.600 -0.033 0.000 0.669 52 E CA 0.652 56.983 56.400 -0.116 0.000 1.245 52 E CB -0.461 29.176 29.700 -0.105 0.000 0.550 52 E HN 0.664 nan 8.360 nan 0.000 0.426 53 G N 3.138 111.911 108.800 -0.046 0.000 2.396 53 G HA2 0.148 4.108 3.960 -0.000 0.000 0.214 53 G HA3 0.148 4.108 3.960 -0.000 0.000 0.214 53 G C 1.119 175.983 174.900 -0.060 0.000 1.166 53 G CA 0.669 45.751 45.100 -0.030 0.000 0.793 53 G HN 1.073 nan 8.290 nan 0.000 0.533 54 G N -0.705 108.032 108.800 -0.104 0.000 2.211 54 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.201 54 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.201 54 G C 0.507 175.353 174.900 -0.089 0.000 0.997 54 G CA 0.788 45.828 45.100 -0.100 0.000 0.652 54 G HN 0.965 nan 8.290 nan 0.000 0.500 55 R N -0.786 119.668 120.500 -0.077 0.000 3.278 55 R HA 0.713 5.053 4.340 -0.000 0.000 0.256 55 R C -0.116 176.164 176.300 -0.033 0.000 1.230 55 R CA 0.232 56.304 56.100 -0.047 0.000 1.006 55 R CB 0.001 30.284 30.300 -0.028 0.000 1.440 55 R HN 0.770 nan 8.270 nan 0.000 0.449 56 S N 1.243 116.936 115.700 -0.011 0.000 2.443 56 S HA 0.039 4.509 4.470 -0.000 0.000 0.284 56 S C 0.346 174.959 174.600 0.022 0.000 1.206 56 S CA 0.078 58.284 58.200 0.010 0.000 1.074 56 S CB 0.014 63.220 63.200 0.010 0.000 0.963 56 S HN 0.549 nan 8.310 nan 0.000 0.501 57 T N 3.287 117.870 114.554 0.049 0.000 2.680 57 T HA 0.025 4.375 4.350 -0.000 0.000 0.314 57 T C 1.114 175.843 174.700 0.048 0.000 1.045 57 T CA 0.362 62.503 62.100 0.069 0.000 1.025 57 T CB 0.444 69.392 68.868 0.133 0.000 1.000 57 T HN 0.732 nan 8.240 nan 0.000 0.535 58 T N 2.140 116.723 114.554 0.048 0.000 3.434 58 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 58 T C 1.068 175.786 174.700 0.030 0.000 1.050 58 T CA -0.043 62.076 62.100 0.032 0.000 0.952 58 T CB -1.286 67.598 68.868 0.027 0.000 1.046 58 T HN 0.506 nan 8.240 nan 0.000 0.590 59 L N -1.408 119.837 121.223 0.036 0.000 2.928 59 L HA 0.462 4.802 4.340 -0.000 0.000 0.236 59 L C 1.432 178.315 176.870 0.023 0.000 1.290 59 L CA -0.097 54.759 54.840 0.026 0.000 1.099 59 L CB -0.460 41.614 42.059 0.025 0.000 1.437 59 L HN 0.234 nan 8.230 nan 0.000 0.493 60 M N 0.421 120.034 119.600 0.021 0.000 2.279 60 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 60 M C 1.064 177.371 176.300 0.012 0.000 1.062 60 M CA 1.198 56.507 55.300 0.016 0.000 1.099 60 M CB -0.103 32.505 32.600 0.014 0.000 1.394 60 M HN 0.564 nan 8.290 nan 0.000 0.426 61 R N 1.748 122.255 120.500 0.011 0.000 2.995 61 R HA 0.372 4.712 4.340 -0.000 0.000 0.287 61 R C -0.360 175.944 176.300 0.006 0.000 1.168 61 R CA 0.071 56.176 56.100 0.008 0.000 1.183 61 R CB -0.314 29.990 30.300 0.007 0.000 1.157 61 R HN 0.158 nan 8.270 nan 0.000 0.577 62 L N -3.646 117.580 121.223 0.004 0.000 2.505 62 L HA 0.533 4.873 4.340 -0.000 0.000 0.266 62 L C -2.596 174.275 176.870 0.002 0.000 0.954 62 L CA -2.379 52.463 54.840 0.003 0.000 0.852 62 L CB 0.928 42.989 42.059 0.004 0.000 1.282 62 L HN 0.471 nan 8.230 nan 0.000 0.403 63 P HA 0.159 nan 4.420 nan 0.000 0.258 63 P C 0.333 177.633 177.300 -0.000 0.000 1.187 63 P CA 0.184 63.284 63.100 -0.001 0.000 0.767 63 P CB 1.121 32.820 31.700 -0.002 0.000 0.770 64 K N 2.495 122.895 120.400 -0.000 0.000 2.313 64 K HA 0.052 4.372 4.320 -0.000 0.000 0.197 64 K C 0.499 177.099 176.600 -0.000 0.000 1.061 64 K CA -0.087 56.201 56.287 0.000 0.000 0.980 64 K CB 0.279 32.780 32.500 0.001 0.000 0.888 64 K HN 0.069 nan 8.250 nan 