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 1bi7_1_B DATA FIRST_RESID 10 DATA SEQUENCE EPSADWLATA AARGRVEEVR ALLEAGANPN APNSYGRRPI QVMMMGSARV DATA SEQUENCE AELLLLHGAE PNCADPATLT RPVHDAAREG FLDTLVVLHR AGARLDVRDA DATA SEQUENCE WGRLPVDLAE ELGHRDVARY LRAAA 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.642 176.600 0.070 0.000 1.382 10 E CA 0.000 56.434 56.400 0.057 0.000 0.976 10 E CB 0.000 29.738 29.700 0.063 0.000 0.812 11 P HA 0.364 nan 4.420 nan 0.000 0.201 11 P C 1.324 178.727 177.300 0.171 0.000 1.189 11 P CA 1.853 65.018 63.100 0.107 0.000 0.889 11 P CB 0.346 32.092 31.700 0.076 0.000 0.725 12 S N -0.776 115.107 115.700 0.305 0.000 1.539 12 S HA -0.221 4.249 4.470 0.000 0.000 0.239 12 S C 0.913 175.788 174.600 0.459 0.000 0.755 12 S CA 1.159 59.657 58.200 0.498 0.000 1.322 12 S CB -2.124 61.202 63.200 0.210 0.000 1.628 12 S HN 0.871 nan 8.310 nan 0.000 0.515 13 A N 1.095 124.053 122.820 0.229 0.000 3.037 13 A HA 0.509 4.829 4.320 0.000 0.000 0.272 13 A C 0.650 178.311 177.584 0.128 0.000 1.723 13 A CA 0.887 53.023 52.037 0.164 0.000 1.413 13 A CB -0.368 18.696 19.000 0.107 0.000 1.112 13 A HN 0.580 nan 8.150 nan 0.000 0.606 14 D N -0.380 120.100 120.400 0.133 0.000 1.924 14 D HA -0.053 4.587 4.640 0.000 0.000 0.371 14 D C 1.023 177.314 176.300 -0.014 0.000 1.086 14 D CA 0.312 54.314 54.000 0.004 0.000 0.982 14 D CB -0.546 40.195 40.800 -0.099 0.000 1.872 14 D HN 0.430 nan 8.370 nan 0.000 0.543 15 W N 1.975 123.281 121.300 0.010 0.000 2.358 15 W HA 0.022 4.682 4.660 0.000 0.000 0.303 15 W C 2.312 178.825 176.519 -0.010 0.000 1.208 15 W CA 0.644 57.988 57.345 -0.001 0.000 1.274 15 W CB -0.366 29.094 29.460 0.000 0.000 1.138 15 W HN 0.053 nan 8.180 nan 0.000 0.515 16 L N 0.428 121.806 121.223 0.258 0.000 2.083 16 L HA -0.182 4.158 4.340 0.000 0.000 0.209 16 L C 2.263 179.176 176.870 0.072 0.000 1.083 16 L CA 2.115 57.033 54.840 0.129 0.000 0.752 16 L CB -1.234 40.885 42.059 0.100 0.000 0.899 16 L HN 0.082 nan 8.230 nan 0.000 0.433 17 A N -0.008 122.845 122.820 0.056 0.000 1.845 17 A HA -0.266 4.054 4.320 0.000 0.000 0.215 17 A C 2.333 179.915 177.584 -0.004 0.000 1.195 17 A CA 2.706 54.754 52.037 0.017 0.000 0.616 17 A CB -1.245 17.755 19.000 0.000 0.000 0.832 17 A HN 0.593 nan 8.150 nan 0.000 0.443 18 T N -1.670 112.871 114.554 -0.021 0.000 2.803 18 T HA -0.035 4.315 4.350 0.000 0.000 0.269 18 T C 1.854 176.556 174.700 0.002 0.000 1.052 18 T CA 2.082 64.162 62.100 -0.034 0.000 1.136 18 T CB -0.692 68.142 68.868 -0.056 0.000 0.864 18 T HN 0.663 nan 8.240 nan 0.000 0.467 19 A N 2.410 125.252 122.820 0.037 0.000 1.834 19 A HA 0.265 4.585 4.320 0.000 0.000 0.216 19 A C 2.975 180.564 177.584 0.008 0.000 1.203 19 A CA 2.458 54.516 52.037 0.034 0.000 0.621 19 A CB -1.702 17.327 19.000 0.049 0.000 0.841 19 A HN 0.913 nan 8.150 nan 0.000 0.446 20 A N -0.372 122.452 122.820 0.007 0.000 1.927 20 A HA 0.015 4.335 4.320 0.000 0.000 0.220 20 A C 2.521 180.102 177.584 -0.004 0.000 1.185 20 A CA 2.790 54.826 52.037 -0.001 0.000 0.639 20 A CB -1.172 17.831 19.000 0.006 0.000 0.820 20 A HN 1.264 nan 8.150 nan 0.000 0.451 21 A N -0.769 122.047 122.820 -0.007 0.000 1.902 21 A HA -0.131 4.189 4.320 0.000 0.000 0.217 21 A C 2.168 179.742 177.584 -0.016 0.000 1.181 21 A CA 1.354 53.383 52.037 -0.014 0.000 0.623 21 A CB -0.386 18.594 19.000 -0.033 0.000 0.818 21 A HN 0.491 nan 8.150 nan 0.000 0.443 22 R N -0.974 119.516 120.500 -0.016 0.000 2.313 22 R HA 0.107 4.447 4.340 0.000 0.000 0.199 22 R C 1.018 177.305 176.300 -0.021 0.000 0.958 22 R CA 0.556 56.646 56.100 -0.017 0.000 1.047 22 R CB -0.343 29.951 30.300 -0.010 0.000 0.955 22 R HN 0.688 nan 8.270 nan 0.000 0.481 23 G N 2.267 111.054 108.800 -0.023 0.000 2.323 23 G HA2 -0.287 3.673 3.960 0.000 0.000 0.292 23 G HA3 -0.287 3.673 3.960 0.000 0.000 0.292 23 G C -0.094 174.788 174.900 -0.030 0.000 1.040 23 G CA 0.122 45.201 45.100 -0.034 0.000 0.942 23 G HN 0.150 nan 8.290 nan 0.000 0.506 24 R N 0.365 120.853 120.500 -0.019 0.000 4.071 24 R HA 0.466 4.806 4.340 0.000 0.000 0.220 24 R C 2.037 178.324 176.300 -0.022 0.000 1.614 24 R CA -0.008 56.083 56.100 -0.015 0.000 1.505 24 R CB -0.486 29.814 30.300 0.000 0.000 1.384 24 R HN 0.367 nan 8.270 nan 0.000 0.758 25 V N 0.210 120.106 119.914 -0.030 0.000 2.233 