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 3fzb_1_H DATA FIRST_RESID 4 DATA SEQUENCE MKHTELRAAV LDALEKHDTG ATFFDGRPAV FDEADFPAVA VYLTGAEYTG DATA SEQUENCE XXLDSDTWQA ELHIEVFLPA QVPDSELDAW MESRIYPVMS DIPALSDLIT DATA SEQUENCE SMVASGYDYR RDDDAGLWSS ADLTYVITYE M 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.244 176.300 -0.093 0.000 1.140 4 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 4 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 5 K N 0.203 120.531 120.400 -0.120 0.000 2.057 5 K HA 0.010 4.329 4.320 -0.001 0.000 0.207 5 K C 1.736 178.293 176.600 -0.073 0.000 1.049 5 K CA 2.911 59.134 56.287 -0.106 0.000 0.931 5 K CB -0.361 32.059 32.500 -0.132 0.000 0.714 5 K HN 0.935 nan 8.250 nan 0.000 0.440 6 H N -1.395 117.528 119.070 -0.245 0.000 2.387 6 H HA -0.111 4.444 4.556 -0.001 0.000 0.299 6 H C 1.592 176.846 175.328 -0.124 0.000 1.099 6 H CA 1.435 57.362 56.048 -0.202 0.000 1.315 6 H CB 0.181 29.865 29.762 -0.131 0.000 1.380 6 H HN 0.221 nan 8.280 nan 0.000 0.513 7 T N 0.363 114.937 114.554 0.033 0.000 2.857 7 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 7 T C 1.787 176.474 174.700 -0.021 0.000 1.048 7 T CA 1.037 63.139 62.100 0.003 0.000 1.139 7 T CB -0.028 68.833 68.868 -0.012 0.000 0.874 7 T HN 0.455 nan 8.240 nan 0.000 0.455 8 E N 0.747 120.923 120.200 -0.040 0.000 2.051 8 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 8 E C 2.225 178.792 176.600 -0.055 0.000 0.991 8 E CA 0.843 57.215 56.400 -0.046 0.000 0.799 8 E CB -0.270 29.399 29.700 -0.052 0.000 0.748 8 E HN 0.401 nan 8.360 nan 0.000 0.449 9 L N 0.633 121.807 121.223 -0.082 0.000 1.955 9 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 9 L C 2.687 179.520 176.870 -0.061 0.000 1.072 9 L CA 1.477 56.259 54.840 -0.097 0.000 0.755 9 L CB -0.529 41.423 42.059 -0.177 0.000 0.888 9 L HN 0.059 nan 8.230 nan 0.000 0.432 10 R N -0.235 120.238 120.500 -0.045 0.000 2.117 10 R HA -0.217 4.122 4.340 -0.001 0.000 0.243 10 R C 2.340 178.637 176.300 -0.005 0.000 1.143 10 R CA 1.476 57.571 56.100 -0.008 0.000 0.968 10 R CB -0.553 29.761 30.300 0.023 0.000 0.863 10 R HN 0.458 nan 8.270 nan 0.000 0.444 11 A N 1.082 123.891 122.820 -0.017 0.000 1.873 11 A HA -0.085 4.234 4.320 -0.001 0.000 0.215 11 A C 2.388 179.951 177.584 -0.035 0.000 1.186 11 A CA 1.541 53.562 52.037 -0.025 0.000 0.616 11 A CB -0.701 18.282 19.000 -0.029 0.000 0.823 11 A HN 0.393 nan 8.150 nan 0.000 0.442 12 A N -0.715 122.082 122.820 -0.038 0.000 1.986 12 A HA -0.046 4.273 4.320 -0.001 0.000 0.220 12 A C 2.190 179.750 177.584 -0.039 0.000 1.171 12 A CA 2.078 54.091 52.037 -0.040 0.000 0.640 12 A CB -0.725 18.250 19.000 -0.042 0.000 0.811 12 A HN 0.412 nan 8.150 nan 0.000 0.451 13 V N -0.760 119.135 119.914 -0.032 0.000 2.426 13 V HA -0.105 4.014 4.120 -0.001 0.000 0.242 13 V C 2.444 178.535 176.094 -0.005 0.000 1.036 13 V CA 1.299 63.587 62.300 -0.019 0.000 1.044 13 V CB -0.652 31.165 31.823 -0.011 0.000 0.688 13 V HN 0.538 nan 8.190 nan 0.000 0.462 14 L N 0.137 121.357 121.223 -0.005 0.000 1.944 14 L HA -0.237 4.102 4.340 -0.001 0.000 0.218 14 L C 2.530 179.309 176.870 -0.150 0.000 1.075 14 L CA 2.138 56.959 54.840 -0.031 0.000 0.767 14 L CB -0.810 41.237 42.059 -0.020 0.000 0.890 14 L HN 0.379 nan 8.230 nan 0.000 0.434 15 D N 0.063 120.382 120.400 -0.134 0.000 2.156 15 D HA -0.301 4.338 4.640 -0.001 0.000 0.190 15 D C 2.072 178.287 176.300 -0.142 0.000 0.998 15 D CA 1.734 55.639 54.000 -0.158 0.000 0.842 15 D CB -0.617 40.123 40.800 -0.101 0.000 0.974 15 D HN 0.414 nan 8.370 nan 0.000 0.447 16 A N 1.025 123.796 122.820 -0.081 0.000 1.906 16 A HA -0.274 4.046 4.320 -0.001 0.000 0.222 16 A C 2.266 179.826 177.584 -0.040 0.000 1.282 16 A CA 2.425 54.432 52.037 -0.050 0.000 0.675 16 A CB -1.186 17.796 19.000 -0.030 0.000 0.838 16 A HN 0.278 nan 8.150 nan 0.000 0.469 17 L N 0.414 121.623 121.223 -0.023 0.000 2.141 17 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 17 L C 2.304 179.177 176.870 0.004 0.000 1.094 17 L CA 2.588 57.466 54.840 0.063 0.000 0.763 17 L CB -0.527 41.642 42.059 0.183 0.000 0.908 17 L HN 0.740 nan 8.230 nan 0.000 0.437 18 E N -1.789 118.200 120.200 -0.352 0.000 2.479 18 E HA 0.039 4.389 4.350 -0.001 0.000 0.193 18 E C 1.561 178.000 176.600 -0.269 0.000 1.049 18 E CA 0.594 56.586 56.400 -0.681 0.000 0.870 18 E CB -0.164 28.565 29.700 -1.619 0.000 0.944 18 E HN 0.336 nan 8.360 nan 0.000 0.492 19 K