0.000 0.502 65 R N 2.087 122.587 120.500 -0.001 0.000 4.147 65 R HA -0.040 4.300 4.340 -0.000 0.000 0.153 65 R C 0.095 176.394 176.300 -0.001 0.000 1.702 65 R CA 0.099 56.198 56.100 -0.001 0.000 1.241 65 R CB -1.690 28.608 30.300 -0.003 0.000 1.210 65 R HN 0.265 nan 8.270 nan 0.000 0.648 66 G N 0.611 109.411 108.800 -0.001 0.000 2.464 66 G HA2 0.093 4.053 3.960 -0.000 0.000 0.231 66 G HA3 0.093 4.053 3.960 -0.000 0.000 0.231 66 G C 0.068 174.968 174.900 -0.001 0.000 1.267 66 G CA -0.324 44.776 45.100 -0.000 0.000 0.863 66 G HN 0.649 nan 8.290 nan 0.000 0.559 67 M N 0.385 119.984 119.600 -0.001 0.000 3.691 67 M HA -0.209 4.271 4.480 -0.000 0.000 0.163 67 M C 1.474 177.773 176.300 -0.003 0.000 1.457 67 M CA 0.950 56.249 55.300 -0.002 0.000 0.984 67 M CB -0.657 31.943 32.600 -0.001 0.000 1.313 67 M HN 0.972 nan 8.290 nan 0.000 0.471 68 Q N 0.250 120.048 119.800 -0.004 0.000 2.200 68 Q HA 0.488 4.828 4.340 -0.000 0.000 0.197 68 Q C 1.047 177.043 176.000 -0.006 0.000 0.953 68 Q CA 0.768 56.568 55.803 -0.005 0.000 0.851 68 Q CB 0.516 29.251 28.738 -0.006 0.000 0.938 68 Q HN 0.718 nan 8.270 nan 0.000 0.488 69 G N -0.803 107.994 108.800 -0.006 0.000 2.731 69 G HA2 0.517 4.477 3.960 -0.000 0.000 0.309 69 G HA3 0.517 4.477 3.960 -0.000 0.000 0.309 69 G C -1.859 173.037 174.900 -0.006 0.000 1.273 69 G CA -0.546 44.550 45.100 -0.007 0.000 0.798 69 G HN 0.126 nan 8.290 nan 0.000 0.509 70 Q N -1.787 118.009 119.800 -0.007 0.000 2.837 70 Q HA 0.272 4.612 4.340 -0.000 0.000 0.239 70 Q C 0.560 176.555 176.000 -0.007 0.000 1.001 70 Q CA -0.227 55.572 55.803 -0.006 0.000 0.960 70 Q CB 1.279 30.014 28.738 -0.006 0.000 1.923 70 Q HN 0.648 nan 8.270 nan 0.000 0.471 71 V N 2.518 122.427 119.914 -0.007 0.000 2.278 71 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 71 V C -0.907 175.182 176.094 -0.009 0.000 1.062 71 V CA 2.337 64.632 62.300 -0.008 0.000 1.038 71 V CB -1.414 30.405 31.823 -0.007 0.000 0.646 71 V HN 0.794 nan 8.190 nan 0.000 0.447 72 P HA 0.274 nan 4.420 nan 0.000 0.251 72 P C 0.970 178.263 177.300 -0.013 0.000 1.223 72 P CA 1.234 64.328 63.100 -0.011 0.000 0.796 72 P CB 0.251 31.944 31.700 -0.011 0.000 1.068 73 G N 0.596 109.389 108.800 -0.012 0.000 2.523 73 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.271 73 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.271 73 G C -0.275 174.616 174.900 -0.014 0.000 1.146 73 G CA -0.104 44.988 45.100 -0.012 0.000 0.961 73 G HN 0.416 nan 8.290 nan 0.000 0.549 74 E N 1.321 121.511 120.200 -0.017 0.000 2.558 74 E HA 0.315 4.665 4.350 -0.000 0.000 0.255 74 E C 0.504 177.091 176.600 -0.022 0.000 0.968 74 E CA 0.053 56.442 56.400 -0.019 0.000 0.939 74 E CB -0.009 29.677 29.700 -0.023 0.000 0.921 74 E HN 0.816 nan 8.360 nan 0.000 0.477 75 I N 2.589 123.147 120.570 -0.020 0.000 2.301 75 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 75 I C 0.302 176.399 176.117 -0.032 0.000 1.046 75 I CA -1.100 60.186 61.300 -0.022 0.000 1.282 75 I CB 0.596 38.587 38.000 -0.014 0.000 1.409 75 I HN 0.216 nan 8.210 nan 0.000 0.484 76 K N 6.260 126.633 120.400 -0.045 0.000 2.527 76 K HA 0.380 4.700 4.320 -0.000 0.000 0.278 76 K C -0.081 176.482 176.600 -0.062 0.000 0.981 76 K CA 0.392 56.638 56.287 -0.068 0.000 1.009 76 K CB 0.384 32.833 32.500 -0.084 0.000 0.895 76 K HN 0.926 nan 8.250 nan 0.000 0.493 77 R N 2.327 122.781 120.500 -0.077 0.000 2.979 77 R HA 0.250 4.590 4.340 -0.000 0.000 0.245 77 R C -2.921 