25 V HA -0.388 3.732 4.120 0.000 0.000 0.256 25 V C 1.896 177.969 176.094 -0.034 0.000 1.069 25 V CA 1.900 64.180 62.300 -0.034 0.000 1.054 25 V CB -0.310 31.494 31.823 -0.033 0.000 0.664 25 V HN 0.442 nan 8.190 nan 0.000 0.453 26 E N 0.106 120.289 120.200 -0.027 0.000 2.058 26 E HA -0.218 4.132 4.350 0.000 0.000 0.194 26 E C 2.270 178.853 176.600 -0.028 0.000 0.997 26 E CA 1.741 58.125 56.400 -0.026 0.000 0.801 26 E CB -0.395 29.293 29.700 -0.020 0.000 0.746 26 E HN 0.784 nan 8.360 nan 0.000 0.450 27 E N 0.357 120.545 120.200 -0.020 0.000 2.106 27 E HA -0.100 4.250 4.350 0.000 0.000 0.192 27 E C 2.273 178.859 176.600 -0.024 0.000 0.984 27 E CA 0.819 57.209 56.400 -0.016 0.000 0.806 27 E CB 0.027 29.731 29.700 0.007 0.000 0.750 27 E HN 0.013 nan 8.360 nan 0.000 0.458 28 V N 1.542 121.438 119.914 -0.030 0.000 2.255 28 V HA -0.308 3.812 4.120 0.000 0.000 0.247 28 V C 2.482 178.515 176.094 -0.101 0.000 1.051 28 V CA 2.023 64.293 62.300 -0.051 0.000 1.018 28 V CB -0.549 31.241 31.823 -0.055 0.000 0.641 28 V HN 0.250 nan 8.190 nan 0.000 0.445 29 R N 0.082 120.522 120.500 -0.100 0.000 2.127 29 R HA -0.231 4.109 4.340 0.000 0.000 0.228 29 R C 2.391 178.639 176.300 -0.087 0.000 1.125 29 R CA 2.106 58.133 56.100 -0.121 0.000 0.904 29 R CB -0.810 29.454 30.300 -0.060 0.000 0.831 29 R HN 0.444 nan 8.270 nan 0.000 0.431 30 A N 1.654 124.444 122.820 -0.051 0.000 1.882 30 A HA -0.273 4.047 4.320 0.000 0.000 0.220 30 A C 2.138 179.695 177.584 -0.046 0.000 1.253 30 A CA 1.969 53.982 52.037 -0.040 0.000 0.664 30 A CB -1.178 17.797 19.000 -0.041 0.000 0.838 30 A HN 0.458 nan 8.150 nan 0.000 0.460 31 L N -0.464 120.727 121.223 -0.053 0.000 2.010 31 L HA -0.221 4.119 4.340 0.000 0.000 0.219 31 L C 2.502 179.350 176.870 -0.037 0.000 1.077 31 L CA 2.077 56.887 54.840 -0.049 0.000 0.773 31 L CB -1.080 40.968 42.059 -0.018 0.000 0.892 31 L HN 0.508 nan 8.230 nan 0.000 0.436 32 L N -0.752 120.434 121.223 -0.062 0.000 1.961 32 L HA -0.209 4.131 4.340 0.000 0.000 0.210 32 L C 1.846 178.744 176.870 0.048 0.000 1.072 32 L CA 1.384 56.193 54.840 -0.052 0.000 0.749 32 L CB -0.443 41.428 42.059 -0.313 0.000 0.889 32 L HN 0.263 nan 8.230 nan 0.000 0.432 33 E N -0.246 119.984 120.200 0.049 0.000 2.357 33 E HA -0.003 4.347 4.350 0.000 0.000 0.194 33 E C 0.563 177.181 176.600 0.030 0.000 1.177 33 E CA 0.217 56.668 56.400 0.084 0.000 0.998 33 E CB 0.048 29.803 29.700 0.092 0.000 1.106 33 E HN 0.410 nan 8.360 nan 0.000 0.470 34 A N 0.120 122.947 122.820 0.010 0.000 2.624 34 A HA 0.445 4.765 4.320 0.000 0.000 0.287 34 A C 0.846 178.423 177.584 -0.011 0.000 1.087 34 A CA 0.096 52.123 52.037 -0.016 0.000 0.964 34 A CB 0.433 19.405 19.000 -0.047 0.000 1.231 34 A HN 0.197 nan 8.150 nan 0.000 0.551 35 G N -0.291 108.518 108.800 0.015 0.000 2.623 35 G HA2 0.334 4.294 3.960 0.000 0.000 0.281 35 G HA3 0.334 4.294 3.960 0.000 0.000 0.281 35 G C -0.056 174.855 174.900 0.020 0.000 1.087 35 G CA 0.178 45.291 45.100 0.021 0.000 1.244 35 G HN 1.845 nan 8.290 nan 0.000 0.544 36 A N 1.520 124.361 122.820 0.036 0.000 2.393 36 A HA 0.777 5.097 4.320 0.000 0.000 0.306 36 A C 0.009 177.629 177.584 0.059 0.000 1.050 36 A CA -0.787 51.275 52.037 0.042 0.000 0.724 36 A CB 1.209 20.227 19.000 0.031 0.000 1.248 36 A HN 0.465 nan 8.150 nan 0.000 0.424 37 N N 3.269 122.007 118.700 0.064 0.000 2.416 37 N HA 0.219 4.959 4.740 0.000 0.000 0.265 37 N C -2.065 173.485 175.510 0.067 0.000 1.195 37 N CA -1.237 51.853 53.050 0.066 0.000 0.943 37 N CB 1.127 39.650 38.487 0.060 0.000 1.115 37 N HN 0.376 nan 8.380 nan 0.000 0.481 38 P HA 0.106 nan 4.420 nan 0.000 0.246 38 P C -0.875 176.463 177.300 0.065 0.000 1.686 38 P CA 0.198 63.342 63.100 0.073 0.000 0.867 38 P CB -0.378 31.392 31.700 0.116 0.000 1.733 39 N N -2.626 116.109 118.700 0.058 0.000 1.856 39 N HA 0.137 4.877 4.740 0.000 0.000 0.223 39 N C 0.114 175.654 175.510 0.051 0.000 1.438 39 N CA -0.457 52.624 53.050 0.053 0.000 0.693 39 N CB -0.265 38.252 38.487 0.049 0.000 1.051 39 N HN -0.019 nan 8.380 nan 0.000 0.563 40 A N 1.149 124.001 122.820 0.054 0.000 2.386 40 A HA 0.541 4.861 4.320 0.000 0.000 0.248 40 A C -2.398 175.219 177.584 0.055 0.000 1.082 40 A CA -0.857 51.213 52.037 0.054 0.000 0.789 40 A CB -0.082 18.955 19.000 0.061 0.000 1.025 40 A HN 0.058 nan 