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 1tkp_1_B DATA FIRST_RESID 7 DATA SEQUENCE ARATAGEVEG SDALRMDADR AEQCVDALNA DLANVYVLYH QLKKHHWNVE DATA SEQUENCE GAEFRDLHLF LGEAAETAEE VADELAERVQ ALGGVPHASP ETLQAEASVD DATA SEQUENCE VEDEDVYDIR TSLANDMAIY GDIIEATREH TELAENLGDH ATAHMLREGL DATA SEQUENCE IELEDDAHHI EHYLEDDTLV TQGAL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.584 177.584 0.000 0.000 1.274 7 A CA 0.000 52.038 52.037 0.001 0.000 0.836 7 A CB 0.000 19.001 19.000 0.002 0.000 0.831 8 R N 0.357 120.857 120.500 0.000 0.000 2.090 8 R HA 0.297 4.637 4.340 -0.001 0.000 0.228 8 R C 0.783 177.082 176.300 -0.002 0.000 1.110 8 R CA 1.767 57.867 56.100 -0.001 0.000 0.973 8 R CB 0.147 30.446 30.300 -0.001 0.000 0.869 8 R HN 1.158 nan 8.270 nan 0.000 0.440 9 A N -0.802 122.018 122.820 -0.001 0.000 2.594 9 A HA 0.488 4.807 4.320 -0.001 0.000 0.295 9 A C -1.073 176.510 177.584 -0.000 0.000 1.071 9 A CA -0.607 51.429 52.037 -0.003 0.000 0.685 9 A CB 1.925 20.921 19.000 -0.006 0.000 1.285 9 A HN 0.004 nan 8.150 nan 0.000 0.405 10 T N 1.691 116.245 114.554 -0.000 0.000 2.824 10 T HA 0.615 4.965 4.350 -0.001 0.000 0.280 10 T C 0.539 175.242 174.700 0.005 0.000 0.995 10 T CA 0.465 62.567 62.100 0.003 0.000 1.009 10 T CB 1.297 70.167 68.868 0.003 0.000 0.955 10 T HN 1.491 nan 8.240 nan 0.000 0.452 11 A N 1.922 124.749 122.820 0.013 0.000 2.565 11 A HA 0.483 4.803 4.320 -0.001 0.000 0.237 11 A C 1.616 179.210 177.584 0.017 0.000 1.053 11 A CA 0.617 52.666 52.037 0.021 0.000 0.755 11 A CB -0.829 18.197 19.000 0.043 0.000 0.980 11 A HN 1.593 nan 8.150 nan 0.000 0.506 12 G N 1.227 110.032 108.800 0.008 0.000 2.268 12 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.240 12 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.240 12 G C 0.207 175.102 174.900 -0.008 0.000 1.010 12 G CA 0.464 45.567 45.100 0.005 0.000 0.618 12 G HN 0.907 nan 8.290 nan 0.000 0.516 13 E N 0.175 120.370 120.200 -0.009 0.000 2.360 13 E HA 0.461 4.811 4.350 -0.001 0.000 0.269 13 E C -0.405 176.182 176.600 -0.021 0.000 1.022 13 E CA 0.034 56.427 56.400 -0.012 0.000 0.887 13 E CB 1.437 31.132 29.700 -0.009 0.000 0.990 13 E HN 0.175 nan 8.360 nan 0.000 0.426 14 V N 4.023 123.924 119.914 -0.021 0.000 2.524 14 V HA 0.057 4.177 4.120 -0.001 0.000 0.297 14 V C 0.517 176.598 176.094 -0.021 0.000 1.035 14 V CA -0.529 61.755 62.300 -0.026 0.000 0.867 14 V CB 1.420 33.223 31.823 -0.032 0.000 1.004 14 V HN 0.821 nan 8.190 nan 0.000 0.426 15 E N 3.909 124.097 120.200 -0.020 0.000 2.481 15 E HA 0.368 4.717 4.350 -0.001 0.000 0.198 15 E C 0.875 177.465 176.600 -0.016 0.000 1.027 15 E CA 0.499 56.889 56.400 -0.016 0.000 0.900 15 E CB 0.955 30.648 29.700 -0.013 0.000 0.993 15 E HN 0.981 nan 8.360 nan 0.000 0.482 16 G N 1.526 110.314 108.800 -0.020 0.000 2.633 16 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.263 16 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.263 16 G C -0.341 174.548 174.900 -0.017 0.000 1.310 16 G CA 0.139 45.227 45.100 -0.020 0.000 0.914 16 G HN 0.632 nan 8.290 nan 0.000 0.569 17 S N -1.063 114.627 115.700 -0.015 0.000 2.614 17 S HA 0.548 5.017 4.470 -0.001 0.000 0.275 17 S C 0.510 175.104 174.600 -0.010 0.000 1.161 17 S CA 0.474 58.667 58.200 -0.012 0.000 0.969 17 S CB 1.866 65.058 63.200 -0.013 0.000 1.059 17 S HN 0.546 nan 8.310 nan 0.000 0.482 18 D N 3.543 123.938 120.400 -0.008 0.000 2.144 18 D HA -0.027 4.612 4.640 -0.001 0.000 0.200 18 D C 2.122 178.419 176.300 -0.006 0.000 0.978 18 D CA 1.552 55.548 54.000 -0.006 0.000 0.833 18 D CB -0.193 40.603 40.800 -0.006 0.000 0.961 18 D HN 0.708 nan 8.370 nan 0.000 0.470 19 A N 0.718 123.534 122.820 -0.006 0.000 1.902 19 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 19 A C 2.171 179.752 177.584 -0.004 0.000 1.181 19 A CA 0.857 52.891 52.037 -0.005 0.000 0.623 19 A CB -0.535 18.462 19.000 -0.005 0.000 0.818 19 A HN 0.222 nan 8.150 nan 0.000 0.443 20 L N -1.076 120.143 121.223 -0.006 0.000 2.611 20 L HA 0.122 4.462 4.340 -0.001 0.000 0.229 20 L C 0.040 176.908 176.870 -0.004 0.000 1.137 20 L CA -0.364 54.474 54.840 -0.004 0.000 0.901 20 L CB -0.080 41.975 42.059 -0.006 0.000 1.098 20 L HN 0.296 nan 8.230 nan 0.000 0.456 21 R N 0.700 121.198 120.500 -0.005 0.000 3.188 21 R HA -0.201 4.138 4.340 -0.001 0.000 0.247 21 R C -0.363 175.933 176.300 -0.007 0.000 0.918 21 R CA 0.612 56.709 56.100 -0.004 0.000 0.629 21 R CB -1.628 28.672 30.300 -0.000 0.000 1.087 21 R HN 0.265 nan 8.270 nan 0.000 0.462 22 M N 1.945 121.538 119.600 -0.011 0.000 2.067 22 M HA 0.164 4.644 4.480 -0.001 0.000 0.286 22 M C -0.481 175.810 176.300 -0.016 0.000 0.922 22 M CA -0.812 54.478 55.300 -0.016 0.000 0.937 22 M CB 1.061 33.649 32.600 -0.020 0.000 1.550 22 M HN 0.198 nan 8.290 nan 0.000 0.433 23 D N 3.052 123.443 120.400 -0.015 0.000 2.400 23 D HA 0.098 4.737 4.640 -0.001 0.000 0.238 23 D C 0.725 177.015 176.300 -0.017 0.000 1.157 23 D CA 0.264 54.256 54.000 -0.014 0.000 0.889 23 D CB 0.880 41.673 40.800 -0.012 0.000 1.199 23 D HN 0.678 nan 8.370 nan 0.000 0.436 24 A N 1.629 124.439 122.820 -0.016 0.000 2.024 24 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 24 A C 1.835 179.408 177.584 -0.019 0.000 1.164 24 A CA 1.784 53.810 52.037 -0.018 0.000 0.643 24 A CB -0.526 18.465 19.000 -0.015 0.000 0.806 24 A HN 0.786 nan 8.150 nan 0.000 0.451 25 D N -0.344 120.046 120.400 -0.017 0.000 2.077 25 D HA -0.173 4.467 4.640 -0.001 0.000 0.193 25 D C 2.166 178.453 176.300 -0.021 0.000 0.989 25 D CA 1.258 55.248 54.000 -0.016 0.000 0.831 25 D CB -0.231 40.561 40.800 -0.013 0.000 0.979 25 D HN 0.399 nan 8.370 nan 0.000 0.449 26 R N 0.225 120.711 120.500 -0.023 0.000 2.091 26 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 26 R C 2.443 178.722 176.300 -0.035 0.000 1.136 26 R CA 1.278 57.360 56.100 -0.029 0.000 0.959 26 R CB -0.373 29.908 30.300 -0.032 0.000 0.856 26 R HN 0.204 nan 8.270 nan 0.000 0.437 27 A N 1.006 123.806 122.820 -0.033 0.000 1.902 27 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 27 A C 1.993 179.550 177.584 -0.045 0.000 1.181 27 A CA 1.675 53.689 52.037 -0.039 0.000 0.623 27 A CB -0.439 18.541 19.000 -0.034 0.000 0.818 27 A HN 0.432 nan 8.150 nan 0.000 0.443 28 E N -0.186 119.991 120.200 -0.038 0.000 2.204 28 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 