N 0.804 121.117 120.400 -0.145 0.000 2.555 19 K HA 0.021 4.340 4.320 -0.001 0.000 0.193 19 K C 0.765 177.349 176.600 -0.027 0.000 1.032 19 K CA 1.147 57.387 56.287 -0.079 0.000 1.004 19 K CB -1.436 31.028 32.500 -0.059 0.000 0.804 19 K HN 0.630 nan 8.250 nan 0.000 0.496 20 H N -2.363 116.711 119.070 0.006 0.000 2.508 20 H HA 0.542 5.097 4.556 -0.001 0.000 0.344 20 H C 1.489 176.858 175.328 0.068 0.000 1.192 20 H CA -0.008 56.064 56.048 0.040 0.000 1.290 20 H CB 0.437 30.234 29.762 0.059 0.000 1.571 20 H HN 0.465 nan 8.280 nan 0.000 0.555 21 D N 0.453 120.883 120.400 0.050 0.000 2.411 21 D HA -0.028 4.612 4.640 -0.001 0.000 0.226 21 D C 1.344 177.701 176.300 0.095 0.000 0.988 21 D CA 1.052 55.087 54.000 0.057 0.000 0.938 21 D CB -1.463 39.355 40.800 0.029 0.000 0.883 21 D HN 1.034 nan 8.370 nan 0.000 0.525 22 T N -2.053 112.584 114.554 0.138 0.000 2.609 22 T HA 0.287 4.637 4.350 -0.001 0.000 0.257 22 T C 1.310 176.160 174.700 0.250 0.000 1.032 22 T CA -0.067 62.156 62.100 0.205 0.000 1.244 22 T CB 0.563 69.659 68.868 0.380 0.000 1.003 22 T HN 0.356 nan 8.240 nan 0.000 0.507 23 G N 2.206 111.121 108.800 0.191 0.000 3.295 23 G HA2 0.440 4.400 3.960 -0.001 0.000 0.231 23 G HA3 0.440 4.400 3.960 -0.001 0.000 0.231 23 G C 0.584 175.596 174.900 0.186 0.000 1.277 23 G CA -0.165 45.039 45.100 0.173 0.000 1.013 23 G HN 1.162 nan 8.290 nan 0.000 0.509 24 A N -0.444 122.497 122.820 0.201 0.000 2.274 24 A HA 0.834 5.154 4.320 -0.001 0.000 0.297 24 A C 0.239 177.796 177.584 -0.045 0.000 1.191 24 A CA -0.299 51.767 52.037 0.048 0.000 0.889 24 A CB 0.873 19.823 19.000 -0.084 0.000 1.294 24 A HN 0.165 nan 8.150 nan 0.000 0.506 25 T N 0.555 115.018 114.554 -0.152 0.000 2.807 25 T HA 0.596 4.945 4.350 -0.001 0.000 0.279 25 T C -1.197 173.329 174.700 -0.290 0.000 0.993 25 T CA 0.135 62.159 62.100 -0.127 0.000 0.970 25 T CB 0.400 69.211 68.868 -0.095 0.000 0.950 25 T HN 0.301 nan 8.240 nan 0.000 0.441 26 F N 2.327 122.176 119.950 -0.168 0.000 2.443 26 F HA 0.671 5.198 4.527 -0.001 0.000 0.335 26 F C -0.355 175.276 175.800 -0.280 0.000 1.104 26 F CA -1.293 56.670 58.000 -0.062 0.000 1.013 26 F CB 0.959 39.958 39.000 -0.002 0.000 1.136 26 F HN 0.430 nan 8.300 nan 0.000 0.470 27 F N 0.594 120.660 119.950 0.193 0.000 2.495 27 F HA 0.247 4.774 4.527 -0.000 0.000 0.327 27 F C 0.203 176.072 175.800 0.114 0.000 1.103 27 F CA -1.272 56.788 58.000 0.101 0.000 0.949 27 F CB 1.496 40.503 39.000 0.012 0.000 1.142 27 F HN 0.374 nan 8.300 nan 0.000 0.457 28 D N 2.078 122.609 120.400 0.219 0.000 2.713 28 D HA 0.492 5.131 4.640 -0.001 0.000 0.229 28 D C 0.032 176.421 176.300 0.148 0.000 1.136 28 D CA 0.412 54.506 54.000 0.157 0.000 1.010 28 D CB -0.305 40.546 40.800 0.085 0.000 1.084 28 D HN 0.826 nan 8.370 nan 0.000 0.495 29 G N 1.258 110.172 108.800 0.189 0.000 2.307 29 G HA2 0.021 3.980 3.960 -0.001 0.000 0.348 29 G HA3 0.021 3.980 3.960 -0.001 0.000 0.348 29 G C -0.959 173.928 174.900 -0.022 0.000 1.603 29 G CA -1.355 43.807 45.100 0.102 0.000 0.961 29 G HN 0.249 nan 8.290 nan 0.000 0.686 30 R N 2.474 122.803 120.500 -0.286 0.000 2.474 30 R HA 0.343 4.682 4.340 -0.001 0.000 0.339 30 R C -1.115 174.904 176.300 -0.469 0.000 1.033 30 R CA -0.874 54.885 56.100 -0.568 0.000 0.997 30 R CB -0.183 29.425 30.300 -1.154 0.000 0.963 30 R HN 0.502 nan 8.270 nan 0.000 0.438 31 P HA 0.048 nan 4.420 nan 0.000 0.269 31 P C -0.590 176.266 177.300 -0.741 0.000 1.215 31 P CA -0.001 62.619 63.100 -0.800 0.000 0.780 31 P CB 1.491 32.293 31.700 -1.497 0.000 0.898 32 A N 2.102 124.598 122.820 -0.540 0.000 1.963 32 A HA 0.422 4.741 4.320 -0.001 0.000 0.207 32 A C 1.178 178.573 177.584 -0.316 0.000 1.243 32 A CA 1.182 53.016 52.037 -0.338 0.000 0.728 32 A CB -0.645 18.236 19.000 -0.199 0.000 0.895 32 A HN 0.568 nan 8.150 nan 0.000 0.467 33 V N -0.313 119.380 119.914 -0.368 0.000 2.417 33 V HA 0.705 4.824 4.120 -0.001 0.000 0.291 33 V C -1.013 174.871 176.094 -0.351 0.000 1.024 33 V CA -0.904 61.259 62.300 -0.228 0.000 0.861 33 V CB 0.768 32.522 31.823 -0.115 0.000 0.985 33 V HN 0.252 nan 8.190 nan 0.000 0.436 34 F N 2.685 122.562 119.950 -0.122 0.000 2.411 34 F HA 0.526 5.052 4.527 -0.002 0.000 0.352 34 F C 0.906 176.599 175.800 -0.179 0.000 1.123 34 F CA -0.269 57.605 58.000 -0.210 0.000 1.044 34 F CB 1.412 40.353 39.000 -0.098 0.000 1.135 34 F HN 0.722 nan 8.300 nan 0.000 0.461 35 D N 2.680 123.069 120.400 -0.017 0.000 2.351 35 D HA 