8.150 nan 0.000 0.490 41 P HA 0.131 nan 4.420 nan 0.000 0.275 41 P C -0.131 177.208 177.300 0.065 0.000 1.228 41 P CA -0.303 62.830 63.100 0.055 0.000 0.786 41 P CB 0.521 32.249 31.700 0.045 0.000 0.927 42 N N 1.177 119.926 118.700 0.082 0.000 2.389 42 N HA -0.017 4.723 4.740 0.000 0.000 0.237 42 N C 0.306 175.906 175.510 0.151 0.000 1.148 42 N CA 0.380 53.487 53.050 0.095 0.000 0.854 42 N CB -0.691 37.843 38.487 0.079 0.000 1.115 42 N HN 0.461 nan 8.380 nan 0.000 0.492 43 S N -1.379 114.384 115.700 0.105 0.000 2.361 43 S HA -0.285 4.185 4.470 0.000 0.000 0.247 43 S C 0.012 174.608 174.600 -0.006 0.000 1.218 43 S CA 0.946 59.183 58.200 0.062 0.000 1.502 43 S CB -2.227 61.020 63.200 0.078 0.000 1.893 43 S HN 0.430 nan 8.310 nan 0.000 0.610 44 Y N 2.229 122.519 120.300 -0.016 0.000 2.557 44 Y HA 0.525 5.075 4.550 0.000 0.000 0.247 44 Y C 1.524 177.425 175.900 0.001 0.000 1.164 44 Y CA 0.108 58.202 58.100 -0.009 0.000 1.218 44 Y CB 0.942 39.395 38.460 -0.012 0.000 1.210 44 Y HN 1.054 nan 8.280 nan 0.000 0.529 45 G N 2.095 110.959 108.800 0.107 0.000 2.330 45 G HA2 -0.182 3.779 3.960 0.000 0.000 0.239 45 G HA3 -0.182 3.779 3.960 0.000 0.000 0.239 45 G C -0.379 174.572 174.900 0.086 0.000 0.818 45 G CA 0.317 45.461 45.100 0.072 0.000 1.189 45 G HN 0.315 nan 8.290 nan 0.000 0.337 46 R N -0.064 120.485 120.500 0.082 0.000 5.523 46 R HA 0.177 4.517 4.340 0.000 0.000 0.269 46 R C 0.347 176.686 176.300 0.065 0.000 0.936 46 R CA -0.504 55.640 56.100 0.073 0.000 1.517 46 R CB 0.484 30.833 30.300 0.082 0.000 1.223 46 R HN 0.876 nan 8.270 nan 0.000 0.672 47 R N 4.680 125.215 120.500 0.057 0.000 2.577 47 R HA 0.557 4.897 4.340 0.000 0.000 0.269 47 R C -2.117 174.211 176.300 0.047 0.000 1.084 47 R CA -1.723 54.408 56.100 0.053 0.000 1.163 47 R CB 0.375 30.706 30.300 0.052 0.000 1.100 47 R HN 0.296 nan 8.270 nan 0.000 0.547 48 P HA -0.101 nan 4.420 nan 0.000 0.274 48 P C 0.819 178.142 177.300 0.039 0.000 1.264 48 P CA -0.301 62.820 63.100 0.034 0.000 0.795 48 P CB 0.346 32.064 31.700 0.030 0.000 1.064 49 I N -1.814 118.777 120.570 0.036 0.000 5.761 49 I HA -0.264 3.906 4.170 0.000 0.000 0.135 49 I C 0.772 176.921 176.117 0.053 0.000 1.816 49 I CA 1.442 62.768 61.300 0.043 0.000 2.044 49 I CB -1.455 36.572 38.000 0.045 0.000 3.387 49 I HN 0.649 nan 8.210 nan 0.000 0.171 50 Q N -1.311 118.520 119.800 0.052 0.000 2.353 50 Q HA 0.186 4.527 4.340 0.000 0.000 0.226 50 Q C 1.189 177.221 176.000 0.054 0.000 0.741 50 Q CA 0.813 56.652 55.803 0.060 0.000 0.934 50 Q CB 0.571 29.345 28.738 0.060 0.000 1.292 50 Q HN 0.302 nan 8.270 nan 0.000 0.481 51 V N 2.431 122.370 119.914 0.041 0.000 3.578 51 V HA 0.277 4.397 4.120 0.000 0.000 0.290 51 V C 0.799 176.906 176.094 0.021 0.000 1.376 51 V CA 0.012 62.328 62.300 0.026 0.000 1.083 51 V CB 0.281 32.109 31.823 0.010 0.000 0.911 51 V HN 0.348 nan 8.190 nan 0.000 0.433 52 M N -0.056 119.561 119.600 0.028 0.000 2.184 52 M HA 0.204 4.684 4.480 0.000 0.000 0.296 52 M C 0.435 176.753 176.300 0.029 0.000 1.165 52 M CA 0.219 55.532 55.300 0.021 0.000 1.175 52 M CB 0.156 32.770 32.600 0.023 0.000 1.392 52 M HN 0.281 nan 8.290 nan 0.000 0.457 53 M N 3.608 123.215 119.600 0.011 0.000 2.557 53 M HA 0.259 4.739 4.480 0.000 0.000 0.328 53 M C -0.951 175.360 176.300 0.017 0.000 1.423 53 M CA -0.328 54.978 55.300 0.010 0.000 1.418 53 M CB 0.275 32.856 32.600 -0.032 0.000 1.381 53 M HN 0.684 nan 8.290 nan 0.000 0.467 54 M N 3.157 122.825 119.600 0.114 0.000 2.235 54 M HA 0.088 4.568 4.480 0.000 0.000 0.316 54 M C 1.381 177.712 176.300 0.052 0.000 1.035 54 M CA 1.520 56.949 55.300 0.215 0.000 1.084 54 M CB -1.151 31.698 32.600 0.416 0.000 1.529 54 M HN 1.010 nan 8.290 nan 0.000 0.440 55 G N 1.160 109.878 108.800 -0.137 0.000 2.217 55 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 55 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 55 G C 0.485 175.114 174.900 -0.452 0.000 0.990 55 G CA 0.458 45.008 45.100 -0.916 0.000 0.627 55 G HN 0.815 nan 8.290 nan 0.000 0.522 56 S N 0.735 116.302 115.700 -0.221 0.000 2.497 56 S HA 0.683 5.153 4.470 0.000 0.000 0.193 56 S C 1.866 176.416 174.600 -0.083 0.000 1.360 56 S CA 0.760 58.874 58.200 -0.142 0.000 1.204 56 S CB -0.215 62.926 63.200 -0.098 0.000 1.171 56 S HN 1.512 nan 8.310 nan 0.000 0.502 57 A N 