28 E C 2.022 178.595 176.600 -0.046 0.000 0.990 28 E CA 1.329 57.705 56.400 -0.040 0.000 0.821 28 E CB -0.159 29.523 29.700 -0.029 0.000 0.750 28 E HN 0.773 nan 8.360 nan 0.000 0.477 29 Q N -0.696 119.079 119.800 -0.043 0.000 2.172 29 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 29 Q C 2.295 178.251 176.000 -0.073 0.000 0.964 29 Q CA 1.377 57.153 55.803 -0.045 0.000 0.855 29 Q CB 0.123 28.843 28.738 -0.031 0.000 0.918 29 Q HN 0.445 nan 8.270 nan 0.000 0.444 30 C N -0.451 118.803 119.300 -0.078 0.000 2.475 30 C HA 0.014 4.473 4.460 -0.001 0.000 0.279 30 C C 2.637 177.549 174.990 -0.130 0.000 1.322 30 C CA -0.089 58.866 59.018 -0.106 0.000 1.734 30 C CB -0.624 27.067 27.740 -0.081 0.000 2.005 30 C HN 0.275 nan 8.230 nan 0.000 0.495 31 V N 1.768 121.621 119.914 -0.102 0.000 2.307 31 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 31 V C 2.143 178.160 176.094 -0.128 0.000 1.045 31 V CA 2.275 64.509 62.300 -0.109 0.000 1.024 31 V CB -0.705 31.065 31.823 -0.088 0.000 0.651 31 V HN 0.449 nan 8.190 nan 0.000 0.449 32 D N 0.583 120.921 120.400 -0.105 0.000 2.133 32 D HA -0.190 4.450 4.640 -0.001 0.000 0.195 32 D C 2.133 178.357 176.300 -0.126 0.000 0.997 32 D CA 1.813 55.761 54.000 -0.087 0.000 0.840 32 D CB -0.321 40.448 40.800 -0.051 0.000 0.947 32 D HN 0.484 nan 8.370 nan 0.000 0.452 33 A N 0.081 122.757 122.820 -0.240 0.000 1.930 33 A HA -0.009 4.311 4.320 -0.001 0.000 0.215 33 A C 2.364 179.658 177.584 -0.483 0.000 1.176 33 A CA 0.580 52.282 52.037 -0.558 0.000 0.632 33 A CB -0.484 17.983 19.000 -0.887 0.000 0.819 33 A HN 0.186 nan 8.150 nan 0.000 0.445 34 L N -0.611 120.442 121.223 -0.285 0.000 2.131 34 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 34 L C 2.240 179.050 176.870 -0.100 0.000 1.087 34 L CA 0.756 55.499 54.840 -0.162 0.000 0.767 34 L CB -0.542 41.440 42.059 -0.128 0.000 0.917 34 L HN 0.292 nan 8.230 nan 0.000 0.441 35 N N 0.505 119.127 118.700 -0.130 0.000 2.149 35 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 35 N C 1.794 177.349 175.510 0.075 0.000 1.019 35 N CA 1.562 54.525 53.050 -0.146 0.000 0.857 35 N CB -0.087 38.146 38.487 -0.424 0.000 0.997 35 N HN 0.329 nan 8.380 nan 0.000 0.426 36 A N 0.613 123.472 122.820 0.065 0.000 1.897 36 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 36 A C 1.881 179.543 177.584 0.131 0.000 1.181 36 A CA 1.404 53.523 52.037 0.138 0.000 0.620 36 A CB -0.450 18.627 19.000 0.128 0.000 0.821 36 A HN 0.118 nan 8.150 nan 0.000 0.443 37 D N -0.255 120.209 120.400 0.106 0.000 2.106 37 D HA -0.167 4.472 4.640 -0.001 0.000 0.191 37 D C 1.827 178.167 176.300 0.066 0.000 0.997 37 D CA 1.392 55.450 54.000 0.096 0.000 0.834 37 D CB -0.472 40.378 40.800 0.082 0.000 0.956 37 D HN 0.286 nan 8.370 nan 0.000 0.448 38 L N 0.775 122.035 121.223 0.063 0.000 2.013 38 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 38 L C 2.039 179.001 176.870 0.152 0.000 1.073 38 L CA 2.118 57.002 54.840 0.074 0.000 0.753 38 L CB -0.982 41.132 42.059 0.091 0.000 0.890 38 L HN 0.023 nan 8.230 nan 0.000 0.432 39 A N -0.962 121.980 122.820 0.203 0.000 1.929 39 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 39 A C 2.103 179.763 177.584 0.127 0.000 1.176 39 A CA 1.528 53.673 52.037 0.180 0.000 0.628 39 A CB -0.664 18.401 19.000 0.108 0.000 0.816 39 A HN 0.574 nan 8.150 nan 0.000 0.444 40 N N 0.136 118.889 118.700 0.089 0.000 2.142 40 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 40 N C 1.655 177.181 175.510 0.026 0.000 1.023 40 N CA 1.548 54.628 53.050 0.049 0.000 0.852 40 N CB -0.470 38.039 38.487 0.035 0.000 0.998 40 N HN 0.219 nan 8.380 nan 0.000 0.424 41 V N 0.149 120.067 119.914 0.006 0.000 2.515 41 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 41 V C 1.714 177.777 176.094 -0.052 0.000 1.058 41 V CA 1.168 63.425 62.300 -0.071 0.000 1.064 41 V CB -0.578 31.171 31.823 -0.124 0.000 0.675 41 V HN 0.347 nan 8.190 nan 0.000 0.461 42 Y N 0.012 120.319 120.300 0.010 0.000 2.314 42 Y HA -0.173 4.376 4.550 -0.001 0.000 0.293 42 Y C 2.434 178.416 175.900 0.136 0.000 1.129 42 Y CA 1.264 59.397 58.100 0.056 0.000 1.201 42 Y CB 0.247 38.746 38.460 0.064 0.000 0.999 42 Y HN 0.287 nan 8.280 nan 0.000 0.541 43 V N -1.485 118.577 119.914 0.247 0.000 2.453 43 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 43 V C 2.023 178.164 176.094 0.079 0.000 1.048 43 V CA 1.464 63.864 62.300 0.167 0.000 1.049 43 V CB -0.882 30.991 31.823 0.083 0.000 0.672 43 V HN 0.377 nan 8.190 nan 0.000 0.457 44 L N 0.288 121.514 121.223 0.004 0.000 2.042 44 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 44 L C 2.487 179.299 176.870 -0.096 0.000 1.076 44 L CA 2.824 57.593 54.840 -0.119 0.000 0.749 44 L CB -1.139 40.773 42.059 -0.246 0.000 0.893 44 L HN 0.579 nan 8.230 nan 0.000 0.432 45 Y N -1.070 119.137 120.300 -0.155 0.000 2.224 45 Y HA -0.247 4.303 4.550 -0.001 0.000 0.289 45 Y C 2.551 178.303 175.900 -0.246 0.000 1.146 45 Y CA 2.059 60.032 58.100 -0.211 0.000 1.182 45 Y CB -0.410 37.936 38.460 -0.190 0.000 0.983 45 Y HN 0.346 nan 8.280 nan 0.000 0.524 46 H N -0.222 118.787 119.070 -0.102 0.000 2.470 46 H HA -0.071 4.484 4.556 -0.001 0.000 0.289 46 H C 1.990 177.088 175.328 -0.383 0.000 1.033 46 H CA 1.613 57.486 56.048 -0.292 0.000 1.331 46 H CB 0.017 29.756 29.762 -0.038 0.000 1.414 46 H HN 0.532 nan 8.280 nan 0.000 0.545 47 Q N 0.352 120.018 119.800 -0.223 0.000 2.245 47 Q HA -0.006 4.334 4.340 -0.001 0.000 0.201 47 Q C 2.217 177.866 176.000 -0.584 0.000 0.955 47 Q CA 0.268 55.834 55.803 -0.396 0.000 0.870 47 Q CB 0.247 28.807 28.738 -0.296 0.000 0.945 47 Q HN 0.362 nan 8.270 nan 0.000 0.461 48 L N 0.244 121.220 121.223 -0.412 0.000 2.093 48 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 48 L C 2.337 178.921 176.870 -0.477 0.000 1.085 48 L CA 0.752 55.391 54.840 -0.334 0.000 0.755 48 L CB -0.335 41.568 42.059 -0.260 0.000 0.904 48 L HN 0.076 nan 8.230 nan 0.000 0.435 49 K N 0.557 120.502 120.400 -0.759 0.000 2.057 49 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 49 K C 1.992 177.787 176.600 -1.342 0.000 1.049 49 K CA 1.276 56.864 56.287 -1.166 0.000 0.931 49 K CB -0.308 31.344 32.500 -1.414 0.000 0.714 49 K HN 0.226 nan 8.250 nan 0.000 0.440 50 K N 0.346 120.228 120.400 -0.864 0.000 2.032 50 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 