0.071 4.710 4.640 -0.001 0.000 0.251 35 D C 1.050 177.203 176.300 -0.246 0.000 1.137 35 D CA -0.364 53.593 54.000 -0.072 0.000 0.879 35 D CB 0.807 41.576 40.800 -0.051 0.000 1.181 35 D HN 0.848 nan 8.370 nan 0.000 0.448 36 E N 0.489 120.605 120.200 -0.140 0.000 2.273 36 E HA -0.169 4.180 4.350 -0.001 0.000 0.198 36 E C 2.004 178.468 176.600 -0.226 0.000 1.002 36 E CA 1.175 57.483 56.400 -0.153 0.000 0.828 36 E CB -0.007 29.712 29.700 0.032 0.000 0.747 36 E HN 0.630 nan 8.360 nan 0.000 0.491 37 A N 0.383 123.097 122.820 -0.177 0.000 2.278 37 A HA -0.021 4.298 4.320 -0.001 0.000 0.212 37 A C 1.036 178.525 177.584 -0.158 0.000 1.213 37 A CA 0.237 52.205 52.037 -0.115 0.000 0.840 37 A CB 0.210 19.179 19.000 -0.052 0.000 0.866 37 A HN 0.091 nan 8.150 nan 0.000 0.489 38 D N -0.866 119.323 120.400 -0.351 0.000 2.350 38 D HA 0.143 4.783 4.640 -0.001 0.000 0.213 38 D C -0.461 175.691 176.300 -0.247 0.000 1.031 38 D CA 0.360 54.205 54.000 -0.259 0.000 0.861 38 D CB 0.077 40.804 40.800 -0.122 0.000 0.926 38 D HN 0.360 nan 8.370 nan 0.000 0.520 39 F N 1.003 120.948 119.950 -0.010 0.000 2.397 39 F HA 0.397 4.923 4.527 -0.001 0.000 0.331 39 F C -1.641 174.152 175.800 -0.010 0.000 1.090 39 F CA -3.159 54.801 58.000 -0.065 0.000 1.065 39 F CB -0.328 38.611 39.000 -0.102 0.000 1.184 39 F HN -0.329 nan 8.300 nan 0.000 0.499 40 P HA 0.374 nan 4.420 nan 0.000 0.268 40 P C -1.145 176.180 177.300 0.041 0.000 1.205 40 P CA -0.185 62.955 63.100 0.066 0.000 0.771 40 P CB 0.674 32.404 31.700 0.049 0.000 0.858 41 A N 2.400 125.229 122.820 0.016 0.000 2.355 41 A HA 0.673 4.992 4.320 -0.001 0.000 0.324 41 A C -1.071 176.496 177.584 -0.029 0.000 1.117 41 A CA -0.581 51.525 52.037 0.115 0.000 0.785 41 A CB 1.306 20.455 19.000 0.250 0.000 1.254 41 A HN 0.350 nan 8.150 nan 0.000 0.453 42 V N 1.402 121.310 119.914 -0.010 0.000 2.482 42 V HA 0.661 4.780 4.120 -0.001 0.000 0.295 42 V C 0.132 176.382 176.094 0.259 0.000 1.026 42 V CA -0.194 62.072 62.300 -0.056 0.000 0.856 42 V CB 1.310 32.872 31.823 -0.435 0.000 1.001 42 V HN 1.306 nan 8.190 nan 0.000 0.424 43 A N 4.734 127.763 122.820 0.349 0.000 2.337 43 A HA 0.925 5.244 4.320 -0.001 0.000 0.329 43 A C -0.945 176.842 177.584 0.340 0.000 1.146 43 A CA -0.604 51.686 52.037 0.422 0.000 0.800 43 A CB 1.836 21.095 19.000 0.432 0.000 1.220 43 A HN 0.657 nan 8.150 nan 0.000 0.472 44 V N 3.408 123.514 119.914 0.319 0.000 2.444 44 V HA 0.638 4.758 4.120 -0.001 0.000 0.294 44 V C -0.879 175.353 176.094 0.230 0.000 1.022 44 V CA -0.238 62.170 62.300 0.179 0.000 0.850 44 V CB 0.550 32.465 31.823 0.153 0.000 0.992 44 V HN 0.975 nan 8.190 nan 0.000 0.426 45 Y N 3.682 124.028 120.300 0.077 0.000 2.744 45 Y HA 0.861 5.410 4.550 -0.001 0.000 0.330 45 Y C -1.609 174.310 175.900 0.032 0.000 1.263 45 Y CA -1.677 56.435 58.100 0.019 0.000 1.065 45 Y CB 1.520 39.953 38.460 -0.045 0.000 1.306 45 Y HN 0.357 nan 8.280 nan 0.000 0.459 46 L N 1.837 123.196 121.223 0.227 0.000 2.370 46 L HA 0.834 5.173 4.340 -0.001 0.000 0.266 46 L C -0.647 176.353 176.870 0.216 0.000 1.002 46 L CA -0.897 54.037 54.840 0.158 0.000 0.818 46 L CB 2.630 44.688 42.059 -0.002 0.000 1.325 46 L HN 0.990 nan 8.230 nan 0.000 0.418 47 T N -2.820 111.881 114.554 0.245 0.000 2.906 47 T HA 0.569 4.919 4.350 -0.001 0.000 0.295 47 T C 0.564 175.393 174.700 0.215 0.000 1.061 47 T CA -0.128 62.105 62.100 0.222 0.000 1.000 47 T CB 1.809 70.832 68.868 0.259 0.000 1.103 47 T HN 0.991 nan 8.240 nan 0.000 0.486 48 G N 0.844 109.753 108.800 0.182 0.000 2.395 48 G HA2 0.101 4.060 3.960 -0.001 0.000 0.300 48 G HA3 0.101 4.060 3.960 -0.001 0.000 0.300 48 G C 0.424 175.446 174.900 0.202 0.000 0.998 48 G CA -0.023 45.178 45.100 0.168 0.000 1.046 48 G HN 1.563 nan 8.290 nan 0.000 0.513 49 A N -0.623 122.370 122.820 0.288 0.000 2.491 49 A HA 0.685 5.004 4.320 -0.001 0.000 0.261 49 A C 0.603 178.437 177.584 0.416 0.000 1.101 49 A CA 1.220 53.528 52.037 0.451 0.000 0.772 49 A CB 0.251 19.638 19.000 0.646 0.000 1.043 49 A HN 1.977 nan 8.150 nan 0.000 0.501 50 E N 1.630 121.941 120.200 0.185 0.000 2.293 50 E HA 0.521 4.870 4.350 -0.001 0.000 0.270 50 E C -1.097 175.032 176.600 -0.786 0.000 0.879 50 E CA -0.872 55.399 56.400 -0.216 0.000 0.756 50 E CB 1.033 30.652 29.700 -0.135 0.000 1.208 50 E HN 1.075 nan 8.360 nan 0.000 0.428 51 Y N 1.739 121.186 120.300 -1.421 0.000 2.377 51 Y HA 0.469 5.018 4.550 -0.001 0.000 0.330 51 Y C 0.482 175.959 