173.344 176.300 -0.058 0.000 1.104 77 R CA -1.481 54.590 56.100 -0.050 0.000 1.056 77 R CB -0.088 30.208 30.300 -0.007 0.000 1.265 77 R HN 0.323 nan 8.270 nan 0.000 0.470 78 P HA -0.003 nan 4.420 nan 0.000 0.256 78 P C -0.911 176.346 177.300 -0.070 0.000 1.173 78 P CA 0.200 63.264 63.100 -0.060 0.000 0.768 78 P CB 0.391 32.098 31.700 0.011 0.000 0.758 79 R N 2.733 123.161 120.500 -0.119 0.000 2.540 79 R HA 0.547 4.887 4.340 -0.000 0.000 0.287 79 R C -0.608 175.579 176.300 -0.188 0.000 0.980 79 R CA -0.591 55.483 56.100 -0.043 0.000 0.966 79 R CB 1.028 31.319 30.300 -0.015 0.000 1.106 79 R HN 0.406 nan 8.270 nan 0.000 0.480 80 Y N 0.612 120.910 120.300 -0.002 0.000 2.364 80 Y HA 0.193 4.743 4.550 -0.000 0.000 0.340 80 Y C -0.007 175.884 175.900 -0.015 0.000 0.975 80 Y CA -0.842 57.247 58.100 -0.019 0.000 1.089 80 Y CB 2.131 40.582 38.460 -0.015 0.000 1.192 80 Y HN 0.448 nan 8.280 nan 0.000 0.454 81 Q N 2.510 122.362 119.800 0.087 0.000 2.360 81 Q HA 0.443 4.783 4.340 -0.000 0.000 0.254 81 Q C -0.005 176.031 176.000 0.060 0.000 0.975 81 Q CA -0.487 55.349 55.803 0.055 0.000 0.912 81 Q CB 1.113 29.862 28.738 0.018 0.000 1.212 81 Q HN 0.865 nan 8.270 nan 0.000 0.452 82 G N 2.959 111.790 108.800 0.052 0.000 2.335 82 G HA2 0.341 4.301 3.960 -0.000 0.000 0.268 82 G HA3 0.341 4.301 3.960 -0.000 0.000 0.268 82 G C -0.986 173.930 174.900 0.027 0.000 1.228 82 G CA -0.190 44.932 45.100 0.037 0.000 0.968 82 G HN 0.598 nan 8.290 nan 0.000 0.459 83 V N 4.372 124.299 119.914 0.021 0.000 2.487 83 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 83 V C -0.090 176.020 176.094 0.027 0.000 1.028 83 V CA -1.360 60.955 62.300 0.025 0.000 0.860 83 V CB 1.414 33.256 31.823 0.030 0.000 0.991 83 V HN 0.741 nan 8.190 nan 0.000 0.427 84 N N 4.893 123.615 118.700 0.036 0.000 2.525 84 N HA 0.268 5.008 4.740 -0.000 0.000 0.271 84 N C 0.883 176.425 175.510 0.053 0.000 1.194 84 N CA -0.191 52.883 53.050 0.040 0.000 0.964 84 N CB 1.536 40.046 38.487 0.037 0.000 1.126 84 N HN 0.857 nan 8.380 nan 0.000 0.452 85 L N 0.903 122.159 121.223 0.054 0.000 2.627 85 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 85 L C 1.573 178.477 176.870 0.056 0.000 1.150 85 L CA 0.271 55.147 54.840 0.059 0.000 0.917 85 L CB -0.288 41.808 42.059 0.062 0.000 1.104 85 L HN 0.505 nan 8.230 nan 0.000 0.445 86 K N -1.194 119.238 120.400 0.054 0.000 2.186 86 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 86 K C 0.916 177.558 176.600 0.070 0.000 1.052 86 K CA 0.768 57.086 56.287 0.052 0.000 0.965 86 K CB -0.033 32.492 32.500 0.040 0.000 0.746 86 K HN 0.093 nan 8.250 nan 0.000 0.457 87 D N 0.425 120.874 120.400 0.081 0.000 2.340 87 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 87 D C 1.280 177.699 176.300 0.199 0.000 1.039 87 D CA 0.139 54.201 54.000 0.104 0.000 0.866 87 D CB 0.403 41.247 40.800 0.073 0.000 0.913 87 D HN 0.104 nan 8.370 nan 0.000 0.523 88 L N 0.791 122.120 121.223 0.176 0.000 2.127 88 L HA 0.103 4.443 4.340 -0.000 0.000 0.203 88 L C 2.334 179.301 176.870 0.162 0.000 1.080 88 L CA 0.897 55.853 54.840 0.192 0.000 0.768 88 L CB -1.032 41.057 42.059 0.051 0.000 0.924 88 L HN -0.070 nan 8.230 nan 0.000 0.444 89 A N -0.557 122.329 122.820 0.110 0.000 2.093 89 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 89 A C 2.358 180.048 177.584 0.177 0.000 1.162 89 A CA 1.747 53.838 52.037 0.089 0.000 0.655 89 A CB -0.843 18.196 19.000 0.065 0.000 0.805 89 A HN 0.442 