50 K C 1.998 178.596 176.600 -0.002 0.000 1.048 50 K CA 1.647 57.714 56.287 -0.366 0.000 0.927 50 K CB -0.145 32.227 32.500 -0.213 0.000 0.712 50 K HN 0.381 nan 8.250 nan 0.000 0.441 51 H N -1.961 117.059 119.070 -0.082 0.000 2.357 51 H HA -0.140 4.415 4.556 -0.001 0.000 0.301 51 H C 2.235 177.609 175.328 0.076 0.000 1.082 51 H CA 1.099 57.163 56.048 0.026 0.000 1.342 51 H CB -0.138 29.640 29.762 0.027 0.000 1.389 51 H HN 0.417 nan 8.280 nan 0.000 0.511 52 H N 0.316 119.378 119.070 -0.014 0.000 2.289 52 H HA -0.239 4.316 4.556 -0.001 0.000 0.294 52 H C 1.737 177.220 175.328 0.259 0.000 1.095 52 H CA 2.188 58.212 56.048 -0.040 0.000 1.256 52 H CB -0.326 29.229 29.762 -0.346 0.000 1.359 52 H HN 0.367 nan 8.280 nan 0.000 0.487 53 W N 0.566 121.939 121.300 0.122 0.000 2.381 53 W HA -0.022 4.637 4.660 -0.001 0.000 0.301 53 W C 1.897 178.461 176.519 0.076 0.000 1.205 53 W CA 0.942 58.324 57.345 0.062 0.000 1.285 53 W CB -0.709 28.806 29.460 0.091 0.000 1.133 53 W HN 0.357 nan 8.180 nan 0.000 0.521 54 N N -0.398 118.519 118.700 0.362 0.000 2.325 54 N HA -0.028 4.712 4.740 -0.001 0.000 0.182 54 N C 0.414 176.017 175.510 0.154 0.000 1.088 54 N CA 0.120 53.303 53.050 0.222 0.000 0.879 54 N CB 0.495 39.114 38.487 0.219 0.000 0.983 54 N HN -0.198 nan 8.380 nan 0.000 0.471 55 V N 1.927 121.962 119.914 0.201 0.000 2.599 55 V HA -0.026 4.094 4.120 -0.001 0.000 0.300 55 V C -0.036 176.159 176.094 0.168 0.000 1.034 55 V CA 0.532 62.936 62.300 0.174 0.000 1.115 55 V CB 0.317 32.269 31.823 0.214 0.000 0.934 55 V HN 0.165 nan 8.190 nan 0.000 0.485 56 E N 4.033 124.288 120.200 0.092 0.000 2.433 56 E HA 0.793 5.143 4.350 -0.001 0.000 0.273 56 E C -0.035 176.612 176.600 0.078 0.000 0.950 56 E CA -0.307 56.087 56.400 -0.010 0.000 0.796 56 E CB 2.114 31.758 29.700 -0.095 0.000 1.330 56 E HN 1.204 nan 8.360 nan 0.000 0.455 57 G N -0.060 108.775 108.800 0.058 0.000 2.483 57 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.521 57 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.521 57 G C 0.513 175.512 174.900 0.165 0.000 1.278 57 G CA -0.143 45.007 45.100 0.082 0.000 0.965 57 G HN 0.651 nan 8.290 nan 0.000 0.504 58 A N -0.829 122.055 122.820 0.106 0.000 1.986 58 A HA 0.077 4.396 4.320 -0.001 0.000 0.220 58 A C 1.707 179.353 177.584 0.104 0.000 1.171 58 A CA 2.721 54.818 52.037 0.101 0.000 0.640 58 A CB -0.332 18.702 19.000 0.057 0.000 0.811 58 A HN 0.893 nan 8.150 nan 0.000 0.451 59 E N -1.287 118.969 120.200 0.093 0.000 2.569 59 E HA 0.238 4.587 4.350 -0.001 0.000 0.205 59 E C 0.823 177.423 176.600 -0.001 0.000 1.006 59 E CA -0.174 56.248 56.400 0.037 0.000 0.985 59 E CB -0.128 29.584 29.700 0.021 0.000 1.060 59 E HN 0.796 nan 8.360 nan 0.000 0.460 60 F N -0.124 119.828 119.950 0.003 0.000 2.259 60 F HA 0.087 4.613 4.527 -0.001 0.000 0.298 60 F C 2.001 177.833 175.800 0.053 0.000 1.088 60 F CA 0.710 58.715 58.000 0.009 0.000 1.358 60 F CB 0.078 39.073 39.000 -0.009 0.000 1.040 60 F HN -0.081 nan 8.300 nan 0.000 0.505 61 R N 0.682 120.309 120.500 -1.454 0.000 2.062 61 R HA -0.174 4.166 4.340 -0.001 0.000 0.231 61 R C 2.044 178.121 176.300 -0.373 0.000 1.136 61 R CA 1.924 57.280 56.100 -1.241 0.000 0.948 61 R CB -0.797 29.012 30.300 -0.820 0.000 0.845 61 R HN 0.405 nan 8.270 nan 0.000 0.430 62 D N 0.221 120.494 120.400 -0.211 0.000 2.158 62 D HA -0.193 4.446 4.640 -0.001 0.000 0.197 62 D C 1.867 178.216 176.300 0.082 0.000 0.995 62 D CA 1.251 55.245 54.000 -0.011 0.000 0.846 62 D CB -0.021 40.805 40.800 0.044 0.000 0.941 62 D HN 0.269 nan 8.370 nan 0.000 0.456 63 L N -1.091 120.129 121.223 -0.005 0.000 2.179 63 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 63 L C 2.283 179.252 176.870 0.165 0.000 1.096 63 L CA 0.938 55.780 54.840 0.002 0.000 0.779 63 L CB -0.367 41.612 42.059 -0.133 0.000 0.922 63 L HN 0.218 nan 8.230 nan 0.000 0.443 64 H N -0.047 119.041 119.070 0.030 0.000 2.357 64 H HA -0.138 4.417 4.556 -0.001 0.000 0.301 64 H C 2.153 177.621 175.328 0.234 0.000 1.082 64 H CA 1.670 57.788 56.048 0.116 0.000 1.342 64 H CB 0.086 29.852 29.762 0.006 0.000 1.389 64 H HN 0.152 nan 8.280 nan 0.000 0.511 65 L N -0.874 120.441 121.223 0.153 0.000 2.027 65 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 65 L C 2.233 179.165 176.870 0.103 0.000 1.074 65 L CA 1.204 56.110 54.840 0.110 0.000 0.745 65 L CB -0.456 41.679 42.059 0.126 0.000 0.898 65 L HN 0.317 nan 8.230 nan 0.000 0.433 66 F N 0.612 120.602 119.950 0.067 0.000 2.134 66 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 66 F C 2.110 177.953 175.800 0.071 0.000 1.097 66 F CA 1.549 59.608 58.000 0.098 0.000 1.264 66 F CB -0.212 38.912 39.000 0.206 0.000 1.001 66 F HN -0.120 nan 8.300 nan 0.000 0.479 67 L N -0.084 121.085 121.223 -0.089 0.000 2.141 67 L HA -0.064 4.276 4.340 -0.001 0.000 0.209 67 L C 2.793 179.460 176.870 -0.338 0.000 1.094 67 L CA 1.154 55.875 54.840 -0.197 0.000 0.763 67 L CB -1.443 40.650 42.059 0.057 0.000 0.908 67 L HN 0.346 nan 8.230 nan 0.000 0.437 68 G N -0.494 108.079 108.800 -0.378 0.000 2.402 68 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 68 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 68 G C 1.429 176.106 174.900 -0.371 0.000 1.162 68 G CA 0.430 45.118 45.100 -0.685 0.000 0.777 68 G HN 0.361 nan 8.290 nan 0.000 0.539 69 E N 0.430 120.475 120.200 -0.260 0.000 2.058 69 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 69 E C 2.937 179.404 176.600 -0.223 0.000 0.997 69 E CA 0.878 57.165 56.400 -0.188 0.000 0.801 69 E CB -0.191 29.434 29.700 -0.124 0.000 0.746 69 E HN 0.393 nan 8.360 nan 0.000 0.450 70 A N 1.309 123.902 122.820 -0.378 0.000 1.908 70 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 70 A C 2.371 179.866 177.584 -0.149 0.000 1.181 70 A CA 1.842 53.704 52.037 -0.291 0.000 0.627 70 A CB -0.703 18.035 19.000 -0.436 0.000 0.818 70 A HN 0.314 nan 8.150 nan 0.000 0.445 71 A N -0.750 121.948 122.820 -0.205 0.000 1.930 71 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 71 A C 2.006 179.612 177.584 0.037 0.000 1.175 71 A CA 1.674 53.641 52.037 -0.116 0.000 0.627 71 A CB -0.496 18.301 19.000 -0.338 0.000 0.815 71 A HN 0.640 nan 8.150 nan 0.000 0.443 72 E N -0.934 119.232 120.200 -0.057 0.000 2.077 72 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 