3.478 126.248 122.820 -0.083 0.000 1.915 57 A HA -0.214 4.106 4.320 0.000 0.000 0.220 57 A C 2.246 179.812 177.584 -0.031 0.000 1.198 57 A CA 1.779 53.792 52.037 -0.041 0.000 0.647 57 A CB -0.567 18.407 19.000 -0.043 0.000 0.825 57 A HN 0.745 nan 8.150 nan 0.000 0.456 58 R N -1.056 119.419 120.500 -0.042 0.000 2.133 58 R HA -0.143 4.197 4.340 0.000 0.000 0.247 58 R C 2.033 178.318 176.300 -0.026 0.000 1.151 58 R CA 1.678 57.760 56.100 -0.031 0.000 0.971 58 R CB -0.578 29.700 30.300 -0.037 0.000 0.866 58 R HN 0.466 nan 8.270 nan 0.000 0.447 59 V N 0.407 120.302 119.914 -0.032 0.000 2.379 59 V HA -0.163 3.957 4.120 0.000 0.000 0.245 59 V C 2.408 178.495 176.094 -0.012 0.000 1.044 59 V CA 1.738 64.021 62.300 -0.027 0.000 1.036 59 V CB -0.604 31.201 31.823 -0.030 0.000 0.664 59 V HN 0.388 nan 8.190 nan 0.000 0.453 60 A N 0.226 123.044 122.820 -0.002 0.000 1.865 60 A HA -0.306 4.014 4.320 0.000 0.000 0.217 60 A C 2.237 179.833 177.584 0.021 0.000 1.191 60 A CA 2.225 54.273 52.037 0.017 0.000 0.623 60 A CB -0.628 18.389 19.000 0.028 0.000 0.826 60 A HN 0.611 nan 8.150 nan 0.000 0.444 61 E N -0.492 119.716 120.200 0.015 0.000 2.097 61 E HA -0.197 4.153 4.350 0.000 0.000 0.196 61 E C 1.912 178.530 176.600 0.030 0.000 1.000 61 E CA 1.247 57.659 56.400 0.021 0.000 0.804 61 E CB -0.187 29.519 29.700 0.009 0.000 0.740 61 E HN 0.466 nan 8.360 nan 0.000 0.454 62 L N 0.580 121.811 121.223 0.013 0.000 1.976 62 L HA -0.187 4.153 4.340 0.000 0.000 0.209 62 L C 2.265 179.144 176.870 0.014 0.000 1.071 62 L CA 1.750 56.593 54.840 0.005 0.000 0.746 62 L CB -0.804 41.227 42.059 -0.046 0.000 0.890 62 L HN 0.344 nan 8.230 nan 0.000 0.432 63 L N -0.601 120.619 121.223 -0.006 0.000 1.976 63 L HA -0.273 4.067 4.340 0.000 0.000 0.209 63 L C 2.683 179.608 176.870 0.091 0.000 1.071 63 L CA 1.086 55.936 54.840 0.018 0.000 0.746 63 L CB -0.813 41.252 42.059 0.010 0.000 0.890 63 L HN 0.230 nan 8.230 nan 0.000 0.432 64 L N -0.407 120.857 121.223 0.069 0.000 1.976 64 L HA -0.257 4.083 4.340 0.000 0.000 0.223 64 L C 1.324 178.245 176.870 0.084 0.000 1.081 64 L CA 1.207 56.089 54.840 0.070 0.000 0.784 64 L CB -0.574 41.518 42.059 0.056 0.000 0.896 64 L HN 0.232 nan 8.230 nan 0.000 0.438 65 L N 0.330 121.605 121.223 0.087 0.000 2.821 65 L HA 0.045 4.385 4.340 0.000 0.000 0.239 65 L C 0.663 177.609 176.870 0.127 0.000 1.391 65 L CA 1.021 55.906 54.840 0.076 0.000 1.231 65 L CB -1.209 40.883 42.059 0.055 0.000 1.598 65 L HN 0.298 nan 8.230 nan 0.000 0.428 66 H N -0.392 118.686 119.070 0.012 0.000 3.514 66 H HA 0.194 4.750 4.556 0.000 0.000 0.268 66 H C 0.695 176.032 175.328 0.015 0.000 1.134 66 H CA 0.541 56.596 56.048 0.012 0.000 1.071 66 H CB 0.962 30.731 29.762 0.012 0.000 2.519 66 H HN 0.291 nan 8.280 nan 0.000 0.792 67 G N 1.250 110.103 108.800 0.087 0.000 2.414 67 G HA2 -0.021 3.939 3.960 0.000 0.000 0.256 67 G HA3 -0.021 3.939 3.960 0.000 0.000 0.256 67 G C -0.199 174.750 174.900 0.082 0.000 1.128 67 G CA 0.105 45.245 45.100 0.066 0.000 0.944 67 G HN 0.647 nan 8.290 nan 0.000 0.500 68 A N 1.255 124.121 122.820 0.076 0.000 2.545 68 A HA 0.668 4.988 4.320 0.000 0.000 0.300 68 A C 0.502 178.120 177.584 0.056 0.000 1.252 68 A CA -0.210 51.868 52.037 0.068 0.000 0.753 68 A CB 0.580 19.623 19.000 0.072 0.000 1.144 68 A HN 1.031 nan 8.150 nan 0.000 0.457 69 E N 3.929 124.159 120.200 0.051 0.000 2.757 69 E HA -0.045 4.305 4.350 0.000 0.000 0.238 69 E C -1.965 174.665 176.600 0.050 0.000 1.057 69 E CA -1.082 55.346 56.400 0.047 0.000 0.952 69 E CB 0.222 29.948 29.700 0.043 0.000 0.934 69 E HN 0.442 nan 8.360 nan 0.000 0.518 70 P HA -0.050 nan 4.420 nan 0.000 0.241 70 P C -0.491 176.841 177.300 0.053 0.000 1.191 70 P CA 0.295 63.428 63.100 0.055 0.000 0.771 70 P CB 0.342 32.078 31.700 0.060 0.000 0.929 71 N N 0.147 118.877 118.700 0.049 0.000 2.485 71 N HA 0.306 5.046 4.740 0.000 0.000 0.243 71 N C -0.979 174.562 175.510 0.052 0.000 0.987 71 N CA -0.460 52.619 53.050 0.048 0.000 0.940 71 N CB 0.494 39.007 38.487 0.042 0.000 1.122 71 N HN 0.078 nan 8.380 nan 0.000 0.509 72 C N 1.632 120.969 119.300 0.061 0.000 2.752 72 C HA 0.629 5.089 4.460 0.000 0.000 0.360 72 C C 0.272 175.308 174.990 0.077 0.000 1.081 72 C CA -1.338 57.718 59.018 0.063 0.000 1.272 72 C CB 0.215 27.991 27.740 0.061 0.000 1.754 