nan 8.150 nan 0.000 0.461 90 R N -1.157 119.520 120.500 0.294 0.000 2.371 90 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 90 R C -0.180 176.426 176.300 0.511 0.000 1.132 90 R CA 1.354 57.642 56.100 0.314 0.000 1.027 90 R CB -0.327 30.072 30.300 0.166 0.000 0.848 90 R HN 0.638 nan 8.270 nan 0.000 0.479 91 F N -4.029 115.927 119.950 0.009 0.000 3.122 91 F HA 0.576 5.103 4.527 -0.000 0.000 0.325 91 F C -1.690 174.115 175.800 0.009 0.000 1.162 91 F CA -2.108 55.897 58.000 0.008 0.000 0.876 91 F CB 0.663 39.667 39.000 0.007 0.000 1.429 91 F HN -0.344 nan 8.300 nan 0.000 0.484 92 E N 0.042 120.274 120.200 0.053 0.000 2.278 92 E HA 0.624 4.974 4.350 -0.000 0.000 0.272 92 E C -0.134 176.441 176.600 -0.042 0.000 0.890 92 E CA 0.071 56.437 56.400 -0.056 0.000 0.770 92 E CB 1.872 31.570 29.700 -0.003 0.000 1.212 92 E HN 1.158 nan 8.360 nan 0.000 0.415 93 G N 2.930 111.671 108.800 -0.099 0.000 2.530 93 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.081 93 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.081 93 G C -1.199 173.651 174.900 -0.084 0.000 1.062 93 G CA -0.550 44.516 45.100 -0.056 0.000 1.108 93 G HN 0.326 nan 8.290 nan 0.000 0.466 94 E N 0.843 121.005 120.200 -0.064 0.000 2.518 94 E HA 0.476 4.826 4.350 -0.000 0.000 0.240 94 E C -0.069 176.499 176.600 -0.054 0.000 0.996 94 E CA -0.633 55.733 56.400 -0.057 0.000 0.768 94 E CB 1.300 30.986 29.700 -0.024 0.000 1.329 94 E HN 0.798 nan 8.360 nan 0.000 0.408 95 V N 1.956 121.802 119.914 -0.113 0.000 2.521 95 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 95 V C 0.063 176.151 176.094 -0.009 0.000 1.034 95 V CA 0.150 62.406 62.300 -0.073 0.000 1.045 95 V CB 0.623 32.332 31.823 -0.190 0.000 0.974 95 V HN 0.621 nan 8.190 nan 0.000 0.480 96 T N 1.593 116.164 114.554 0.029 0.000 2.868 96 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 96 T C -2.205 172.508 174.700 0.023 0.000 1.224 96 T CA -1.604 60.501 62.100 0.008 0.000 1.012 96 T CB 2.031 70.900 68.868 0.002 0.000 1.221 96 T HN 0.325 nan 8.240 nan 0.000 0.499 97 P HA -0.199 nan 4.420 nan 0.000 0.217 97 P C 1.485 178.803 177.300 0.031 0.000 1.158 97 P CA 1.743 64.860 63.100 0.027 0.000 0.887 97 P CB 0.086 31.815 31.700 0.049 0.000 0.792 98 E N -0.552 119.661 120.200 0.022 0.000 2.108 98 E HA -0.232 4.118 4.350 -0.000 0.000 0.203 98 E C 1.749 178.370 176.600 0.035 0.000 1.022 98 E CA 1.641 58.055 56.400 0.024 0.000 0.823 98 E CB -1.231 28.481 29.700 0.019 0.000 0.744 98 E HN 0.044 nan 8.360 nan 0.000 0.456 99 L N -0.331 120.926 121.223 0.058 0.000 2.044 99 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 99 L C 2.251 179.168 176.870 0.078 0.000 1.075 99 L CA 1.086 55.979 54.840 0.088 0.000 0.747 99 L CB -0.641 41.517 42.059 0.165 0.000 0.903 99 L HN 0.271 nan 8.230 nan 0.000 0.435 100 L N -1.251 120.030 121.223 0.095 0.000 2.187 100 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 100 L C 2.549 179.434 176.870 0.026 0.000 1.100 100 L CA 1.400 56.286 54.840 0.078 0.000 0.765 100 L CB -1.364 40.747 42.059 0.087 0.000 0.904 100 L HN 0.204 nan 8.230 nan 0.000 0.437 101 V N -0.202 119.725 119.914 0.022 0.000 2.685 101 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 101 V C 2.744 178.838 176.094 -0.000 0.000 1.054 101 V CA 0.946 63.250 62.300 0.007 0.000 1.076 101 V CB -0.117 31.711 31.823 0.009 0.000 0.725 101 V HN 0.430 nan 8.190 nan 0.000 0.467 102 R N 0.889 121.392 120.500 0.005 0.000 2.226 102 R HA -0.032 4.308 4.340 -0.000 0.000 0.246 102 R C 0.382 176.671 176.300 -0.018 0.000 1.161 102 R CA 1.464 57.563 56.100 -0.001 0.000 0.997 102 R CB -0.192 30.113 30.300 0.009 0.000 0.870 102 R HN 0.588 nan 8.270 nan 0.000 0.465 103 A N -1.715 121.086 122.820 -0.032 0.000 2.498 103 A HA 0.502 4.822 4.320 -0.000 0.000 0.305 103 A C -0.008 177.529 177.584 -0.078 0.000 1.031 103 A CA -0.322 51.682 52.037 -0.056 0.000 0.998 103 A CB 0.779 19.735 19.000 -0.074 0.000 1.429 103 A HN 0.390 nan 8.150 nan 0.000 0.387 104 G N 0.529 109.294 108.800 -0.058 0.000 1.676 104 G HA2 0.298 4.258 3.960 -0.000 0.000 0.199 104 G HA3 0.298 4.258 3.960 -0.000 0.000 0.199 104 G C -0.315 174.566 174.900 -0.030 0.000 1.990 104 G CA 0.613 45.676 45.100 -0.061 0.000 1.393 104 G HN 1.904 nan 8.290 nan 0.000 0.449 105 L N 0.130 121.344 121.223 -0.015 0.000 3.425 105 L HA 0.671 5.011 4.340 -0.000 0.000 0.330 105 L C 0.840 177.716 176.870 0.010 0.000 1.317 105 L CA -0.276 54.564 54.840 0.000 0.000 0.940 105 L CB 0.457 42.521 42.059 0.007 0.000 1.378 105 L HN 0.469 nan 8.230 nan 0.000 0.611 106 L N 0.456 121.684 121.223 0.008 0.000 2.924 106 L HA 0.424 4.764 4.340 -0.000 0.000 0.172 106 L C 0.110 176.982 176.870 0.003 0.000 1.292 106 L CA 0.446 55.292 54.840 0.010 0.000 0.870 106 L CB 0.377 42.444 42.059 0.014 0.000 1.305 106 L HN 0.455 nan 8.230 nan 0.000 0.535 107 K N 1.468 121.869 120.400 0.001 0.000 4.215 107 K HA -0.131 4.189 4.320 -0.000 0.000 0.318 107 K C 0.433 177.034 176.600 0.001 0.000 1.077 107 K CA 0.694 56.981 56.287 0.000 0.000 0.979 107 K CB -1.010 31.490 32.500 -0.001 0.000 1.497 107 K HN 0.464 nan 8.250 nan 0.000 0.436 108 K N -3.302 117.100 120.400 0.004 0.000 3.510 108 K HA -0.236 4.084 4.320 -0.000 0.000 0.312 108 K C 0.692 177.302 176.600 0.017 0.000 1.271 108 K CA 1.745 58.040 56.287 0.013 0.000 1.002 108 K CB -2.260 30.249 32.500 0.014 0.000 1.262 108 K HN 0.793 nan 8.250 nan 0.000 0.424 109 G N 1.834 110.633 108.800 -0.001 0.000 2.369 109 G HA2 0.021 3.981 3.960 -0.000 0.000 0.287 109 G HA3 0.021 3.981 3.960 -0.000 0.000 0.287 109 G C 0.737 175.610 174.900 -0.046 0.000 1.009 109 G CA 0.228 45.320 45.100 -0.013 0.000 1.393 109 G HN 0.303 nan 8.290 nan 0.000 0.432 110 Y N 2.187 122.369 120.300 -0.196 0.000 2.321 110 Y HA -0.231 4.319 4.550 0.000 0.000 0.277 110 Y C 1.384 176.989 175.900 -0.490 0.000 1.237 110 Y CA 1.594 59.526 58.100 -0.280 0.000 1.278 110 Y CB 0.095 38.387 38.460 -0.281 0.000 0.966 110 Y HN 0.441 nan 8.280 nan 0.000 0.557 111 R N -0.157 120.027 120.500 -0.526 0.000 2.538 111 R HA 0.385 4.725 4.340 -0.000 0.000 0.292 111 R C -1.767 174.397 176.300 -0.226 0.000 1.008 111 R CA -0.644 54.955 56.100 -0.836 0.000 0.896 111 R CB 1.238 30.762 30.300 -1.293 0.000 1.187 111 R HN 0.170 nan 8.270 nan 0.000 0.440 112 L N 2.921 124.234 121.223 0.149 0.000 2.290 112 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 112 L C -0.516 176.425 176.870 0.119 0.000 1.078 112 L CA -0.198 54.730 54.840 0.146 0.000 0.815 112 L CB 0.573 42.704 42.059 0.120 0.000 1.162 112 L HN 0.552 nan 8.230 nan 0.000 0.435 113 K N 5.574 126.000 120.400 0.044 0.000 2.579 113 K HA 0.425 4.745 4.320 -0.000 0.000 0.250 113 K C -1.328 175.205 176.600 -0.111 0.000 0.952 113 K CA -0.706 55.551 56.287 -0.049 0.000 0.857 113 K CB 1.004 33.532 32.500 0.046 0.000 1.123 113 K HN 0.424 nan 8.250 nan 0.000 0.433 114 I N 4.717 125.129 120.570 -0.263 0.000 2.440 114 I HA 0.470 4.640 