72 E C 1.978 178.542 176.600 -0.061 0.000 0.989 72 E CA 1.586 57.965 56.400 -0.036 0.000 0.800 72 E CB -0.092 29.573 29.700 -0.058 0.000 0.746 72 E HN 0.566 nan 8.360 nan 0.000 0.452 73 T N 0.195 114.712 114.554 -0.063 0.000 2.821 73 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 73 T C 1.746 176.402 174.700 -0.075 0.000 1.046 73 T CA 1.143 63.210 62.100 -0.056 0.000 1.139 73 T CB -0.137 68.713 68.868 -0.030 0.000 0.871 73 T HN 0.262 nan 8.240 nan 0.000 0.454 74 A N 1.069 123.848 122.820 -0.068 0.000 1.969 74 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 74 A C 2.162 179.582 177.584 -0.273 0.000 1.169 74 A CA 1.576 53.539 52.037 -0.124 0.000 0.635 74 A CB -0.478 18.466 19.000 -0.094 0.000 0.810 74 A HN 0.582 nan 8.150 nan 0.000 0.445 75 E N 0.019 120.045 120.200 -0.289 0.000 2.110 75 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 75 E C 1.822 178.188 176.600 -0.389 0.000 0.988 75 E CA 1.331 57.402 56.400 -0.548 0.000 0.804 75 E CB -0.082 29.314 29.700 -0.506 0.000 0.745 75 E HN 0.764 nan 8.360 nan 0.000 0.458 76 E N -0.131 119.931 120.200 -0.230 0.000 2.072 76 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 76 E C 2.248 178.752 176.600 -0.160 0.000 0.982 76 E CA 0.962 57.266 56.400 -0.160 0.000 0.803 76 E CB 0.151 29.791 29.700 -0.100 0.000 0.755 76 E HN 0.139 nan 8.360 nan 0.000 0.453 77 V N 1.741 121.556 119.914 -0.166 0.000 2.295 77 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 77 V C 2.423 178.404 176.094 -0.188 0.000 1.049 77 V CA 1.857 64.072 62.300 -0.141 0.000 1.024 77 V CB -0.741 31.013 31.823 -0.115 0.000 0.648 77 V HN 0.298 nan 8.190 nan 0.000 0.447 78 A N 0.142 122.773 122.820 -0.316 0.000 1.892 78 A HA -0.368 3.952 4.320 -0.001 0.000 0.218 78 A C 2.041 179.477 177.584 -0.246 0.000 1.188 78 A CA 2.567 54.369 52.037 -0.393 0.000 0.631 78 A CB -0.881 17.525 19.000 -0.991 0.000 0.822 78 A HN 0.640 nan 8.150 nan 0.000 0.447 79 D N -1.027 119.232 120.400 -0.236 0.000 2.104 79 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 79 D C 1.957 178.208 176.300 -0.081 0.000 0.994 79 D CA 1.513 55.441 54.000 -0.120 0.000 0.830 79 D CB -0.049 40.688 40.800 -0.105 0.000 0.959 79 D HN 0.401 nan 8.370 nan 0.000 0.452 80 E N -0.278 119.871 120.200 -0.085 0.000 2.077 80 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 80 E C 2.202 178.771 176.600 -0.051 0.000 0.989 80 E CA 0.394 56.760 56.400 -0.056 0.000 0.800 80 E CB -0.236 29.433 29.700 -0.051 0.000 0.746 80 E HN 0.314 nan 8.360 nan 0.000 0.452 81 L N 0.806 121.990 121.223 -0.064 0.000 1.989 81 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 81 L C 2.421 179.261 176.870 -0.050 0.000 1.071 81 L CA 1.984 56.791 54.840 -0.056 0.000 0.749 81 L CB -1.607 40.415 42.059 -0.061 0.000 0.890 81 L HN 0.037 nan 8.230 nan 0.000 0.431 82 A N -1.068 121.728 122.820 -0.041 0.000 1.930 82 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 82 A C 2.222 179.789 177.584 -0.028 0.000 1.175 82 A CA 1.510 53.533 52.037 -0.024 0.000 0.627 82 A CB -0.464 18.544 19.000 0.013 0.000 0.815 82 A HN 0.508 nan 8.150 nan 0.000 0.443 83 E N -1.031 119.153 120.200 -0.027 0.000 2.150 83 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 83 E C 2.279 178.864 176.600 -0.026 0.000 0.985 83 E CA 0.870 57.257 56.400 -0.022 0.000 0.814 83 E CB -0.079 29.610 29.700 -0.019 0.000 0.752 83 E HN 0.340 nan 8.360 nan 0.000 0.466 84 R N 0.770 121.252 120.500 -0.030 0.000 2.081 84 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 84 R C 2.088 178.364 176.300 -0.041 0.000 1.131 84 R CA 0.843 56.924 56.100 -0.031 0.000 0.960 84 R CB -0.831 29.450 30.300 -0.032 0.000 0.856 84 R HN 0.044 nan 8.270 nan 0.000 0.436 85 V N 0.850 120.732 119.914 -0.052 0.000 2.287 85 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 85 V C 2.505 178.568 176.094 -0.053 0.000 1.053 85 V CA 2.078 64.338 62.300 -0.066 0.000 1.027 85 V CB -0.515 31.256 31.823 -0.088 0.000 0.646 85 V HN 0.415 nan 8.190 nan 0.000 0.447 86 Q N -0.568 119.207 119.800 -0.041 0.000 2.079 86 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 86 Q C 2.354 178.338 176.000 -0.026 0.000 0.974 86 Q CA 1.902 57.686 55.803 -0.031 0.000 0.840 86 Q CB -0.334 28.391 28.738 -0.022 0.000 0.898 86 Q HN 0.644 nan 8.270 nan 0.000 0.430 87 A N 0.576 123.381 122.820 -0.025 0.000 1.972 87 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 87 A C 1.934 179.504 177.584 -0.022 0.000 1.169 87 A CA 0.889 52.915 52.037 -0.020 0.000 0.635 87 A CB -0.518 18.472 19.000 -0.016 0.000 0.810 87 A HN 0.381 nan 8.150 nan 0.000 0.446 88 L N -0.925 120.280 121.223 -0.030 0.000 2.627 88 L HA 0.169 4.509 4.340 -0.001 0.000 0.233 88 L C 1.522 178.373 176.870 -0.031 0.000 1.144 88 L CA 0.471 55.292 54.840 -0.032 0.000 0.892 88 L CB -0.449 41.585 42.059 -0.041 0.000 1.039 88 L HN 0.601 nan 8.230 nan 0.000 0.442 89 G N -0.117 108.666 108.800 -0.029 0.000 2.136 89 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.242 89 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.242 89 G C 0.430 175.311 174.900 -0.031 0.000 0.989 89 G CA -0.081 45.004 45.100 -0.026 0.000 0.682 89 G HN 0.525 nan 8.290 nan 0.000 0.522 90 G N -1.653 107.123 108.800 -0.041 0.000 2.613 90 G HA2 0.699 4.659 3.960 -0.001 0.000 0.303 90 G HA3 0.699 4.659 3.960 -0.001 0.000 0.303 90 G C -0.577 174.292 174.900 -0.051 0.000 1.312 90 G CA -0.167 44.902 45.100 -0.052 0.000 1.036 90 G HN 0.945 nan 8.290 nan 0.000 0.513 91 V N 2.483 122.358 119.914 -0.066 0.000 2.376 91 V HA 0.359 4.479 4.120 -0.001 0.000 0.287 91 V C -2.026 174.010 176.094 -0.098 0.000 1.015 91 V CA -1.237 61.029 62.300 -0.055 0.000 0.834 91 V CB 1.823 33.628 31.823 -0.031 0.000 1.001 91 V HN 0.631 nan 8.190 nan 0.000 0.428 92 P HA 0.207 nan 4.420 nan 0.000 0.275 92 P C -0.489 176.793 177.300 -0.030 0.000 1.227 92 P CA -0.316 62.718 63.100 -0.109 0.000 0.781 92 P CB 0.553 32.230 31.700 -0.038 0.000 0.906 93 H N 1.482 120.567 119.070 0.025 0.000 3.001 93 H HA 0.128 4.684 4.556 -0.001 0.000 0.334 93 H C 1.104 176.447 175.328 0.026 0.000 1.034 93 H CA 0.532 56.594 56.048 0.024 0.000 1.420 93 H CB 0.504 30.288 29.762 0.036 0.000 1.405 93 H HN 0.555 nan 8.280 nan 0.000 0.593 94 A N 3.075 125.974 122.820 0.132 0.000 1.921 94 A HA 0.084 4.404 4.320 -0.001 0.000 0.202 94 A C 0.992 178.573 