72 C HN 0.678 nan 8.230 nan 0.000 0.483 73 A N 1.167 124.029 122.820 0.070 0.000 2.366 73 A HA 0.535 4.855 4.320 0.000 0.000 0.272 73 A C -0.282 177.344 177.584 0.069 0.000 1.135 73 A CA -0.019 52.064 52.037 0.076 0.000 0.804 73 A CB 0.157 19.192 19.000 0.058 0.000 1.064 73 A HN 0.896 nan 8.150 nan 0.000 0.499 74 D N 4.155 124.604 120.400 0.081 0.000 2.416 74 D HA 0.301 4.941 4.640 0.000 0.000 0.240 74 D C -1.553 174.786 176.300 0.065 0.000 1.250 74 D CA -0.799 53.247 54.000 0.078 0.000 0.967 74 D CB 0.459 41.316 40.800 0.094 0.000 1.059 74 D HN 0.289 nan 8.370 nan 0.000 0.512 75 P HA -0.419 nan 4.420 nan 0.000 0.251 75 P C 0.785 178.101 177.300 0.027 0.000 0.764 75 P CA 2.497 65.618 63.100 0.035 0.000 1.085 75 P CB 0.030 31.753 31.700 0.039 0.000 0.796 76 A N -1.970 120.871 122.820 0.035 0.000 1.827 76 A HA -0.248 4.072 4.320 0.000 0.000 0.215 76 A C 2.240 179.841 177.584 0.028 0.000 1.212 76 A CA 3.786 55.837 52.037 0.024 0.000 0.624 76 A CB -2.123 16.904 19.000 0.045 0.000 0.853 76 A HN 0.494 nan 8.150 nan 0.000 0.450 77 T N -2.302 112.319 114.554 0.112 0.000 2.684 77 T HA -0.273 4.077 4.350 0.000 0.000 0.267 77 T C 1.213 176.009 174.700 0.161 0.000 1.032 77 T CA 1.867 64.107 62.100 0.232 0.000 1.155 77 T CB -0.527 68.497 68.868 0.260 0.000 0.857 77 T HN 1.177 nan 8.240 nan 0.000 0.457 78 L N 0.203 121.480 121.223 0.089 0.000 5.060 78 L HA -0.198 4.142 4.340 0.000 0.000 0.408 78 L C 0.780 177.704 176.870 0.090 0.000 0.917 78 L CA 1.362 56.239 54.840 0.062 0.000 1.627 78 L CB -2.402 39.661 42.059 0.007 0.000 1.732 78 L HN 0.786 nan 8.230 nan 0.000 0.611 79 T N -0.608 114.010 114.554 0.108 0.000 2.855 79 T HA 0.411 4.761 4.350 0.000 0.000 0.322 79 T C 0.518 175.329 174.700 0.185 0.000 1.088 79 T CA -0.347 61.785 62.100 0.053 0.000 1.104 79 T CB 0.993 69.881 68.868 0.034 0.000 0.996 79 T HN 0.375 nan 8.240 nan 0.000 0.549 80 R N 1.921 122.670 120.500 0.414 0.000 2.892 80 R HA 0.364 4.704 4.340 0.000 0.000 0.265 80 R C -1.658 174.767 176.300 0.209 0.000 1.025 80 R CA -2.539 53.733 56.100 0.286 0.000 0.982 80 R CB 1.656 32.104 30.300 0.245 0.000 1.185 80 R HN 0.440 nan 8.270 nan 0.000 0.484 81 P HA -0.217 nan 4.420 nan 0.000 0.211 81 P C 1.500 178.842 177.300 0.070 0.000 1.181 81 P CA 1.998 65.153 63.100 0.092 0.000 0.929 81 P CB -0.231 31.513 31.700 0.073 0.000 0.789 82 V N -1.869 118.053 119.914 0.013 0.000 2.495 82 V HA -0.316 3.804 4.120 0.000 0.000 0.260 82 V C 2.265 178.323 176.094 -0.060 0.000 1.097 82 V CA 2.302 64.579 62.300 -0.039 0.000 1.105 82 V CB -2.380 29.372 31.823 -0.119 0.000 0.678 82 V HN 0.084 nan 8.190 nan 0.000 0.469 83 H N 0.475 119.562 119.070 0.029 0.000 2.261 83 H HA -0.089 4.467 4.556 0.000 0.000 0.301 83 H C 2.434 177.769 175.328 0.012 0.000 1.067 83 H CA 2.103 58.162 56.048 0.019 0.000 1.297 83 H CB -0.265 29.512 29.762 0.026 0.000 1.377 83 H HN 0.404 nan 8.280 nan 0.000 0.492 84 D N 0.331 120.832 120.400 0.169 0.000 2.133 84 D HA -0.218 4.422 4.640 0.000 0.000 0.192 84 D C 2.290 178.621 176.300 0.051 0.000 1.001 84 D CA 1.351 55.404 54.000 0.088 0.000 0.844 84 D CB -0.474 40.380 40.800 0.090 0.000 0.944 84 D HN 0.438 nan 8.370 nan 0.000 0.447 85 A N 1.225 124.089 122.820 0.072 0.000 1.892 85 A HA -0.169 4.151 4.320 0.000 0.000 0.218 85 A C 2.373 179.951 177.584 -0.009 0.000 1.188 85 A CA 2.776 54.855 52.037 0.069 0.000 0.631 85 A CB -0.778 18.280 19.000 0.095 0.000 0.822 85 A HN 0.283 nan 8.150 nan 0.000 0.447 86 A N 0.593 123.430 122.820 0.027 0.000 1.902 86 A HA -0.164 4.156 4.320 0.000 0.000 0.217 86 A C 2.192 179.825 177.584 0.083 0.000 1.181 86 A CA 1.810 53.875 52.037 0.045 0.000 0.623 86 A CB -0.509 18.520 19.000 0.049 0.000 0.818 86 A HN 0.745 nan 8.150 nan 0.000 0.443 87 R N -0.853 119.675 120.500 0.047 0.000 2.148 87 R HA 0.023 4.363 4.340 0.000 0.000 0.223 87 R C 1.387 177.737 176.300 0.083 0.000 1.088 87 R CA 1.605 57.730 56.100 0.042 0.000 0.985 87 R CB -0.263 30.025 30.300 -0.020 0.000 0.880 87 R HN 0.329 nan 8.270 nan 0.000 0.451 88 E N -0.078 120.022 120.200 -0.167 0.000 2.474 88 E HA 0.149 4.499 4.350 0.000 0.000 0.194 88 E C 0.734 176.649 176.600 -1.142 0.000 1.041 88 E CA 0.800 56.884 56.400 -0.528 0.000 0.874 88 E CB 0.716 30.023 29.700 -0.655 0.000 0.914 88 E HN 0.578 nan 8.360 nan 0.000 0.498 89 G N 