4.170 -0.000 0.000 0.294 114 I C -0.555 175.554 176.117 -0.014 0.000 0.995 114 I CA -0.732 60.494 61.300 -0.124 0.000 1.306 114 I CB 0.813 38.747 38.000 -0.110 0.000 1.407 114 I HN 0.498 nan 8.210 nan 0.000 0.501 115 L N 2.451 123.695 121.223 0.035 0.000 2.869 115 L HA 1.019 5.359 4.340 -0.000 0.000 0.265 115 L C 0.067 176.966 176.870 0.049 0.000 1.011 115 L CA -0.182 54.690 54.840 0.054 0.000 0.913 115 L CB 0.960 43.038 42.059 0.032 0.000 1.490 115 L HN 1.104 nan 8.230 nan 0.000 0.410 116 G N -0.204 108.624 108.800 0.047 0.000 2.509 116 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.259 116 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.259 116 G C -0.199 174.720 174.900 0.033 0.000 1.169 116 G CA 0.281 45.402 45.100 0.035 0.000 0.953 116 G HN 1.061 nan 8.290 nan 0.000 0.563 117 E N 1.303 121.520 120.200 0.028 0.000 2.425 117 E HA 0.418 4.768 4.350 -0.000 0.000 0.258 117 E C 0.813 177.430 176.600 0.029 0.000 1.151 117 E CA 0.817 57.232 56.400 0.026 0.000 0.958 117 E CB 0.362 30.076 29.700 0.022 0.000 0.968 117 E HN 2.158 nan 8.360 nan 0.000 0.451 118 G N 1.095 109.911 108.800 0.025 0.000 2.710 118 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.668 118 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.668 118 G C -1.030 173.885 174.900 0.024 0.000 1.320 118 G CA -0.823 44.293 45.100 0.027 0.000 0.860 118 G HN 0.429 nan 8.290 nan 0.000 0.538 119 E N -0.125 120.089 120.200 0.023 0.000 2.166 119 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 119 E C 0.429 177.039 176.600 0.017 0.000 0.941 119 E CA -0.150 56.260 56.400 0.017 0.000 0.784 119 E CB 1.853 31.561 29.700 0.014 0.000 1.115 119 E HN 1.257 nan 8.360 nan 0.000 0.399 120 A N 3.435 126.263 122.820 0.012 0.000 2.396 120 A HA 0.195 4.515 4.320 -0.000 0.000 0.279 120 A C 0.052 177.633 177.584 -0.005 0.000 1.165 120 A CA -0.434 51.608 52.037 0.008 0.000 0.824 120 A CB -0.021 18.984 19.000 0.009 0.000 1.100 120 A HN 0.235 nan 8.150 nan 0.000 0.516 121 K N 3.419 123.811 120.400 -0.014 0.000 2.416 121 K HA 0.293 4.613 4.320 -0.000 0.000 0.283 121 K C -2.604 173.975 176.600 -0.036 0.000 1.037 121 K CA -1.770 54.502 56.287 -0.026 0.000 0.995 121 K CB 0.106 32.582 32.500 -0.041 0.000 0.938 121 K HN 0.346 nan 8.250 nan 0.000 0.475 122 P HA 0.014 nan 4.420 nan 0.000 0.259 122 P C -0.842 176.432 177.300 -0.043 0.000 1.211 122 P CA 0.260 63.340 63.100 -0.033 0.000 0.810 122 P CB 0.070 31.755 31.700 -0.026 0.000 0.815 123 L N -0.331 120.863 121.223 -0.048 0.000 3.020 123 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 123 L C -1.330 175.512 176.870 -0.047 0.000 1.018 123 L CA -1.326 53.480 54.840 -0.057 0.000 0.950 123 L CB 1.577 43.584 42.059 -0.088 0.000 1.510 123 L HN -0.103 nan 8.230 nan 0.000 0.404 124 K N 0.799 121.173 120.400 -0.043 0.000 2.382 124 K HA 0.486 4.806 4.320 -0.000 0.000 0.275 124 K C -0.950 175.640 176.600 -0.016 0.000 1.009 124 K CA -0.052 56.220 56.287 -0.025 0.000 0.970 124 K CB 1.578 34.065 32.500 -0.023 0.000 0.934 124 K HN 0.478 nan 8.250 nan 0.000 0.479 125 V N 5.050 124.986 119.914 0.038 0.000 2.675 125 V HA 0.132 4.252 4.120 -0.000 0.000 0.266 125 V C -0.917 175.278 176.094 0.168 0.000 0.974 125 V CA -0.742 61.604 62.300 0.076 0.000 0.890 125 V CB 1.404 33.294 31.823 0.111 0.000 1.055 125 V HN 0.479 nan 8.190 nan 0.000 0.477 126 V N 6.288 126.245 119.914 0.073 0.000 2.775 126 V HA 0.909 5.029 4.120 -0.000 0.000 0.299 126 V C 0.701 