177.584 -0.005 0.000 1.721 94 A CA 0.432 52.500 52.037 0.052 0.000 1.025 94 A CB -0.375 18.646 19.000 0.035 0.000 1.060 94 A HN 0.630 nan 8.150 nan 0.000 0.535 95 S N 0.584 116.281 115.700 -0.005 0.000 2.584 95 S HA 0.308 4.777 4.470 -0.001 0.000 0.270 95 S C -1.769 172.797 174.600 -0.057 0.000 1.346 95 S CA -0.419 57.761 58.200 -0.034 0.000 1.018 95 S CB 0.717 63.902 63.200 -0.025 0.000 0.899 95 S HN 0.083 nan 8.310 nan 0.000 0.542 96 P HA -0.142 nan 4.420 nan 0.000 0.215 96 P C 1.544 178.799 177.300 -0.076 0.000 1.157 96 P CA 1.337 64.378 63.100 -0.099 0.000 0.868 96 P CB 0.002 31.624 31.700 -0.130 0.000 0.788 97 E N -0.845 119.317 120.200 -0.063 0.000 2.086 97 E HA -0.209 4.140 4.350 -0.001 0.000 0.200 97 E C 1.646 178.210 176.600 -0.060 0.000 1.012 97 E CA 2.103 58.471 56.400 -0.053 0.000 0.812 97 E CB -0.440 29.235 29.700 -0.041 0.000 0.743 97 E HN 0.164 nan 8.360 nan 0.000 0.453 98 T N 1.254 115.770 114.554 -0.062 0.000 2.746 98 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 98 T C 1.939 176.553 174.700 -0.143 0.000 1.039 98 T CA 1.085 63.126 62.100 -0.099 0.000 1.142 98 T CB -0.181 68.653 68.868 -0.056 0.000 0.866 98 T HN 0.140 nan 8.240 nan 0.000 0.444 99 L N 0.622 121.799 121.223 -0.076 0.000 2.046 99 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 99 L C 2.874 179.724 176.870 -0.034 0.000 1.077 99 L CA 1.403 56.222 54.840 -0.034 0.000 0.747 99 L CB -0.453 41.628 42.059 0.036 0.000 0.896 99 L HN 0.284 nan 8.230 nan 0.000 0.432 100 Q N -0.304 119.475 119.800 -0.035 0.000 2.083 100 Q HA -0.150 4.189 4.340 -0.001 0.000 0.198 100 Q C 2.297 178.273 176.000 -0.041 0.000 0.969 100 Q CA 1.416 57.204 55.803 -0.024 0.000 0.838 100 Q CB -0.054 28.668 28.738 -0.026 0.000 0.900 100 Q HN 0.488 nan 8.270 nan 0.000 0.436 101 A N 0.522 123.304 122.820 -0.064 0.000 1.972 101 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 101 A C 1.722 179.256 177.584 -0.083 0.000 1.169 101 A CA 1.460 53.457 52.037 -0.065 0.000 0.635 101 A CB -0.246 18.713 19.000 -0.068 0.000 0.810 101 A HN 0.357 nan 8.150 nan 0.000 0.446 102 E N -0.472 119.645 120.200 -0.140 0.000 2.452 102 E HA 0.254 4.603 4.350 -0.001 0.000 0.197 102 E C 0.730 177.292 176.600 -0.062 0.000 1.022 102 E CA 0.476 56.779 56.400 -0.161 0.000 0.890 102 E CB 0.006 29.426 29.700 -0.467 0.000 0.918 102 E HN 0.527 nan 8.360 nan 0.000 0.496 103 A N 1.652 124.450 122.820 -0.036 0.000 2.477 103 A HA 0.100 4.419 4.320 -0.001 0.000 0.246 103 A C 1.352 178.941 177.584 0.008 0.000 1.078 103 A CA 0.501 52.542 52.037 0.008 0.000 0.770 103 A CB 0.359 19.370 19.000 0.018 0.000 1.011 103 A HN 0.136 nan 8.150 nan 0.000 0.494 104 S N 1.676 117.388 115.700 0.020 0.000 2.524 104 S HA 0.114 4.584 4.470 -0.001 0.000 0.216 104 S C 0.692 175.301 174.600 0.015 0.000 0.987 104 S CA 0.533 58.744 58.200 0.018 0.000 0.909 104 S CB -1.087 62.128 63.200 0.026 0.000 0.781 104 S HN 1.502 nan 8.310 nan 0.000 0.521 105 V N 0.151 120.073 119.914 0.014 0.000 2.953 105 V HA 0.498 4.617 4.120 -0.001 0.000 0.304 105 V C -0.400 175.699 176.094 0.010 0.000 1.073 105 V CA -1.081 61.225 62.300 0.010 0.000 1.064 105 V CB 0.497 32.320 31.823 0.001 0.000 1.047 105 V HN 0.123 nan 8.190 nan 0.000 0.478 106 D N 1.508 121.914 120.400 0.011 0.000 2.255 106 D HA 0.506 5.145 4.640 -0.001 0.000 0.249 106 D C -0.260 176.049 176.300 0.014 0.000 1.078 106 D CA 0.127 54.134 54.000 0.012 0.000 0.896 106 D CB 1.921 42.728 40.800 0.011 0.000 1.194 106 D HN 0.769 nan 8.370 nan 0.000 0.429 107 V N 0.657 120.582 119.914 0.018 0.000 2.735 107 V HA 0.355 4.475 4.120 -0.001 0.000 0.310 107 V C -0.266 175.853 176.094 0.042 0.000 1.061 107 V CA -0.743 61.572 62.300 0.024 0.000 0.913 107 V CB 2.015 33.848 31.823 0.017 0.000 1.005 107 V HN 0.416 nan 8.190 nan 0.000 0.428 108 E N 2.946 123.186 120.200 0.067 0.000 2.390 108 E HA 0.227 4.577 4.350 -0.001 0.000 0.261 108 E C -0.528 176.152 176.600 0.133 0.000 1.076 108 E CA -0.071 56.401 56.400 0.121 0.000 0.905 108 E CB 0.719 30.551 29.700 0.219 0.000 0.984 108 E HN 0.967 nan 8.360 nan 0.000 0.427 109 D N 1.312 121.815 120.400 0.171 0.000 2.346 109 D HA -0.067 4.572 4.640 -0.001 0.000 0.249 109 D C 0.610 176.992 176.300 0.138 0.000 1.308 109 D CA -0.197 53.885 54.000 0.136 0.000 0.987 109 D CB 0.468 41.349 40.800 0.134 0.000 1.114 109 D HN 0.241 nan 8.370 nan 0.000 0.529 110 E N -0.689 119.560 120.200 0.081 0.000 2.478 110 E HA -0.038 4.311 4.350 -0.001 0.000 0.198 110 E C -0.241 176.371 176.600 0.019 0.000 1.046 110 E CA 0.390 56.824 56.400 0.057 0.000 0.870 110 E CB -0.248 29.473 29.700 0.035 0.000 0.818 110 E HN 0.420 nan 8.360 nan 0.000 0.527 111 D N 0.105 120.489 120.400 -0.025 0.000 2.361 111 D HA 0.060 4.700 4.640 -0.001 0.000 0.239 111 D C 0.004 176.135 176.300 -0.283 0.000 1.200 111 D CA -0.043 53.830 54.000 -0.211 0.000 0.915 111 D CB 1.244 41.800 40.800 -0.407 0.000 1.170 111 D HN -0.262 nan 8.370 nan 0.000 0.444 112 V N 1.699 121.407 119.914 -0.342 0.000 2.398 112 V HA 0.254 4.373 4.120 -0.001 0.000 0.286 112 V C -0.504 175.358 176.094 -0.386 0.000 1.026 112 V CA -0.497 61.691 62.300 -0.187 0.000 0.868 112 V CB 0.428 32.217 31.823 -0.057 0.000 0.982 112 V HN 0.369 nan 8.190 nan 0.000 0.443 113 Y N 1.713 122.040 120.300 0.045 0.000 2.596 113 Y HA 0.456 5.006 4.550 -0.001 0.000 0.326 113 Y C 0.657 176.546 175.900 -0.019 0.000 1.167 113 Y CA -1.060 57.047 58.100 0.011 0.000 1.246 113 Y CB 0.952 39.418 38.460 0.011 0.000 1.347 113 Y HN 0.830 nan 8.280 nan 0.000 0.515 114 D N -0.458 120.034 120.400 0.154 0.000 2.371 114 D HA 0.002 4.642 4.640 -0.001 0.000 0.242 114 D C 0.790 177.097 176.300 0.012 0.000 1.218 114 D CA -0.242 53.793 54.000 0.059 0.000 0.945 114 D CB 0.734 41.564 40.800 0.050 0.000 1.137 114 D HN 0.446 nan 8.370 nan 0.000 0.464 115 I N -0.170 120.393 120.570 -0.012 0.000 2.315 115 I HA -0.120 4.049 4.170 -0.001 0.000 0.248 115 I C 2.144 178.224 176.117 -0.061 0.000 1.117 115 I CA 1.224 62.491 61.300 -0.055 0.000 1.404 115 I CB -0.229 37.746 38.000 -0.041 0.000 1.071 115 I HN 0.384 nan 8.210 nan 0.000 0.419 116 R N -0.651 119.834 120.500 -0.025 0.000 2.096 116 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 116 R C 2.148 178.438 176.300 -0.016 0.000 1.127 116 R CA 1.942 58.033 56.100 -0.014 0.000 0.968 116 R CB -0.724 29.578 30.300 0.002 