0.282 108.535 108.800 -0.911 0.000 2.159 89 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 89 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 89 G C -0.171 174.406 174.900 -0.537 0.000 0.977 89 G CA 0.147 44.617 45.100 -1.051 0.000 0.652 89 G HN 0.177 nan 8.290 nan 0.000 0.531 90 F N 1.032 120.903 119.950 -0.132 0.000 2.619 90 F HA 0.474 5.001 4.527 0.000 0.000 0.350 90 F C 1.550 177.319 175.800 -0.052 0.000 1.259 90 F CA -1.423 56.528 58.000 -0.082 0.000 1.204 90 F CB 0.350 39.318 39.000 -0.054 0.000 1.556 90 F HN 0.058 nan 8.300 nan 0.000 0.650 91 L N 1.736 123.012 121.223 0.088 0.000 2.043 91 L HA -0.252 4.088 4.340 0.000 0.000 0.212 91 L C 1.482 178.361 176.870 0.014 0.000 1.075 91 L CA 1.796 56.656 54.840 0.034 0.000 0.752 91 L CB -0.885 41.169 42.059 -0.010 0.000 0.891 91 L HN 0.433 nan 8.230 nan 0.000 0.432 92 D N -0.928 119.491 120.400 0.033 0.000 2.242 92 D HA -0.275 4.365 4.640 0.000 0.000 0.193 92 D C 2.098 178.411 176.300 0.020 0.000 1.005 92 D CA 2.740 56.742 54.000 0.002 0.000 0.856 92 D CB -0.751 40.049 40.800 -0.001 0.000 1.001 92 D HN 0.487 nan 8.370 nan 0.000 0.452 93 T N -0.255 114.340 114.554 0.069 0.000 2.759 93 T HA -0.188 4.162 4.350 0.000 0.000 0.269 93 T C 1.893 176.643 174.700 0.083 0.000 1.042 93 T CA 0.850 62.994 62.100 0.074 0.000 1.140 93 T CB -0.558 68.377 68.868 0.112 0.000 0.864 93 T HN 0.027 nan 8.240 nan 0.000 0.455 94 L N 1.656 122.936 121.223 0.096 0.000 1.955 94 L HA -0.066 4.274 4.340 0.000 0.000 0.213 94 L C 2.670 179.627 176.870 0.144 0.000 1.072 94 L CA 1.573 56.481 54.840 0.112 0.000 0.755 94 L CB -1.048 41.089 42.059 0.130 0.000 0.888 94 L HN 0.159 nan 8.230 nan 0.000 0.432 95 V N -0.938 119.018 119.914 0.070 0.000 2.282 95 V HA -0.347 3.773 4.120 0.000 0.000 0.249 95 V C 2.548 178.694 176.094 0.086 0.000 1.057 95 V CA 1.881 64.205 62.300 0.039 0.000 1.032 95 V CB -0.762 30.901 31.823 -0.266 0.000 0.645 95 V HN 0.401 nan 8.190 nan 0.000 0.447 96 V N -0.718 119.220 119.914 0.040 0.000 2.332 96 V HA -0.257 3.863 4.120 0.000 0.000 0.248 96 V C 2.373 178.513 176.094 0.076 0.000 1.055 96 V CA 1.783 64.108 62.300 0.041 0.000 1.038 96 V CB -0.582 31.256 31.823 0.025 0.000 0.651 96 V HN 0.384 nan 8.190 nan 0.000 0.450 97 L N -0.620 120.662 121.223 0.099 0.000 2.046 97 L HA -0.155 4.185 4.340 0.000 0.000 0.208 97 L C 2.392 179.362 176.870 0.166 0.000 1.077 97 L CA 1.985 56.890 54.840 0.108 0.000 0.747 97 L CB -1.305 40.811 42.059 0.096 0.000 0.896 97 L HN 0.456 nan 8.230 nan 0.000 0.432 98 H N 0.479 119.597 119.070 0.080 0.000 2.253 98 H HA -0.122 4.434 4.556 0.000 0.000 0.296 98 H C 2.395 177.771 175.328 0.079 0.000 1.067 98 H CA 2.057 58.166 56.048 0.101 0.000 1.245 98 H CB -0.083 29.805 29.762 0.210 0.000 1.364 98 H HN 0.143 nan 8.280 nan 0.000 0.494 99 R N -0.016 120.499 120.500 0.024 0.000 2.154 99 R HA -0.152 4.188 4.340 0.000 0.000 0.248 99 R C 2.504 178.800 176.300 -0.007 0.000 1.155 99 R CA 1.197 57.248 56.100 -0.081 0.000 0.979 99 R CB -0.431 29.841 30.300 -0.046 0.000 0.869 99 R HN 0.403 nan 8.270 nan 0.000 0.452 100 A N -0.498 122.350 122.820 0.047 0.000 1.933 100 A HA 0.004 4.324 4.320 0.000 0.000 0.218 100 A C 1.839 179.457 177.584 0.058 0.000 1.175 100 A CA 1.868 53.935 52.037 0.050 0.000 0.628 100 A CB -0.177 18.860 19.000 0.061 0.000 0.814 100 A HN 0.523 nan 8.150 nan 0.000 0.444 101 G N -2.825 106.030 108.800 0.091 0.000 3.382 101 G HA2 0.317 4.277 3.960 0.000 0.000 0.214 101 G HA3 0.317 4.277 3.960 0.000 0.000 0.214 101 G C 0.495 175.461 174.900 0.109 0.000 1.025 101 G CA 0.046 45.200 45.100 0.090 0.000 0.869 101 G HN 1.375 nan 8.290 nan 0.000 0.458 102 A N 2.048 124.929 122.820 0.103 0.000 2.566 102 A HA 0.465 4.785 4.320 0.000 0.000 0.245 102 A C 0.965 178.580 177.584 0.052 0.000 1.056 102 A CA 0.839 52.916 52.037 0.066 0.000 0.757 102 A CB -0.256 18.773 19.000 0.049 0.000 0.979 102 A HN 1.012 nan 8.150 nan 0.000 0.508 103 R N 2.957 123.462 120.500 0.009 0.000 2.248 103 R HA 0.298 4.638 4.340 0.000 0.000 0.328 103 R C -0.237 175.984 176.300 -0.132 0.000 1.067 103 R CA -0.726 55.353 56.100 -0.035 0.000 0.924 103 R CB 0.050 30.345 30.300 -0.008 0.000 1.013 103 R HN 0.530 nan 8.270 nan 0.000 0.454 104 L N -0.636 120.437 121.223 -0.251 0.000 2.821 104 L HA 0.236 4.576 4.340 0.000 0.000 