175.900 -0.705 0.000 1.108 51 Y CA 0.176 57.289 58.100 -1.644 0.000 1.308 51 Y CB 1.367 39.089 38.460 -1.231 0.000 1.216 51 Y HN 0.530 nan 8.280 nan 0.000 0.518 52 T N 3.503 117.319 114.554 -1.230 0.000 2.912 52 T HA 0.809 5.158 4.350 -0.001 0.000 0.326 52 T C -0.176 173.960 174.700 -0.939 0.000 1.080 52 T CA -0.038 61.546 62.100 -0.860 0.000 1.000 52 T CB 0.436 69.027 68.868 -0.462 0.000 1.008 52 T HN 1.205 nan 8.240 nan 0.000 0.473 57 D N 1.473 121.883 120.400 0.017 0.000 2.358 57 D HA 0.963 5.602 4.640 -0.001 0.000 0.258 57 D C 0.461 176.796 176.300 0.057 0.000 1.223 57 D CA 1.189 55.222 54.000 0.054 0.000 0.886 57 D CB 1.222 42.054 40.800 0.053 0.000 1.120 57 D HN 2.649 nan 8.370 nan 0.000 0.482 58 S N 0.482 116.240 115.700 0.095 0.000 2.611 58 S HA 0.529 4.998 4.470 -0.001 0.000 0.270 58 S C -0.332 174.397 174.600 0.215 0.000 1.131 58 S CA -0.598 57.662 58.200 0.100 0.000 0.826 58 S CB 1.040 64.257 63.200 0.028 0.000 1.095 58 S HN 0.424 nan 8.310 nan 0.000 0.461 59 D N 1.873 122.409 120.400 0.227 0.000 2.460 59 D HA 0.327 4.966 4.640 -0.001 0.000 0.229 59 D C 0.987 177.506 176.300 0.365 0.000 1.170 59 D CA 0.563 54.788 54.000 0.375 0.000 0.827 59 D CB -0.466 40.498 40.800 0.273 0.000 0.973 59 D HN 0.906 nan 8.370 nan 0.000 0.496 60 T N 0.082 114.724 114.554 0.147 0.000 2.916 60 T HA 0.228 4.578 4.350 -0.001 0.000 0.303 60 T C -0.702 173.980 174.700 -0.029 0.000 1.025 60 T CA 0.194 62.309 62.100 0.025 0.000 1.142 60 T CB 0.347 69.155 68.868 -0.100 0.000 0.947 60 T HN 0.067 nan 8.240 nan 0.000 0.544 61 W N 1.438 122.560 121.300 -0.296 0.000 2.900 61 W HA 0.481 5.140 4.660 -0.001 0.000 0.336 61 W C -0.106 176.011 176.519 -0.670 0.000 1.064 61 W CA -0.550 56.549 57.345 -0.410 0.000 1.237 61 W CB 2.008 31.206 29.460 -0.437 0.000 1.391 61 W HN 0.803 nan 8.180 nan 0.000 0.468 62 Q N 2.585 122.265 119.800 -0.200 0.000 2.309 62 Q HA 0.854 5.193 4.340 -0.001 0.000 0.264 62 Q C -0.797 175.261 176.000 0.097 0.000 1.008 62 Q CA -0.384 55.357 55.803 -0.103 0.000 0.853 62 Q CB 1.926 30.613 28.738 -0.085 0.000 1.314 62 Q HN 0.590 nan 8.270 nan 0.000 0.448 63 A N 3.003 125.944 122.820 0.200 0.000 2.583 63 A HA 0.541 4.861 4.320 -0.001 0.000 0.289 63 A C -1.721 175.980 177.584 0.195 0.000 1.151 63 A CA -0.693 51.503 52.037 0.265 0.000 0.695 63 A CB 1.909 21.141 19.000 0.386 0.000 1.290 63 A HN 0.763 nan 8.150 nan 0.000 0.419 64 E N 0.410 120.721 120.200 0.185 0.000 2.145 64 E HA 0.484 4.834 4.350 -0.001 0.000 0.262 64 E C -1.492 175.219 176.600 0.184 0.000 0.883 64 E CA -0.610 55.877 56.400 0.145 0.000 0.748 64 E CB 1.142 30.929 29.700 0.145 0.000 1.140 64 E HN 0.596 nan 8.360 nan 0.000 0.417 65 L N 5.682 126.965 121.223 0.101 0.000 2.331 65 L HA 0.296 4.635 4.340 -0.001 0.000 0.278 65 L C -1.146 175.710 176.870 -0.024 0.000 1.106 65 L CA 0.143 55.029 54.840 0.076 0.000 0.824 65 L CB 0.523 42.628 42.059 0.076 0.000 1.142 65 L HN 0.614 nan 8.230 nan 0.000 0.443 66 H N 5.514 124.386 119.070 -0.330 0.000 2.572 66 H HA 0.527 5.082 4.556 -0.002 0.000 0.359 66 H C -1.094 173.981 175.328 -0.422 0.000 1.134 66 H CA -0.755 54.976 56.048 -0.528 0.000 1.187 66 H CB 2.263 31.262 29.762 -1.272 0.000 1.597 66 H HN 0.452 nan 8.280 nan 0.000 0.524 67 I N 2.219 122.697 120.570 -0.152 0.000 2.493 67 I HA 0.087 4.256 4.170 -0.001 0.000 0.279 67 I C -0.149 175.886 176.117 -0.137 0.000 1.045 67 I CA -0.029 61.224 61.300 -0.079 0.000 1.106 67 I CB 1.794 39.786 38.000 -0.014 0.000 1.216 67 I HN 0.489 nan 8.210 nan 0.000 0.459 68 E N 4.470 124.628 120.200 -0.071 0.000 2.204 68 E HA 0.699 5.048 4.350 -0.001 0.000 0.276 68 E C -1.259 175.188 176.600 -0.255 0.000 0.974 68 E CA -0.695 55.585 56.400 -0.199 0.000 0.815 68 E CB 1.823 31.479 29.700 -0.072 0.000 1.119 68 E HN 0.294 nan 8.360 nan 0.000 0.393 69 V N 5.009 124.622 119.914 -0.501 0.000 2.378 69 V HA 0.364 4.483 4.120 -0.001 0.000 0.288 69 V C -0.819 174.853 176.094 -0.703 0.000 1.016 69 V CA -0.625 61.343 62.300 -0.553 0.000 0.840 69 V CB 0.516 31.986 31.823 -0.589 0.000 0.994 69 V HN 0.536 nan 8.190 nan 0.000 0.431 70 F N 5.190 124.796 119.950 -0.573 0.000 2.458 70 F HA 0.811 5.337 4.527 -0.002 0.000 0.330 70 F C 0.082 175.451 175.800 -0.717 0.000 1.082 70 F CA -0.669 56.913 58.000 -0.696 0.000 0.995 70 F CB 1.568 39.955 39.000 -1.023 0.000 1.170 70 F HN 0.194 nan 8.300 nan 0.000 0.478 71 L N 2.155 123.054 121.223 -0.541 0.000 2.540 71 L HA 0.433 4.772 4.340 -0.001 0.000 0.256 71 L C -2.734 173.849 176.870 -0.478 0.000 1.001 71 L CA -2.400 52.156 54.840 -0.472 0.000 0.843 71 L CB 2.633 44.539 42.059 -0.254 0.000 1.436 71 L HN 0.264 nan 8.230 nan 0.000 0.410 72 P HA -0.101 nan 4.420 nan 0.000 0.261 72 P C 0.255 177.494 177.300 -0.102 0.000 1.165 72 P CA 0.394 63.401 63.100 -0.156 0.000 0.759 72 P CB 0.672 32.373 31.700 0.001 0.000 0.772 73 A N 3.345 126.113 122.820 -0.087 0.000 2.194 73 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 73 A C 1.748 179.293 177.584 -0.065 0.000 1.162 73 A CA 2.087 54.065 52.037 -0.099 0.000 0.674 73 A CB -1.170 17.732 19.000 -0.164 0.000 0.789 73 A HN 0.618 nan 8.150 nan 0.000 0.470 74 Q N -0.438 119.339 119.800 -0.038 0.000 2.526 74 Q HA 0.599 4.938 4.340 -0.001 0.000 0.353 74 Q C -0.263 175.733 176.000 -0.008 0.000 0.977 74 Q CA 0.369 56.160 55.803 -0.021 0.000 1.027 74 Q CB -0.510 28.222 28.738 -0.009 0.000 1.272 74 Q HN 0.792 nan 8.270 nan 0.000 0.420 75 V N 1.027 120.936 119.914 -0.009 0.000 2.656 75 V HA 0.745 4.864 4.120 -0.001 0.000 0.307 75 V C -2.599 173.508 176.094 0.021 0.000 1.051 75 V CA -2.328 59.978 62.300 0.010 0.000 0.893 75 V CB 2.535 34.363 31.823 0.007 0.000 0.999 75 V HN 0.583 nan 8.190 nan 0.000 0.426 76 P HA 0.252 nan 4.420 nan 0.000 0.271 76 P C -0.069 177.275 177.300 0.074 0.000 1.218 76 P CA -0.034 63.089 63.100 0.037 0.000 0.780 76 P CB 0.982 32.701 31.700 0.032 0.000 0.901 77 D N 1.802 122.250 120.400 0.080 0.000 2.149 77 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 77 D C 2.340 178.769 176.300 0.215 0.000 0.990 77 D CA 2.177 56.289 54.000 0.187 0.000 0.839 77 D CB -0.685 40.147 40.800 0.054 0.000 0.948 77 D HN 0.586 nan 8.370 nan 0.000 0.460 78 S N 0.701 116.474 115.700 0.123 0.000 2.374 78 S HA -0.276 4.193 4.470 -0.001 0.000 0.227 78 S C 1.941 176.625 174.600 0.140 0.000 1.037 78 S CA 1.911 60.181 58.200 0.116 0.000 1.024 78 S CB -0.474 62.767 63.200 0.067 0.000 0.861 78 S HN 0.337 nan 8.310 nan 0.000 0.456 79 E N 0.296 120.575 120.200 0.131 0.000 2.047 79 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 79 E C 1.949 178.670 176.600 0.202 0.000 0.987 79 E CA 0.872 57.361 56.400 0.148 0.000 0.799 79 E CB -0.199 29.573 29.700 0.121 0.000 0.752 79 E HN 0.663 nan 8.360 nan 0.000 0.449 80 L N 1.075 122.406 121.223 0.180 0.000 2.012 80 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 80 L C 2.298 179.316 176.870 0.248 0.000 1.073 80 L CA 1.351 56.289 54.840 0.164 0.000 0.748 80 L CB -0.473 41.643 42.059 0.095 0.000 0.891 80 L HN 0.194 nan 8.230 nan 0.000 0.431 81 D N 0.082 120.655 120.400 0.289 0.000 2.116 81 D HA -0.223 4.417 4.640 -0.001 0.000 0.193 81 D C 2.200 178.658 176.300 0.263 0.000 0.998 81 D CA 1.724 55.914 54.000 0.316 0.000 0.836 81 D CB -0.111 40.843 40.800 0.256 0.000 0.951 81 D HN 0.360 nan 8.370 nan 0.000 0.449 82 A N 0.132 123.080 122.820 0.213 0.000 1.883 82 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 82 A C 2.245 179.942 177.584 0.189 0.000 1.186 82 A CA 1.620 53.758 52.037 0.167 0.000 0.624 82 A CB -1.402 17.673 19.000 0.124 0.000 0.822 82 A HN 0.395 nan 8.150 nan 0.000 0.444 83 W N -0.169 121.170 121.300 0.065 0.000 2.321 83 W HA -0.252 4.408 4.660 -0.001 0.000 0.306 83 W C 2.407 178.952 176.519 0.044 0.000 1.217 83 W CA 2.221 59.591 57.345 0.042 0.000 1.257 83 W CB -0.106 29.360 29.460 0.010 0.000 1.145 83 W HN 0.217 nan 8.180 nan 0.000 0.509 84 M N 0.041 119.868 119.600 0.378 0.000 2.059 84 M HA -0.158 4.321 4.480 -0.001 0.000 0.259 84 M C 2.409 178.859 176.300 0.249 0.000 1.072 84 M CA 2.492 57.936 55.300 0.239 0.000 1.117 84 M CB -1.893 30.817 32.600 0.183 0.000 1.320 84 M HN 0.261 nan 8.290 nan 0.000 0.408 85 E N -0.214 120.194 120.200 0.348 0.000 2.153 85 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 85 E C 2.093 178.812 176.600 0.199 0.000 0.988 85 E CA 1.811 58.439 56.400 0.379 0.000 0.811 85 E CB -0.995 28.847 29.700 0.236 0.000 0.746 85 E HN 0.571 nan 8.360 nan 0.000 0.466 86 S N -0.986 114.768 115.700 0.091 0.000 2.414 86 S HA -0.059 4.410 4.470 -0.001 0.000 0.227 86 S C 2.004 176.550 174.600 -0.089 0.000 1.022 86 S CA 1.269 59.451 58.200 -0.030 0.000 0.958 86 S CB -0.022 63.102 63.200 -0.127 0.000 0.797 86 S HN 0.593 nan 8.310 nan 0.000 0.493 87 R N -1.111 119.332 120.500 -0.095 0.000 2.573 87 R HA 0.450 4.790 4.340 -0.001 0.000 0.224 87 R C 1.713 178.055 176.300 0.070 0.000 0.904 87 R CA 0.305 56.341 