176.764 176.094 -0.052 0.000 1.062 126 V CA 1.021 63.353 62.300 0.053 0.000 1.063 126 V CB 1.467 33.278 31.823 -0.020 0.000 0.994 126 V HN 1.420 nan 8.190 nan 0.000 0.483 127 A N 3.216 125.958 122.820 -0.131 0.000 2.515 127 A HA 0.564 4.884 4.320 -0.000 0.000 0.292 127 A C -0.365 177.043 177.584 -0.293 0.000 1.065 127 A CA -0.444 51.404 52.037 -0.314 0.000 0.641 127 A CB 0.498 19.206 19.000 -0.486 0.000 1.306 127 A HN 0.872 nan 8.150 nan 0.000 0.441 128 H N -0.084 118.932 119.070 -0.090 0.000 2.539 128 H HA 0.594 5.150 4.556 -0.000 0.000 0.267 128 H C 0.575 175.969 175.328 0.111 0.000 0.982 128 H CA 1.419 57.500 56.048 0.055 0.000 1.146 128 H CB 0.497 30.314 29.762 0.092 0.000 1.382 128 H HN 1.178 nan 8.280 nan 0.000 0.577 129 A N -0.247 122.579 122.820 0.010 0.000 2.571 129 A HA 0.475 4.795 4.320 -0.000 0.000 0.296 129 A C -1.769 175.665 177.584 -0.251 0.000 1.005 129 A CA -0.819 51.213 52.037 -0.008 0.000 0.682 129 A CB 0.298 19.258 19.000 -0.067 0.000 1.292 129 A HN 0.092 nan 8.150 nan 0.000 0.420 130 F N 0.355 120.306 119.950 0.002 0.000 2.611 130 F HA 0.738 5.265 4.527 -0.000 0.000 0.324 130 F C 0.984 176.775 175.800 -0.015 0.000 1.061 130 F CA -0.636 57.364 58.000 -0.000 0.000 0.954 130 F CB 2.306 41.304 39.000 -0.003 0.000 1.301 130 F HN 0.540 nan 8.300 nan 0.000 0.482 131 S N 0.891 116.707 115.700 0.193 0.000 2.545 131 S HA 0.182 4.652 4.470 -0.000 0.000 0.275 131 S C 1.015 175.670 174.600 0.092 0.000 1.299 131 S CA -0.647 57.613 58.200 0.101 0.000 1.048 131 S CB 0.857 64.098 63.200 0.069 0.000 0.938 131 S HN 0.555 nan 8.310 nan 0.000 0.496 132 K N 2.557 122.988 120.400 0.051 0.000 2.077 132 K HA -0.112 4.208 4.320 -0.000 0.000 0.213 132 K C 2.371 178.986 176.600 0.024 0.000 1.051 132 K CA 2.043 58.346 56.287 0.028 0.000 0.929 132 K CB -1.052 31.457 32.500 0.014 0.000 0.715 132 K HN 0.596 nan 8.250 nan 0.000 0.451 133 S N -0.229 115.488 115.700 0.029 0.000 2.368 133 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 133 S C 1.976 176.597 174.600 0.036 0.000 1.029 133 S CA 1.296 59.512 58.200 0.026 0.000 0.988 133 S CB -0.201 63.014 63.200 0.024 0.000 0.838 133 S HN 0.325 nan 8.310 nan 0.000 0.462 134 A N 1.445 124.304 122.820 0.064 0.000 2.030 134 A HA 0.307 4.627 4.320 -0.000 0.000 0.215 134 A C 2.124 179.758 177.584 0.083 0.000 1.164 134 A CA 0.535 52.625 52.037 0.088 0.000 0.697 134 A CB -0.624 18.455 19.000 0.131 0.000 0.827 134 A HN 0.519 nan 8.150 nan 0.000 0.457 135 L N 0.379 121.641 121.223 0.064 0.000 1.971 135 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 135 L C 2.363 179.193 176.870 -0.068 0.000 1.072 135 L CA 2.423 57.226 54.840 -0.063 0.000 0.758 135 L CB -1.120 40.893 42.059 -0.077 0.000 0.889 135 L HN 0.440 nan 8.230 nan 0.000 0.433 136 E N 0.318 120.498 120.200 -0.034 0.000 2.017 136 E HA -0.277 4.073 4.350 -0.000 0.000 0.220 136 E C 1.878 178.466 176.600 -0.020 0.000 1.032 136 E CA 1.167 57.550 56.400 -0.027 0.000 0.888 136 E CB -0.706 28.987 29.700 -0.012 0.000 0.801 136 E HN 0.315 nan 8.360 nan 0.000 0.503 137 K N 0.133 120.532 120.400 -0.001 0.000 2.209 137 K HA -0.255 4.065 4.320 -0.000 0.000 0.220 137 K C 2.377 178.975 176.600 -0.004 0.000 1.002 137 K CA 2.463 58.752 56.287 0.005 0.000 0.947 137 K CB -1.068 31.446 32.500 0.022 0.000 0.891 137 K HN 0.340 nan 8.250 nan 0.000 0.476 138 L N -1.161 120.057 121.223 -0.008 0.000 2.168 138 L HA 0.171 4.511 4.340 -0.000 0.000 0.203 138 L C 2.336 179.176 