0.254 104 L C -0.764 175.982 176.870 -0.206 0.000 1.151 104 L CA 0.431 55.091 54.840 -0.300 0.000 0.937 104 L CB -1.194 40.567 42.059 -0.497 0.000 1.141 104 L HN 0.671 nan 8.230 nan 0.000 0.425 105 D N -0.884 119.432 120.400 -0.141 0.000 2.823 105 D HA 0.495 5.135 4.640 0.000 0.000 0.255 105 D C -1.043 175.235 176.300 -0.037 0.000 1.257 105 D CA 0.016 53.968 54.000 -0.079 0.000 0.803 105 D CB 1.246 42.012 40.800 -0.058 0.000 1.384 105 D HN -0.017 nan 8.370 nan 0.000 0.541 106 V N 0.839 120.732 119.914 -0.035 0.000 3.001 106 V HA 0.621 4.741 4.120 0.000 0.000 0.314 106 V C -0.006 176.220 176.094 0.220 0.000 1.099 106 V CA -0.811 61.523 62.300 0.056 0.000 0.989 106 V CB 2.578 34.420 31.823 0.032 0.000 1.040 106 V HN 0.175 nan 8.190 nan 0.000 0.434 107 R N 1.171 121.809 120.500 0.229 0.000 2.803 107 R HA 0.568 4.908 4.340 0.000 0.000 0.276 107 R C -1.378 174.999 176.300 0.129 0.000 0.978 107 R CA -0.781 55.445 56.100 0.210 0.000 0.939 107 R CB 2.032 32.398 30.300 0.111 0.000 1.179 107 R HN 0.939 nan 8.270 nan 0.000 0.472 108 D N 0.369 120.765 120.400 -0.006 0.000 2.549 108 D HA 0.244 4.884 4.640 0.000 0.000 0.270 108 D C 0.793 177.130 176.300 0.062 0.000 1.181 108 D CA -0.641 53.355 54.000 -0.007 0.000 1.070 108 D CB 0.388 41.140 40.800 -0.080 0.000 1.154 108 D HN 0.405 nan 8.370 nan 0.000 0.602 109 A N -0.401 122.423 122.820 0.006 0.000 1.986 109 A HA -0.167 4.153 4.320 0.000 0.000 0.220 109 A C 1.433 178.772 177.584 -0.409 0.000 1.171 109 A CA 0.975 52.785 52.037 -0.378 0.000 0.640 109 A CB -0.893 17.552 19.000 -0.925 0.000 0.811 109 A HN 0.692 nan 8.150 nan 0.000 0.451 110 W N -0.410 120.853 121.300 -0.062 0.000 3.388 110 W HA 0.367 5.027 4.660 0.000 0.000 0.324 110 W C 1.152 177.646 176.519 -0.042 0.000 1.250 110 W CA 0.049 57.365 57.345 -0.048 0.000 1.809 110 W CB -0.510 28.919 29.460 -0.052 0.000 1.083 110 W HN 0.587 nan 8.180 nan 0.000 0.685 111 G N 2.824 111.708 108.800 0.140 0.000 2.381 111 G HA2 -0.302 3.658 3.960 0.000 0.000 0.281 111 G HA3 -0.302 3.658 3.960 0.000 0.000 0.281 111 G C -0.231 174.733 174.900 0.106 0.000 0.984 111 G CA -0.150 45.005 45.100 0.091 0.000 1.339 111 G HN 0.262 nan 8.290 nan 0.000 0.485 112 R N 0.118 120.680 120.500 0.104 0.000 2.574 112 R HA 0.456 4.796 4.340 0.000 0.000 0.288 112 R C -0.434 175.993 176.300 0.212 0.000 1.004 112 R CA -1.157 55.004 56.100 0.102 0.000 0.895 112 R CB 1.527 31.859 30.300 0.052 0.000 1.191 112 R HN 0.192 nan 8.270 nan 0.000 0.444 113 L N 4.196 125.523 121.223 0.175 0.000 2.397 113 L HA 0.250 4.590 4.340 0.000 0.000 0.271 113 L C -1.460 175.515 176.870 0.174 0.000 1.148 113 L CA -2.106 52.832 54.840 0.163 0.000 0.825 113 L CB 0.792 42.884 42.059 0.055 0.000 1.117 113 L HN 0.414 nan 8.230 nan 0.000 0.456 114 P HA -0.165 nan 4.420 nan 0.000 0.216 114 P C 1.699 179.025 177.300 0.043 0.000 1.150 114 P CA 1.008 64.141 63.100 0.055 0.000 0.843 114 P CB 0.183 31.788 31.700 -0.158 0.000 0.787 115 V N 0.639 120.555 119.914 0.003 0.000 2.231 115 V HA -0.318 3.802 4.120 0.000 0.000 0.250 115 V C 2.027 178.128 176.094 0.011 0.000 1.058 115 V CA 2.382 64.681 62.300 -0.002 0.000 1.022 115 V CB -1.487 30.324 31.823 -0.019 0.000 0.640 115 V HN 0.142 nan 8.190 nan 0.000 0.445 116 D N 0.103 120.517 120.400 0.023 0.000 2.116 116 D HA -0.159 4.481 4.640 0.000 0.000 0.193 116 D C 2.196 178.492 176.300 -0.007 0.000 0.998 116 D CA 1.477 55.484 54.000 0.012 0.000 0.836 116 D CB -0.266 40.550 40.800 0.027 0.000 0.951 116 D HN 0.382 nan 8.370 nan 0.000 0.449 117 L N 0.940 122.171 121.223 0.012 0.000 1.955 117 L HA -0.208 4.132 4.340 0.000 0.000 0.213 117 L C 2.739 179.575 176.870 -0.056 0.000 1.072 117 L CA 1.460 56.286 54.840 -0.023 0.000 0.755 117 L CB -0.595 41.479 42.059 0.025 0.000 0.888 117 L HN -0.019 nan 8.230 nan 0.000 0.432 118 A N -0.473 122.344 122.820 -0.004 0.000 1.917 118 A HA -0.261 4.059 4.320 0.000 0.000 0.219 118 A C 2.181 179.736 177.584 -0.048 0.000 1.182 118 A CA 1.991 54.035 52.037 0.012 0.000 0.633 118 A CB -0.581 18.466 19.000 0.078 0.000 0.819 118 A HN 0.496 nan 8.150 nan 0.000 0.448 119 E N -0.919 119.262 120.200 -0.032 0.000 2.077 119 E HA -0.211 4.139 4.350 0.000 0.000 0.193 119 E C 2.109 178.665 176.600 -0.072 0.000 0.989 119 E CA 1.191 57.569 56.400 -0.036 0.000 0.800 119 E CB -0.120 