56.100 -0.107 0.000 0.995 87 R CB 0.047 30.082 30.300 -0.442 0.000 1.430 87 R HN 0.351 nan 8.270 nan 0.000 0.631 88 I N -0.332 120.320 120.570 0.136 0.000 2.729 88 I HA -0.036 4.133 4.170 -0.001 0.000 0.256 88 I C 1.603 177.802 176.117 0.136 0.000 1.115 88 I CA 0.631 62.015 61.300 0.140 0.000 1.446 88 I CB -0.037 38.029 38.000 0.111 0.000 1.176 88 I HN -0.030 nan 8.210 nan 0.000 0.446 89 Y N 1.491 121.876 120.300 0.141 0.000 2.081 89 Y HA -0.175 4.375 4.550 -0.001 0.000 0.280 89 Y C -0.255 175.699 175.900 0.089 0.000 1.163 89 Y CA 1.672 59.849 58.100 0.129 0.000 1.135 89 Y CB -2.209 36.321 38.460 0.117 0.000 0.970 89 Y HN 0.131 nan 8.280 nan 0.000 0.498 90 P HA -0.204 nan 4.420 nan 0.000 0.212 90 P C 2.048 179.414 177.300 0.109 0.000 1.178 90 P CA 2.165 65.345 63.100 0.132 0.000 0.915 90 P CB -0.089 31.663 31.700 0.087 0.000 0.788 91 V N -1.446 118.528 119.914 0.100 0.000 2.380 91 V HA -0.260 3.859 4.120 -0.001 0.000 0.251 91 V C 2.324 178.457 176.094 0.066 0.000 1.063 91 V CA 1.936 64.280 62.300 0.074 0.000 1.055 91 V CB -1.002 30.870 31.823 0.082 0.000 0.657 91 V HN 0.113 nan 8.190 nan 0.000 0.455 92 M N 0.279 119.939 119.600 0.100 0.000 2.557 92 M HA 0.058 4.538 4.480 -0.001 0.000 0.259 92 M C 2.162 178.497 176.300 0.057 0.000 1.086 92 M CA 1.378 56.719 55.300 0.067 0.000 1.096 92 M CB -0.809 31.880 32.600 0.148 0.000 1.424 92 M HN 0.428 nan 8.290 nan 0.000 0.488 93 S N -0.672 115.084 115.700 0.094 0.000 2.419 93 S HA -0.072 4.397 4.470 -0.001 0.000 0.233 93 S C 0.718 175.333 174.600 0.025 0.000 1.016 93 S CA 1.586 59.829 58.200 0.072 0.000 0.974 93 S CB -0.245 62.996 63.200 0.068 0.000 0.786 93 S HN 0.514 nan 8.310 nan 0.000 0.492 94 D N -1.060 119.346 120.400 0.009 0.000 2.484 94 D HA 0.423 5.062 4.640 -0.001 0.000 0.206 94 D C -1.568 174.723 176.300 -0.015 0.000 1.322 94 D CA -0.363 53.633 54.000 -0.007 0.000 0.913 94 D CB 0.513 41.314 40.800 0.002 0.000 1.559 94 D HN 0.162 nan 8.370 nan 0.000 0.565 95 I N 5.462 126.013 120.570 -0.032 0.000 2.563 95 I HA 0.286 4.455 4.170 -0.001 0.000 0.276 95 I C -1.816 174.283 176.117 -0.030 0.000 1.074 95 I CA -1.995 59.285 61.300 -0.033 0.000 1.124 95 I CB 1.957 39.928 38.000 -0.048 0.000 1.225 95 I HN 0.178 nan 8.210 nan 0.000 0.482 96 P HA -0.158 nan 4.420 nan 0.000 0.219 96 P C 1.574 178.864 177.300 -0.017 0.000 1.146 96 P CA 1.020 64.111 63.100 -0.016 0.000 0.808 96 P CB 0.410 32.103 31.700 -0.012 0.000 0.779 97 A N -0.675 122.132 122.820 -0.022 0.000 1.930 97 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 97 A C 2.072 179.640 177.584 -0.027 0.000 1.175 97 A CA 1.315 53.338 52.037 -0.024 0.000 0.627 97 A CB -1.506 17.477 19.000 -0.028 0.000 0.815 97 A HN 0.182 nan 8.150 nan 0.000 0.443 98 L N -0.360 120.842 121.223 -0.034 0.000 2.109 98 L HA 0.062 4.401 4.340 -0.001 0.000 0.207 98 L C 2.689 179.542 176.870 -0.027 0.000 1.086 98 L CA 2.355 57.170 54.840 -0.040 0.000 0.760 98 L CB -0.770 41.253 42.059 -0.061 0.000 0.910 98 L HN 0.390 nan 8.230 nan 0.000 0.437 99 S N -0.091 115.595 115.700 -0.023 0.000 2.368 99 S HA -0.179 4.290 4.470 -0.001 0.000 0.225 99 S C 1.825 176.428 174.600 0.005 0.000 1.030 99 S CA 1.647 59.842 58.200 -0.009 0.000 0.999 99 S CB -1.500 61.694 63.200 -0.009 0.000 0.844 99 S HN 0.603 nan 8.310 nan 0.000 0.459 100 D N 0.221 120.622 120.400 0.001 0.000 2.371 100 D HA 0.471 5.111 4.640 -0.001 0.000 0.234 100 D C 1.589 177.897 176.300 0.014 0.000 1.049 100 D CA 0.762 54.767 54.000 0.008 0.000 0.907 100 D CB -0.348 40.453 40.800 0.002 0.000 0.891 100 D HN 0.563 nan 8.370 nan 0.000 0.531 101 L N -0.816 120.415 121.223 0.014 0.000 2.577 101 L HA 0.315 4.654 4.340 -0.001 0.000 0.225 101 L C 1.245 178.153 176.870 0.063 0.000 1.053 101 L CA 0.064 54.915 54.840 0.018 0.000 0.866 101 L CB 0.378 42.426 42.059 -0.018 0.000 1.132 101 L HN 0.389 nan 8.230 nan 0.000 0.486 102 I N -3.431 117.182 120.570 0.072 0.000 2.793 102 I HA 0.300 4.469 4.170 -0.001 0.000 0.313 102 I C 1.017 177.200 176.117 0.111 0.000 0.998 102 I CA -0.396 60.985 61.300 0.135 0.000 1.140 102 I CB 1.589 39.661 38.000 0.120 0.000 1.327 102 I HN -0.050 nan 8.210 nan 0.000 0.491 103 T N -1.073 113.557 114.554 0.126 0.000 3.054 103 T HA 0.342 4.691 4.350 -0.001 0.000 0.255 103 T C 0.315 175.053 174.700 0.064 0.000 1.035 103 T CA 0.273 62.424 62.100 0.084 0.000 0.941 103 T CB -0.609 68.308 68.868 0.081 0.000 1.026 103 T HN 1.085 nan 8.240 nan 0.000 0.533 