176.870 -0.051 0.000 1.078 138 L CA 1.294 56.121 54.840 -0.021 0.000 0.780 138 L CB -0.694 41.363 42.059 -0.004 0.000 0.939 138 L HN -0.034 nan 8.230 nan 0.000 0.451 139 K N 1.157 121.509 120.400 -0.079 0.000 2.173 139 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 139 K C 1.251 177.815 176.600 -0.060 0.000 1.046 139 K CA 1.394 57.626 56.287 -0.093 0.000 0.929 139 K CB -0.255 32.181 32.500 -0.108 0.000 0.720 139 K HN 0.522 nan 8.250 nan 0.000 0.453 140 A N 0.060 122.853 122.820 -0.044 0.000 3.033 140 A HA 0.424 4.744 4.320 -0.000 0.000 0.250 140 A C 0.309 177.877 177.584 -0.027 0.000 1.633 140 A CA 0.589 52.607 52.037 -0.031 0.000 1.290 140 A CB -0.328 18.658 19.000 -0.024 0.000 1.048 140 A HN 0.368 nan 8.150 nan 0.000 0.648 141 A N -1.585 121.216 122.820 -0.032 0.000 2.379 141 A HA 0.490 4.810 4.320 -0.000 0.000 0.221 141 A C 0.577 178.142 177.584 -0.032 0.000 2.885 141 A CA 0.538 52.559 52.037 -0.027 0.000 1.616 141 A CB -0.687 18.301 19.000 -0.020 0.000 0.175 141 A HN 2.297 nan 8.150 nan 0.000 0.587 142 G N -1.347 107.428 108.800 -0.041 0.000 2.343 142 G HA2 0.559 4.519 3.960 -0.000 0.000 0.289 142 G HA3 0.559 4.519 3.960 -0.000 0.000 0.289 142 G C -0.029 174.836 174.900 -0.058 0.000 1.295 142 G CA 0.219 45.293 45.100 -0.044 0.000 0.869 142 G HN 1.577 nan 8.290 nan 0.000 0.522 143 G N -0.139 108.628 108.800 -0.054 0.000 2.338 143 G HA2 0.554 4.514 3.960 -0.000 0.000 0.295 143 G HA3 0.554 4.514 3.960 -0.000 0.000 0.295 143 G C 0.032 174.880 174.900 -0.086 0.000 1.132 143 G CA 0.218 45.278 45.100 -0.065 0.000 0.922 143 G HN 0.942 nan 8.290 nan 0.000 0.427 144 E N 3.090 123.190 120.200 -0.166 0.000 2.035 144 E HA 0.471 4.821 4.350 -0.000 0.000 0.271 144 E C -2.483 173.995 176.600 -0.204 0.000 0.953 144 E CA -2.002 54.210 56.400 -0.313 0.000 0.777 144 E CB 1.891 31.189 29.700 -0.670 0.000 1.104 144 E HN 0.249 nan 8.360 nan 0.000 0.408 145 P HA 0.195 nan 4.420 nan 0.000 0.301 145 P C -0.717 176.678 177.300 0.159 0.000 1.338 145 P CA -0.687 62.434 63.100 0.034 0.000 0.834 145 P CB 1.676 33.396 31.700 0.034 0.000 0.967 146 V N 4.238 124.225 119.914 0.122 0.000 3.170 146 V HA 0.171 4.291 4.120 -0.000 0.000 0.309 146 V C 1.024 177.159 176.094 0.069 0.000 1.071 146 V CA -0.701 61.719 62.300 0.201 0.000 1.063 146 V CB 1.033 32.952 31.823 0.160 0.000 1.123 146 V HN 0.496 nan 8.190 nan 0.000 0.464 147 L N 3.459 124.701 121.223 0.032 0.000 2.257 147 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 147 L C 0.471 177.311 176.870 -0.051 0.000 1.157 147 L CA 0.168 54.946 54.840 -0.103 0.000 0.836 147 L CB -1.276 40.784 42.059 0.002 0.000 1.175 147 L HN 0.555 nan 8.230 nan 0.000 0.589 148 L N -2.297 118.899 121.223 -0.046 0.000 2.482 148 L HA 0.438 4.778 4.340 -0.000 0.000 0.242 148 L C 0.785 177.684 176.870 0.049 0.000 1.210 148 L CA -0.039 54.806 54.840 0.009 0.000 0.819 148 L CB -0.098 41.973 42.059 0.021 0.000 1.203 148 L HN 0.910 nan 8.230 nan 0.000 0.495 149 E N 0.084 120.311 120.200 0.045 0.000 3.596 149 E HA 0.418 4.768 4.350 -0.000 0.000 0.188 149 E C 0.548 177.180 176.600 0.052 0.000 1.232 149 E CA 0.515 56.946 56.400 0.051 0.000 1.460 149 E CB 0.151 29.874 29.700 0.038 0.000 1.513 149 E HN 0.942 nan 8.360 nan 0.000 0.530 150 A N 0.000 122.845 122.820 0.041 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.061 52.037 0.040 0.000 0.836 150 A CB 0.000 19.018 19.000 0.030 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486