0.000 0.861 116 R HN 0.368 nan 8.270 nan 0.000 0.440 117 T N 0.415 114.957 114.554 -0.019 0.000 2.732 117 T HA -0.085 4.264 4.350 -0.001 0.000 0.261 117 T C 2.011 176.677 174.700 -0.056 0.000 1.040 117 T CA 1.551 63.630 62.100 -0.035 0.000 1.145 117 T CB -0.147 68.710 68.868 -0.019 0.000 0.866 117 T HN 0.203 nan 8.240 nan 0.000 0.427 118 S N 1.570 117.206 115.700 -0.107 0.000 2.359 118 S HA -0.104 4.365 4.470 -0.001 0.000 0.223 118 S C 1.966 176.464 174.600 -0.169 0.000 1.039 118 S CA 0.997 59.004 58.200 -0.321 0.000 1.042 118 S CB -0.559 62.187 63.200 -0.757 0.000 0.915 118 S HN 0.136 nan 8.310 nan 0.000 0.439 119 L N 1.471 122.641 121.223 -0.088 0.000 2.017 119 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 119 L C 2.646 179.577 176.870 0.101 0.000 1.073 119 L CA 1.744 56.614 54.840 0.051 0.000 0.745 119 L CB -1.483 40.595 42.059 0.032 0.000 0.894 119 L HN 0.317 nan 8.230 nan 0.000 0.432 120 A N -0.490 122.364 122.820 0.057 0.000 1.902 120 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 120 A C 2.117 179.745 177.584 0.073 0.000 1.181 120 A CA 1.836 53.909 52.037 0.061 0.000 0.623 120 A CB -0.660 18.357 19.000 0.029 0.000 0.818 120 A HN 0.497 nan 8.150 nan 0.000 0.443 121 N N 0.842 119.579 118.700 0.063 0.000 2.061 121 N HA -0.151 4.588 4.740 -0.001 0.000 0.193 121 N C 1.164 176.755 175.510 0.134 0.000 1.030 121 N CA 1.691 54.791 53.050 0.084 0.000 0.856 121 N CB -0.553 37.990 38.487 0.094 0.000 1.023 121 N HN 0.471 nan 8.380 nan 0.000 0.424 122 D N 0.454 120.977 120.400 0.204 0.000 2.117 122 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 122 D C 1.909 178.401 176.300 0.320 0.000 0.987 122 D CA 0.598 54.740 54.000 0.237 0.000 0.829 122 D CB -0.230 40.779 40.800 0.348 0.000 0.961 122 D HN 0.294 nan 8.370 nan 0.000 0.460 123 M N 0.358 120.132 119.600 0.291 0.000 2.175 123 M HA -0.101 4.379 4.480 -0.001 0.000 0.264 123 M C 2.024 178.455 176.300 0.218 0.000 1.063 123 M CA 1.130 56.605 55.300 0.291 0.000 1.119 123 M CB 0.112 32.811 32.600 0.166 0.000 1.377 123 M HN -0.006 nan 8.290 nan 0.000 0.415 124 A N 1.311 124.216 122.820 0.141 0.000 1.859 124 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 124 A C 1.937 179.574 177.584 0.088 0.000 1.198 124 A CA 2.056 54.150 52.037 0.095 0.000 0.629 124 A CB -1.183 17.853 19.000 0.060 0.000 0.830 124 A HN 0.597 nan 8.150 nan 0.000 0.446 125 I N -1.981 118.628 120.570 0.066 0.000 2.113 125 I HA -0.395 3.775 4.170 -0.001 0.000 0.242 125 I C 2.510 178.638 176.117 0.019 0.000 1.057 125 I CA 2.323 63.626 61.300 0.005 0.000 1.314 125 I CB -0.743 37.214 38.000 -0.071 0.000 1.022 125 I HN 0.458 nan 8.210 nan 0.000 0.408 126 Y N 0.827 121.150 120.300 0.038 0.000 2.207 126 Y HA -0.190 4.359 4.550 -0.001 0.000 0.287 126 Y C 2.649 178.561 175.900 0.020 0.000 1.156 126 Y CA 1.437 59.556 58.100 0.031 0.000 1.182 126 Y CB -0.737 37.750 38.460 0.046 0.000 0.979 126 Y HN 0.183 nan 8.280 nan 0.000 0.521 127 G N -0.488 108.426 108.800 0.189 0.000 2.402 127 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.216 127 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.216 127 G C 1.156 176.094 174.900 0.064 0.000 1.162 127 G CA 1.249 46.413 45.100 0.107 0.000 0.777 127 G HN 0.273 nan 8.290 nan 0.000 0.539 128 D N 0.546 120.977 120.400 0.052 0.000 2.144 128 D HA -0.025 4.614 4.640 -0.001 0.000 0.200 128 D C 2.490 178.798 176.300 0.013 0.000 0.978 128 D CA 0.335 54.349 54.000 0.023 0.000 0.833 128 D CB -0.117 40.694 40.800 0.019 0.000 0.961 128 D HN 0.350 nan 8.370 nan 0.000 0.470 129 I N 0.385 120.970 120.570 0.024 0.000 2.394 129 I HA -0.178 3.991 4.170 -0.001 0.000 0.251 129 I C 2.172 178.302 176.117 0.022 0.000 1.136 129 I CA 0.588 61.899 61.300 0.018 0.000 1.425 129 I CB -0.008 37.996 38.000 0.008 0.000 1.079 129 I HN -0.048 nan 8.210 nan 0.000 0.425 130 I N 0.481 121.079 120.570 0.046 0.000 2.353 130 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 130 I C 2.417 178.527 176.117 -0.012 0.000 1.119 130 I CA 1.346 62.665 61.300 0.032 0.000 1.417 130 I CB -0.174 37.858 38.000 0.052 0.000 1.078 130 I HN 0.201 nan 8.210 nan 0.000 0.421 131 E N 0.773 120.960 120.200 -0.021 0.000 2.028 131 E HA -0.179 4.170 4.350 -0.001 0.000 0.190 131 E C 2.390 178.922 176.600 -0.113 0.000 0.984 131 E CA 1.127 57.497 56.400 -0.050 0.000 0.800 131 E CB -0.226 29.453 29.700 -0.035 0.000 0.758 131 E HN 0.469 nan 8.360 nan 0.000 0.448 132 A N 1.062 123.798 122.820 -0.139 0.000 1.903 132 A HA -0.274 4.046 4.320 -0.001 0.000 0.219 132 A C 2.395 179.722 177.584 -0.429 0.000 1.191 132 A CA 2.394 54.244 52.037 -0.312 0.000 0.638 132 A CB -1.125 17.770 19.000 -0.175 0.000 0.823 132 A HN 0.219 nan 8.150 nan 0.000 0.451 133 T N -0.938 113.520 114.554 -0.160 0.000 2.812 133 T HA -0.097 4.253 4.350 -0.001 0.000 0.264 133 T C 2.039 176.707 174.700 -0.054 0.000 1.042 133 T CA 1.358 63.426 62.100 -0.053 0.000 1.140 133 T CB -0.224 68.648 68.868 0.007 0.000 0.870 133 T HN 0.522 nan 8.240 nan 0.000 0.445 134 R N 0.961 121.423 120.500 -0.064 0.000 2.119 134 R HA -0.149 4.191 4.340 -0.001 0.000 0.246 134 R C 2.502 178.765 176.300 -0.062 0.000 1.146 134 R CA 1.758 57.829 56.100 -0.048 0.000 0.962 134 R CB -0.201 30.072 30.300 -0.046 0.000 0.863 134 R HN 0.551 nan 8.270 nan 0.000 0.442 135 E N -1.058 119.055 120.200 -0.145 0.000 2.072 135 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 135 E C 1.783 178.367 176.600 -0.028 0.000 0.985 135 E CA 1.141 57.464 56.400 -0.128 0.000 0.801 135 E CB -0.067 29.506 29.700 -0.212 0.000 0.750 135 E HN 0.606 nan 8.360 nan 0.000 0.452 136 H N -0.730 118.338 119.070 -0.004 0.000 2.495 136 H HA -0.052 4.503 4.556 -0.001 0.000 0.287 136 H C 2.423 177.745 175.328 -0.010 0.000 1.033 136 H CA 1.232 57.275 56.048 -0.008 0.000 1.307 136 H CB 0.195 29.952 29.762 -0.008 0.000 1.401 136 H HN 0.143 nan 8.280 nan 0.000 0.555 137 T N -0.352 114.269 114.554 0.112 0.000 2.951 137 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 137 T C 1.590 176.318 174.700 0.046 0.000 1.073 137 T CA 1.121 63.259 62.100 0.064 0.000 1.134 137 T CB 0.107 68.998 68.868 0.038 0.000 0.884 137 T HN 0.470 nan 8.240 nan 0.000 0.479 138 E N 0.451 120.675 120.200 0.040 0.000 2.122 138 E HA 0.080 4.430 4.350 -0.001 0.000 0.190 138 E C 2.073 178.690 176.600 0.028 0.000 0.977 138 E