104 S N -0.095 115.649 115.700 0.072 0.000 2.715 104 S HA 0.498 4.968 4.470 -0.001 0.000 0.290 104 S C -1.440 173.203 174.600 0.071 0.000 1.008 104 S CA -1.115 57.120 58.200 0.059 0.000 0.850 104 S CB 0.974 64.203 63.200 0.047 0.000 1.059 104 S HN 0.473 nan 8.310 nan 0.000 0.455 105 M N 2.903 122.541 119.600 0.064 0.000 2.470 105 M HA 0.816 5.295 4.480 -0.001 0.000 0.285 105 M C -2.144 174.221 176.300 0.109 0.000 1.213 105 M CA -0.596 54.752 55.300 0.081 0.000 0.901 105 M CB 2.006 34.620 32.600 0.023 0.000 1.718 105 M HN 1.256 nan 8.290 nan 0.000 0.469 106 V N 2.792 122.808 119.914 0.170 0.000 3.048 106 V HA 0.873 4.992 4.120 -0.001 0.000 0.303 106 V C -0.881 175.352 176.094 0.231 0.000 1.214 106 V CA -0.287 62.116 62.300 0.172 0.000 0.984 106 V CB 2.198 34.078 31.823 0.095 0.000 1.054 106 V HN 1.115 nan 8.190 nan 0.000 0.430 107 A N 3.485 126.414 122.820 0.183 0.000 2.531 107 A HA 0.547 4.866 4.320 -0.001 0.000 0.236 107 A C 1.040 178.595 177.584 -0.048 0.000 1.062 107 A CA 1.084 53.125 52.037 0.007 0.000 0.760 107 A CB 0.713 19.720 19.000 0.012 0.000 0.995 107 A HN 1.450 nan 8.150 nan 0.000 0.501 108 S N 0.877 116.482 115.700 -0.159 0.000 3.334 108 S HA 0.566 5.035 4.470 -0.001 0.000 0.224 108 S C 0.741 175.286 174.600 -0.093 0.000 0.959 108 S CA 0.859 59.000 58.200 -0.099 0.000 0.815 108 S CB -0.005 63.133 63.200 -0.104 0.000 0.861 108 S HN 1.650 nan 8.310 nan 0.000 0.596 109 G N -0.582 108.133 108.800 -0.143 0.000 2.788 109 G HA2 0.592 4.551 3.960 -0.001 0.000 0.293 109 G HA3 0.592 4.551 3.960 -0.001 0.000 0.293 109 G C -2.241 172.631 174.900 -0.047 0.000 1.392 109 G CA -0.491 44.570 45.100 -0.065 0.000 0.810 109 G HN 0.365 nan 8.290 nan 0.000 0.508 110 Y N 1.105 121.333 120.300 -0.120 0.000 2.379 110 Y HA 0.338 4.887 4.550 -0.002 0.000 0.342 110 Y C -1.007 174.810 175.900 -0.139 0.000 1.126 110 Y CA -0.819 57.188 58.100 -0.155 0.000 1.310 110 Y CB 0.957 39.367 38.460 -0.083 0.000 1.115 110 Y HN 0.453 nan 8.280 nan 0.000 0.505 111 D N 3.322 123.602 120.400 -0.201 0.000 2.332 111 D HA 0.246 4.885 4.640 -0.001 0.000 0.252 111 D C -1.222 174.918 176.300 -0.266 0.000 1.050 111 D CA -0.188 53.773 54.000 -0.065 0.000 0.970 111 D CB 1.747 42.539 40.800 -0.013 0.000 1.141 111 D HN 0.392 nan 8.370 nan 0.000 0.485 112 Y N 0.339 120.652 120.300 0.021 0.000 2.350 112 Y HA 0.399 4.948 4.550 -0.001 0.000 0.338 112 Y C 0.583 176.500 175.900 0.027 0.000 0.961 112 Y CA -0.618 57.490 58.100 0.014 0.000 1.100 112 Y CB 1.577 40.068 38.460 0.052 0.000 1.179 112 Y HN -0.020 nan 8.280 nan 0.000 0.454 113 R N 1.436 122.026 120.500 0.149 0.000 2.912 113 R HA 1.007 5.346 4.340 -0.001 0.000 0.262 113 R C -0.552 175.886 176.300 0.230 0.000 1.057 113 R CA -1.352 54.866 56.100 0.197 0.000 0.981 113 R CB 1.808 32.264 30.300 0.261 0.000 1.201 113 R HN 0.707 nan 8.270 nan 0.000 0.484 114 R N 0.449 120.988 120.500 0.065 0.000 2.710 114 R HA 0.217 4.556 4.340 -0.001 0.000 0.270 114 R C -1.695 174.048 176.300 -0.929 0.000 1.021 114 R CA -0.862 55.002 56.100 -0.394 0.000 0.889 114 R CB 0.830 30.992 30.300 -0.229 0.000 1.243 114 R HN 0.820 nan 8.270 nan 0.000 0.464 115 D N 0.586 119.982 120.400 -1.673 0.000 2.344 115 D HA 0.110 4.750 4.640 -0.001 0.000 0.253 115 D C -0.083 175.909 176.300 -0.514 0.000 1.255 115 D CA -0.017 53.254 54.000 -1.215 0.000 0.894 115 D CB 0.953 40.873 40.800 -1.466 0.000 1.067 115 D HN 0.468 nan 8.370 nan 0.000 0.492 116 D N 3.114 123.350 120.400 -0.273 0.000 2.269 116 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 116 D C 0.621 176.853 176.300 -0.112 0.000 0.963 116 D CA 0.767 54.675 54.000 -0.153 0.000 0.864 116 D CB 0.475 41.228 40.800 -0.079 0.000 0.936 116 D HN 0.581 nan 8.370 nan 0.000 0.505 117 D N 0.868 121.209 120.400 -0.098 0.000 2.267 117 D HA 0.016 4.655 4.640 -0.001 0.000 0.258 117 D C 2.059 178.318 176.300 -0.068 0.000 1.207 117 D CA 0.487 54.452 54.000 -0.058 0.000 0.954 117 D CB -0.615 40.172 40.800 -0.023 0.000 0.975 117 D HN -0.011 nan 8.370 nan 0.000 0.371 118 A N 0.332 123.119 122.820 -0.055 0.000 1.917 118 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 118 A C 1.805 179.339 177.584 -0.084 0.000 1.182 118 A CA 2.673 54.685 52.037 -0.042 0.000 0.633 118 A CB -1.057 17.945 19.000 0.003 0.000 0.819 118 A HN 0.618 nan 8.150 nan 0.000 0.448 119 G N -3.561 105.135 108.800 -0.174 0.000 2.212 119 G HA2 0.039 3.998 3.960 -0.001 0.000 0.255 119 G HA3 0.039 3.998 