29.567 29.700 -0.021 0.000 0.746 119 E HN 0.814 nan 8.360 nan 0.000 0.452 120 E N 0.556 120.703 120.200 -0.088 0.000 2.007 120 E HA -0.188 4.162 4.350 0.000 0.000 0.194 120 E C 1.974 178.477 176.600 -0.161 0.000 0.999 120 E CA 0.713 57.050 56.400 -0.105 0.000 0.811 120 E CB 0.070 29.711 29.700 -0.098 0.000 0.762 120 E HN 0.117 nan 8.360 nan 0.000 0.450 121 L N -0.018 121.047 121.223 -0.264 0.000 2.450 121 L HA -0.057 4.283 4.340 0.000 0.000 0.224 121 L C 1.444 178.081 176.870 -0.389 0.000 1.149 121 L CA 1.779 56.382 54.840 -0.395 0.000 0.816 121 L CB -0.885 40.772 42.059 -0.671 0.000 0.932 121 L HN 0.602 nan 8.230 nan 0.000 0.449 122 G N -0.548 108.091 108.800 -0.267 0.000 2.142 122 G HA2 -0.282 3.678 3.960 0.000 0.000 0.225 122 G HA3 -0.282 3.678 3.960 0.000 0.000 0.225 122 G C 0.220 175.104 174.900 -0.026 0.000 1.015 122 G CA -0.045 44.981 45.100 -0.123 0.000 0.716 122 G HN 0.610 nan 8.290 nan 0.000 0.508 123 H N 0.565 119.616 119.070 -0.031 0.000 2.855 123 H HA 0.266 4.822 4.556 0.000 0.000 0.238 123 H C 1.950 177.273 175.328 -0.009 0.000 1.847 123 H CA -0.632 55.398 56.048 -0.030 0.000 1.368 123 H CB 0.491 30.221 29.762 -0.053 0.000 1.758 123 H HN 0.115 nan 8.280 nan 0.000 0.546 124 R N 2.077 122.640 120.500 0.105 0.000 2.168 124 R HA -0.240 4.100 4.340 0.000 0.000 0.242 124 R C 1.457 177.800 176.300 0.071 0.000 1.123 124 R CA 2.378 58.518 56.100 0.066 0.000 0.928 124 R CB -0.548 29.782 30.300 0.049 0.000 0.873 124 R HN 0.788 nan 8.270 nan 0.000 0.434 125 D N -0.278 120.163 120.400 0.069 0.000 2.205 125 D HA -0.185 4.455 4.640 0.000 0.000 0.190 125 D C 1.971 178.330 176.300 0.098 0.000 1.002 125 D CA 2.065 56.105 54.000 0.068 0.000 0.848 125 D CB -0.879 39.946 40.800 0.042 0.000 0.975 125 D HN 0.220 nan 8.370 nan 0.000 0.449 126 V N 2.022 121.995 119.914 0.098 0.000 2.392 126 V HA -0.242 3.878 4.120 0.000 0.000 0.249 126 V C 3.009 179.171 176.094 0.113 0.000 1.059 126 V CA 1.948 64.324 62.300 0.126 0.000 1.051 126 V CB -1.058 30.826 31.823 0.101 0.000 0.658 126 V HN 0.431 nan 8.190 nan 0.000 0.455 127 A N -0.335 122.538 122.820 0.089 0.000 1.917 127 A HA -0.288 4.032 4.320 0.000 0.000 0.219 127 A C 2.435 180.047 177.584 0.047 0.000 1.182 127 A CA 2.238 54.307 52.037 0.053 0.000 0.633 127 A CB -0.530 18.496 19.000 0.042 0.000 0.819 127 A HN 0.492 nan 8.150 nan 0.000 0.448 128 R N -2.439 118.104 120.500 0.072 0.000 2.057 128 R HA -0.112 4.228 4.340 0.000 0.000 0.229 128 R C 2.103 178.458 176.300 0.091 0.000 1.136 128 R CA 1.540 57.683 56.100 0.072 0.000 0.952 128 R CB -0.480 29.869 30.300 0.082 0.000 0.848 128 R HN 0.620 nan 8.270 nan 0.000 0.430 129 Y N 0.929 121.243 120.300 0.022 0.000 2.465 129 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 129 Y C 1.438 177.350 175.900 0.021 0.000 1.150 129 Y CA 1.239 59.356 58.100 0.030 0.000 1.293 129 Y CB 0.073 38.556 38.460 0.038 0.000 0.977 129 Y HN 0.060 nan 8.280 nan 0.000 0.556 130 L N -0.977 120.173 121.223 -0.121 0.000 2.537 130 L HA 0.152 4.492 4.340 0.000 0.000 0.224 130 L C 1.778 178.565 176.870 -0.139 0.000 1.065 130 L CA 0.097 54.818 54.840 -0.199 0.000 0.860 130 L CB -0.053 41.949 42.059 -0.096 0.000 1.086 130 L HN -0.169 nan 8.230 nan 0.000 0.482 131 R N 1.320 121.777 120.500 -0.072 0.000 3.732 131 R HA 0.400 4.740 4.340 0.000 0.000 0.258 131 R C -0.725 175.545 176.300 -0.050 0.000 1.661 131 R CA 0.249 56.321 56.100 -0.047 0.000 1.424 131 R CB -0.166 30.124 30.300 -0.017 0.000 1.308 131 R HN 0.222 nan 8.270 nan 0.000 0.634 132 A N -1.327 121.438 122.820 -0.092 0.000 2.522 132 A HA 0.462 4.782 4.320 0.000 0.000 0.294 132 A C -0.011 177.478 177.584 -0.158 0.000 1.001 132 A CA -0.212 51.775 52.037 -0.084 0.000 0.642 132 A CB -0.005 18.967 19.000 -0.047 0.000 1.326 132 A HN 0.509 nan 8.150 nan 0.000 0.435 133 A N -1.715 121.038 122.820 -0.110 0.000 2.945 133 A HA 0.356 4.676 4.320 0.000 0.000 0.263 133 A C 1.147 178.676 177.584 -0.092 0.000 1.293 133 A CA 2.709 54.684 52.037 -0.104 0.000 0.944 133 A CB -2.073 16.784 19.000 -0.239 0.000 1.093 133 A HN 2.896 nan 8.150 nan 0.000 0.786 134 A N 0.000 122.765 122.820 -0.091 0.000 2.254 134 A HA 0.000 4.320 4.320 0.000 0.000 0.244 134 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 134 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486