CA 0.550 56.967 56.400 0.029 0.000 0.820 138 E CB -0.246 29.465 29.700 0.019 0.000 0.770 138 E HN 0.317 nan 8.360 nan 0.000 0.462 139 L N 1.809 123.062 121.223 0.049 0.000 1.971 139 L HA -0.233 4.107 4.340 -0.001 0.000 0.215 139 L C 2.380 179.251 176.870 0.002 0.000 1.072 139 L CA 2.274 57.138 54.840 0.040 0.000 0.758 139 L CB -0.817 41.291 42.059 0.082 0.000 0.889 139 L HN 0.099 nan 8.230 nan 0.000 0.433 140 A N -0.924 121.897 122.820 0.001 0.000 1.884 140 A HA -0.277 4.042 4.320 -0.001 0.000 0.219 140 A C 2.164 179.696 177.584 -0.086 0.000 1.197 140 A CA 2.116 54.130 52.037 -0.040 0.000 0.637 140 A CB -0.819 18.171 19.000 -0.017 0.000 0.827 140 A HN 0.635 nan 8.150 nan 0.000 0.450 141 E N -0.353 119.820 120.200 -0.046 0.000 2.153 141 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 141 E C 1.749 178.295 176.600 -0.090 0.000 0.988 141 E CA 1.410 57.770 56.400 -0.066 0.000 0.811 141 E CB -0.386 29.349 29.700 0.057 0.000 0.746 141 E HN 0.789 nan 8.360 nan 0.000 0.466 142 N N 0.223 118.895 118.700 -0.045 0.000 2.354 142 N HA -0.033 4.706 4.740 -0.001 0.000 0.179 142 N C 1.502 176.980 175.510 -0.053 0.000 1.021 142 N CA 0.154 53.187 53.050 -0.029 0.000 0.887 142 N CB 0.087 38.569 38.487 -0.009 0.000 0.974 142 N HN 0.033 nan 8.380 nan 0.000 0.437 143 L N 0.082 121.261 121.223 -0.074 0.000 2.650 143 L HA 0.185 4.525 4.340 -0.001 0.000 0.235 143 L C 1.324 178.109 176.870 -0.142 0.000 1.149 143 L CA 0.078 54.868 54.840 -0.083 0.000 0.887 143 L CB -0.379 41.639 42.059 -0.069 0.000 1.021 143 L HN 0.151 nan 8.230 nan 0.000 0.441 144 G N -0.050 108.602 108.800 -0.247 0.000 2.166 144 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 144 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 144 G C 0.224 174.789 174.900 -0.559 0.000 0.986 144 G CA 0.474 45.297 45.100 -0.462 0.000 0.683 144 G HN 0.433 nan 8.290 nan 0.000 0.527 145 D N 0.248 120.433 120.400 -0.359 0.000 2.508 145 D HA 0.253 4.892 4.640 -0.001 0.000 0.224 145 D C 1.556 177.744 176.300 -0.187 0.000 1.171 145 D CA -0.490 53.389 54.000 -0.201 0.000 1.006 145 D CB -0.237 40.499 40.800 -0.106 0.000 1.073 145 D HN 0.493 nan 8.370 nan 0.000 0.513 146 H N 1.549 120.629 119.070 0.016 0.000 2.470 146 H HA 0.014 4.569 4.556 -0.001 0.000 0.289 146 H C 1.749 177.107 175.328 0.049 0.000 1.033 146 H CA 0.978 57.043 56.048 0.029 0.000 1.331 146 H CB 0.239 30.010 29.762 0.015 0.000 1.414 146 H HN 0.467 nan 8.280 nan 0.000 0.545 147 A N 0.811 123.708 122.820 0.128 0.000 1.902 147 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 147 A C 2.570 180.218 177.584 0.107 0.000 1.181 147 A CA 2.014 54.114 52.037 0.104 0.000 0.623 147 A CB -0.851 18.182 19.000 0.055 0.000 0.818 147 A HN 0.319 nan 8.150 nan 0.000 0.443 148 T N 0.139 114.725 114.554 0.053 0.000 2.777 148 T HA 0.016 4.366 4.350 -0.001 0.000 0.266 148 T C 2.195 176.922 174.700 0.045 0.000 1.040 148 T CA 1.492 63.609 62.100 0.029 0.000 1.141 148 T CB -0.376 68.487 68.868 -0.007 0.000 0.868 148 T HN 0.584 nan 8.240 nan 0.000 0.444 149 A N 0.861 123.718 122.820 0.062 0.000 1.898 149 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 149 A C 1.983 179.616 177.584 0.080 0.000 1.181 149 A CA 2.095 54.172 52.037 0.067 0.000 0.620 149 A CB -0.870 18.178 19.000 0.080 0.000 0.819 149 A HN 0.676 nan 8.150 nan 0.000 0.442 150 H N -0.709 118.385 119.070 0.040 0.000 2.321 150 H HA -0.094 4.461 4.556 -0.001 0.000 0.300 150 H C 1.988 177.325 175.328 0.015 0.000 1.087 150 H CA 2.164 58.230 56.048 0.029 0.000 1.319 150 H CB -0.230 29.550 29.762 0.032 0.000 1.379 150 H HN 0.383 nan 8.280 nan 0.000 0.501 151 M N -0.094 119.516 119.600 0.017 0.000 2.159 151 M HA -0.143 4.337 4.480 -0.001 0.000 0.263 151 M C 1.808 178.063 176.300 -0.074 0.000 1.063 151 M CA 1.550 56.820 55.300 -0.050 0.000 1.110 151 M CB -0.162 32.451 32.600 0.023 0.000 1.374 151 M HN 0.448 nan 8.290 nan 0.000 0.411 152 L N -0.075 121.127 121.223 -0.035 0.000 2.042 152 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 152 L C 2.658 179.499 176.870 -0.048 0.000 1.076 152 L CA 1.514 56.342 54.840 -0.020 0.000 0.749 152 L CB -0.615 41.456 42.059 0.021 0.000 0.893 152 L HN 0.344 nan 8.230 nan 0.000 0.432 153 R N -0.447 120.006 120.500 -0.079 0.000 2.075 153 R HA -0.124 4.216 4.340 -0.001 0.000 0.232 153 R C 2.188 178.411 176.300 -0.129 0.000 1.126 153 R CA 0.970 57.015 56.100 -0.092 0.000 0.963 153 R CB -0.240 30.002 30.300 -0.097 0.000 0.858 153 R HN 0.378 nan 8.270 nan 0.000 0.435 154 E N -0.099 119.976 120.200 -0.209 0.000 2.110 154 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 154 E C 2.031 178.568 176.600 -0.106 0.000 0.988 154 E CA 1.502 57.787 56.400 -0.192 0.000 0.804 154 E CB -0.121 29.420 29.700 -0.265 0.000 0.745 154 E HN 0.509 nan 8.360 nan 0.000 0.458 155 G N 0.942 109.691 108.800 -0.084 0.000 2.453 155 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.215 155 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.215 155 G C 1.589 176.469 174.900 -0.034 0.000 1.147 155 G CA 0.043 45.111 45.100 -0.053 0.000 0.802 155 G HN 0.139 nan 8.290 nan 0.000 0.535 156 L N 0.946 122.147 121.223 -0.036 0.000 2.042 156 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 156 L C 2.379 179.232 176.870 -0.029 0.000 1.076 156 L CA 1.352 56.179 54.840 -0.021 0.000 0.749 156 L CB -0.283 41.761 42.059 -0.024 0.000 0.893 156 L HN 0.159 nan 8.230 nan 0.000 0.432 157 I N -0.707 119.835 120.570 -0.048 0.000 2.394 157 I HA -0.187 3.983 4.170 -0.001 0.000 0.251 157 I C 2.096 178.181 176.117 -0.055 0.000 1.136 157 I CA 1.125 62.391 61.300 -0.057 0.000 1.425 157 I CB -0.355 37.607 38.000 -0.062 0.000 1.079 157 I HN 0.401 nan 8.210 nan 0.000 0.425 158 E N 0.301 120.477 120.200 -0.040 0.000 2.107 158 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 158 E C 2.139 178.736 176.600 -0.005 0.000 0.982 158 E CA 0.704 57.087 56.400 -0.028 0.000 0.809 158 E CB -0.274 29.415 29.700 -0.018 0.000 0.756 158 E HN 0.304 nan 8.360 nan 0.000 0.459 159 L N 1.678 122.919 121.223 0.029 0.000 2.056 159 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 159 L C 2.089 178.969 176.870 0.016 0.000 1.078 159 L CA 1.587 56.501 54.840 0.122 0.000 0.749 159 L CB -0.879 41.275 42.059 0.159 0.000 0.901 159 L HN 0.147 nan 8.230 nan 0.000 0.433 160 E N -0.919 119.263 