3.960 -0.001 0.000 0.255 119 G C 0.716 175.504 174.900 -0.188 0.000 1.062 119 G CA 0.790 45.754 45.100 -0.227 0.000 0.815 119 G HN 1.565 nan 8.290 nan 0.000 0.497 120 L N -0.890 120.227 121.223 -0.178 0.000 2.418 120 L HA 0.654 4.994 4.340 -0.001 0.000 0.218 120 L C 1.501 178.393 176.870 0.037 0.000 1.125 120 L CA 1.621 56.470 54.840 0.015 0.000 0.835 120 L CB -0.819 41.364 42.059 0.206 0.000 0.953 120 L HN 1.161 nan 8.230 nan 0.000 0.454 121 W N -3.518 117.729 121.300 -0.089 0.000 3.018 121 W HA 0.718 5.378 4.660 0.001 0.000 0.352 121 W C -0.982 175.422 176.519 -0.191 0.000 1.230 121 W CA -0.542 56.623 57.345 -0.299 0.000 1.162 121 W CB 1.102 30.244 29.460 -0.530 0.000 1.483 121 W HN -0.112 nan 8.180 nan 0.000 0.584 122 S N 1.041 116.888 115.700 0.245 0.000 2.547 122 S HA 0.666 5.136 4.470 -0.001 0.000 0.281 122 S C -0.799 173.901 174.600 0.167 0.000 1.118 122 S CA -0.222 58.086 58.200 0.180 0.000 0.947 122 S CB 1.555 64.759 63.200 0.007 0.000 1.053 122 S HN 0.744 nan 8.310 nan 0.000 0.482 123 S N 2.531 118.303 115.700 0.120 0.000 2.661 123 S HA 0.936 5.405 4.470 -0.001 0.000 0.285 123 S C -1.066 173.357 174.600 -0.296 0.000 1.138 123 S CA -0.687 57.311 58.200 -0.337 0.000 0.855 123 S CB 1.651 64.276 63.200 -0.957 0.000 1.136 123 S HN 1.290 nan 8.310 nan 0.000 0.484 124 A N 1.002 123.528 122.820 -0.491 0.000 2.375 124 A HA 0.669 4.988 4.320 -0.001 0.000 0.295 124 A C -1.584 175.611 177.584 -0.649 0.000 1.066 124 A CA -0.489 51.185 52.037 -0.606 0.000 0.722 124 A CB 1.308 19.969 19.000 -0.565 0.000 1.206 124 A HN 0.797 nan 8.150 nan 0.000 0.435 125 D N 2.370 122.393 120.400 -0.627 0.000 2.392 125 D HA 0.460 5.099 4.640 -0.001 0.000 0.228 125 D C -1.090 174.861 176.300 -0.581 0.000 1.074 125 D CA -0.064 53.663 54.000 -0.456 0.000 0.838 125 D CB 1.196 41.887 40.800 -0.182 0.000 1.067 125 D HN 0.377 nan 8.370 nan 0.000 0.511 126 L N 4.464 125.366 121.223 -0.535 0.000 2.265 126 L HA 0.558 4.897 4.340 -0.001 0.000 0.289 126 L C -0.358 176.278 176.870 -0.391 0.000 1.033 126 L CA -0.054 54.486 54.840 -0.499 0.000 0.814 126 L CB 1.112 42.904 42.059 -0.446 0.000 1.203 126 L HN 0.465 nan 8.230 nan 0.000 0.423 127 T N 1.116 115.395 114.554 -0.459 0.000 2.887 127 T HA 0.667 5.016 4.350 -0.001 0.000 0.288 127 T C -0.696 173.717 174.700 -0.478 0.000 1.021 127 T CA -0.559 61.270 62.100 -0.452 0.000 1.000 127 T CB 1.225 69.734 68.868 -0.599 0.000 1.034 127 T HN 0.373 nan 8.240 nan 0.000 0.467 128 Y N 0.003 120.219 120.300 -0.139 0.000 2.602 128 Y HA 0.665 5.214 4.550 -0.001 0.000 0.342 128 Y C -0.321 175.556 175.900 -0.039 0.000 1.029 128 Y CA -1.283 56.785 58.100 -0.054 0.000 1.080 128 Y CB 2.171 40.620 38.460 -0.019 0.000 1.284 128 Y HN 0.559 nan 8.280 nan 0.000 0.485 129 V N 4.186 124.196 119.914 0.160 0.000 2.417 129 V HA 0.523 4.643 4.120 -0.001 0.000 0.291 129 V C -0.268 175.907 176.094 0.136 0.000 1.024 129 V CA -0.645 61.722 62.300 0.111 0.000 0.861 129 V CB 1.090 32.953 31.823 0.067 0.000 0.985 129 V HN 0.614 nan 8.190 nan 0.000 0.436 130 I N 2.323 122.985 120.570 0.152 0.000 3.002 130 I HA 0.975 5.145 4.170 -0.001 0.000 0.310 130 I C -0.221 176.002 176.117 0.176 0.000 1.087 130 I CA -0.555 60.850 61.300 0.175 0.000 1.017 130 I CB 2.793 40.920 38.000 0.212 0.000 1.226 130 I HN 0.617 nan 8.210 nan 0.000 0.443 131 T N 0.551 115.201 114.554 0.160 0.000 2.906 131 T HA 0.824 5.173 4.350 -0.001 0.000 0.295 131 T C -0.920 173.859 174.700 0.132 0.000 1.061 131 T CA -0.557 61.548 62.100 0.009 0.000 1.000 131 T CB 1.797 70.660 68.868 -0.009 0.000 1.103 131 T HN 1.016 nan 8.240 nan 0.000 0.486 132 Y N -1.535 118.864 120.300 0.164 0.000 2.895 132 Y HA 0.729 5.278 4.550 -0.001 0.000 0.339 132 Y C -1.656 174.369 175.900 0.208 0.000 1.363 132 Y CA -1.412 56.777 58.100 0.148 0.000 1.085 132 Y CB 0.667 39.198 38.460 0.118 0.000 1.500 132 Y HN 0.699 nan 8.280 nan 0.000 0.442 133 E N 1.920 122.360 120.200 0.399 0.000 2.199 133 E HA 0.395 4.744 4.350 -0.001 0.000 0.265 133 E C -0.558 176.189 176.600 0.244 0.000 0.882 133 E CA -1.230 55.350 56.400 0.300 0.000 0.759 133 E CB 1.776 31.594 29.700 0.197 0.000 1.148 133 E HN 0.421 nan 8.360 nan 0.000 0.412 134 M N 0.000 119.645 119.600 0.075 0.000 2.572 134 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 134 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 134 M CB 0.000 32.333 32.600 -0.446 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411