120.200 -0.029 0.000 2.150 160 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 160 E C 1.631 178.142 176.600 -0.149 0.000 0.985 160 E CA 1.080 57.431 56.400 -0.082 0.000 0.814 160 E CB -0.078 29.577 29.700 -0.075 0.000 0.752 160 E HN 0.444 nan 8.360 nan 0.000 0.466 161 D N 1.321 121.624 120.400 -0.162 0.000 2.117 161 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 161 D C 1.475 177.559 176.300 -0.360 0.000 0.987 161 D CA 1.121 54.961 54.000 -0.267 0.000 0.829 161 D CB -0.010 40.657 40.800 -0.221 0.000 0.961 161 D HN -0.002 nan 8.370 nan 0.000 0.460 162 D N -0.208 120.066 120.400 -0.210 0.000 2.144 162 D HA -0.051 4.588 4.640 -0.001 0.000 0.200 162 D C 1.990 178.077 176.300 -0.355 0.000 0.978 162 D CA 1.239 55.181 54.000 -0.097 0.000 0.833 162 D CB -0.519 40.253 40.800 -0.047 0.000 0.961 162 D HN 0.276 nan 8.370 nan 0.000 0.470 163 A N 0.786 123.185 122.820 -0.702 0.000 1.883 163 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 163 A C 2.102 179.542 177.584 -0.239 0.000 1.186 163 A CA 1.844 53.505 52.037 -0.625 0.000 0.624 163 A CB -1.040 17.751 19.000 -0.349 0.000 0.822 163 A HN 0.428 nan 8.150 nan 0.000 0.444 164 H N -1.817 117.078 119.070 -0.292 0.000 2.423 164 H HA -0.160 4.396 4.556 -0.001 0.000 0.297 164 H C 1.963 177.133 175.328 -0.264 0.000 1.075 164 H CA 1.720 57.596 56.048 -0.287 0.000 1.342 164 H CB -0.131 29.424 29.762 -0.346 0.000 1.395 164 H HN 0.577 nan 8.280 nan 0.000 0.530 165 H N 0.623 119.459 119.070 -0.390 0.000 2.357 165 H HA -0.061 4.495 4.556 -0.001 0.000 0.301 165 H C 2.691 177.749 175.328 -0.451 0.000 1.082 165 H CA 1.176 56.895 56.048 -0.548 0.000 1.342 165 H CB -0.149 29.327 29.762 -0.477 0.000 1.389 165 H HN 0.402 nan 8.280 nan 0.000 0.511 166 I N 0.414 120.956 120.570 -0.045 0.000 2.252 166 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 166 I C 2.494 178.647 176.117 0.060 0.000 1.102 166 I CA 1.125 62.495 61.300 0.116 0.000 1.385 166 I CB -0.197 37.898 38.000 0.159 0.000 1.064 166 I HN 0.290 nan 8.210 nan 0.000 0.414 167 E N 0.447 120.618 120.200 -0.048 0.000 2.085 167 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 167 E C 2.079 178.689 176.600 0.017 0.000 0.994 167 E CA 1.470 57.855 56.400 -0.024 0.000 0.801 167 E CB -0.071 29.589 29.700 -0.067 0.000 0.743 167 E HN 0.596 nan 8.360 nan 0.000 0.453 168 H N -1.927 116.964 119.070 -0.297 0.000 2.457 168 H HA -0.111 4.444 4.556 -0.001 0.000 0.294 168 H C 1.551 176.736 175.328 -0.240 0.000 1.064 168 H CA 0.733 56.591 56.048 -0.317 0.000 1.330 168 H CB 0.210 29.693 29.762 -0.466 0.000 1.395 168 H HN 0.255 nan 8.280 nan 0.000 0.541 169 Y N 0.355 120.610 120.300 -0.075 0.000 2.352 169 Y HA -0.100 4.450 4.550 -0.001 0.000 0.292 169 Y C 2.049 177.914 175.900 -0.057 0.000 1.136 169 Y CA 0.822 58.864 58.100 -0.097 0.000 1.227 169 Y CB 0.066 38.451 38.460 -0.124 0.000 0.991 169 Y HN 0.146 nan 8.280 nan 0.000 0.545 170 L N -0.606 120.701 121.223 0.141 0.000 2.607 170 L HA 0.066 4.406 4.340 -0.001 0.000 0.228 170 L C 0.679 177.574 176.870 0.041 0.000 1.123 170 L CA -0.052 54.837 54.840 0.082 0.000 0.890 170 L CB -0.033 42.068 42.059 0.071 0.000 1.103 170 L HN -0.026 nan 8.230 nan 0.000 0.468 171 E N 1.302 121.512 120.200 0.017 0.000 2.392 171 E HA -0.022 4.328 4.350 -0.001 0.000 0.259 171 E C -0.166 176.421 176.600 -0.021 0.000 1.108 171 E CA -0.022 56.368 56.400 -0.016 0.000 0.916 171 E CB 0.743 30.396 29.700 -0.078 0.000 0.989 171 E HN 0.133 nan 8.360 nan 0.000 0.432 172 D N 1.167 121.552 120.400 -0.024 0.000 2.994 172 D HA 0.125 4.764 4.640 -0.001 0.000 0.240 172 D C -0.496 175.786 176.300 -0.030 0.000 1.195 172 D CA -0.159 53.830 54.000 -0.019 0.000 0.957 172 D CB -0.060 40.733 40.800 -0.012 0.000 1.105 172 D HN 0.033 nan 8.370 nan 0.000 0.477 173 D N -0.513 119.864 120.400 -0.039 0.000 2.581 173 D HA 0.614 5.254 4.640 -0.001 0.000 0.232 173 D C -1.333 174.948 176.300 -0.033 0.000 1.143 173 D CA -0.419 53.555 54.000 -0.043 0.000 0.881 173 D CB 2.498 43.256 40.800 -0.070 0.000 1.500 173 D HN 0.090 nan 8.370 nan 0.000 0.458 174 T N 0.927 115.464 114.554 -0.027 0.000 2.786 174 T HA 0.264 4.614 4.350 -0.001 0.000 0.316 174 T C 0.484 175.173 174.700 -0.019 0.000 1.503 174 T CA -0.514 61.575 62.100 -0.019 0.000 1.019 174 T CB 0.672 69.537 68.868 -0.005 0.000 1.415 174 T HN 0.261 nan 8.240 nan 0.000 0.496 175 L N 2.023 123.237 121.223 -0.015 0.000 2.313 175 L HA 0.228 4.568 4.340 -0.001 0.000 0.214 175 L C 1.020 177.886 176.870 -0.006 0.000 1.119 175 L CA 0.292 55.125 54.840 -0.012 0.000 0.809 175 L CB 0.065 42.117 42.059 -0.011 0.000 0.933 175 L HN 0.464 nan 8.230 nan 0.000 0.449 176 V N 0.536 120.449 119.914 -0.002 0.000 2.901 176 V HA -0.011 4.109 4.120 -0.001 0.000 0.307 176 V C 0.610 176.704 176.094 -0.002 0.000 1.084 176 V CA 0.415 62.715 62.300 0.001 0.000 1.184 176 V CB 0.721 32.547 31.823 0.005 0.000 0.941 176 V HN 0.435 nan 8.190 nan 0.000 0.493 177 T N 1.062 115.616 114.554 -0.001 0.000 2.916 177 T HA 0.414 4.764 4.350 -0.001 0.000 0.292 177 T C 0.384 175.084 174.700 0.000 0.000 1.055 177 T CA -0.616 61.484 62.100 -0.001 0.000 1.009 177 T CB 1.875 70.742 68.868 -0.002 0.000 1.118 177 T HN 0.392 nan 8.240 nan 0.000 0.497 178 Q N 1.655 121.455 119.800 -0.000 0.000 2.045 178 Q HA 0.005 4.345 4.340 -0.001 0.000 0.206 178 Q C 2.314 178.315 176.000 0.001 0.000 0.991 178 Q CA 2.861 58.664 55.803 0.001 0.000 0.851 178 Q CB -1.324 27.414 28.738 0.000 0.000 0.911 178 Q HN 1.014 nan 8.270 nan 0.000 0.418 179 G N 0.160 108.960 108.800 0.000 0.000 2.766 179 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.222 179 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.222 179 G C 1.466 176.366 174.900 0.001 0.000 1.225 179 G CA 2.033 47.133 45.100 0.000 0.000 0.784 179 G HN 0.658 nan 8.290 nan 0.000 0.631 180 A N -0.561 122.260 122.820 0.002 0.000 2.125 180 A HA 0.279 4.599 4.320 -0.001 0.000 0.219 180 A C 1.359 178.945 177.584 0.004 0.000 1.156 180 A CA 0.681 52.719 52.037 0.003 0.000 0.671 180 A CB -0.207 18.795 19.000 0.003 0.000 0.794 180 A HN 0.310 nan 8.150 nan 0.000 0.459 181 L N 0.000 121.225 121.223 0.003 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 181 L CA 0.000 54.842 54.840 0.004 0.000 0.813 181 L CB 0.000 42.061 42.059 0.004 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502